Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\OxoleDFTQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=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=101,11=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=101,11=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 1.13696 -0.00001 0.09377 H 1.53433 -0.00001 1.12372 H 1.94935 -0.00002 -0.63802 C -0.98141 -0.66505 0.03154 H -1.77471 -1.39441 0.07205 C -0.9814 0.66506 0.03154 H -1.77469 1.39444 0.07207 O 0.31381 1.15095 -0.09819 O 0.31379 -1.15095 -0.09818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1039 estimate D2E/DX2 ! ! R2 R(1,3) 1.0934 estimate D2E/DX2 ! ! R3 R(1,8) 1.428 estimate D2E/DX2 ! ! R4 R(1,9) 1.428 estimate D2E/DX2 ! ! R5 R(4,5) 1.0784 estimate D2E/DX2 ! ! R6 R(4,6) 1.3301 estimate D2E/DX2 ! ! R7 R(4,9) 1.3894 estimate D2E/DX2 ! ! R8 R(6,7) 1.0784 estimate D2E/DX2 ! ! R9 R(6,8) 1.3894 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.915 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4458 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4454 estimate D2E/DX2 ! ! A4 A(3,1,8) 109.7757 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.7754 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4133 estimate D2E/DX2 ! ! A7 A(5,4,6) 132.5583 estimate D2E/DX2 ! ! A8 A(5,4,9) 116.9191 estimate D2E/DX2 ! ! A9 A(6,4,9) 110.4698 estimate D2E/DX2 ! ! A10 A(4,6,7) 132.5586 estimate D2E/DX2 ! ! A11 A(4,6,8) 110.4696 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.919 estimate D2E/DX2 ! ! A13 A(1,8,6) 104.0607 estimate D2E/DX2 ! ! A14 A(1,9,4) 104.0606 estimate D2E/DX2 ! ! D1 D(2,1,8,6) -100.5551 estimate D2E/DX2 ! ! D2 D(3,1,8,6) 137.4906 estimate D2E/DX2 ! ! D3 D(9,1,8,6) 18.1783 estimate D2E/DX2 ! ! D4 D(2,1,9,4) 100.5552 estimate D2E/DX2 ! ! D5 D(3,1,9,4) -137.491 estimate D2E/DX2 ! ! D6 D(8,1,9,4) -18.1784 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0029 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -177.2032 estimate D2E/DX2 ! ! D9 D(9,4,6,7) 177.2058 estimate D2E/DX2 ! ! D10 D(9,4,6,8) -0.0003 estimate D2E/DX2 ! ! D11 D(5,4,9,1) -170.9421 estimate D2E/DX2 ! ! D12 D(6,4,9,1) 11.3682 estimate D2E/DX2 ! ! D13 D(4,6,8,1) -11.3679 estimate D2E/DX2 ! ! D14 D(7,6,8,1) 170.9399 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 1.136962 -0.000007 0.093774 2 1 0 1.534331 -0.000013 1.123724 3 1 0 1.949348 -0.000018 -0.638018 4 6 0 -0.981406 -0.665048 0.031542 5 1 0 -1.774713 -1.394405 0.072045 6 6 0 -0.981396 0.665064 0.031537 7 1 0 -1.774687 1.394438 0.072074 8 8 0 0.313808 1.150945 -0.098185 9 8 0 0.313786 -1.150952 -0.098182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103947 0.000000 3 H 1.093385 1.809965 0.000000 4 C 2.221179 2.822068 3.078944 0.000000 5 H 3.228416 3.741675 4.039447 1.078396 0.000000 6 C 2.221178 2.822071 3.078944 1.330112 2.207353 7 H 3.228413 3.741666 4.039452 2.207356 2.788843 8 O 1.427978 2.075438 2.071503 2.234332 3.296924 9 O 1.427985 2.075438 2.071505 1.389408 2.109520 6 7 8 9 6 C 0.000000 7 H 1.078397 0.000000 8 O 1.389411 2.109523 0.000000 9 O 2.234332 3.296925 2.301897 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 1.136962 -0.000009 0.093774 2 1 0 1.534331 -0.000016 1.123724 3 1 0 1.949348 -0.000022 -0.638018 4 6 0 -0.981407 -0.665046 0.031542 5 1 0 -1.774715 -1.394402 0.072045 6 6 0 -0.981395 0.665066 0.031537 7 1 0 -1.774684 1.394441 0.072074 8 8 0 0.313810 1.150944 -0.098185 9 8 0 0.313784 -1.150953 -0.098182 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520327 8.5605819 4.5431358 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148547251036 -0.000017294760 0.177206830278 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 2.148547251036 -0.000017294760 0.177206830278 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 2.148547251036 -0.000017294760 0.177206830278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148547251036 -0.000017294760 0.177206830278 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.899465834712 -0.000030054423 2.123530260843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.899465834712 -0.000030054423 2.123530260843 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 2.899465834712 -0.000030054423 2.123530260843 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 3.683734305184 -0.000040987482 -1.205679635959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 3.683734305184 -0.000040987482 -1.205679635959 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 3.683734305184 -0.000040987482 -1.205679635959 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 -1.854590496339 -1.256755074937 0.059605393576 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 C4 Shell 12 SP 3 bf 27 - 30 -1.854590496339 -1.256755074937 0.059605393576 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 C4 Shell 13 SP 1 bf 31 - 34 -1.854590496339 -1.256755074937 0.059605393576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 -1.854590496339 -1.256755074937 0.059605393576 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -3.353726074395 -2.635037220544 0.136144971136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -3.353726074395 -2.635037220544 0.136144971136 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -3.353726074395 -2.635037220544 0.136144971136 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 18 S 6 bf 46 - 46 -1.854566841544 1.256792331087 0.059595944945 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 C6 Shell 19 SP 3 bf 47 - 50 -1.854566841544 1.256792331087 0.059595944945 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 C6 Shell 20 SP 1 bf 51 - 54 -1.854566841544 1.256792331087 0.059595944945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 21 D 1 bf 55 - 60 -1.854566841544 1.256792331087 0.059595944945 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -3.353666966406 2.635112276968 0.136199773194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -3.353666966406 2.635112276968 0.136199773194 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -3.353666966406 2.635112276968 0.136199773194 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 0.593015742564 2.174969721584 -0.185543108465 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 0.593015742564 2.174969721584 -0.185543108465 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 0.593015742564 2.174969721584 -0.185543108465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 0.593015742564 2.174969721584 -0.185543108465 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 0.592965935184 -2.174985194441 -0.185537439286 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 0.592965935184 -2.174985194441 -0.185537439286 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 0.592965935184 -2.174985194441 -0.185537439286 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 0.592965935184 -2.174985194441 -0.185537439286 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6639443050 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.116361492 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17703 -10.29345 -10.23542 -10.23452 Alpha occ. eigenvalues -- -1.10946 -1.01375 -0.76941 -0.64986 -0.61269 Alpha occ. eigenvalues -- -0.53870 -0.50466 -0.45112 -0.44093 -0.38841 Alpha occ. eigenvalues -- -0.36726 -0.35218 -0.33783 -0.19615 Alpha virt. eigenvalues -- 0.03664 0.11514 0.11915 0.13032 0.14061 Alpha virt. eigenvalues -- 0.16631 0.16674 0.19413 0.32271 0.39108 Alpha virt. eigenvalues -- 0.48122 0.51764 0.53229 0.54451 0.57791 Alpha virt. eigenvalues -- 0.60174 0.62266 0.66320 0.72330 0.79548 Alpha virt. eigenvalues -- 0.81541 0.82024 0.85096 0.88799 0.94434 Alpha virt. eigenvalues -- 1.00334 1.02769 1.05391 1.05536 1.13584 Alpha virt. eigenvalues -- 1.20996 1.26344 1.34518 1.39742 1.40830 Alpha virt. eigenvalues -- 1.50516 1.53044 1.66959 1.70367 1.78888 Alpha virt. eigenvalues -- 1.86905 1.87191 1.92591 1.92669 1.94296 Alpha virt. eigenvalues -- 1.94759 2.04674 2.05349 2.06625 2.08227 Alpha virt. eigenvalues -- 2.23221 2.39287 2.40604 2.43087 2.44670 Alpha virt. eigenvalues -- 2.50423 2.51114 2.57065 2.61769 2.66657 Alpha virt. eigenvalues -- 2.71854 2.76435 2.79052 2.82679 2.93777 Alpha virt. eigenvalues -- 3.01356 3.14355 3.23137 3.25626 3.40227 Alpha virt. eigenvalues -- 3.71553 3.93301 4.07449 4.24931 4.43438 Alpha virt. eigenvalues -- 4.60649 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17703 -10.29345 -10.23542 -10.23452 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00000 0.00033 0.04855 -0.00050 0.00000 3 2PX 0.00000 -0.00023 -0.00100 -0.00015 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00009 0.00000 6 3S -0.00002 -0.00270 -0.01355 0.00289 0.00000 7 3PX 0.00001 0.00075 0.00069 -0.00212 0.00000 8 3PY -0.00115 0.00001 0.00000 0.00000 -0.00034 9 3PZ 0.00000 0.00036 -0.00047 0.00031 0.00000 10 4XX 0.00000 0.00021 -0.00862 0.00025 0.00000 11 4YY 0.00000 0.00038 -0.00870 0.00005 0.00000 12 4ZZ 0.00000 0.00013 -0.00874 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90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.73433 72 3PX 0.00000 0.15072 73 3PY 0.00000 0.00000 0.27195 74 3PZ 0.00000 0.00000 0.00000 0.42633 75 4XX 0.00146 0.00000 0.00000 0.00000 0.00095 76 4YY -0.01144 0.00000 0.00000 0.00000 -0.00014 77 4ZZ -0.00810 0.00000 0.00000 0.00000 0.00002 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00035 0.00000 -0.00062 0.00000 0.00000 83 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 84 2PY -0.00118 0.00000 -0.00626 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00041 0.00000 86 3S 0.00590 0.00000 -0.00569 0.00000 -0.00001 87 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 88 3PY -0.00569 0.00000 -0.02538 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 0.00390 0.00000 90 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 91 4YY -0.00028 0.00000 0.00005 0.00000 0.00000 92 4ZZ 0.00002 0.00000 0.00004 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 77 78 79 80 76 4YY 0.00288 77 4ZZ -0.00011 0.00073 78 4XY 0.00000 0.00000 0.00165 79 4XZ 0.00000 0.00000 0.00000 0.00061 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00028 0.00002 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00005 0.00004 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07567 82 2S -0.04167 0.50567 83 2PX 0.00000 0.00000 0.53842 84 2PY 0.00000 0.00000 0.00000 0.66451 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.82399 86 3S -0.04079 0.45109 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14166 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21256 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29548 90 4XX -0.00059 0.00149 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00597 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.73433 87 3PX 0.00000 0.15072 88 3PY 0.00000 0.00000 0.27195 89 3PZ 0.00000 0.00000 0.00000 0.42633 90 4XX 0.00146 0.00000 0.00000 0.00000 0.00095 91 4YY -0.01144 0.00000 0.00000 0.00000 -0.00014 92 4ZZ -0.00810 0.00000 0.00000 0.00000 0.00002 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00288 92 4ZZ -0.00011 0.00073 93 4XY 0.00000 0.00000 0.00165 94 4XZ 0.00000 0.00000 0.00000 0.00061 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71771 3 2PX 0.66949 4 2PY 0.53021 5 2PZ 0.77386 6 3S 0.42914 7 3PX 0.16799 8 3PY 0.09202 9 3PZ 0.27917 10 4XX -0.00198 11 4YY 0.00362 12 4ZZ -0.00673 13 4XY 0.02488 14 4XZ 0.01842 15 4YZ 0.01120 16 2 H 1S 0.54403 17 2S 0.34951 18 3PX 0.00234 19 3PY 0.00113 20 3PZ 0.00720 21 3 H 1S 0.54454 22 2S 0.32715 23 3PX 0.00514 24 3PY 0.00107 25 3PZ 0.00478 26 4 C 1S 1.99171 27 2S 0.71019 28 2PX 0.62253 29 2PY 0.76864 30 2PZ 0.64223 31 3S 0.43553 32 3PX 0.10902 33 3PY 0.15484 34 3PZ 0.43554 35 4XX 0.00666 36 4YY 0.00222 37 4ZZ -0.02615 38 4XY 0.01918 39 4XZ 0.00895 40 4YZ 0.00915 41 5 H 1S 0.53243 42 2S 0.33295 43 3PX 0.00551 44 3PY 0.00469 45 3PZ 0.00332 46 6 C 1S 1.99171 47 2S 0.71019 48 2PX 0.62253 49 2PY 0.76864 50 2PZ 0.64224 51 3S 0.43553 52 3PX 0.10902 53 3PY 0.15484 54 3PZ 0.43554 55 4XX 0.00666 56 4YY 0.00222 57 4ZZ -0.02615 58 4XY 0.01918 59 4XZ 0.00895 60 4YZ 0.00915 61 7 H 1S 0.53243 62 2S 0.33295 63 3PX 0.00551 64 3PY 0.00469 65 3PZ 0.00332 66 8 O 1S 1.99239 67 2S 0.90127 68 2PX 0.81699 69 2PY 0.96214 70 2PZ 1.13039 71 3S 1.00901 72 3PX 0.40970 73 3PY 0.56236 74 3PZ 0.68859 75 4XX 0.00972 76 4YY -0.00068 77 4ZZ -0.01475 78 4XY 0.01081 79 4XZ 0.00487 80 4YZ 0.00411 81 9 O 1S 1.99239 82 2S 0.90127 83 2PX 0.81699 84 2PY 0.96214 85 2PZ 1.13039 86 3S 1.00902 87 3PX 0.40970 88 3PY 0.56236 89 3PZ 0.68859 90 4XX 0.00972 91 4YY -0.00068 92 4ZZ -0.01475 93 4XY 0.01081 94 4XZ 0.00487 95 4YZ 0.00411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536092 0.361737 0.380848 -0.059321 0.006127 -0.059321 2 H 0.361737 0.704651 -0.068824 0.007272 -0.000048 0.007273 3 H 0.380848 -0.068824 0.626012 0.004411 -0.000208 0.004410 4 C -0.059321 0.007272 0.004411 4.763631 0.383750 0.628812 5 H 0.006127 -0.000048 -0.000208 0.383750 0.559780 -0.040550 6 C -0.059321 0.007273 0.004410 0.628812 -0.040550 4.763634 7 H 0.006127 -0.000048 -0.000208 -0.040549 0.000978 0.383749 8 O 0.264351 -0.053903 -0.031882 -0.048000 0.002705 0.250233 9 O 0.264348 -0.053903 -0.031882 0.250234 -0.033652 -0.048001 7 8 9 1 C 0.006127 0.264351 0.264348 2 H -0.000048 -0.053903 -0.053903 3 H -0.000208 -0.031882 -0.031882 4 C -0.040549 -0.048000 0.250234 5 H 0.000978 0.002705 -0.033652 6 C 0.383749 0.250233 -0.048001 7 H 0.559780 -0.033652 0.002705 8 O -0.033652 8.179324 -0.042233 9 O 0.002705 -0.042233 8.179328 Mulliken charges: 1 1 C 0.299013 2 H 0.095793 3 H 0.117323 4 C 0.109760 5 H 0.121119 6 C 0.109760 7 H 0.121119 8 O -0.486943 9 O -0.486944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512129 4 C 0.230879 6 C 0.230879 8 O -0.486943 9 O -0.486944 Electronic spatial extent (au): = 296.4296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5862 Y= 0.0000 Z= 0.3882 Tot= 0.7030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0537 YY= -30.8745 ZZ= -29.5307 XY= -0.0001 XZ= -0.0941 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7659 YY= -3.0549 ZZ= -1.7111 XY= -0.0001 XZ= -0.0941 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1589 YYY= 0.0002 ZZZ= -0.8271 XYY= -6.2902 XXY= -0.0002 XXZ= -0.4039 XZZ= 3.2702 YZZ= 0.0000 YYZ= 0.3616 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8905 YYYY= -155.2060 ZZZZ= -35.2008 XXXY= 0.0002 XXXZ= -3.0466 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.1458 ZZZY= 0.0000 XXYY= -46.8016 XXZZ= -36.6898 YYZZ= -32.3532 XXYZ= 0.0002 YYXZ= -0.0846 ZZXY= 0.0000 N-N= 1.776639443050D+02 E-N=-9.803474693374D+02 KE= 2.647900727928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177038 29.026903 2 O -19.177034 29.027249 3 O -10.293451 15.889174 4 O -10.235419 15.874311 5 O -10.234519 15.888180 6 O -1.109462 2.292183 7 O -1.013752 2.788084 8 O -0.769408 1.771880 9 O -0.649865 1.929191 10 O -0.612692 1.768852 11 O -0.538700 1.340301 12 O -0.504658 1.277672 13 O -0.451123 1.627279 14 O -0.440930 1.750551 15 O -0.388406 2.027793 16 O -0.367259 2.410983 17 O -0.352184 1.366201 18 O -0.337827 2.362057 19 O -0.196153 1.976193 20 V 0.036642 1.649980 21 V 0.115145 1.816951 22 V 0.119155 1.067297 23 V 0.130319 1.346098 24 V 0.140607 1.800666 25 V 0.166311 1.449423 26 V 0.166736 1.208108 27 V 0.194134 2.507300 28 V 0.322707 1.776443 29 V 0.391079 2.408169 30 V 0.481217 1.804705 31 V 0.517643 2.096796 32 V 0.532291 2.387162 33 V 0.544515 2.645217 34 V 0.577913 1.857742 35 V 0.601735 2.539723 36 V 0.622658 2.172589 37 V 0.663196 1.996718 38 V 0.723297 2.093735 39 V 0.795476 2.587415 40 V 0.815405 2.711918 41 V 0.820242 2.554165 42 V 0.850959 2.306757 43 V 0.887989 2.623881 44 V 0.944338 3.330528 45 V 1.003337 2.447696 46 V 1.027694 2.428484 47 V 1.053907 2.756872 48 V 1.055360 3.070292 49 V 1.135837 2.738844 50 V 1.209959 2.602586 51 V 1.263443 2.950836 52 V 1.345184 2.476425 53 V 1.397418 2.530734 54 V 1.408300 2.796359 55 V 1.505155 2.832384 56 V 1.530444 2.615231 57 V 1.669593 2.805296 58 V 1.703671 2.730363 59 V 1.788877 3.016404 60 V 1.869053 3.468322 61 V 1.871911 3.227355 62 V 1.925911 3.214204 63 V 1.926693 3.480425 64 V 1.942958 3.469998 65 V 1.947591 3.361360 66 V 2.046745 3.110254 67 V 2.053494 3.170255 68 V 2.066247 3.314135 69 V 2.082268 3.502616 70 V 2.232206 3.363126 71 V 2.392868 3.374299 72 V 2.406038 3.854059 73 V 2.430875 3.792366 74 V 2.446701 3.710404 75 V 2.504231 3.810716 76 V 2.511140 3.767954 77 V 2.570651 3.938177 78 V 2.617691 4.261966 79 V 2.666567 3.945500 80 V 2.718539 4.084995 81 V 2.764354 4.198926 82 V 2.790520 4.033221 83 V 2.826787 4.387833 84 V 2.937771 4.251323 85 V 3.013558 4.820312 86 V 3.143551 4.887582 87 V 3.231373 4.973911 88 V 3.256260 5.236394 89 V 3.402270 5.080938 90 V 3.715527 6.262676 91 V 3.933014 10.541994 92 V 4.074490 10.976787 93 V 4.249305 10.260084 94 V 4.434378 9.896933 95 V 4.606491 9.299724 Total kinetic energy from orbitals= 2.647900727928D+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 0.000261337 -0.000002095 -0.000118219 2 1 0.000205965 0.000000187 0.000107058 3 1 0.000238535 0.000000153 0.000074254 4 6 -0.000361558 -0.000603149 -0.000000356 5 1 0.000092664 0.000598908 0.000010620 6 6 -0.000360693 0.000604169 0.000002093 7 1 0.000093148 -0.000599598 0.000009237 8 8 -0.000085737 -0.000089173 -0.000042326 9 8 -0.000083661 0.000090598 -0.000042361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604169 RMS 0.000269291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473712 RMS 0.000211198 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02807 0.07629 Eigenvalues --- 0.10020 0.11713 0.12022 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33249 0.34424 0.36189 Eigenvalues --- 0.36189 0.38376 0.39721 0.44727 0.46927 Eigenvalues --- 0.56689 RFO step: Lambda=-7.28690381D-06 EMin= 1.53662622D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00150123 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 0.00017 0.00000 0.00052 0.00052 2.08668 R2 2.06620 0.00013 0.00000 0.00037 0.00037 2.06657 R3 2.69849 0.00026 0.00000 0.00066 0.00066 2.69915 R4 2.69850 0.00026 0.00000 0.00066 0.00066 2.69916 R5 2.03787 -0.00047 0.00000 -0.00131 -0.00131 2.03657 R6 2.51355 -0.00015 0.00000 -0.00028 -0.00028 2.51327 R7 2.62560 0.00020 0.00000 0.00041 0.00041 2.62601 R8 2.03788 -0.00047 0.00000 -0.00131 -0.00131 2.03657 R9 2.62561 0.00020 0.00000 0.00040 0.00040 2.62601 A1 1.93583 -0.00019 0.00000 -0.00157 -0.00157 1.93427 A2 1.91019 0.00010 0.00000 0.00043 0.00043 1.91062 A3 1.91018 0.00010 0.00000 0.00044 0.00044 1.91062 A4 1.91595 0.00016 0.00000 0.00101 0.00101 1.91695 A5 1.91594 0.00016 0.00000 0.00101 0.00101 1.91695 A6 1.87472 -0.00035 0.00000 -0.00131 -0.00131 1.87341 A7 2.31358 -0.00037 0.00000 -0.00231 -0.00231 2.31127 A8 2.04062 0.00040 0.00000 0.00252 0.00252 2.04314 A9 1.92806 -0.00003 0.00000 -0.00021 -0.00021 1.92785 A10 2.31358 -0.00037 0.00000 -0.00231 -0.00231 2.31127 A11 1.92806 -0.00003 0.00000 -0.00021 -0.00021 1.92785 A12 2.04062 0.00040 0.00000 0.00252 0.00252 2.04314 A13 1.81620 0.00020 0.00000 0.00083 0.00083 1.81703 A14 1.81620 0.00020 0.00000 0.00083 0.00083 1.81703 D1 -1.75502 -0.00001 0.00000 0.00010 0.00010 -1.75492 D2 2.39966 0.00005 0.00000 0.00111 0.00111 2.40078 D3 0.31727 -0.00003 0.00000 0.00010 0.00010 0.31738 D4 1.75502 0.00001 0.00000 -0.00010 -0.00010 1.75492 D5 -2.39967 -0.00005 0.00000 -0.00111 -0.00111 -2.40078 D6 -0.31727 0.00003 0.00000 -0.00010 -0.00010 -0.31738 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 -3.09278 0.00000 0.00000 -0.00014 -0.00014 -3.09292 D9 3.09282 0.00000 0.00000 0.00012 0.00012 3.09294 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.98350 0.00001 0.00000 0.00020 0.00020 -2.98330 D12 0.19841 0.00003 0.00000 0.00023 0.00023 0.19864 D13 -0.19841 -0.00003 0.00000 -0.00023 -0.00023 -0.19864 D14 2.98346 -0.00001 0.00000 -0.00019 -0.00019 2.98328 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.004492 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-3.643425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137819 -0.000008 0.093577 2 1 0 1.535669 -0.000014 1.123639 3 1 0 1.951225 -0.000017 -0.637374 4 6 0 -0.981793 -0.664974 0.031461 5 1 0 -1.776258 -1.392029 0.072248 6 6 0 -0.981782 0.664991 0.031460 7 1 0 -1.776232 1.392061 0.072270 8 8 0 0.313703 1.150672 -0.098484 9 8 0 0.313682 -1.150678 -0.098485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104224 0.000000 3 H 1.093581 1.809379 0.000000 4 C 2.222340 2.823586 3.080925 0.000000 5 H 3.229555 3.743259 4.041707 1.077705 0.000000 6 C 2.222340 2.823588 3.080926 1.329965 2.205490 7 H 3.229552 3.743253 4.041709 2.205492 2.784090 8 O 1.428328 2.076262 2.072671 2.234226 3.295818 9 O 1.428332 2.076262 2.072672 1.389622 2.110747 6 7 8 9 6 C 0.000000 7 H 1.077704 0.000000 8 O 1.389624 2.110748 0.000000 9 O 2.234227 3.295819 2.301350 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 1.137847 -0.000004 0.093735 2 1 0 1.535697 -0.000009 1.123796 3 1 0 1.951253 -0.000009 -0.637217 4 6 0 -0.981763 -0.664978 0.031618 5 1 0 -1.776226 -1.392035 0.072405 6 6 0 -0.981757 0.664987 0.031617 7 1 0 -1.776210 1.392054 0.072427 8 8 0 0.313727 1.150673 -0.098327 9 8 0 0.313714 -1.150677 -0.098328 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9421730 8.5657598 4.5420615 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6433230095 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\OxoleDFTQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000030 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116365133 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000294807 -0.000001287 0.000015174 2 1 0.000029386 0.000000111 0.000004723 3 1 -0.000015498 0.000000103 -0.000006812 4 6 0.000223796 -0.000132351 -0.000019482 5 1 -0.000076841 0.000049598 0.000009062 6 6 0.000224851 0.000132255 -0.000018188 7 1 -0.000077065 -0.000049571 0.000008260 8 8 -0.000007378 0.000071402 0.000003665 9 8 -0.000006443 -0.000070260 0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294807 RMS 0.000096560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189770 RMS 0.000071204 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-03 DXNew= 5.0454D-01 1.8796D-02 Trust test= 9.99D-01 RLast= 6.27D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01542 0.02290 0.02553 0.02806 0.07683 Eigenvalues --- 0.09471 0.11707 0.12016 0.12618 0.15982 Eigenvalues --- 0.22275 0.27507 0.33226 0.34455 0.36189 Eigenvalues --- 0.37113 0.38741 0.39718 0.44726 0.49997 Eigenvalues --- 0.57738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.66844470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99922 0.00078 Iteration 1 RMS(Cart)= 0.00043369 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08668 0.00001 0.00000 0.00010 0.00010 2.08678 R2 2.06657 -0.00001 0.00000 0.00002 0.00002 2.06659 R3 2.69915 -0.00003 0.00000 0.00000 0.00000 2.69915 R4 2.69916 -0.00003 0.00000 0.00000 0.00000 2.69915 R5 2.03657 0.00002 0.00000 -0.00008 -0.00008 2.03649 R6 2.51327 0.00009 0.00000 0.00012 0.00012 2.51339 R7 2.62601 -0.00014 0.00000 -0.00024 -0.00024 2.62577 R8 2.03657 0.00002 0.00000 -0.00008 -0.00008 2.03649 R9 2.62601 -0.00014 0.00000 -0.00024 -0.00024 2.62577 A1 1.93427 0.00000 0.00000 -0.00037 -0.00036 1.93390 A2 1.91062 -0.00003 0.00000 0.00010 0.00010 1.91072 A3 1.91062 -0.00003 0.00000 0.00010 0.00010 1.91072 A4 1.91695 -0.00007 0.00000 -0.00024 -0.00024 1.91671 A5 1.91695 -0.00007 0.00000 -0.00024 -0.00024 1.91671 A6 1.87341 0.00019 0.00000 0.00069 0.00069 1.87410 A7 2.31127 -0.00012 0.00000 -0.00094 -0.00094 2.31033 A8 2.04314 0.00006 0.00000 0.00072 0.00071 2.04386 A9 1.92785 0.00006 0.00000 0.00023 0.00023 1.92808 A10 2.31127 -0.00012 0.00000 -0.00095 -0.00094 2.31033 A11 1.92785 0.00006 0.00000 0.00023 0.00023 1.92808 A12 2.04314 0.00006 0.00000 0.00072 0.00071 2.04386 A13 1.81703 -0.00015 0.00000 -0.00057 -0.00057 1.81646 A14 1.81703 -0.00015 0.00000 -0.00057 -0.00057 1.81646 D1 -1.75492 -0.00004 0.00000 -0.00060 -0.00060 -1.75552 D2 2.40078 0.00002 0.00000 -0.00005 -0.00005 2.40072 D3 0.31738 0.00002 0.00000 -0.00003 -0.00003 0.31734 D4 1.75492 0.00004 0.00000 0.00060 0.00060 1.75552 D5 -2.40078 -0.00002 0.00000 0.00005 0.00006 -2.40072 D6 -0.31738 -0.00002 0.00000 0.00003 0.00003 -0.31734 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -3.09292 -0.00001 0.00000 -0.00018 -0.00018 -3.09310 D9 3.09294 0.00001 0.00000 0.00017 0.00017 3.09311 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.98330 -0.00001 0.00000 0.00000 0.00000 -2.98330 D12 0.19864 -0.00001 0.00000 -0.00010 -0.00010 0.19854 D13 -0.19864 0.00001 0.00000 0.00010 0.00010 -0.19854 D14 2.98328 0.00001 0.00000 0.00001 0.00001 2.98329 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.986233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1042 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0777 -DE/DX = 0.0 ! ! R6 R(4,6) 1.33 -DE/DX = 0.0001 ! ! R7 R(4,9) 1.3896 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0777 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3896 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8253 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.4707 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4704 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.8334 -DE/DX = -0.0001 ! ! A5 A(3,1,9) 109.8332 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 107.3382 -DE/DX = 0.0002 ! ! A7 A(5,4,6) 132.4261 -DE/DX = -0.0001 ! ! A8 A(5,4,9) 117.0636 -DE/DX = 0.0001 ! ! A9 A(6,4,9) 110.4577 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 132.4263 -DE/DX = -0.0001 ! ! A11 A(4,6,8) 110.4575 -DE/DX = 0.0001 ! ! A12 A(7,6,8) 117.0635 -DE/DX = 0.0001 ! ! A13 A(1,8,6) 104.1081 -DE/DX = -0.0002 ! ! A14 A(1,9,4) 104.108 -DE/DX = -0.0002 ! ! D1 D(2,1,8,6) -100.5496 -DE/DX = 0.0 ! ! D2 D(3,1,8,6) 137.5544 -DE/DX = 0.0 ! ! D3 D(9,1,8,6) 18.1843 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) 100.5497 -DE/DX = 0.0 ! ! D5 D(3,1,9,4) -137.5546 -DE/DX = 0.0 ! ! D6 D(8,1,9,4) -18.1843 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -177.211 -DE/DX = 0.0 ! ! D9 D(9,4,6,7) 177.2126 -DE/DX = 0.0 ! ! D10 D(9,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D11 D(5,4,9,1) -170.9305 -DE/DX = 0.0 ! ! D12 D(6,4,9,1) 11.3811 -DE/DX = 0.0 ! ! D13 D(4,6,8,1) -11.381 -DE/DX = 0.0 ! ! D14 D(7,6,8,1) 170.9292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137819 -0.000008 0.093577 2 1 0 1.535669 -0.000014 1.123639 3 1 0 1.951225 -0.000017 -0.637374 4 6 0 -0.981793 -0.664974 0.031461 5 1 0 -1.776258 -1.392029 0.072248 6 6 0 -0.981782 0.664991 0.031460 7 1 0 -1.776232 1.392061 0.072270 8 8 0 0.313703 1.150672 -0.098484 9 8 0 0.313682 -1.150678 -0.098485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104224 0.000000 3 H 1.093581 1.809379 0.000000 4 C 2.222340 2.823586 3.080925 0.000000 5 H 3.229555 3.743259 4.041707 1.077705 0.000000 6 C 2.222340 2.823588 3.080926 1.329965 2.205490 7 H 3.229552 3.743253 4.041709 2.205492 2.784090 8 O 1.428328 2.076262 2.072671 2.234226 3.295818 9 O 1.428332 2.076262 2.072672 1.389622 2.110747 6 7 8 9 6 C 0.000000 7 H 1.077704 0.000000 8 O 1.389624 2.110748 0.000000 9 O 2.234227 3.295819 2.301350 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 1.137847 -0.000004 0.093735 2 1 0 1.535697 -0.000009 1.123796 3 1 0 1.951253 -0.000009 -0.637217 4 6 0 -0.981763 -0.664978 0.031618 5 1 0 -1.776226 -1.392035 0.072405 6 6 0 -0.981757 0.664987 0.031617 7 1 0 -1.776210 1.392054 0.072427 8 8 0 0.313727 1.150673 -0.098327 9 8 0 0.313714 -1.150677 -0.098328 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9421730 8.5657598 4.5420615 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17701 -19.17701 -10.29360 -10.23530 -10.23440 Alpha occ. eigenvalues -- -1.10924 -1.01350 -0.76946 -0.64992 -0.61258 Alpha occ. eigenvalues -- -0.53866 -0.50444 -0.45132 -0.44125 -0.38822 Alpha occ. eigenvalues -- -0.36704 -0.35217 -0.33765 -0.19619 Alpha virt. eigenvalues -- 0.03666 0.11483 0.11924 0.13058 0.14024 Alpha virt. eigenvalues -- 0.16645 0.16668 0.19415 0.32239 0.39121 Alpha virt. eigenvalues -- 0.48134 0.51762 0.53221 0.54441 0.57783 Alpha virt. eigenvalues -- 0.60202 0.62275 0.66288 0.72289 0.79518 Alpha virt. eigenvalues -- 0.81556 0.81998 0.85138 0.88796 0.94442 Alpha virt. eigenvalues -- 1.00349 1.02772 1.05488 1.05536 1.13580 Alpha virt. eigenvalues -- 1.20999 1.26343 1.34498 1.39765 1.40805 Alpha virt. eigenvalues -- 1.50488 1.53048 1.66994 1.70366 1.78911 Alpha virt. eigenvalues -- 1.86810 1.87194 1.92551 1.92594 1.94250 Alpha virt. eigenvalues -- 1.94730 2.04727 2.05374 2.06608 2.08211 Alpha virt. eigenvalues -- 2.23170 2.39362 2.40596 2.43125 2.44707 Alpha virt. eigenvalues -- 2.50396 2.51125 2.57029 2.61873 2.66697 Alpha virt. eigenvalues -- 2.71833 2.76522 2.78979 2.82697 2.93716 Alpha virt. eigenvalues -- 3.01308 3.14402 3.23116 3.25730 3.40209 Alpha virt. eigenvalues -- 3.71563 3.93306 4.07525 4.24887 4.43436 Alpha virt. eigenvalues -- 4.60622 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17701 -19.17701 -10.29360 -10.23530 -10.23440 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00001 0.00033 0.04854 -0.00050 0.00000 3 2PX -0.00001 -0.00023 -0.00100 -0.00015 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00008 -0.00016 -0.00009 0.00000 6 3S -0.00008 -0.00270 -0.01354 0.00288 0.00000 7 3PX 0.00002 0.00075 0.00069 -0.00212 0.00000 8 3PY -0.00115 0.00004 0.00000 0.00000 -0.00034 9 3PZ 0.00001 0.00036 -0.00047 0.00031 0.00000 10 4XX 0.00001 0.00021 -0.00862 0.00025 0.00000 11 4YY 0.00001 0.00038 -0.00870 0.00005 0.00000 12 4ZZ 0.00000 0.00013 -0.00874 -0.00006 0.00000 13 4XY -0.00019 0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00003 -0.00001 0.00005 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 0.00003 16 2 H 1S 0.00000 0.00010 -0.00008 -0.00025 0.00000 17 2S 0.00000 -0.00006 0.00284 -0.00006 0.00000 18 3PX 0.00000 0.00005 -0.00005 0.00014 0.00000 19 3PY -0.00002 0.00000 0.00000 0.00000 0.00003 20 3PZ 0.00000 0.00007 0.00007 -0.00003 0.00000 21 3 H 1S 0.00000 0.00014 -0.00023 -0.00002 0.00000 22 2S 0.00000 0.00011 0.00227 0.00039 0.00000 23 3PX 0.00000 0.00006 0.00005 0.00009 0.00000 24 3PY -0.00003 0.00000 0.00000 0.00000 0.00001 25 3PZ 0.00000 -0.00004 -0.00008 0.00005 0.00000 26 4 C 1S -0.00001 -0.00001 -0.00010 0.70183 -0.70216 27 2S -0.00014 0.00023 -0.00035 0.03423 -0.03490 28 2PX -0.00027 0.00021 0.00005 0.00076 -0.00072 29 2PY 0.00009 -0.00014 -0.00016 -0.00046 -0.00007 30 2PZ 0.00003 -0.00003 -0.00001 -0.00003 0.00006 31 3S 0.00163 -0.00122 0.00057 -0.00457 0.01149 32 3PX 0.00165 -0.00048 0.00116 -0.00022 -0.00028 33 3PY -0.00018 0.00051 0.00081 0.00000 0.00304 34 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00000 35 4XX -0.00015 0.00006 0.00018 -0.00646 0.00606 36 4YY -0.00016 -0.00002 -0.00001 -0.00652 0.00608 37 4ZZ -0.00003 -0.00001 -0.00013 -0.00694 0.00678 38 4XY 0.00000 -0.00010 0.00002 0.00002 -0.00017 39 4XZ 0.00002 0.00000 0.00001 -0.00005 0.00007 40 4YZ -0.00001 0.00001 0.00001 -0.00002 -0.00001 41 5 H 1S 0.00005 0.00011 0.00007 -0.00049 0.00042 42 2S 0.00031 0.00010 0.00067 0.00103 -0.00108 43 3PX 0.00002 0.00000 -0.00001 -0.00015 0.00028 44 3PY 0.00007 -0.00001 0.00000 -0.00002 0.00007 45 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 46 6 C 1S 0.00001 -0.00001 -0.00010 0.70182 0.70217 47 2S 0.00016 0.00022 -0.00035 0.03423 0.03490 48 2PX 0.00028 0.00020 0.00005 0.00076 0.00072 49 2PY 0.00009 0.00013 0.00016 0.00046 -0.00007 50 2PZ -0.00003 -0.00003 -0.00001 -0.00003 -0.00006 51 3S -0.00170 -0.00112 0.00057 -0.00457 -0.01149 52 3PX -0.00168 -0.00038 0.00116 -0.00022 0.00028 53 3PY -0.00021 -0.00050 -0.00081 0.00000 0.00304 54 3PZ 0.00016 0.00009 0.00001 -0.00005 0.00000 55 4XX 0.00015 0.00005 0.00018 -0.00646 -0.00606 56 4YY 0.00016 -0.00003 -0.00001 -0.00652 -0.00608 57 4ZZ 0.00003 -0.00001 -0.00013 -0.00694 -0.00678 58 4XY 0.00001 0.00010 -0.00002 -0.00002 -0.00017 59 4XZ -0.00002 0.00000 0.00001 -0.00005 -0.00007 60 4YZ -0.00001 -0.00001 -0.00001 0.00002 -0.00001 61 7 H 1S -0.00004 0.00012 0.00007 -0.00049 -0.00042 62 2S -0.00030 0.00012 0.00067 0.00103 0.00108 63 3PX -0.00002 0.00001 -0.00001 -0.00015 -0.00028 64 3PY 0.00007 0.00001 0.00000 0.00002 0.00007 65 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 8 O 1S 0.72308 0.68020 -0.00007 0.00005 -0.00004 67 2S 0.01874 0.01775 0.00000 0.00048 0.00017 68 2PX -0.00022 -0.00019 -0.00010 0.00003 0.00001 69 2PY -0.00066 -0.00060 -0.00001 -0.00007 0.00003 70 2PZ 0.00012 0.00013 -0.00001 0.00004 -0.00001 71 3S 0.00962 0.00854 0.00125 -0.00203 0.00022 72 3PX -0.00029 -0.00010 0.00058 0.00033 0.00086 73 3PY -0.00024 -0.00029 0.00045 0.00104 0.00021 74 3PZ 0.00010 0.00000 0.00001 -0.00035 -0.00006 75 4XX -0.00597 -0.00559 -0.00023 -0.00017 -0.00049 76 4YY -0.00597 -0.00565 -0.00054 0.00017 -0.00011 77 4ZZ -0.00594 -0.00553 0.00011 0.00043 0.00024 78 4XY 0.00001 0.00000 0.00024 -0.00010 -0.00029 79 4XZ 0.00001 -0.00001 -0.00002 0.00006 0.00009 80 4YZ 0.00001 0.00002 0.00011 0.00010 0.00004 81 9 O 1S -0.68018 0.72309 -0.00007 0.00005 0.00004 82 2S -0.01762 0.01886 0.00000 0.00048 -0.00017 83 2PX 0.00021 -0.00020 -0.00010 0.00003 -0.00001 84 2PY -0.00062 0.00064 0.00001 0.00007 0.00003 85 2PZ -0.00011 0.00013 -0.00001 0.00004 0.00001 86 3S -0.00908 0.00911 0.00125 -0.00203 -0.00022 87 3PX 0.00028 -0.00012 0.00058 0.00033 -0.00086 88 3PY -0.00022 0.00030 -0.00045 -0.00104 0.00021 89 3PZ -0.00010 0.00001 0.00001 -0.00035 0.00006 90 4XX 0.00562 -0.00594 -0.00023 -0.00017 0.00049 91 4YY 0.00562 -0.00601 -0.00054 0.00017 0.00011 92 4ZZ 0.00560 -0.00588 0.00011 0.00043 -0.00024 93 4XY 0.00001 0.00000 -0.00024 0.00010 -0.00029 94 4XZ -0.00001 -0.00001 -0.00002 0.00006 -0.00009 95 4YZ 0.00001 -0.00002 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10924 -1.01350 -0.76946 -0.64992 -0.61258 1 1 C 1S -0.08255 0.00000 0.11318 -0.12858 0.00000 2 2S 0.16086 0.00000 -0.23934 0.27268 0.00000 3 2PX -0.08671 0.00000 -0.00659 0.08253 0.00000 4 2PY 0.00000 -0.12658 0.00000 0.00000 0.21861 5 2PZ -0.01619 0.00000 0.01415 0.02088 0.00000 6 3S 0.02085 0.00000 -0.15900 0.24277 0.00000 7 3PX 0.01180 0.00000 -0.00833 0.02627 0.00000 8 3PY 0.00000 -0.00403 0.00000 0.00000 0.05271 9 3PZ 0.00596 0.00000 -0.00162 0.01482 0.00000 10 4XX 0.00488 0.00000 0.01112 -0.00666 0.00000 11 4YY 0.00712 0.00000 -0.00374 -0.01326 0.00000 12 4ZZ -0.01421 0.00000 0.00817 -0.00180 0.00000 13 4XY 0.00000 0.02456 0.00000 0.00000 -0.01869 14 4XZ 0.00352 0.00000 -0.00069 -0.00280 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 -0.00689 16 2 H 1S 0.02651 0.00000 -0.06853 0.11836 0.00000 17 2S 0.00153 0.00000 -0.01721 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0.00000 0.00000 0.00000 0.42627 90 4XX 0.00147 0.00000 0.00000 0.00000 0.00095 91 4YY -0.01144 0.00000 0.00000 0.00000 -0.00014 92 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00002 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00288 92 4ZZ -0.00010 0.00073 93 4XY 0.00000 0.00000 0.00165 94 4XZ 0.00000 0.00000 0.00000 0.00061 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71773 3 2PX 0.66941 4 2PY 0.52989 5 2PZ 0.77369 6 3S 0.42944 7 3PX 0.16799 8 3PY 0.09211 9 3PZ 0.27929 10 4XX -0.00194 11 4YY 0.00357 12 4ZZ -0.00675 13 4XY 0.02487 14 4XZ 0.01842 15 4YZ 0.01118 16 2 H 1S 0.54393 17 2S 0.34965 18 3PX 0.00234 19 3PY 0.00113 20 3PZ 0.00719 21 3 H 1S 0.54443 22 2S 0.32718 23 3PX 0.00515 24 3PY 0.00107 25 3PZ 0.00477 26 4 C 1S 1.99171 27 2S 0.71018 28 2PX 0.62272 29 2PY 0.76874 30 2PZ 0.64218 31 3S 0.43531 32 3PX 0.10877 33 3PY 0.15488 34 3PZ 0.43552 35 4XX 0.00669 36 4YY 0.00215 37 4ZZ -0.02615 38 4XY 0.01917 39 4XZ 0.00895 40 4YZ 0.00914 41 5 H 1S 0.53268 42 2S 0.33267 43 3PX 0.00553 44 3PY 0.00468 45 3PZ 0.00333 46 6 C 1S 1.99171 47 2S 0.71018 48 2PX 0.62272 49 2PY 0.76875 50 2PZ 0.64218 51 3S 0.43531 52 3PX 0.10877 53 3PY 0.15488 54 3PZ 0.43553 55 4XX 0.00669 56 4YY 0.00215 57 4ZZ -0.02615 58 4XY 0.01917 59 4XZ 0.00895 60 4YZ 0.00914 61 7 H 1S 0.53268 62 2S 0.33267 63 3PX 0.00553 64 3PY 0.00468 65 3PZ 0.00333 66 8 O 1S 1.99239 67 2S 0.90121 68 2PX 0.81673 69 2PY 0.96236 70 2PZ 1.13032 71 3S 1.00920 72 3PX 0.40977 73 3PY 0.56262 74 3PZ 0.68866 75 4XX 0.00974 76 4YY -0.00070 77 4ZZ -0.01476 78 4XY 0.01080 79 4XZ 0.00487 80 4YZ 0.00411 81 9 O 1S 1.99239 82 2S 0.90121 83 2PX 0.81672 84 2PY 0.96236 85 2PZ 1.13032 86 3S 1.00920 87 3PX 0.40977 88 3PY 0.56263 89 3PZ 0.68866 90 4XX 0.00974 91 4YY -0.00070 92 4ZZ -0.01476 93 4XY 0.01080 94 4XZ 0.00487 95 4YZ 0.00411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535856 0.361607 0.380779 -0.059207 0.006101 -0.059207 2 H 0.361607 0.704789 -0.068992 0.007254 -0.000047 0.007255 3 H 0.380779 -0.068992 0.626001 0.004385 -0.000207 0.004385 4 C -0.059207 0.007254 0.004385 4.763287 0.383809 0.628830 5 H 0.006101 -0.000047 -0.000207 0.383809 0.559741 -0.040668 6 C -0.059207 0.007255 0.004385 0.628830 -0.040668 4.763289 7 H 0.006101 -0.000047 -0.000207 -0.040668 0.000985 0.383809 8 O 0.264420 -0.053793 -0.031774 -0.047943 0.002714 0.250212 9 O 0.264418 -0.053793 -0.031774 0.250213 -0.033553 -0.047943 7 8 9 1 C 0.006101 0.264420 0.264418 2 H -0.000047 -0.053793 -0.053793 3 H -0.000207 -0.031774 -0.031774 4 C -0.040668 -0.047943 0.250213 5 H 0.000985 0.002714 -0.033553 6 C 0.383809 0.250212 -0.047943 7 H 0.559741 -0.033553 0.002714 8 O -0.033553 8.179441 -0.042409 9 O 0.002714 -0.042409 8.179442 Mulliken charges: 1 1 C 0.299132 2 H 0.095769 3 H 0.117403 4 C 0.110039 5 H 0.121125 6 C 0.110038 7 H 0.121125 8 O -0.487315 9 O -0.487315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512303 4 C 0.231164 6 C 0.231163 8 O -0.487315 9 O -0.487315 Electronic spatial extent (au): = 296.4835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5859 Y= 0.0000 Z= 0.3893 Tot= 0.7035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0299 YY= -30.8857 ZZ= -29.5321 XY= 0.0000 XZ= -0.0945 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7860 YY= -3.0698 ZZ= -1.7162 XY= 0.0000 XZ= -0.0945 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1456 YYY= 0.0001 ZZZ= -0.8275 XYY= -6.2796 XXY= -0.0001 XXZ= -0.4011 XZZ= 3.2643 YZZ= 0.0000 YYZ= 0.3622 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9176 YYYY= -155.1623 ZZZZ= -35.2038 XXXY= 0.0001 XXXZ= -3.0541 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.1486 ZZZY= -0.0001 XXYY= -46.8299 XXZZ= -36.7181 YYZZ= -32.3352 XXYZ= 0.0001 YYXZ= -0.0850 ZZXY= 0.0000 N-N= 1.776433230095D+02 E-N=-9.803068226129D+02 KE= 2.647887349156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177013 29.026915 2 O -19.177009 29.027261 3 O -10.293595 15.889206 4 O -10.235298 15.874281 5 O -10.234397 15.888163 6 O -1.109237 2.292236 7 O -1.013499 2.788411 8 O -0.769459 1.771558 9 O -0.649919 1.927378 10 O -0.612583 1.768463 11 O -0.538655 1.342138 12 O -0.504443 1.277967 13 O -0.451324 1.627753 14 O -0.441254 1.748170 15 O -0.388223 2.029429 16 O -0.367045 2.410551 17 O -0.352173 1.365890 18 O -0.337646 2.362892 19 O -0.196188 1.975703 20 V 0.036658 1.649742 21 V 0.114830 1.821584 22 V 0.119237 1.060135 23 V 0.130585 1.357367 24 V 0.140236 1.798138 25 V 0.166448 1.444569 26 V 0.166681 1.207195 27 V 0.194147 2.508701 28 V 0.322388 1.777411 29 V 0.391206 2.406235 30 V 0.481341 1.804110 31 V 0.517621 2.097908 32 V 0.532210 2.386894 33 V 0.544410 2.644753 34 V 0.577832 1.855104 35 V 0.602023 2.539946 36 V 0.622748 2.172618 37 V 0.662878 1.995567 38 V 0.722889 2.093384 39 V 0.795180 2.586512 40 V 0.815561 2.711625 41 V 0.819985 2.552990 42 V 0.851377 2.307751 43 V 0.887960 2.623947 44 V 0.944424 3.329348 45 V 1.003493 2.458546 46 V 1.027720 2.423392 47 V 1.054881 2.753287 48 V 1.055363 3.070385 49 V 1.135803 2.737958 50 V 1.209991 2.604142 51 V 1.263425 2.952168 52 V 1.344981 2.475920 53 V 1.397654 2.531392 54 V 1.408050 2.796172 55 V 1.504883 2.832547 56 V 1.530477 2.614905 57 V 1.669941 2.805960 58 V 1.703658 2.730778 59 V 1.789113 3.016910 60 V 1.868104 3.465812 61 V 1.871943 3.222772 62 V 1.925514 3.214800 63 V 1.925944 3.488564 64 V 1.942504 3.469173 65 V 1.947302 3.352183 66 V 2.047268 3.109717 67 V 2.053744 3.174634 68 V 2.066083 3.314726 69 V 2.082107 3.501601 70 V 2.231696 3.362784 71 V 2.393621 3.378512 72 V 2.405956 3.853461 73 V 2.431255 3.787114 74 V 2.447074 3.718364 75 V 2.503962 3.806867 76 V 2.511255 3.767076 77 V 2.570291 3.938238 78 V 2.618728 4.265509 79 V 2.666970 3.944135 80 V 2.718332 4.084250 81 V 2.765219 4.195998 82 V 2.789793 4.036621 83 V 2.826973 4.388926 84 V 2.937158 4.251519 85 V 3.013077 4.818118 86 V 3.144019 4.888168 87 V 3.231158 4.966575 88 V 3.257298 5.244299 89 V 3.402087 5.079925 90 V 3.715630 6.264971 91 V 3.933062 10.540439 92 V 4.075255 10.977694 93 V 4.248867 10.259405 94 V 4.434360 9.896017 95 V 4.606223 9.299190 Total kinetic energy from orbitals= 2.647887349156D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|AF2115|14 -Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.1378191607 ,-0.0000082019,0.0935774453|H,1.5356692077,-0.0000143705,1.1236386128| H,1.9512249842,-0.0000166778,-0.6373741678|C,-0.9817928124,-0.66497411 9,0.0314607231|H,-1.7762583915,-1.3920286379,0.0722477813|C,-0.9817823 508,0.6649911277,0.0314600988|H,-1.7762322864,1.3920610598,0.072269541 8|O,0.3137033068,1.1506721501,-0.0984840488|O,0.3136821816,-1.15067833 05,-0.0984849866||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163651|R MSD=7.155e-009|RMSF=9.656e-005|Dipole=-0.2305078,0.0000027,0.1531815|Q uadrupole=3.5582785,-2.2823013,-1.2759772,-0.0000487,-0.0702335,0.0000 218|PG=C01 [X(C3H4O2)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:10:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\OxoleDFTQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1378191607,-0.0000082019,0.0935774453 H,0,1.5356692077,-0.0000143705,1.1236386128 H,0,1.9512249842,-0.0000166778,-0.6373741678 C,0,-0.9817928124,-0.664974119,0.0314607231 H,0,-1.7762583915,-1.3920286379,0.0722477813 C,0,-0.9817823508,0.6649911277,0.0314600988 H,0,-1.7762322864,1.3920610598,0.0722695418 O,0,0.3137033068,1.1506721501,-0.0984840488 O,0,0.3136821816,-1.1506783305,-0.0984849866 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4283 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4283 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0777 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.33 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3896 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0777 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8253 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.4707 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.4704 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.8334 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.8332 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3382 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.4261 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 117.0636 calculate D2E/DX2 analytically ! ! A9 A(6,4,9) 110.4577 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.4263 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 110.4575 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.0635 calculate D2E/DX2 analytically ! ! A13 A(1,8,6) 104.1081 calculate D2E/DX2 analytically ! ! A14 A(1,9,4) 104.108 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,6) -100.5496 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,6) 137.5544 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,6) 18.1843 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,4) 100.5497 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,4) -137.5546 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,4) -18.1843 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -177.211 calculate D2E/DX2 analytically ! ! D9 D(9,4,6,7) 177.2126 calculate D2E/DX2 analytically ! ! D10 D(9,4,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,1) -170.9305 calculate D2E/DX2 analytically ! ! D12 D(6,4,9,1) 11.3811 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,1) -11.381 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,1) 170.9292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137819 -0.000008 0.093577 2 1 0 1.535669 -0.000014 1.123639 3 1 0 1.951225 -0.000017 -0.637374 4 6 0 -0.981793 -0.664974 0.031461 5 1 0 -1.776258 -1.392029 0.072248 6 6 0 -0.981782 0.664991 0.031460 7 1 0 -1.776232 1.392061 0.072270 8 8 0 0.313703 1.150672 -0.098484 9 8 0 0.313682 -1.150678 -0.098485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104224 0.000000 3 H 1.093581 1.809379 0.000000 4 C 2.222340 2.823586 3.080925 0.000000 5 H 3.229555 3.743259 4.041707 1.077705 0.000000 6 C 2.222340 2.823588 3.080926 1.329965 2.205490 7 H 3.229552 3.743253 4.041709 2.205492 2.784090 8 O 1.428328 2.076262 2.072671 2.234226 3.295818 9 O 1.428332 2.076262 2.072672 1.389622 2.110747 6 7 8 9 6 C 0.000000 7 H 1.077704 0.000000 8 O 1.389624 2.110748 0.000000 9 O 2.234227 3.295819 2.301350 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 1.137847 -0.000004 0.093735 2 1 0 1.535697 -0.000009 1.123796 3 1 0 1.951253 -0.000009 -0.637217 4 6 0 -0.981763 -0.664978 0.031618 5 1 0 -1.776226 -1.392035 0.072405 6 6 0 -0.981757 0.664987 0.031617 7 1 0 -1.776210 1.392054 0.072427 8 8 0 0.313727 1.150673 -0.098327 9 8 0 0.313714 -1.150677 -0.098328 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9421730 8.5657598 4.5420615 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.150218748778 -0.000007647689 0.177133172391 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 2.150218748778 -0.000007647689 0.177133172391 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 2.150218748778 -0.000007647689 0.177133172391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.150218748778 -0.000007647689 0.177133172391 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.902046379537 -0.000016476174 2.123666679044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.902046379537 -0.000016476174 2.123666679044 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 2.902046379537 -0.000016476174 2.123666679044 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 3.687332990025 -0.000017882214 -1.204165192853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 3.687332990025 -0.000017882214 -1.204165192853 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 3.687332990025 -0.000017882214 -1.204165192853 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 -1.855262661067 -1.256626187064 0.059749579148 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 C4 Shell 12 SP 3 bf 27 - 30 -1.855262661067 -1.256626187064 0.059749579148 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 C4 Shell 13 SP 1 bf 31 - 34 -1.855262661067 -1.256626187064 0.059749579148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 -1.855262661067 -1.256626187064 0.059749579148 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -3.356579858876 -2.630565759446 0.136825948948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -3.356579858876 -2.630565759446 0.136825948948 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -3.356579858876 -2.630565759446 0.136825948948 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 18 S 6 bf 46 - 46 -1.855252346480 1.256643895530 0.059748399443 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 C6 Shell 19 SP 3 bf 47 - 50 -1.855252346480 1.256643895530 0.059748399443 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 C6 Shell 20 SP 1 bf 51 - 54 -1.855252346480 1.256643895530 0.059748399443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 21 D 1 bf 55 - 60 -1.855252346480 1.256643895530 0.059748399443 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -3.356550319708 2.630601298825 0.136867070202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -3.356550319708 2.630601298825 0.136867070202 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -3.356550319708 2.630601298825 0.136867070202 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 0.592857302717 2.174457225518 -0.185810452114 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 0.592857302717 2.174457225518 -0.185810452114 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 0.592857302717 2.174457225518 -0.185810452114 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 0.592857302717 2.174457225518 -0.185810452114 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 0.592833742488 -2.174464918725 -0.185812224290 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 0.592833742488 -2.174464918725 -0.185812224290 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 0.592833742488 -2.174464918725 -0.185812224290 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 0.592833742488 -2.174464918725 -0.185812224290 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6433230095 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\OxoleDFTQ.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=11363506. 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) = -267.116365133 A.U. after 1 cycles NFock= 1 Conv=0.57D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.62D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.25D+01 9.50D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.97D-02 9.58D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 2.09D-04 3.48D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 5.27D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 4.72D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 4.13D-13 1.22D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 3.95D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.56 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17701 -19.17701 -10.29360 -10.23530 -10.23440 Alpha occ. eigenvalues -- -1.10924 -1.01350 -0.76946 -0.64992 -0.61258 Alpha occ. eigenvalues -- -0.53866 -0.50444 -0.45132 -0.44125 -0.38822 Alpha occ. eigenvalues -- -0.36704 -0.35217 -0.33765 -0.19619 Alpha virt. eigenvalues -- 0.03666 0.11483 0.11924 0.13058 0.14024 Alpha virt. eigenvalues -- 0.16645 0.16668 0.19415 0.32239 0.39121 Alpha virt. eigenvalues -- 0.48134 0.51762 0.53221 0.54441 0.57783 Alpha virt. eigenvalues -- 0.60202 0.62275 0.66288 0.72289 0.79518 Alpha virt. eigenvalues -- 0.81556 0.81998 0.85138 0.88796 0.94442 Alpha virt. eigenvalues -- 1.00349 1.02772 1.05488 1.05536 1.13580 Alpha virt. eigenvalues -- 1.20999 1.26343 1.34498 1.39765 1.40805 Alpha virt. eigenvalues -- 1.50488 1.53048 1.66994 1.70366 1.78911 Alpha virt. eigenvalues -- 1.86810 1.87194 1.92551 1.92594 1.94250 Alpha virt. eigenvalues -- 1.94730 2.04727 2.05374 2.06608 2.08211 Alpha virt. eigenvalues -- 2.23170 2.39362 2.40596 2.43125 2.44707 Alpha virt. eigenvalues -- 2.50396 2.51125 2.57029 2.61873 2.66697 Alpha virt. eigenvalues -- 2.71833 2.76522 2.78979 2.82697 2.93716 Alpha virt. eigenvalues -- 3.01308 3.14402 3.23116 3.25730 3.40209 Alpha virt. eigenvalues -- 3.71563 3.93306 4.07525 4.24887 4.43436 Alpha virt. eigenvalues -- 4.60622 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17701 -19.17701 -10.29360 -10.23530 -10.23440 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00001 0.00033 0.04854 -0.00050 0.00000 3 2PX -0.00001 -0.00023 -0.00100 -0.00015 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00008 -0.00016 -0.00009 0.00000 6 3S -0.00010 -0.00270 -0.01354 0.00288 0.00000 7 3PX 0.00003 0.00075 0.00069 -0.00212 0.00000 8 3PY 0.00115 -0.00004 0.00000 0.00000 -0.00034 9 3PZ 0.00001 0.00036 -0.00047 0.00031 0.00000 10 4XX 0.00001 0.00021 -0.00862 0.00025 0.00000 11 4YY 0.00001 0.00038 -0.00870 0.00005 0.00000 12 4ZZ 0.00000 0.00013 -0.00874 -0.00006 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00003 -0.00001 0.00005 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 H 1S 0.00000 0.00010 -0.00008 -0.00025 0.00000 17 2S 0.00000 -0.00006 0.00284 -0.00006 0.00000 18 3PX 0.00000 0.00005 -0.00005 0.00014 0.00000 19 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 20 3PZ 0.00000 0.00007 0.00007 -0.00003 0.00000 21 3 H 1S 0.00001 0.00014 -0.00023 -0.00002 0.00000 22 2S 0.00000 0.00011 0.00227 0.00039 0.00000 23 3PX 0.00000 0.00006 0.00005 0.00009 0.00000 24 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 25 3PZ 0.00000 -0.00004 -0.00008 0.00005 0.00000 26 4 C 1S 0.00001 -0.00001 -0.00010 0.70195 -0.70204 27 2S 0.00016 0.00022 -0.00035 0.03423 -0.03490 28 2PX 0.00028 0.00019 0.00005 0.00076 -0.00072 29 2PY -0.00009 -0.00013 -0.00016 -0.00046 -0.00007 30 2PZ -0.00003 -0.00003 -0.00001 -0.00003 0.00006 31 3S -0.00171 -0.00111 0.00057 -0.00458 0.01149 32 3PX -0.00168 -0.00037 0.00116 -0.00022 -0.00028 33 3PY 0.00021 0.00050 0.00081 0.00000 0.00304 34 3PZ 0.00016 0.00009 0.00001 -0.00005 0.00000 35 4XX 0.00015 0.00005 0.00018 -0.00646 0.00605 36 4YY 0.00016 -0.00003 -0.00001 -0.00653 0.00608 37 4ZZ 0.00003 -0.00001 -0.00013 -0.00694 0.00678 38 4XY -0.00001 -0.00010 0.00002 0.00002 -0.00017 39 4XZ -0.00002 0.00000 0.00001 -0.00005 0.00007 40 4YZ 0.00001 0.00001 0.00001 -0.00002 -0.00001 41 5 H 1S -0.00004 0.00012 0.00007 -0.00049 0.00042 42 2S -0.00030 0.00013 0.00067 0.00103 -0.00108 43 3PX -0.00002 0.00001 -0.00001 -0.00015 0.00028 44 3PY -0.00007 -0.00001 0.00000 -0.00002 0.00007 45 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 46 6 C 1S -0.00001 -0.00001 -0.00010 0.70169 0.70229 47 2S -0.00014 0.00023 -0.00035 0.03422 0.03491 48 2PX -0.00027 0.00021 0.00005 0.00076 0.00072 49 2PY -0.00008 0.00014 0.00016 0.00046 -0.00007 50 2PZ 0.00003 -0.00003 -0.00001 -0.00003 -0.00006 51 3S 0.00163 -0.00123 0.00057 -0.00457 -0.01149 52 3PX 0.00165 -0.00049 0.00116 -0.00022 0.00028 53 3PY 0.00018 -0.00051 -0.00081 0.00000 0.00304 54 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00000 55 4XX -0.00015 0.00006 0.00018 -0.00646 -0.00606 56 4YY -0.00016 -0.00002 -0.00001 -0.00652 -0.00608 57 4ZZ -0.00003 -0.00001 -0.00013 -0.00694 -0.00678 58 4XY 0.00000 0.00010 -0.00002 -0.00002 -0.00017 59 4XZ 0.00002 0.00000 0.00001 -0.00005 -0.00007 60 4YZ 0.00001 -0.00001 -0.00001 0.00002 -0.00001 61 7 H 1S 0.00005 0.00011 0.00007 -0.00049 -0.00042 62 2S 0.00031 0.00010 0.00067 0.00103 0.00108 63 3PX 0.00002 0.00000 -0.00001 -0.00015 -0.00028 64 3PY -0.00006 0.00001 0.00000 0.00002 0.00007 65 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 8 O 1S -0.67614 0.72687 -0.00007 0.00005 -0.00004 67 2S -0.01751 0.01896 0.00000 0.00048 0.00017 68 2PX 0.00021 -0.00021 -0.00010 0.00003 0.00001 69 2PY 0.00062 -0.00064 -0.00001 -0.00007 0.00003 70 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 71 3S -0.00903 0.00916 0.00125 -0.00203 0.00022 72 3PX 0.00028 -0.00012 0.00058 0.00033 0.00086 73 3PY 0.00022 -0.00030 0.00045 0.00104 0.00021 74 3PZ -0.00010 0.00001 0.00001 -0.00035 -0.00006 75 4XX 0.00558 -0.00598 -0.00023 -0.00017 -0.00049 76 4YY 0.00558 -0.00604 -0.00054 0.00017 -0.00011 77 4ZZ 0.00556 -0.00591 0.00011 0.00043 0.00024 78 4XY -0.00001 0.00000 0.00024 -0.00010 -0.00029 79 4XZ -0.00001 -0.00001 -0.00002 0.00006 0.00009 80 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 81 9 O 1S 0.72685 0.67616 -0.00007 0.00005 0.00004 82 2S 0.01883 0.01764 0.00000 0.00048 -0.00017 83 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00001 84 2PY 0.00067 0.00059 0.00001 0.00007 0.00003 85 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 86 3S 0.00967 0.00849 0.00125 -0.00203 -0.00022 87 3PX -0.00029 -0.00010 0.00058 0.00033 -0.00086 88 3PY 0.00024 0.00029 -0.00045 -0.00104 0.00021 89 3PZ 0.00010 0.00000 0.00001 -0.00035 0.00006 90 4XX -0.00600 -0.00556 -0.00023 -0.00017 0.00049 91 4YY -0.00601 -0.00562 -0.00054 0.00017 0.00011 92 4ZZ -0.00598 -0.00549 0.00011 0.00043 -0.00024 93 4XY -0.00001 0.00000 -0.00024 0.00010 -0.00029 94 4XZ 0.00001 -0.00001 -0.00002 0.00006 -0.00009 95 4YZ -0.00001 -0.00002 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10924 -1.01350 -0.76946 -0.64992 -0.61258 1 1 C 1S -0.08255 0.00000 0.11318 -0.12858 0.00000 2 2S 0.16086 0.00000 -0.23934 0.27268 0.00000 3 2PX -0.08671 0.00000 -0.00659 0.08253 0.00000 4 2PY 0.00000 -0.12658 0.00000 0.00000 0.21861 5 2PZ -0.01619 0.00000 0.01415 0.02088 0.00000 6 3S 0.02085 0.00000 -0.15900 0.24277 0.00000 7 3PX 0.01180 0.00000 -0.00833 0.02627 0.00000 8 3PY 0.00000 -0.00403 0.00000 0.00000 0.05271 9 3PZ 0.00596 0.00000 -0.00162 0.01482 0.00000 10 4XX 0.00488 0.00000 0.01112 -0.00666 0.00000 11 4YY 0.00712 0.00000 -0.00374 -0.01326 0.00000 12 4ZZ -0.01421 0.00000 0.00817 -0.00180 0.00000 13 4XY 0.00000 0.02456 0.00000 0.00000 -0.01869 14 4XZ 0.00352 0.00000 -0.00069 -0.00280 0.00000 15 4YZ 0.00000 0.00515 0.00000 0.00000 -0.00689 16 2 H 1S 0.02651 0.00000 -0.06853 0.11836 0.00000 17 2S 0.00153 0.00000 -0.01721 0.03764 0.00000 18 3PX -0.00283 0.00000 0.00212 -0.00189 0.00000 19 3PY 0.00000 -0.00121 0.00000 0.00000 0.00261 20 3PZ -0.00462 0.00000 0.00700 -0.00876 0.00000 21 3 H 1S 0.02578 0.00000 -0.07964 0.12140 0.00000 22 2S 0.00556 0.00000 -0.02321 0.04673 0.00000 23 3PX -0.00471 0.00000 0.00573 -0.00567 0.00000 24 3PY 0.00000 -0.00151 0.00000 0.00000 0.00276 25 3PZ 0.00242 0.00000 -0.00552 0.00694 0.00000 26 4 C 1S -0.05894 -0.04459 -0.13200 -0.06772 -0.09909 27 2S 0.10904 0.08548 0.26540 0.13713 0.20674 28 2PX 0.07606 0.07565 -0.00127 -0.11409 0.00007 29 2PY 0.01044 -0.04743 0.08361 0.16555 -0.14683 30 2PZ -0.00611 -0.00658 -0.00363 0.01951 -0.00567 31 3S 0.03591 -0.01232 0.17144 0.10722 0.17324 32 3PX -0.00517 -0.03770 -0.00804 -0.03125 -0.01940 33 3PY -0.00097 -0.02416 0.01266 0.02786 -0.03486 34 3PZ 0.00112 0.00287 0.00087 0.00650 0.00068 35 4XX 0.01082 0.01336 -0.00828 -0.01561 0.00202 36 4YY -0.00202 -0.01022 0.00574 0.00603 -0.00822 37 4ZZ -0.00924 -0.00677 -0.01421 -0.00429 -0.01047 38 4XY -0.00335 -0.00894 0.00012 0.01068 -0.00242 39 4XZ -0.00167 -0.00196 -0.00093 0.00277 -0.00200 40 4YZ 0.00063 0.00092 0.00031 -0.00054 0.00103 41 5 H 1S 0.01272 0.01458 0.07340 0.04624 0.13106 42 2S -0.00341 -0.01263 0.01892 0.01384 0.05983 43 3PX 0.00234 0.00351 0.00499 0.00083 0.00809 44 3PY 0.00080 0.00079 0.00570 0.00476 0.00517 45 3PZ -0.00016 -0.00025 -0.00032 0.00016 -0.00051 46 6 C 1S -0.05894 0.04459 -0.13200 -0.06772 0.09909 47 2S 0.10904 -0.08547 0.26540 0.13713 -0.20674 48 2PX 0.07606 -0.07565 -0.00127 -0.11409 -0.00007 49 2PY -0.01045 -0.04743 -0.08361 -0.16555 -0.14683 50 2PZ -0.00611 0.00658 -0.00363 0.01951 0.00567 51 3S 0.03591 0.01233 0.17144 0.10722 -0.17324 52 3PX -0.00517 0.03770 -0.00804 -0.03125 0.01940 53 3PY 0.00097 -0.02416 -0.01266 -0.02785 -0.03486 54 3PZ 0.00112 -0.00287 0.00087 0.00650 -0.00068 55 4XX 0.01082 -0.01336 -0.00828 -0.01562 -0.00202 56 4YY -0.00202 0.01022 0.00574 0.00603 0.00822 57 4ZZ -0.00924 0.00677 -0.01421 -0.00429 0.01047 58 4XY 0.00335 -0.00894 -0.00012 -0.01068 -0.00242 59 4XZ -0.00167 0.00196 -0.00093 0.00277 0.00200 60 4YZ -0.00063 0.00092 -0.00031 0.00054 0.00103 61 7 H 1S 0.01272 -0.01458 0.07340 0.04624 -0.13106 62 2S -0.00341 0.01263 0.01892 0.01384 -0.05983 63 3PX 0.00234 -0.00351 0.00499 0.00083 -0.00809 64 3PY -0.00080 0.00079 -0.00570 -0.00476 0.00517 65 3PZ -0.00016 0.00025 -0.00032 0.00016 0.00051 66 8 O 1S -0.13045 0.15234 0.02071 0.07062 -0.02763 67 2S 0.28205 -0.33410 -0.04931 -0.16731 0.06623 68 2PX -0.02425 0.03375 -0.15607 0.11085 0.25357 69 2PY -0.08746 0.06186 0.03150 -0.08966 -0.05721 70 2PZ 0.01459 -0.01588 -0.00374 0.01779 0.00517 71 3S 0.28671 -0.36067 -0.05223 -0.21051 0.07971 72 3PX -0.00844 0.02475 -0.07479 0.04321 0.12469 73 3PY -0.05371 0.03849 0.01379 -0.05194 -0.02329 74 3PZ 0.00779 -0.00921 -0.00096 0.00903 0.00156 75 4XX 0.00287 -0.00458 0.00615 -0.00067 -0.00888 76 4YY 0.00736 0.00043 -0.00556 0.00992 0.00430 77 4ZZ -0.00962 0.00908 -0.00128 -0.00121 0.00099 78 4XY -0.00052 -0.00172 0.01564 -0.00318 -0.01072 79 4XZ -0.00039 0.00079 -0.00265 0.00073 0.00307 80 4YZ -0.00312 0.00235 0.00084 -0.00290 -0.00080 81 9 O 1S -0.13045 -0.15234 0.02071 0.07062 0.02763 82 2S 0.28204 0.33410 -0.04931 -0.16731 -0.06623 83 2PX -0.02425 -0.03375 -0.15607 0.11085 -0.25357 84 2PY 0.08746 0.06186 -0.03150 0.08965 -0.05721 85 2PZ 0.01459 0.01588 -0.00374 0.01779 -0.00517 86 3S 0.28671 0.36067 -0.05223 -0.21051 -0.07972 87 3PX -0.00844 -0.02475 -0.07479 0.04321 -0.12469 88 3PY 0.05371 0.03849 -0.01379 0.05194 -0.02329 89 3PZ 0.00779 0.00921 -0.00096 0.00903 -0.00156 90 4XX 0.00287 0.00458 0.00615 -0.00067 0.00888 91 4YY 0.00736 -0.00043 -0.00556 0.00992 -0.00430 92 4ZZ -0.00962 -0.00908 -0.00128 -0.00121 -0.00099 93 4XY 0.00052 -0.00172 -0.01564 0.00318 -0.01072 94 4XZ -0.00039 -0.00079 -0.00265 0.00073 -0.00307 95 4YZ 0.00312 0.00235 -0.00084 0.00290 -0.00080 11 12 13 14 15 O O O O O Eigenvalues -- -0.53866 -0.50444 -0.45132 -0.44125 -0.38822 1 1 C 1S -0.01377 -0.00999 0.00000 -0.02677 0.04113 2 2S 0.03092 0.01931 0.00000 0.05476 -0.10367 3 2PX 0.21774 -0.01966 -0.00001 0.31568 0.16355 4 2PY 0.00000 0.00000 0.21454 0.00000 0.00000 5 2PZ 0.00387 0.37371 0.00000 -0.00333 0.05711 6 3S 0.04316 0.03408 0.00000 0.07017 -0.10951 7 3PX 0.07257 -0.01774 0.00000 0.11410 0.06586 8 3PY 0.00000 0.00000 0.09307 0.00000 0.00000 9 3PZ -0.00748 0.15133 0.00000 -0.00345 0.02435 10 4XX -0.01603 -0.00197 0.00000 0.01181 -0.01264 11 4YY -0.00121 -0.00407 0.00000 -0.03441 0.01125 12 4ZZ 0.00904 0.00527 0.00000 0.01778 0.00462 13 4XY 0.00000 0.00000 -0.00976 0.00000 0.00000 14 4XZ -0.00545 0.00036 0.00000 -0.00679 -0.00386 15 4YZ 0.00000 0.00000 -0.00375 0.00000 0.00000 16 2 H 1S 0.05250 0.18347 -0.00001 0.10023 0.01933 17 2S 0.04149 0.11804 0.00000 0.07258 0.03756 18 3PX 0.00121 -0.00448 0.00000 0.00364 0.00154 19 3PY 0.00000 0.00000 0.00295 0.00000 0.00000 20 3PZ -0.00318 -0.00500 0.00000 -0.00480 -0.00054 21 3 H 1S 0.09051 -0.12570 0.00000 0.17929 -0.00012 22 2S 0.05563 -0.07919 0.00000 0.13477 0.02155 23 3PX -0.00182 0.00623 0.00000 -0.00137 0.00185 24 3PY 0.00000 0.00000 0.00309 0.00000 0.00000 25 3PZ 0.00446 0.00031 0.00000 0.00637 0.00113 26 4 C 1S -0.01260 0.00410 0.04083 -0.00751 -0.01395 27 2S 0.02587 -0.00807 -0.08326 0.02172 0.02999 28 2PX -0.16128 0.05004 0.23972 0.21514 -0.00740 29 2PY -0.21936 -0.05602 0.07486 -0.01982 0.31485 30 2PZ 0.00257 0.09615 -0.02999 -0.06347 0.02056 31 3S 0.05114 -0.00483 -0.12263 0.02022 0.05388 32 3PX -0.04291 0.01748 0.06417 0.07315 -0.01188 33 3PY -0.06217 -0.01449 0.00392 -0.01043 0.06875 34 3PZ -0.00068 0.04559 -0.01212 -0.02802 0.01031 35 4XX -0.00355 0.00493 0.00911 0.00300 -0.02002 36 4YY 0.00119 -0.00121 -0.00242 -0.00175 0.00978 37 4ZZ 0.00000 -0.00142 0.00114 -0.00232 0.00121 38 4XY -0.00746 -0.00236 -0.02639 -0.00709 -0.00982 39 4XZ -0.00058 0.00924 -0.00339 -0.00436 0.00239 40 4YZ 0.00032 0.00266 0.00305 -0.00055 0.00127 41 5 H 1S 0.14494 -0.00202 -0.19606 -0.08206 -0.13159 42 2S 0.09462 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0.00009 0.00000 0.00000 0.00000 78 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00003 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00001 0.00005 0.00000 0.00000 0.00000 87 3PX 0.00003 0.00095 0.00000 0.00000 0.00000 88 3PY 0.00003 0.00135 0.00000 0.00000 0.00000 89 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 O 1S 2.07566 67 2S -0.04167 0.50562 68 2PX 0.00000 0.00000 0.53822 69 2PY 0.00000 0.00000 0.00000 0.66473 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.82392 71 3S -0.04079 0.45108 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.14162 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.21269 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.29545 75 4XX -0.00059 0.00150 0.00000 0.00000 0.00000 76 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 77 4ZZ -0.00038 -0.00598 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00034 0.00000 -0.00119 0.00000 87 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 88 3PY 0.00002 -0.00063 0.00000 -0.00627 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.73429 72 3PX 0.00000 0.15068 73 3PY 0.00000 0.00000 0.27219 74 3PZ 0.00000 0.00000 0.00000 0.42627 75 4XX 0.00147 0.00000 0.00000 0.00000 0.00095 76 4YY -0.01144 0.00000 0.00000 0.00000 -0.00014 77 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00002 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00034 0.00000 -0.00063 0.00000 0.00000 83 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 84 2PY -0.00119 0.00000 -0.00627 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00041 0.00000 86 3S 0.00588 0.00000 -0.00572 0.00000 -0.00001 87 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 88 3PY -0.00572 0.00000 -0.02542 0.00000 -0.00014 89 3PZ 0.00000 0.00000 0.00000 0.00390 0.00000 90 4XX -0.00001 0.00000 -0.00014 0.00000 0.00000 91 4YY -0.00028 0.00000 0.00005 0.00000 0.00000 92 4ZZ 0.00002 0.00000 0.00004 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 77 78 79 80 76 4YY 0.00288 77 4ZZ -0.00010 0.00073 78 4XY 0.00000 0.00000 0.00165 79 4XZ 0.00000 0.00000 0.00000 0.00061 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00028 0.00002 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00005 0.00004 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07566 82 2S -0.04167 0.50562 83 2PX 0.00000 0.00000 0.53822 84 2PY 0.00000 0.00000 0.00000 0.66473 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.82392 86 3S -0.04079 0.45108 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14162 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21269 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29545 90 4XX -0.00059 0.00150 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00442 0.00000 0.00000 0.00000 92 4ZZ -0.00038 -0.00598 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.73429 87 3PX 0.00000 0.15068 88 3PY 0.00000 0.00000 0.27220 89 3PZ 0.00000 0.00000 0.00000 0.42627 90 4XX 0.00147 0.00000 0.00000 0.00000 0.00095 91 4YY -0.01144 0.00000 0.00000 0.00000 -0.00014 92 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00002 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00288 92 4ZZ -0.00010 0.00073 93 4XY 0.00000 0.00000 0.00165 94 4XZ 0.00000 0.00000 0.00000 0.00061 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71773 3 2PX 0.66941 4 2PY 0.52989 5 2PZ 0.77369 6 3S 0.42944 7 3PX 0.16799 8 3PY 0.09211 9 3PZ 0.27929 10 4XX -0.00194 11 4YY 0.00357 12 4ZZ -0.00675 13 4XY 0.02487 14 4XZ 0.01842 15 4YZ 0.01118 16 2 H 1S 0.54393 17 2S 0.34965 18 3PX 0.00234 19 3PY 0.00113 20 3PZ 0.00719 21 3 H 1S 0.54443 22 2S 0.32718 23 3PX 0.00515 24 3PY 0.00107 25 3PZ 0.00477 26 4 C 1S 1.99171 27 2S 0.71018 28 2PX 0.62272 29 2PY 0.76874 30 2PZ 0.64218 31 3S 0.43531 32 3PX 0.10877 33 3PY 0.15488 34 3PZ 0.43552 35 4XX 0.00669 36 4YY 0.00215 37 4ZZ -0.02615 38 4XY 0.01917 39 4XZ 0.00895 40 4YZ 0.00914 41 5 H 1S 0.53268 42 2S 0.33267 43 3PX 0.00553 44 3PY 0.00468 45 3PZ 0.00333 46 6 C 1S 1.99171 47 2S 0.71018 48 2PX 0.62272 49 2PY 0.76875 50 2PZ 0.64218 51 3S 0.43531 52 3PX 0.10877 53 3PY 0.15488 54 3PZ 0.43552 55 4XX 0.00669 56 4YY 0.00215 57 4ZZ -0.02615 58 4XY 0.01917 59 4XZ 0.00895 60 4YZ 0.00914 61 7 H 1S 0.53268 62 2S 0.33267 63 3PX 0.00553 64 3PY 0.00468 65 3PZ 0.00333 66 8 O 1S 1.99239 67 2S 0.90121 68 2PX 0.81673 69 2PY 0.96236 70 2PZ 1.13032 71 3S 1.00920 72 3PX 0.40977 73 3PY 0.56262 74 3PZ 0.68866 75 4XX 0.00974 76 4YY -0.00070 77 4ZZ -0.01476 78 4XY 0.01080 79 4XZ 0.00487 80 4YZ 0.00411 81 9 O 1S 1.99239 82 2S 0.90121 83 2PX 0.81672 84 2PY 0.96236 85 2PZ 1.13032 86 3S 1.00920 87 3PX 0.40977 88 3PY 0.56263 89 3PZ 0.68866 90 4XX 0.00974 91 4YY -0.00070 92 4ZZ -0.01476 93 4XY 0.01080 94 4XZ 0.00487 95 4YZ 0.00411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535856 0.361607 0.380779 -0.059207 0.006101 -0.059207 2 H 0.361607 0.704789 -0.068992 0.007254 -0.000047 0.007255 3 H 0.380779 -0.068992 0.626001 0.004385 -0.000207 0.004385 4 C -0.059207 0.007254 0.004385 4.763288 0.383809 0.628830 5 H 0.006101 -0.000047 -0.000207 0.383809 0.559741 -0.040668 6 C -0.059207 0.007255 0.004385 0.628830 -0.040668 4.763288 7 H 0.006101 -0.000047 -0.000207 -0.040668 0.000985 0.383809 8 O 0.264420 -0.053793 -0.031774 -0.047943 0.002714 0.250213 9 O 0.264418 -0.053793 -0.031774 0.250213 -0.033553 -0.047943 7 8 9 1 C 0.006101 0.264420 0.264418 2 H -0.000047 -0.053793 -0.053793 3 H -0.000207 -0.031774 -0.031774 4 C -0.040668 -0.047943 0.250213 5 H 0.000985 0.002714 -0.033553 6 C 0.383809 0.250213 -0.047943 7 H 0.559741 -0.033553 0.002714 8 O -0.033553 8.179440 -0.042409 9 O 0.002714 -0.042409 8.179443 Mulliken charges: 1 1 C 0.299132 2 H 0.095769 3 H 0.117403 4 C 0.110038 5 H 0.121125 6 C 0.110039 7 H 0.121125 8 O -0.487314 9 O -0.487315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512303 4 C 0.231163 6 C 0.231163 8 O -0.487314 9 O -0.487315 APT charges: 1 1 C 0.763956 2 H -0.095177 3 H -0.044180 4 C 0.235796 5 H 0.083972 6 C 0.235794 7 H 0.083972 8 O -0.632067 9 O -0.632067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624599 4 C 0.319768 6 C 0.319767 8 O -0.632067 9 O -0.632067 Electronic spatial extent (au): = 296.4835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5859 Y= 0.0000 Z= 0.3893 Tot= 0.7035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0299 YY= -30.8857 ZZ= -29.5321 XY= 0.0000 XZ= -0.0945 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7860 YY= -3.0698 ZZ= -1.7162 XY= 0.0000 XZ= -0.0945 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1456 YYY= 0.0001 ZZZ= -0.8275 XYY= -6.2796 XXY= -0.0001 XXZ= -0.4011 XZZ= 3.2643 YZZ= 0.0000 YYZ= 0.3622 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9176 YYYY= -155.1623 ZZZZ= -35.2038 XXXY= 0.0001 XXXZ= -3.0541 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.1486 ZZZY= -0.0001 XXYY= -46.8299 XXZZ= -36.7181 YYZZ= -32.3352 XXYZ= 0.0001 YYXZ= -0.0850 ZZXY= 0.0000 N-N= 1.776433230095D+02 E-N=-9.803068235390D+02 KE= 2.647887351120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177013 29.026915 2 O -19.177009 29.027260 3 O -10.293595 15.889206 4 O -10.235298 15.874281 5 O -10.234397 15.888163 6 O -1.109237 2.292236 7 O -1.013499 2.788411 8 O -0.769459 1.771558 9 O -0.649919 1.927378 10 O -0.612583 1.768463 11 O -0.538655 1.342138 12 O -0.504443 1.277967 13 O -0.451324 1.627753 14 O -0.441254 1.748170 15 O -0.388223 2.029429 16 O -0.367045 2.410551 17 O -0.352173 1.365890 18 O -0.337646 2.362892 19 O -0.196188 1.975704 20 V 0.036658 1.649742 21 V 0.114830 1.821584 22 V 0.119237 1.060135 23 V 0.130585 1.357368 24 V 0.140236 1.798137 25 V 0.166448 1.444569 26 V 0.166681 1.207195 27 V 0.194147 2.508702 28 V 0.322388 1.777411 29 V 0.391206 2.406235 30 V 0.481341 1.804109 31 V 0.517621 2.097907 32 V 0.532209 2.386894 33 V 0.544410 2.644753 34 V 0.577832 1.855104 35 V 0.602023 2.539946 36 V 0.622747 2.172618 37 V 0.662878 1.995567 38 V 0.722889 2.093384 39 V 0.795180 2.586512 40 V 0.815561 2.711625 41 V 0.819985 2.552990 42 V 0.851377 2.307751 43 V 0.887960 2.623947 44 V 0.944424 3.329348 45 V 1.003493 2.458546 46 V 1.027720 2.423392 47 V 1.054881 2.753287 48 V 1.055363 3.070385 49 V 1.135803 2.737958 50 V 1.209991 2.604142 51 V 1.263425 2.952168 52 V 1.344981 2.475920 53 V 1.397654 2.531392 54 V 1.408050 2.796172 55 V 1.504883 2.832547 56 V 1.530477 2.614905 57 V 1.669941 2.805960 58 V 1.703658 2.730778 59 V 1.789113 3.016910 60 V 1.868103 3.465812 61 V 1.871943 3.222772 62 V 1.925514 3.214800 63 V 1.925944 3.488564 64 V 1.942504 3.469173 65 V 1.947302 3.352183 66 V 2.047268 3.109717 67 V 2.053744 3.174634 68 V 2.066083 3.314726 69 V 2.082107 3.501601 70 V 2.231696 3.362784 71 V 2.393621 3.378512 72 V 2.405956 3.853461 73 V 2.431255 3.787114 74 V 2.447074 3.718364 75 V 2.503962 3.806867 76 V 2.511255 3.767076 77 V 2.570291 3.938238 78 V 2.618728 4.265509 79 V 2.666970 3.944135 80 V 2.718332 4.084250 81 V 2.765219 4.195998 82 V 2.789793 4.036621 83 V 2.826973 4.388926 84 V 2.937158 4.251519 85 V 3.013077 4.818118 86 V 3.144019 4.888168 87 V 3.231158 4.966575 88 V 3.257298 5.244299 89 V 3.402087 5.079925 90 V 3.715630 6.264971 91 V 3.933062 10.540439 92 V 4.075255 10.977694 93 V 4.248867 10.259405 94 V 4.434360 9.896017 95 V 4.606223 9.299190 Total kinetic energy from orbitals= 2.647887351120D+02 Exact polarizability: 40.507 0.000 37.826 0.081 0.000 22.356 Approx polarizability: 52.428 0.000 69.202 -0.478 0.000 31.058 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 --- -6.7454 0.0006 0.0007 0.0011 8.1745 12.6259 Low frequencies --- 152.4853 509.8543 717.0665 Diagonal vibrational polarizability: 4.9561854 3.8951424 16.6005728 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 -- 152.4849 509.8543 717.0665 Red. masses -- 2.6168 4.4055 1.5896 Frc consts -- 0.0358 0.6747 0.4816 IR Inten -- 11.3759 0.1304 38.5331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.05 0.00 0.00 2 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.09 0.00 -0.01 3 1 0.25 0.00 0.54 0.00 0.03 0.00 0.05 0.00 -0.01 4 6 0.02 0.00 0.10 0.01 0.00 0.33 -0.03 0.00 0.09 5 1 0.03 0.00 0.21 0.03 -0.01 0.59 -0.01 -0.06 -0.68 6 6 0.02 0.00 0.10 -0.01 0.00 -0.33 -0.03 0.00 0.09 7 1 0.03 0.00 0.21 -0.03 -0.01 -0.59 -0.01 0.06 -0.68 8 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.11 -0.02 9 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.11 -0.02 4 5 6 A A A Frequencies -- 724.8737 788.3580 884.7667 Red. masses -- 2.9564 1.2846 8.1711 Frc consts -- 0.9153 0.4704 3.7687 IR Inten -- 17.5726 0.1887 15.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.27 0.00 2 1 -0.30 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 3 1 -0.06 0.00 0.03 0.00 0.01 0.00 0.00 0.24 0.00 4 6 0.09 -0.01 0.08 0.00 0.01 -0.11 0.19 0.33 0.00 5 1 -0.12 0.19 -0.58 0.06 -0.01 0.70 0.21 0.33 -0.17 6 6 0.09 0.01 0.08 0.00 0.01 0.11 -0.19 0.33 0.00 7 1 -0.12 -0.19 -0.58 -0.06 -0.01 -0.70 -0.21 0.33 0.17 8 8 -0.01 0.22 0.00 -0.01 0.00 0.00 -0.28 -0.17 0.00 9 8 -0.01 -0.22 0.00 0.01 0.00 0.00 0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 941.9004 1007.1971 1021.8567 Red. masses -- 3.4959 4.5849 5.4383 Frc consts -- 1.8273 2.7404 3.3458 IR Inten -- 90.5833 16.7658 16.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.13 0.00 0.45 0.00 0.12 2 1 0.00 0.17 0.00 0.00 -0.39 0.00 0.50 0.00 0.08 3 1 0.00 0.58 0.00 0.00 -0.12 0.00 0.39 0.00 0.05 4 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 5 1 -0.32 0.32 0.10 0.49 -0.16 0.01 -0.32 0.08 -0.01 6 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 7 1 0.32 0.32 -0.10 -0.49 -0.16 -0.01 -0.32 -0.08 -0.01 8 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1117.5668 1161.9787 1204.2202 Red. masses -- 1.7496 1.5661 2.3495 Frc consts -- 1.2875 1.2458 2.0074 IR Inten -- 33.3953 14.4709 170.6879 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 1 0.33 0.00 -0.01 0.57 0.00 -0.09 0.05 0.00 0.05 3 1 -0.20 0.00 -0.17 -0.59 0.00 -0.37 0.10 0.00 0.02 4 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 5 1 -0.31 0.54 0.03 0.14 -0.21 -0.03 0.50 -0.43 -0.04 6 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 7 1 -0.31 -0.54 0.03 0.14 0.21 -0.03 0.50 0.43 -0.04 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1214.5666 1312.2208 1459.3088 Red. masses -- 1.0795 1.2762 1.3657 Frc consts -- 0.9383 1.2948 1.7136 IR Inten -- 0.8263 2.2447 7.6640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.00 -0.63 0.00 0.00 0.44 0.00 0.00 0.70 0.00 3 1 0.00 0.75 0.00 0.00 0.17 0.00 0.00 0.62 0.00 4 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 5 1 0.06 -0.09 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 6 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 7 1 -0.06 -0.09 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 8 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1554.0108 1702.1736 2959.0697 Red. masses -- 1.1049 5.8132 1.0720 Frc consts -- 1.5721 9.9237 5.5303 IR Inten -- 6.6178 30.0972 125.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 1 0.65 0.00 -0.27 -0.03 0.00 0.00 0.33 0.00 0.92 3 1 0.44 0.00 0.54 -0.06 0.00 -0.03 0.12 0.00 -0.13 4 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 -0.05 -0.05 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.52 0.05 -0.05 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3100.0622 3294.4084 3320.2777 Red. masses -- 1.0976 1.0884 1.1133 Frc consts -- 6.2150 6.9594 7.2315 IR Inten -- 49.0477 2.1894 1.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 5 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 6 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 7 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.82356 210.69248 397.33967 X 0.00002 0.99999 0.00429 Y 1.00000 -0.00002 0.00000 Z 0.00000 -0.00429 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42916 0.41109 0.21798 Rotational constants (GHZ): 8.94217 8.56576 4.54206 Zero-point vibrational energy 180326.4 (Joules/Mol) 43.09905 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.39 733.57 1031.70 1042.93 1134.27 (Kelvin) 1272.98 1355.18 1449.13 1470.22 1607.93 1671.83 1732.60 1747.49 1887.99 2099.62 2235.87 2449.05 4257.44 4460.29 4739.91 4777.13 Zero-point correction= 0.068683 (Hartree/Particle) Thermal correction to Energy= 0.072933 Thermal correction to Enthalpy= 0.073877 Thermal correction to Gibbs Free Energy= 0.041654 Sum of electronic and zero-point Energies= -267.047682 Sum of electronic and thermal Energies= -267.043433 Sum of electronic and thermal Enthalpies= -267.042488 Sum of electronic and thermal Free Energies= -267.074711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.766 14.250 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 43.988 8.288 4.740 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.692648D-19 -19.159488 -44.116351 Total V=0 0.270580D+13 12.432296 28.626419 Vib (Bot) 0.619626D-31 -31.207871 -71.858778 Vib (Bot) 1 0.132880D+01 0.123461 0.284279 Vib (Bot) 2 0.319523D+00 -0.495498 -1.140926 Vib (V=0) 0.242054D+01 0.383913 0.883992 Vib (V=0) 1 0.191976D+01 0.283247 0.652200 Vib (V=0) 2 0.109338D+01 0.038770 0.089270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465305D+05 4.667738 10.747864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294830 -0.000001182 0.000015180 2 1 0.000029389 0.000000088 0.000004723 3 1 -0.000015494 0.000000086 -0.000006815 4 6 0.000223708 -0.000132327 -0.000019469 5 1 -0.000076880 0.000049551 0.000009064 6 6 0.000224970 0.000132403 -0.000018204 7 1 -0.000077045 -0.000049613 0.000008260 8 8 -0.000007484 0.000071329 0.000003679 9 8 -0.000006335 -0.000070335 0.000003582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294830 RMS 0.000096572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189787 RMS 0.000071209 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 --- 0.00279 0.01159 0.02205 0.03490 0.08237 Eigenvalues --- 0.09182 0.10291 0.10582 0.11418 0.11964 Eigenvalues --- 0.20676 0.26445 0.26577 0.29058 0.31944 Eigenvalues --- 0.34672 0.37819 0.38342 0.38861 0.42360 Eigenvalues --- 0.58774 Angle between quadratic step and forces= 35.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048667 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08668 0.00001 0.00000 0.00004 0.00004 2.08672 R2 2.06657 -0.00001 0.00000 -0.00001 -0.00001 2.06656 R3 2.69915 -0.00003 0.00000 0.00000 0.00000 2.69915 R4 2.69916 -0.00003 0.00000 -0.00001 -0.00001 2.69915 R5 2.03657 0.00002 0.00000 0.00008 0.00008 2.03665 R6 2.51327 0.00009 0.00000 0.00015 0.00015 2.51342 R7 2.62601 -0.00014 0.00000 -0.00036 -0.00036 2.62564 R8 2.03657 0.00002 0.00000 0.00008 0.00008 2.03665 R9 2.62601 -0.00014 0.00000 -0.00037 -0.00037 2.62564 A1 1.93427 0.00000 0.00000 -0.00015 -0.00015 1.93412 A2 1.91062 -0.00003 0.00000 0.00000 0.00000 1.91062 A3 1.91062 -0.00003 0.00000 0.00000 0.00000 1.91062 A4 1.91695 -0.00007 0.00000 -0.00023 -0.00023 1.91673 A5 1.91695 -0.00007 0.00000 -0.00022 -0.00022 1.91673 A6 1.87341 0.00019 0.00000 0.00062 0.00062 1.87403 A7 2.31127 -0.00012 0.00000 -0.00114 -0.00114 2.31013 A8 2.04314 0.00006 0.00000 0.00092 0.00092 2.04407 A9 1.92785 0.00006 0.00000 0.00022 0.00022 1.92807 A10 2.31127 -0.00012 0.00000 -0.00114 -0.00114 2.31013 A11 1.92785 0.00006 0.00000 0.00023 0.00023 1.92807 A12 2.04314 0.00006 0.00000 0.00092 0.00092 2.04407 A13 1.81703 -0.00015 0.00000 -0.00053 -0.00053 1.81650 A14 1.81703 -0.00015 0.00000 -0.00053 -0.00053 1.81650 D1 -1.75492 -0.00004 0.00000 -0.00036 -0.00036 -1.75529 D2 2.40078 0.00002 0.00000 -0.00003 -0.00003 2.40074 D3 0.31738 0.00002 0.00000 0.00000 0.00000 0.31737 D4 1.75492 0.00004 0.00000 0.00036 0.00036 1.75529 D5 -2.40078 -0.00002 0.00000 0.00004 0.00004 -2.40074 D6 -0.31738 -0.00002 0.00000 0.00001 0.00001 -0.31737 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -3.09292 -0.00001 0.00000 -0.00015 -0.00015 -3.09307 D9 3.09294 0.00001 0.00000 0.00013 0.00013 3.09307 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.98330 -0.00001 0.00000 0.00000 0.00000 -2.98330 D12 0.19864 -0.00001 0.00000 -0.00007 -0.00007 0.19857 D13 -0.19864 0.00001 0.00000 0.00007 0.00007 -0.19857 D14 2.98328 0.00001 0.00000 0.00003 0.00003 2.98330 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.350477D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1042 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0777 -DE/DX = 0.0 ! ! R6 R(4,6) 1.33 -DE/DX = 0.0001 ! ! R7 R(4,9) 1.3896 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0777 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3896 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8253 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.4707 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4704 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.8334 -DE/DX = -0.0001 ! ! A5 A(3,1,9) 109.8332 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 107.3382 -DE/DX = 0.0002 ! ! A7 A(5,4,6) 132.4261 -DE/DX = -0.0001 ! ! A8 A(5,4,9) 117.0636 -DE/DX = 0.0001 ! ! A9 A(6,4,9) 110.4577 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 132.4263 -DE/DX = -0.0001 ! ! A11 A(4,6,8) 110.4575 -DE/DX = 0.0001 ! ! A12 A(7,6,8) 117.0635 -DE/DX = 0.0001 ! ! A13 A(1,8,6) 104.1081 -DE/DX = -0.0002 ! ! A14 A(1,9,4) 104.108 -DE/DX = -0.0002 ! ! D1 D(2,1,8,6) -100.5496 -DE/DX = 0.0 ! ! D2 D(3,1,8,6) 137.5544 -DE/DX = 0.0 ! ! D3 D(9,1,8,6) 18.1843 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) 100.5497 -DE/DX = 0.0 ! ! D5 D(3,1,9,4) -137.5546 -DE/DX = 0.0 ! ! D6 D(8,1,9,4) -18.1843 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -177.211 -DE/DX = 0.0 ! ! D9 D(9,4,6,7) 177.2126 -DE/DX = 0.0 ! ! D10 D(9,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D11 D(5,4,9,1) -170.9305 -DE/DX = 0.0 ! ! D12 D(6,4,9,1) 11.3811 -DE/DX = 0.0 ! ! D13 D(4,6,8,1) -11.381 -DE/DX = 0.0 ! ! D14 D(7,6,8,1) 170.9292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d,p)|C3H4O2|AF2115|14 -Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,1.1378191607,-0.0000082019,0 .0935774453|H,1.5356692077,-0.0000143705,1.1236386128|H,1.9512249842,- 0.0000166778,-0.6373741678|C,-0.9817928124,-0.664974119,0.0314607231|H ,-1.7762583915,-1.3920286379,0.0722477813|C,-0.9817823508,0.6649911277 ,0.0314600988|H,-1.7762322864,1.3920610598,0.0722695418|O,0.3137033068 ,1.1506721501,-0.0984840488|O,0.3136821816,-1.1506783305,-0.0984849866 ||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163651|RMSD=5.689e-009|R MSF=9.657e-005|ZeroPoint=0.0686827|Thermal=0.0729326|Dipole=-0.2305076 ,0.0000054,0.1531815|DipoleDeriv=1.0422254,-0.0000057,0.1429492,-0.000 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:12:11 2017.