Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9712. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\cyclopentadiene opt freq min B.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18331 0. 0.18393 C -1.00559 0.67268 0.10116 C -1.00559 -0.67268 0.10116 H 1.37424 0. 1.35653 H -1.73818 1.45052 0.1932 H -1.73818 -1.45052 0.1932 H 2.14678 0. -0.51047 O 0.30766 -1.16662 -0.18393 O 0.30766 1.16662 -0.18393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.188 estimate D2E/DX2 ! ! R2 R(1,7) 1.1876 estimate D2E/DX2 ! ! R3 R(1,8) 1.5044 estimate D2E/DX2 ! ! R4 R(1,9) 1.5044 estimate D2E/DX2 ! ! R5 R(2,3) 1.3454 estimate D2E/DX2 ! ! R6 R(2,5) 1.0725 estimate D2E/DX2 ! ! R7 R(2,9) 1.4317 estimate D2E/DX2 ! ! R8 R(3,6) 1.0725 estimate D2E/DX2 ! ! R9 R(3,8) 1.4317 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5333 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5665 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5665 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.2223 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.2223 estimate D2E/DX2 ! ! A6 A(8,1,9) 101.6997 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.4919 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.1812 estimate D2E/DX2 ! ! A9 A(5,2,9) 113.1681 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.4919 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.1812 estimate D2E/DX2 ! ! A12 A(6,3,8) 113.1681 estimate D2E/DX2 ! ! A13 A(1,8,3) 102.5725 estimate D2E/DX2 ! ! A14 A(1,9,2) 102.5725 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 82.3756 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -148.8678 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -33.5097 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -82.3756 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 148.8678 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 33.5097 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 174.912 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -174.912 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -21.7993 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 162.0087 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 21.7993 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -162.0087 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 1.183307 0.000000 0.183934 2 6 0 -1.005587 0.672681 0.101164 3 6 0 -1.005587 -0.672681 0.101164 4 1 0 1.374243 0.000000 1.356534 5 1 0 -1.738180 1.450520 0.193195 6 1 0 -1.738180 -1.450520 0.193195 7 1 0 2.146777 0.000000 -0.510473 8 8 0 0.307659 -1.166616 -0.183927 9 8 0 0.307659 1.166616 -0.183927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291420 0.000000 3 C 2.291420 1.345362 0.000000 4 H 1.188043 2.773454 2.773454 0.000000 5 H 3.261776 1.072472 2.247920 3.625540 0.000000 6 H 3.261776 2.247920 1.072472 3.625540 2.901040 7 H 1.187634 3.280853 3.280853 2.020526 4.206192 8 O 1.504352 2.277917 1.431735 2.207173 3.343214 9 O 1.504352 1.431735 2.277917 2.207173 2.099590 6 7 8 9 6 H 0.000000 7 H 4.206192 0.000000 8 O 2.099590 2.202267 0.000000 9 O 3.343214 2.202267 2.333232 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415168 -1.120741 0.000000 2 6 0 0.130086 1.000769 0.672681 3 6 0 0.130086 1.000769 -0.672681 4 1 0 -1.601583 -1.058567 0.000000 5 1 0 0.195568 1.736211 1.450520 6 1 0 0.195568 1.736211 -1.450520 7 1 0 0.059035 -2.209597 0.000000 8 8 0 0.130086 -0.343065 -1.166616 9 8 0 0.130086 -0.343065 1.166616 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3308536 8.0834665 4.3785637 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.784553217496 -2.117893318156 0.000000000000 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 -0.784553217496 -2.117893318156 0.000000000000 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 -0.784553217496 -2.117893318156 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.784553217496 -2.117893318156 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.245827596664 1.891180088706 1.271182864796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.245827596664 1.891180088706 1.271182864796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.245827596664 1.891180088706 1.271182864796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.245827596664 1.891180088706 1.271182864796 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.245827596664 1.891180088706 -1.271182864796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.245827596664 1.891180088706 -1.271182864796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.245827596664 1.891180088706 -1.271182864796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.245827596664 1.891180088706 -1.271182864796 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.026553555772 -2.000401226409 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.026553555772 -2.000401226409 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.369569713524 3.280963342748 2.741085550273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.369569713524 3.280963342748 2.741085550273 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.369569713524 3.280963342748 -2.741085550273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.369569713524 3.280963342748 -2.741085550273 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.111560727112 -4.175532589007 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.111560727112 -4.175532589007 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.245827596664 -0.648299626601 -2.204584742243 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.245827596664 -0.648299626601 -2.204584742243 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.245827596664 -0.648299626601 -2.204584742243 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.245827596664 -0.648299626601 -2.204584742243 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.245827596664 -0.648299626601 2.204584742243 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.245827596664 -0.648299626601 2.204584742243 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.245827596664 -0.648299626601 2.204584742243 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.245827596664 -0.648299626601 2.204584742243 0.8000000000D+00 0.1000000000D+01 There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 172.3533210800 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.67D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.087888559 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17667 -19.17667 -10.31794 -10.24156 -10.24076 Alpha occ. eigenvalues -- -1.07236 -0.98596 -0.75455 -0.64139 -0.59847 Alpha occ. eigenvalues -- -0.52725 -0.48724 -0.43943 -0.42692 -0.38586 Alpha occ. eigenvalues -- -0.36345 -0.34835 -0.31239 -0.20843 Alpha virt. eigenvalues -- 0.02103 0.08822 0.09182 0.10741 0.12957 Alpha virt. eigenvalues -- 0.13623 0.15076 0.16986 0.29926 0.37952 Alpha virt. eigenvalues -- 0.47654 0.50937 0.52283 0.53954 0.57476 Alpha virt. eigenvalues -- 0.59633 0.62422 0.67664 0.72076 0.76103 Alpha virt. eigenvalues -- 0.80991 0.83343 0.87221 0.87392 0.94801 Alpha virt. eigenvalues -- 0.98587 1.04511 1.05793 1.05900 1.16897 Alpha virt. eigenvalues -- 1.20658 1.23899 1.38452 1.40781 1.53486 Alpha virt. eigenvalues -- 1.54878 1.58258 1.64991 1.71871 1.78776 Alpha virt. eigenvalues -- 1.83482 1.87556 1.92044 1.92222 1.99287 Alpha virt. eigenvalues -- 2.09680 2.11307 2.20488 2.25419 2.33242 Alpha virt. eigenvalues -- 2.33871 2.45726 2.49595 2.57078 2.71415 Alpha virt. eigenvalues -- 2.73447 2.81517 2.84415 3.06518 3.80190 Alpha virt. eigenvalues -- 3.97578 4.13035 4.26619 4.33416 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17667 -19.17667 -10.31794 -10.24156 -10.24076 1 1 C 1S 0.00000 0.00004 0.99319 -0.00001 0.00000 2 2S 0.00000 0.00015 0.04753 -0.00046 0.00000 3 2PX 0.00000 0.00018 0.00037 0.00013 0.00000 4 2PY 0.00000 0.00016 0.00076 0.00000 0.00000 5 2PZ -0.00032 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 -0.00256 -0.01315 0.00192 0.00000 7 3PX 0.00000 -0.00064 -0.00010 -0.00015 0.00000 8 3PY 0.00000 -0.00046 -0.00135 0.00181 0.00000 9 3PZ 0.00089 0.00000 0.00000 0.00000 0.00001 10 4XX 0.00000 0.00019 -0.00857 -0.00006 0.00000 11 4YY 0.00000 0.00026 -0.00856 0.00016 0.00000 12 4ZZ 0.00000 0.00045 -0.00862 -0.00002 0.00000 13 4XY 0.00000 0.00012 -0.00003 0.00014 0.00000 14 4XZ -0.00018 0.00000 0.00000 0.00000 -0.00003 15 4YZ -0.00023 0.00000 0.00000 0.00000 0.00010 16 2 C 1S -0.00001 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-0.00004 0.00264 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00064 82 4XZ 0.00000 0.00126 83 4YZ 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.70901 3 2PX 0.69420 4 2PY 0.65962 5 2PZ 0.49188 6 3S 0.56436 7 3PX 0.28242 8 3PY 0.24633 9 3PZ 0.12270 10 4XX 0.01094 11 4YY 0.00968 12 4ZZ -0.00102 13 4XY 0.00845 14 4XZ 0.01250 15 4YZ 0.01610 16 2 C 1S 1.99169 17 2S 0.71135 18 2PX 0.63523 19 2PY 0.60542 20 2PZ 0.76801 21 3S 0.46945 22 3PX 0.44349 23 3PY 0.12020 24 3PZ 0.16021 25 4XX -0.02599 26 4YY 0.01015 27 4ZZ 0.01104 28 4XY 0.00734 29 4XZ 0.00816 30 4YZ 0.01919 31 3 C 1S 1.99169 32 2S 0.71135 33 2PX 0.63523 34 2PY 0.60542 35 2PZ 0.76801 36 3S 0.46945 37 3PX 0.44349 38 3PY 0.12020 39 3PZ 0.16021 40 4XX -0.02599 41 4YY 0.01015 42 4ZZ 0.01104 43 4XY 0.00734 44 4XZ 0.00816 45 4YZ 0.01919 46 4 H 1S 0.50481 47 2S 0.35482 48 5 H 1S 0.52804 49 2S 0.30401 50 6 H 1S 0.52804 51 2S 0.30401 52 7 H 1S 0.50059 53 2S 0.33026 54 8 O 1S 1.99256 55 2S 0.91042 56 2PX 1.09196 57 2PY 0.80766 58 2PZ 0.95963 59 3S 1.02114 60 3PX 0.67507 61 3PY 0.42981 62 3PZ 0.57780 63 4XX -0.01356 64 4YY 0.00971 65 4ZZ -0.00142 66 4XY 0.00399 67 4XZ 0.00441 68 4YZ 0.00898 69 9 O 1S 1.99256 70 2S 0.91042 71 2PX 1.09196 72 2PY 0.80766 73 2PZ 0.95963 74 3S 1.02114 75 3PX 0.67507 76 3PY 0.42981 77 3PZ 0.57780 78 4XX -0.01356 79 4YY 0.00971 80 4ZZ -0.00142 81 4XY 0.00399 82 4XZ 0.00441 83 4YZ 0.00898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757004 -0.052892 -0.052892 0.322709 0.005522 0.005522 2 C -0.052892 4.853741 0.595675 0.007737 0.372002 -0.039975 3 C -0.052892 0.595675 4.853741 0.007737 -0.039975 0.372002 4 H 0.322709 0.007737 0.007737 0.652496 0.000096 0.000096 5 H 0.005522 0.372002 -0.039975 0.000096 0.527351 0.000766 6 H 0.005522 -0.039975 0.372002 0.000096 0.000766 0.527351 7 H 0.355223 0.003679 0.003679 -0.040401 -0.000143 -0.000143 8 O 0.239537 -0.044086 0.239053 -0.045419 0.002393 -0.035965 9 O 0.239537 0.239053 -0.044086 -0.045419 -0.035965 0.002393 7 8 9 1 C 0.355223 0.239537 0.239537 2 C 0.003679 -0.044086 0.239053 3 C 0.003679 0.239053 -0.044086 4 H -0.040401 -0.045419 -0.045419 5 H -0.000143 0.002393 -0.035965 6 H -0.000143 -0.035965 0.002393 7 H 0.557511 -0.024279 -0.024279 8 O -0.024279 8.193565 -0.046655 9 O -0.024279 -0.046655 8.193565 Mulliken charges: 1 1 C 0.180731 2 C 0.065065 3 C 0.065065 4 H 0.140367 5 H 0.167953 6 H 0.167953 7 H 0.169155 8 O -0.478144 9 O -0.478144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490252 2 C 0.233018 3 C 0.233018 8 O -0.478144 9 O -0.478144 Electronic spatial extent (au): = 308.5421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8311 Y= 0.6505 Z= 0.0000 Tot= 1.0554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5117 YY= -22.8098 ZZ= -31.0812 XY= 1.3501 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7108 YY= 4.9911 ZZ= -3.2803 XY= 1.3501 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7967 YYY= -4.3123 ZZZ= 0.0000 XYY= 0.9872 XXY= -2.8720 XXZ= 0.0000 XZZ= 0.7743 YZZ= 7.2580 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.1062 YYYY= -159.9756 ZZZZ= -159.5323 XXXY= -13.6756 XXXZ= 0.0000 YYYX= -14.6474 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0098 XXZZ= -34.8767 YYZZ= -47.8741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9327 N-N= 1.723533210800D+02 E-N=-9.694348892552D+02 KE= 2.641690424083D+02 Symmetry A' KE= 1.525062295107D+02 Symmetry A" KE= 1.116628128976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176671 29.029871 2 O -19.176668 29.030183 3 O -10.317941 15.895403 4 O -10.241562 15.876301 5 O -10.240758 15.888693 6 O -1.072355 2.279425 7 O -0.985962 2.777649 8 O -0.754552 1.752877 9 O -0.641391 1.892263 10 O -0.598473 1.666369 11 O -0.527246 1.261979 12 O -0.487240 1.277432 13 O -0.439431 1.725356 14 O -0.426923 1.631581 15 O -0.385861 2.044019 16 O -0.363446 2.329029 17 O -0.348352 1.402347 18 O -0.312395 2.414440 19 O -0.208433 1.909306 20 V 0.021031 1.628154 21 V 0.088217 1.155481 22 V 0.091817 2.029593 23 V 0.107407 2.099866 24 V 0.129573 1.129624 25 V 0.136229 1.803281 26 V 0.150759 1.364896 27 V 0.169863 2.116313 28 V 0.299263 2.200218 29 V 0.379523 2.088328 30 V 0.476539 1.795960 31 V 0.509368 2.189862 32 V 0.522826 2.435661 33 V 0.539542 2.029068 34 V 0.574760 1.827121 35 V 0.596335 2.398155 36 V 0.624225 2.183741 37 V 0.676643 2.050715 38 V 0.720756 2.243756 39 V 0.761026 2.543914 40 V 0.809913 2.509299 41 V 0.833427 2.749500 42 V 0.872206 2.609015 43 V 0.873918 2.523483 44 V 0.948011 3.151962 45 V 0.985868 2.367120 46 V 1.045112 2.604503 47 V 1.057934 2.965089 48 V 1.059004 2.910793 49 V 1.168965 2.826376 50 V 1.206579 2.502108 51 V 1.238990 3.160569 52 V 1.384521 2.504756 53 V 1.407815 2.678345 54 V 1.534864 2.731030 55 V 1.548783 2.896029 56 V 1.582583 2.741370 57 V 1.649908 2.811256 58 V 1.718712 2.821178 59 V 1.787765 3.071802 60 V 1.834822 3.566650 61 V 1.875562 3.588920 62 V 1.920441 3.470561 63 V 1.922216 3.505931 64 V 1.992868 3.449381 65 V 2.096796 3.544728 66 V 2.113066 3.839403 67 V 2.204876 3.480313 68 V 2.254189 3.534904 69 V 2.332421 3.599068 70 V 2.338713 3.621776 71 V 2.457259 3.684682 72 V 2.495951 4.099887 73 V 2.570781 4.032531 74 V 2.714153 4.772853 75 V 2.734472 4.433772 76 V 2.815167 4.619148 77 V 2.844155 4.504980 78 V 3.065178 4.688770 79 V 3.801899 10.334398 80 V 3.975780 10.839738 81 V 4.130351 10.121181 82 V 4.266189 10.195219 83 V 4.334159 9.966848 Total kinetic energy from orbitals= 2.641690424083D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020986312 0.000000000 -0.021511054 2 6 0.030878952 -0.010581921 -0.008551413 3 6 0.030878952 0.010581921 -0.008551413 4 1 -0.004094871 0.000000000 -0.044830442 5 1 -0.007294735 -0.001049356 0.001341316 6 1 -0.007294735 0.001049356 0.001341316 7 1 -0.041054777 0.000000000 0.033255651 8 8 0.009483763 0.032761150 0.023753019 9 8 0.009483763 -0.032761150 0.023753019 ------------------------------------------------------------------- Cartesian Forces: Max 0.044830442 RMS 0.020696623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052750295 RMS 0.017275437 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00958 0.01886 0.02293 0.02593 0.08203 Eigenvalues --- 0.10092 0.10505 0.10762 0.15943 0.15962 Eigenvalues --- 0.21647 0.22956 0.25559 0.25590 0.30564 Eigenvalues --- 0.30775 0.36919 0.36919 0.37976 0.40306 Eigenvalues --- 0.53212 RFO step: Lambda=-3.53093287D-02 EMin= 9.57915583D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.05831545 RMS(Int)= 0.00128792 Iteration 2 RMS(Cart)= 0.00100299 RMS(Int)= 0.00053938 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00053937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053937 ClnCor: largest displacement from symmetrization is 4.74D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24508 -0.04491 0.00000 -0.14035 -0.14035 2.10472 R2 2.24430 -0.05275 0.00000 -0.16469 -0.16469 2.07961 R3 2.84281 -0.04293 0.00000 -0.11080 -0.11034 2.73247 R4 2.84281 -0.04293 0.00000 -0.11080 -0.11034 2.73247 R5 2.54237 -0.01908 0.00000 -0.02857 -0.02915 2.51322 R6 2.02668 0.00434 0.00000 0.00975 0.00975 2.03643 R7 2.70559 -0.02564 0.00000 -0.05239 -0.05259 2.65299 R8 2.02668 0.00434 0.00000 0.00975 0.00975 2.03643 R9 2.70559 -0.02564 0.00000 -0.05239 -0.05259 2.65299 A1 2.03389 -0.00304 0.00000 -0.03182 -0.03222 2.00167 A2 1.91230 -0.00382 0.00000 -0.01759 -0.01812 1.89418 A3 1.91230 -0.00382 0.00000 -0.01759 -0.01812 1.89418 A4 1.90629 -0.00236 0.00000 0.00217 0.00119 1.90747 A5 1.90629 -0.00236 0.00000 0.00217 0.00119 1.90747 A6 1.77499 0.01830 0.00000 0.07765 0.07807 1.85306 A7 2.38223 -0.00622 0.00000 -0.03090 -0.03041 2.35182 A8 1.92303 0.00060 0.00000 0.00635 0.00517 1.92819 A9 1.97516 0.00579 0.00000 0.02586 0.02640 2.00155 A10 2.38223 -0.00622 0.00000 -0.03090 -0.03041 2.35182 A11 1.92303 0.00060 0.00000 0.00635 0.00517 1.92819 A12 1.97516 0.00579 0.00000 0.02586 0.02640 2.00155 A13 1.79023 -0.00808 0.00000 -0.02144 -0.02158 1.76865 A14 1.79023 -0.00808 0.00000 -0.02144 -0.02158 1.76865 D1 1.43772 0.00481 0.00000 0.06174 0.06184 1.49956 D2 -2.59823 -0.00364 0.00000 0.00942 0.00906 -2.58918 D3 -0.58485 0.00162 0.00000 0.05031 0.05116 -0.53370 D4 -1.43772 -0.00481 0.00000 -0.06174 -0.06184 -1.49956 D5 2.59823 0.00364 0.00000 -0.00942 -0.00906 2.58918 D6 0.58485 -0.00162 0.00000 -0.05031 -0.05116 0.53370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.05279 0.00301 0.00000 0.02286 0.02234 3.07513 D9 -3.05279 -0.00301 0.00000 -0.02286 -0.02234 -3.07513 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.38047 0.00539 0.00000 0.04853 0.04824 -0.33223 D12 2.82759 0.00373 0.00000 0.03434 0.03371 2.86129 D13 0.38047 -0.00539 0.00000 -0.04853 -0.04824 0.33223 D14 -2.82759 -0.00373 0.00000 -0.03434 -0.03371 -2.86129 Item Value Threshold Converged? Maximum Force 0.052750 0.000450 NO RMS Force 0.017275 0.000300 NO Maximum Displacement 0.200421 0.001800 NO RMS Displacement 0.058459 0.001200 NO Predicted change in Energy=-1.946571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140885 0.000000 0.170954 2 6 0 -0.959619 0.664969 0.096787 3 6 0 -0.959619 -0.664969 0.096787 4 1 0 1.343095 0.000000 1.266216 5 1 0 -1.719435 1.423629 0.188451 6 1 0 -1.719435 -1.423629 0.188451 7 1 0 2.040719 0.000000 -0.462576 8 8 0 0.332761 -1.156106 -0.147105 9 8 0 0.332761 1.156106 -0.147105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204496 0.000000 3 C 2.204496 1.329939 0.000000 4 H 1.113772 2.666879 2.666879 0.000000 5 H 3.195068 1.077630 2.224403 3.545051 0.000000 6 H 3.195068 2.224403 1.077630 3.545051 2.847259 7 H 1.100482 3.123636 3.123636 1.864243 4.072998 8 O 1.445963 2.246341 1.403903 2.086824 3.313479 9 O 1.445963 1.403903 2.246341 2.086824 2.096586 6 7 8 9 6 H 0.000000 7 H 4.072998 0.000000 8 O 2.096586 2.086438 0.000000 9 O 3.313479 2.086438 2.312213 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350411 -1.078853 0.000000 2 6 0 0.111991 0.971464 0.664969 3 6 0 0.111991 0.971464 -0.664969 4 1 0 -1.464175 -1.074449 0.000000 5 1 0 0.162818 1.735100 1.423629 6 1 0 0.162818 1.735100 -1.423629 7 1 0 0.105263 -2.080563 0.000000 8 8 0 0.111991 -0.343727 -1.156106 9 8 0 0.111991 -0.343727 1.156106 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9644663 8.3425720 4.5650266 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.8100837569 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000000 0.000000 -0.010972 Ang= -1.26 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.108106041 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008320527 0.000000000 -0.009871245 2 6 0.007380294 0.008311259 -0.003317682 3 6 0.007380294 -0.008311259 -0.003317682 4 1 0.002322048 0.000000000 -0.007674547 5 1 -0.003712477 -0.002638738 0.000298103 6 1 -0.003712477 0.002638738 0.000298103 7 1 -0.004414878 0.000000000 0.006740774 8 8 0.001538861 0.015403859 0.008422089 9 8 0.001538861 -0.015403859 0.008422089 ------------------------------------------------------------------- Cartesian Forces: Max 0.015403859 RMS 0.006743512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011721371 RMS 0.004124954 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-02 DEPred=-1.95D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9830D-01 Trust test= 1.04D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.01878 0.02254 0.02570 0.07556 Eigenvalues --- 0.09742 0.11149 0.11422 0.15388 0.15967 Eigenvalues --- 0.21827 0.22855 0.25564 0.28390 0.28807 Eigenvalues --- 0.30930 0.36919 0.36922 0.38083 0.39791 Eigenvalues --- 0.53564 RFO step: Lambda=-1.71474443D-03 EMin= 8.54879297D-03 Quartic linear search produced a step of 0.20960. Iteration 1 RMS(Cart)= 0.03903868 RMS(Int)= 0.00126273 Iteration 2 RMS(Cart)= 0.00130943 RMS(Int)= 0.00047044 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00047044 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10472 -0.00713 -0.02942 0.00500 -0.02442 2.08030 R2 2.07961 -0.00749 -0.03452 0.00998 -0.02454 2.05507 R3 2.73247 -0.01172 -0.02313 -0.01544 -0.03861 2.69386 R4 2.73247 -0.01172 -0.02313 -0.01544 -0.03861 2.69386 R5 2.51322 -0.00020 -0.00611 0.00621 0.00015 2.51337 R6 2.03643 0.00079 0.00204 0.00012 0.00216 2.03859 R7 2.65299 -0.00595 -0.01102 -0.00472 -0.01573 2.63726 R8 2.03643 0.00079 0.00204 0.00012 0.00216 2.03859 R9 2.65299 -0.00595 -0.01102 -0.00472 -0.01573 2.63726 A1 2.00167 -0.00334 -0.00675 -0.02823 -0.03507 1.96660 A2 1.89418 0.00018 -0.00380 0.00642 0.00268 1.89686 A3 1.89418 0.00018 -0.00380 0.00642 0.00268 1.89686 A4 1.90747 0.00149 0.00025 0.01104 0.01130 1.91878 A5 1.90747 0.00149 0.00025 0.01104 0.01130 1.91878 A6 1.85306 0.00024 0.01636 -0.00527 0.00981 1.86287 A7 2.35182 -0.00311 -0.00637 -0.02125 -0.02720 2.32462 A8 1.92819 -0.00281 0.00108 -0.00729 -0.00709 1.92110 A9 2.00155 0.00595 0.00553 0.02846 0.03443 2.03598 A10 2.35182 -0.00311 -0.00637 -0.02125 -0.02720 2.32462 A11 1.92819 -0.00281 0.00108 -0.00729 -0.00709 1.92110 A12 2.00155 0.00595 0.00553 0.02846 0.03443 2.03598 A13 1.76865 0.00353 -0.00452 0.03527 0.02936 1.79801 A14 1.76865 0.00353 -0.00452 0.03527 0.02936 1.79801 D1 1.49956 0.00237 0.01296 0.08237 0.09525 1.59481 D2 -2.58918 -0.00070 0.00190 0.05872 0.06068 -2.52850 D3 -0.53370 0.00195 0.01072 0.07448 0.08562 -0.44808 D4 -1.49956 -0.00237 -0.01296 -0.08237 -0.09525 -1.59481 D5 2.58918 0.00070 -0.00190 -0.05872 -0.06068 2.52850 D6 0.53370 -0.00195 -0.01072 -0.07448 -0.08562 0.44808 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.07513 0.00059 0.00468 -0.00024 0.00434 3.07947 D9 -3.07513 -0.00059 -0.00468 0.00024 -0.00434 -3.07947 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.33223 0.00156 0.01011 0.04322 0.05341 -0.27882 D12 2.86129 0.00140 0.00707 0.04518 0.05215 2.91344 D13 0.33223 -0.00156 -0.01011 -0.04322 -0.05341 0.27882 D14 -2.86129 -0.00140 -0.00707 -0.04518 -0.05215 -2.91344 Item Value Threshold Converged? Maximum Force 0.011721 0.000450 NO RMS Force 0.004125 0.000300 NO Maximum Displacement 0.127459 0.001800 NO RMS Displacement 0.038876 0.001200 NO Predicted change in Energy=-2.098725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143501 0.000000 0.173601 2 6 0 -0.960639 0.665009 0.093377 3 6 0 -0.960639 -0.665009 0.093377 4 1 0 1.410544 0.000000 1.241570 5 1 0 -1.744484 1.403357 0.158044 6 1 0 -1.744484 -1.403357 0.158044 7 1 0 2.015243 0.000000 -0.476563 8 8 0 0.336534 -1.143954 -0.095295 9 8 0 0.336534 1.143954 -0.095295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208185 0.000000 3 C 2.208185 1.330019 0.000000 4 H 1.100850 2.717185 2.717185 0.000000 5 H 3.210936 1.078773 2.212856 3.619065 0.000000 6 H 3.210936 2.212856 1.078773 3.619065 2.806714 7 H 1.087496 3.102087 3.102087 1.821440 4.062964 8 O 1.425529 2.233966 1.395580 2.061392 3.299032 9 O 1.425529 1.395580 2.233966 2.061392 2.112370 6 7 8 9 6 H 0.000000 7 H 4.062964 0.000000 8 O 2.112370 2.066896 0.000000 9 O 3.299032 2.066896 2.287909 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289149 -1.096067 0.000000 2 6 0 0.093097 0.974617 0.665009 3 6 0 0.093097 0.974617 -0.665009 4 1 0 -1.384434 -1.206612 0.000000 5 1 0 0.141924 1.759607 1.403357 6 1 0 0.141924 1.759607 -1.403357 7 1 0 0.228772 -2.052312 0.000000 8 8 0 0.093097 -0.336206 -1.143954 9 8 0 0.093097 -0.336206 1.143954 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9789626 8.5576640 4.5892827 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8907465474 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.56D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.000000 0.000000 -0.016954 Ang= -1.94 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110070301 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006325147 0.000000000 -0.000998564 2 6 0.003033675 0.003021688 -0.001039276 3 6 0.003033675 -0.003021688 -0.001039276 4 1 0.003272355 0.000000000 0.001671829 5 1 -0.000412750 -0.000794340 -0.000075614 6 1 -0.000412750 0.000794340 -0.000075614 7 1 0.002392783 0.000000000 -0.000777195 8 8 -0.002290921 -0.000441538 0.001166855 9 8 -0.002290921 0.000441538 0.001166855 ------------------------------------------------------------------- Cartesian Forces: Max 0.006325147 RMS 0.002062800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762596 RMS 0.001129267 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-03 DEPred=-2.10D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5483D-01 Trust test= 9.36D-01 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01840 0.02220 0.02549 0.07527 Eigenvalues --- 0.08943 0.11271 0.11602 0.14905 0.15969 Eigenvalues --- 0.22022 0.24264 0.25590 0.27967 0.31062 Eigenvalues --- 0.34413 0.36919 0.37029 0.38242 0.38966 Eigenvalues --- 0.54400 RFO step: Lambda=-6.09021836D-04 EMin= 7.44251774D-03 Quartic linear search produced a step of 0.16366. Iteration 1 RMS(Cart)= 0.03845145 RMS(Int)= 0.00121597 Iteration 2 RMS(Cart)= 0.00122077 RMS(Int)= 0.00044087 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00044087 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08030 0.00242 -0.00400 0.01384 0.00984 2.09015 R2 2.05507 0.00238 -0.00402 0.01381 0.00979 2.06486 R3 2.69386 0.00057 -0.00632 0.00759 0.00109 2.69495 R4 2.69386 0.00057 -0.00632 0.00759 0.00109 2.69495 R5 2.51337 0.00172 0.00002 0.00267 0.00292 2.51629 R6 2.03859 -0.00025 0.00035 -0.00101 -0.00066 2.03793 R7 2.63726 -0.00276 -0.00257 -0.00626 -0.00876 2.62851 R8 2.03859 -0.00025 0.00035 -0.00101 -0.00066 2.03793 R9 2.63726 -0.00276 -0.00257 -0.00626 -0.00876 2.62851 A1 1.96660 -0.00177 -0.00574 -0.01900 -0.02475 1.94184 A2 1.89686 0.00069 0.00044 0.01144 0.01184 1.90870 A3 1.89686 0.00069 0.00044 0.01144 0.01184 1.90870 A4 1.91878 -0.00013 0.00185 -0.00852 -0.00628 1.91249 A5 1.91878 -0.00013 0.00185 -0.00852 -0.00628 1.91249 A6 1.86287 0.00079 0.00161 0.01543 0.01564 1.87851 A7 2.32462 -0.00110 -0.00445 -0.00629 -0.01046 2.31416 A8 1.92110 0.00048 -0.00116 0.00779 0.00605 1.92716 A9 2.03598 0.00062 0.00563 -0.00112 0.00479 2.04077 A10 2.32462 -0.00110 -0.00445 -0.00629 -0.01046 2.31416 A11 1.92110 0.00048 -0.00116 0.00779 0.00605 1.92716 A12 2.03598 0.00062 0.00563 -0.00112 0.00479 2.04077 A13 1.79801 -0.00080 0.00481 0.00332 0.00677 1.80478 A14 1.79801 -0.00080 0.00481 0.00332 0.00677 1.80478 D1 1.59481 0.00182 0.01559 0.09417 0.10978 1.70459 D2 -2.52850 -0.00001 0.00993 0.07254 0.08269 -2.44581 D3 -0.44808 0.00023 0.01401 0.06670 0.08080 -0.36728 D4 -1.59481 -0.00182 -0.01559 -0.09417 -0.10978 -1.70459 D5 2.52850 0.00001 -0.00993 -0.07254 -0.08269 2.44581 D6 0.44808 -0.00023 -0.01401 -0.06670 -0.08080 0.36728 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.07947 0.00003 0.00071 0.00822 0.00888 3.08835 D9 -3.07947 -0.00003 -0.00071 -0.00822 -0.00888 -3.08835 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.27882 0.00024 0.00874 0.04188 0.05063 -0.22818 D12 2.91344 0.00028 0.00853 0.03544 0.04393 2.95737 D13 0.27882 -0.00024 -0.00874 -0.04188 -0.05063 0.22818 D14 -2.91344 -0.00028 -0.00853 -0.03544 -0.04393 -2.95737 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.142053 0.001800 NO RMS Displacement 0.038378 0.001200 NO Predicted change in Energy=-3.671721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141321 0.000000 0.186289 2 6 0 -0.964683 0.665781 0.087154 3 6 0 -0.964683 -0.665781 0.087154 4 1 0 1.485715 0.000000 1.237364 5 1 0 -1.757659 1.395623 0.126131 6 1 0 -1.757659 -1.395623 0.126131 7 1 0 1.985656 0.000000 -0.507282 8 8 0 0.332051 -1.151036 -0.046040 9 8 0 0.332051 1.151036 -0.046040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210961 0.000000 3 C 2.210961 1.331562 0.000000 4 H 1.106058 2.787597 2.787597 0.000000 5 H 3.217991 1.078424 2.209007 3.701631 0.000000 6 H 3.217991 2.209007 1.078424 3.701631 2.791245 7 H 1.092676 3.082388 3.082388 1.814864 4.044920 8 O 1.426106 2.236086 1.390947 2.074355 3.298787 9 O 1.426106 1.390947 2.236086 2.074355 2.111008 6 7 8 9 6 H 0.000000 7 H 4.044920 0.000000 8 O 2.111008 2.066890 0.000000 9 O 3.298787 2.066890 2.302071 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237407 -1.108640 0.000000 2 6 0 0.076395 0.976213 0.665781 3 6 0 0.076395 0.976213 -0.665781 4 1 0 -1.318170 -1.343834 0.000000 5 1 0 0.118646 1.769021 1.395623 6 1 0 0.118646 1.769021 -1.395623 7 1 0 0.366262 -2.019422 0.000000 8 8 0 0.076395 -0.327344 -1.151036 9 8 0 0.076395 -0.327344 1.151036 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9929958 8.5310124 4.5590834 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7497475766 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.58D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000000 0.000000 -0.016084 Ang= -1.84 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110423322 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003313552 0.000000000 -0.000087492 2 6 0.000025829 -0.000450328 -0.000229961 3 6 0.000025829 0.000450328 -0.000229961 4 1 -0.000130826 0.000000000 -0.001003966 5 1 -0.000159065 -0.000127128 -0.000044933 6 1 -0.000159065 0.000127128 -0.000044933 7 1 0.000422614 0.000000000 0.000484926 8 8 -0.001669434 0.001146972 0.000578160 9 8 -0.001669434 -0.001146972 0.000578160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313552 RMS 0.000900605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255156 RMS 0.000664667 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.53D-04 DEPred=-3.67D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.2695D+00 7.4689D-01 Trust test= 9.61D-01 RLast= 2.49D-01 DXMaxT set to 7.55D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.01826 0.02208 0.02542 0.07422 Eigenvalues --- 0.08505 0.11437 0.11765 0.14611 0.15977 Eigenvalues --- 0.22182 0.25300 0.26095 0.29569 0.31201 Eigenvalues --- 0.35295 0.36919 0.37087 0.38435 0.38950 Eigenvalues --- 0.55390 RFO step: Lambda=-1.01739230D-04 EMin= 5.88221027D-03 Quartic linear search produced a step of 0.09747. Iteration 1 RMS(Cart)= 0.01408048 RMS(Int)= 0.00016049 Iteration 2 RMS(Cart)= 0.00015331 RMS(Int)= 0.00010208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010208 ClnCor: largest displacement from symmetrization is 6.62D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09015 -0.00099 0.00096 -0.00379 -0.00283 2.08731 R2 2.06486 0.00002 0.00095 0.00069 0.00164 2.06650 R3 2.69495 0.00063 0.00011 0.00278 0.00286 2.69781 R4 2.69495 0.00063 0.00011 0.00278 0.00286 2.69781 R5 2.51629 -0.00129 0.00028 -0.00289 -0.00257 2.51372 R6 2.03793 0.00003 -0.00006 0.00005 -0.00001 2.03792 R7 2.62851 -0.00015 -0.00085 -0.00141 -0.00225 2.62625 R8 2.03793 0.00003 -0.00006 0.00005 -0.00001 2.03792 R9 2.62851 -0.00015 -0.00085 -0.00141 -0.00225 2.62625 A1 1.94184 -0.00044 -0.00241 -0.00512 -0.00754 1.93431 A2 1.90870 0.00030 0.00115 -0.00023 0.00099 1.90968 A3 1.90870 0.00030 0.00115 -0.00023 0.00099 1.90968 A4 1.91249 0.00102 -0.00061 0.00616 0.00562 1.91811 A5 1.91249 0.00102 -0.00061 0.00616 0.00562 1.91811 A6 1.87851 -0.00226 0.00152 -0.00683 -0.00562 1.87289 A7 2.31416 -0.00008 -0.00102 -0.00176 -0.00271 2.31145 A8 1.92716 -0.00024 0.00059 -0.00051 -0.00004 1.92711 A9 2.04077 0.00032 0.00047 0.00231 0.00284 2.04361 A10 2.31416 -0.00008 -0.00102 -0.00176 -0.00271 2.31145 A11 1.92716 -0.00024 0.00059 -0.00051 -0.00004 1.92711 A12 2.04077 0.00032 0.00047 0.00231 0.00284 2.04361 A13 1.80478 0.00145 0.00066 0.00980 0.01017 1.81495 A14 1.80478 0.00145 0.00066 0.00980 0.01017 1.81495 D1 1.70459 -0.00020 0.01070 0.02237 0.03303 1.73762 D2 -2.44581 0.00009 0.00806 0.01982 0.02791 -2.41790 D3 -0.36728 0.00058 0.00788 0.02669 0.03452 -0.33275 D4 -1.70459 0.00020 -0.01070 -0.02237 -0.03303 -1.73762 D5 2.44581 -0.00009 -0.00806 -0.01982 -0.02791 2.41790 D6 0.36728 -0.00058 -0.00788 -0.02669 -0.03452 0.33275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08835 -0.00004 0.00087 0.00119 0.00210 3.09045 D9 -3.08835 0.00004 -0.00087 -0.00119 -0.00210 -3.09045 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.22818 0.00001 0.00494 0.01507 0.02012 -0.20806 D12 2.95737 0.00006 0.00428 0.01421 0.01855 2.97592 D13 0.22818 -0.00001 -0.00494 -0.01507 -0.02012 0.20806 D14 -2.95737 -0.00006 -0.00428 -0.01421 -0.01855 -2.97592 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.050084 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-5.119022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146666 0.000000 0.189059 2 6 0 -0.968928 0.665101 0.085934 3 6 0 -0.968928 -0.665101 0.085934 4 1 0 1.512218 0.000000 1.231375 5 1 0 -1.764327 1.392784 0.114313 6 1 0 -1.764327 -1.392784 0.114313 7 1 0 1.982481 0.000000 -0.516106 8 8 0 0.328628 -1.149884 -0.026982 9 8 0 0.328628 1.149884 -0.026982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220075 0.000000 3 C 2.220075 1.330203 0.000000 4 H 1.104558 2.812557 2.812557 0.000000 5 H 3.227897 1.078419 2.206435 3.731410 0.000000 6 H 3.227897 2.206435 1.078419 3.731410 2.785568 7 H 1.093546 3.084741 3.084741 1.809650 4.046708 8 O 1.427618 2.233959 1.389754 2.075230 3.296299 9 O 1.427618 1.389754 2.233959 2.075230 2.111736 6 7 8 9 6 H 0.000000 7 H 4.046708 0.000000 8 O 2.111736 2.072849 0.000000 9 O 3.296299 2.072849 2.299768 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216468 -1.119564 0.000000 2 6 0 0.069680 0.979125 0.665101 3 6 0 0.069680 0.979125 -0.665101 4 1 0 -1.286550 -1.393375 0.000000 5 1 0 0.110365 1.773990 1.392784 6 1 0 0.110365 1.773990 -1.392784 7 1 0 0.413581 -2.013365 0.000000 8 8 0 0.069680 -0.323335 -1.149884 9 8 0 0.069680 -0.323335 1.149884 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9491177 8.5662424 4.5478284 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6865878244 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006285 Ang= -0.72 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110471793 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000127404 0.000000000 0.000410068 2 6 0.000175749 -0.000229881 -0.000065176 3 6 0.000175749 0.000229881 -0.000065176 4 1 -0.000133664 0.000000000 -0.000169021 5 1 0.000197765 0.000200356 -0.000012401 6 1 0.000197765 -0.000200356 -0.000012401 7 1 -0.000455307 0.000000000 -0.000143820 8 8 -0.000015326 -0.000379529 0.000028963 9 8 -0.000015326 0.000379529 0.000028963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455307 RMS 0.000200353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465216 RMS 0.000200193 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.85D-05 DEPred=-5.12D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 1.2695D+00 2.6942D-01 Trust test= 9.47D-01 RLast= 8.98D-02 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00430 0.01816 0.02208 0.02540 0.07688 Eigenvalues --- 0.08953 0.11407 0.11751 0.15265 0.15979 Eigenvalues --- 0.22239 0.25495 0.27424 0.30001 0.31238 Eigenvalues --- 0.35539 0.36919 0.37086 0.38496 0.39604 Eigenvalues --- 0.56098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.02207825D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94325 0.05675 Iteration 1 RMS(Cart)= 0.00427917 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 ClnCor: largest displacement from symmetrization is 1.84D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08731 -0.00020 0.00016 -0.00091 -0.00075 2.08657 R2 2.06650 -0.00026 -0.00009 -0.00022 -0.00031 2.06619 R3 2.69781 -0.00007 -0.00016 0.00073 0.00057 2.69837 R4 2.69781 -0.00007 -0.00016 0.00073 0.00057 2.69837 R5 2.51372 0.00019 0.00015 -0.00012 0.00003 2.51375 R6 2.03792 -0.00001 0.00000 -0.00005 -0.00005 2.03786 R7 2.62625 -0.00028 0.00013 -0.00079 -0.00066 2.62559 R8 2.03792 -0.00001 0.00000 -0.00005 -0.00005 2.03786 R9 2.62625 -0.00028 0.00013 -0.00079 -0.00066 2.62559 A1 1.93431 0.00024 0.00043 0.00103 0.00146 1.93576 A2 1.90968 -0.00007 -0.00006 0.00062 0.00057 1.91025 A3 1.90968 -0.00007 -0.00006 0.00062 0.00057 1.91025 A4 1.91811 -0.00028 -0.00032 -0.00163 -0.00195 1.91616 A5 1.91811 -0.00028 -0.00032 -0.00163 -0.00195 1.91616 A6 1.87289 0.00047 0.00032 0.00099 0.00131 1.87420 A7 2.31145 0.00022 0.00015 0.00113 0.00128 2.31273 A8 1.92711 0.00013 0.00000 0.00070 0.00070 1.92781 A9 2.04361 -0.00035 -0.00016 -0.00177 -0.00193 2.04168 A10 2.31145 0.00022 0.00015 0.00113 0.00128 2.31273 A11 1.92711 0.00013 0.00000 0.00070 0.00070 1.92781 A12 2.04361 -0.00035 -0.00016 -0.00177 -0.00193 2.04168 A13 1.81495 -0.00037 -0.00058 0.00107 0.00049 1.81544 A14 1.81495 -0.00037 -0.00058 0.00107 0.00049 1.81544 D1 1.73762 0.00009 -0.00187 0.01270 0.01083 1.74845 D2 -2.41790 0.00016 -0.00158 0.01334 0.01176 -2.40614 D3 -0.33275 -0.00006 -0.00196 0.01105 0.00909 -0.32366 D4 -1.73762 -0.00009 0.00187 -0.01270 -0.01083 -1.74845 D5 2.41790 -0.00016 0.00158 -0.01334 -0.01176 2.40614 D6 0.33275 0.00006 0.00196 -0.01105 -0.00909 0.32366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09045 0.00000 -0.00012 0.00150 0.00138 3.09183 D9 -3.09045 0.00000 0.00012 -0.00150 -0.00138 -3.09183 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.20806 0.00002 -0.00114 0.00684 0.00569 -0.20237 D12 2.97592 0.00000 -0.00105 0.00551 0.00446 2.98038 D13 0.20806 -0.00002 0.00114 -0.00684 -0.00569 0.20237 D14 -2.97592 0.00000 0.00105 -0.00551 -0.00446 -2.98038 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.011730 0.001800 NO RMS Displacement 0.004279 0.001200 NO Predicted change in Energy=-4.589410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146603 0.000000 0.191032 2 6 0 -0.969267 0.665108 0.085225 3 6 0 -0.969267 -0.665108 0.085225 4 1 0 1.518425 0.000000 1.230706 5 1 0 -1.763808 1.393793 0.110735 6 1 0 -1.763808 -1.393793 0.110735 7 1 0 1.976900 0.000000 -0.520365 8 8 0 0.328166 -1.150679 -0.021217 9 8 0 0.328166 1.150679 -0.021217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220466 0.000000 3 C 2.220466 1.330217 0.000000 4 H 1.104163 2.818352 2.818352 0.000000 5 H 3.227939 1.078390 2.207038 3.737652 0.000000 6 H 3.227939 2.207038 1.078390 3.737652 2.787585 7 H 1.093380 3.080424 3.080424 1.810097 4.041514 8 O 1.427918 2.234222 1.389404 2.075594 3.296681 9 O 1.427918 1.389404 2.234222 2.075594 2.110182 6 7 8 9 6 H 0.000000 7 H 4.041514 0.000000 8 O 2.110182 2.071602 0.000000 9 O 3.296681 2.071602 2.301359 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210719 -1.120842 0.000000 2 6 0 0.067738 0.979291 0.665108 3 6 0 0.067738 0.979291 -0.665108 4 1 0 -1.277315 -1.406411 0.000000 5 1 0 0.107279 1.773257 1.393793 6 1 0 0.107279 1.773257 -1.393793 7 1 0 0.430406 -2.006527 0.000000 8 8 0 0.067738 -0.322501 -1.150679 9 8 0 0.067738 -0.322501 1.150679 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9532615 8.5608737 4.5451413 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6754212207 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001862 Ang= -0.21 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110477526 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017658 0.000000000 -0.000029560 2 6 -0.000046302 -0.000155776 -0.000021918 3 6 -0.000046302 0.000155776 -0.000021918 4 1 -0.000067868 0.000000000 -0.000067682 5 1 0.000053456 0.000074810 -0.000001860 6 1 0.000053456 -0.000074810 -0.000001860 7 1 -0.000081131 0.000000000 -0.000000582 8 8 0.000058517 -0.000064902 0.000072689 9 8 0.000058517 0.000064902 0.000072689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155776 RMS 0.000064834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099342 RMS 0.000044410 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.73D-06 DEPred=-4.59D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.2695D+00 8.5431D-02 Trust test= 1.25D+00 RLast= 2.85D-02 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.01814 0.02207 0.02541 0.07987 Eigenvalues --- 0.08637 0.11415 0.11759 0.14320 0.15980 Eigenvalues --- 0.22254 0.25416 0.27383 0.29549 0.31252 Eigenvalues --- 0.34316 0.36919 0.36974 0.38514 0.40269 Eigenvalues --- 0.56170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.10749628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36005 -0.32201 -0.03803 Iteration 1 RMS(Cart)= 0.00213149 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08657 -0.00009 -0.00038 0.00002 -0.00035 2.08621 R2 2.06619 -0.00006 -0.00005 0.00008 0.00003 2.06622 R3 2.69837 -0.00004 0.00031 -0.00010 0.00021 2.69858 R4 2.69837 -0.00004 0.00031 -0.00010 0.00021 2.69858 R5 2.51375 -0.00002 -0.00009 -0.00003 -0.00012 2.51363 R6 2.03786 0.00001 -0.00002 0.00004 0.00002 2.03788 R7 2.62559 0.00001 -0.00032 0.00030 -0.00002 2.62557 R8 2.03786 0.00001 -0.00002 0.00004 0.00002 2.03788 R9 2.62559 0.00001 -0.00032 0.00030 -0.00002 2.62557 A1 1.93576 0.00005 0.00024 0.00009 0.00033 1.93610 A2 1.91025 -0.00004 0.00024 -0.00050 -0.00025 1.91000 A3 1.91025 -0.00004 0.00024 -0.00050 -0.00025 1.91000 A4 1.91616 -0.00002 -0.00049 0.00031 -0.00018 1.91599 A5 1.91616 -0.00002 -0.00049 0.00031 -0.00018 1.91599 A6 1.87420 0.00008 0.00026 0.00029 0.00053 1.87473 A7 2.31273 0.00009 0.00036 0.00036 0.00072 2.31345 A8 1.92781 0.00001 0.00025 0.00003 0.00027 1.92808 A9 2.04168 -0.00010 -0.00059 -0.00037 -0.00095 2.04073 A10 2.31273 0.00009 0.00036 0.00036 0.00072 2.31345 A11 1.92781 0.00001 0.00025 0.00003 0.00027 1.92808 A12 2.04168 -0.00010 -0.00059 -0.00037 -0.00095 2.04073 A13 1.81544 -0.00005 0.00056 0.00003 0.00057 1.81602 A14 1.81544 -0.00005 0.00056 0.00003 0.00057 1.81602 D1 1.74845 0.00000 0.00515 0.00029 0.00544 1.75389 D2 -2.40614 0.00002 0.00529 0.00028 0.00558 -2.40056 D3 -0.32366 0.00003 0.00459 0.00100 0.00558 -0.31808 D4 -1.74845 0.00000 -0.00515 -0.00029 -0.00544 -1.75389 D5 2.40614 -0.00002 -0.00529 -0.00028 -0.00558 2.40056 D6 0.32366 -0.00003 -0.00459 -0.00100 -0.00558 0.31808 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09183 0.00001 0.00058 0.00035 0.00093 3.09277 D9 -3.09183 -0.00001 -0.00058 -0.00035 -0.00093 -3.09277 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.20237 0.00003 0.00281 0.00065 0.00347 -0.19891 D12 2.98038 0.00001 0.00231 0.00033 0.00265 2.98303 D13 0.20237 -0.00003 -0.00281 -0.00065 -0.00347 0.19891 D14 -2.98038 -0.00001 -0.00231 -0.00033 -0.00265 -2.98303 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006034 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-6.000602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146770 0.000000 0.191637 2 6 0 -0.969664 0.665077 0.084866 3 6 0 -0.969664 -0.665077 0.084866 4 1 0 1.521486 0.000000 1.230073 5 1 0 -1.763730 1.394342 0.108934 6 1 0 -1.763730 -1.394342 0.108934 7 1 0 1.974816 0.000000 -0.522405 8 8 0 0.327914 -1.150991 -0.018023 9 8 0 0.327914 1.150991 -0.018023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221041 0.000000 3 C 2.221041 1.330154 0.000000 4 H 1.103975 2.821287 2.821287 0.000000 5 H 3.228319 1.078400 2.207335 3.740828 0.000000 6 H 3.228319 2.207335 1.078400 3.740828 2.788684 7 H 1.093397 3.079135 3.079135 1.810163 4.039741 8 O 1.428027 2.234368 1.389392 2.075365 3.296940 9 O 1.428027 1.389392 2.234368 2.075365 2.109577 6 7 8 9 6 H 0.000000 7 H 4.039741 0.000000 8 O 2.109577 2.071585 0.000000 9 O 3.296940 2.071585 2.301982 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207133 -1.121799 0.000000 2 6 0 0.066599 0.979574 0.665077 3 6 0 0.066599 0.979574 -0.665077 4 1 0 -1.271939 -1.413259 0.000000 5 1 0 0.105373 1.773057 1.394342 6 1 0 0.105373 1.773057 -1.394342 7 1 0 0.439223 -2.003695 0.000000 8 8 0 0.066599 -0.322078 -1.150991 9 8 0 0.066599 -0.322078 1.150991 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9526872 8.5596956 4.5432804 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6632910748 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001071 Ang= -0.12 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478166 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000021387 0.000000000 0.000026356 2 6 -0.000021594 -0.000042420 0.000001817 3 6 -0.000021594 0.000042420 0.000001817 4 1 0.000023297 0.000000000 -0.000025896 5 1 0.000005695 0.000005314 -0.000001735 6 1 0.000005695 -0.000005314 -0.000001735 7 1 -0.000016903 0.000000000 0.000019391 8 8 0.000023396 0.000034290 -0.000010007 9 8 0.000023396 -0.000034290 -0.000010007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042420 RMS 0.000020493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039357 RMS 0.000014329 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.40D-07 DEPred=-6.00D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.51D-02 DXMaxT set to 7.55D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.01813 0.02210 0.02541 0.08219 Eigenvalues --- 0.08805 0.11418 0.11764 0.13684 0.15981 Eigenvalues --- 0.22263 0.25529 0.27667 0.29419 0.31259 Eigenvalues --- 0.33793 0.36919 0.36973 0.38525 0.40265 Eigenvalues --- 0.56022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.66093016D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87308 0.20679 -0.06740 -0.01247 Iteration 1 RMS(Cart)= 0.00028664 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000215 ClnCor: largest displacement from symmetrization is 4.04D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08621 -0.00002 -0.00005 -0.00002 -0.00007 2.08614 R2 2.06622 -0.00003 -0.00001 -0.00006 -0.00007 2.06615 R3 2.69858 -0.00003 0.00005 -0.00012 -0.00006 2.69852 R4 2.69858 -0.00003 0.00005 -0.00012 -0.00006 2.69852 R5 2.51363 -0.00004 -0.00001 -0.00006 -0.00007 2.51356 R6 2.03788 0.00000 -0.00001 0.00001 0.00000 2.03788 R7 2.62557 0.00001 -0.00008 0.00008 0.00000 2.62557 R8 2.03788 0.00000 -0.00001 0.00001 0.00000 2.03788 R9 2.62557 0.00001 -0.00008 0.00008 0.00000 2.62557 A1 1.93610 -0.00002 -0.00002 -0.00016 -0.00017 1.93592 A2 1.91000 0.00002 0.00009 0.00010 0.00019 1.91019 A3 1.91000 0.00002 0.00009 0.00010 0.00019 1.91019 A4 1.91599 0.00000 -0.00006 -0.00002 -0.00008 1.91590 A5 1.91599 0.00000 -0.00006 -0.00002 -0.00008 1.91590 A6 1.87473 -0.00002 -0.00003 0.00000 -0.00004 1.87469 A7 2.31345 0.00001 -0.00002 0.00009 0.00007 2.31352 A8 1.92808 -0.00001 0.00002 -0.00004 -0.00002 1.92806 A9 2.04073 0.00000 0.00000 -0.00006 -0.00005 2.04068 A10 2.31345 0.00001 -0.00002 0.00009 0.00007 2.31352 A11 1.92808 -0.00001 0.00002 -0.00004 -0.00002 1.92806 A12 2.04073 0.00000 0.00000 -0.00006 -0.00005 2.04068 A13 1.81602 0.00002 0.00009 0.00004 0.00013 1.81614 A14 1.81602 0.00002 0.00009 0.00004 0.00013 1.81614 D1 1.75389 0.00001 0.00059 0.00018 0.00077 1.75466 D2 -2.40056 0.00000 0.00058 0.00004 0.00062 -2.39994 D3 -0.31808 -0.00001 0.00045 0.00000 0.00045 -0.31763 D4 -1.75389 -0.00001 -0.00059 -0.00018 -0.00077 -1.75466 D5 2.40056 0.00000 -0.00058 -0.00004 -0.00062 2.39994 D6 0.31808 0.00001 -0.00045 0.00000 -0.00045 0.31763 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09277 -0.00001 0.00002 -0.00003 -0.00001 3.09275 D9 -3.09277 0.00001 -0.00002 0.00003 0.00001 -3.09275 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19891 -0.00001 0.00027 0.00000 0.00027 -0.19863 D12 2.98303 0.00000 0.00025 0.00003 0.00028 2.98330 D13 0.19891 0.00001 -0.00027 0.00000 -0.00027 0.19863 D14 -2.98303 0.00000 -0.00025 -0.00003 -0.00028 -2.98330 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.546891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3302 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9302 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4348 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4348 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7781 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7781 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.414 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5511 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4709 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9252 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5511 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4709 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9252 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.05 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.05 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.4904 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.5421 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.2247 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.4904 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.5421 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.2247 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2024 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2024 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3964 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9148 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3964 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146770 0.000000 0.191637 2 6 0 -0.969664 0.665077 0.084866 3 6 0 -0.969664 -0.665077 0.084866 4 1 0 1.521486 0.000000 1.230073 5 1 0 -1.763730 1.394342 0.108934 6 1 0 -1.763730 -1.394342 0.108934 7 1 0 1.974816 0.000000 -0.522405 8 8 0 0.327914 -1.150991 -0.018023 9 8 0 0.327914 1.150991 -0.018023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221041 0.000000 3 C 2.221041 1.330154 0.000000 4 H 1.103975 2.821287 2.821287 0.000000 5 H 3.228319 1.078400 2.207335 3.740828 0.000000 6 H 3.228319 2.207335 1.078400 3.740828 2.788684 7 H 1.093397 3.079135 3.079135 1.810163 4.039741 8 O 1.428027 2.234368 1.389392 2.075365 3.296940 9 O 1.428027 1.389392 2.234368 2.075365 2.109577 6 7 8 9 6 H 0.000000 7 H 4.039741 0.000000 8 O 2.109577 2.071585 0.000000 9 O 3.296940 2.071585 2.301982 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207133 -1.121799 0.000000 2 6 0 0.066599 0.979574 0.665077 3 6 0 0.066599 0.979574 -0.665077 4 1 0 -1.271939 -1.413259 0.000000 5 1 0 0.105373 1.773057 1.394342 6 1 0 0.105373 1.773057 -1.394342 7 1 0 0.439223 -2.003695 0.000000 8 8 0 0.066599 -0.322078 -1.150991 9 8 0 0.066599 -0.322078 1.150991 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9526872 8.5596956 4.5432804 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10932 -1.01366 -0.76946 -0.65008 -0.61310 Alpha occ. eigenvalues -- -0.53937 -0.50519 -0.45207 -0.44140 -0.38870 Alpha occ. eigenvalues -- -0.36719 -0.35246 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11923 0.13059 0.14111 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19468 0.32416 0.39146 Alpha virt. eigenvalues -- 0.48287 0.51817 0.53325 0.54518 0.58042 Alpha virt. eigenvalues -- 0.60431 0.62295 0.66867 0.72944 0.80964 Alpha virt. eigenvalues -- 0.82782 0.83265 0.86844 0.89888 0.96002 Alpha virt. eigenvalues -- 1.00704 1.03435 1.05743 1.05967 1.15375 Alpha virt. eigenvalues -- 1.21344 1.28690 1.39385 1.44127 1.45457 Alpha virt. eigenvalues -- 1.51823 1.57123 1.68537 1.71647 1.86104 Alpha virt. eigenvalues -- 1.91123 1.93729 1.97936 1.99317 2.06425 Alpha virt. eigenvalues -- 2.14227 2.18734 2.24272 2.26759 2.37802 Alpha virt. eigenvalues -- 2.42037 2.52253 2.55142 2.68959 2.71559 Alpha virt. eigenvalues -- 2.72850 2.86870 2.90448 3.10264 3.91120 Alpha virt. eigenvalues -- 4.02933 4.14598 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 0.00012 0.00026 0.00009 0.00000 4 2PY 0.00000 0.00026 0.00101 0.00015 0.00000 5 2PZ -0.00042 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 -0.00043 0.00038 -0.00011 0.00000 8 3PY 0.00000 -0.00072 -0.00063 0.00194 0.00000 9 3PZ 0.00119 0.00000 0.00000 0.00000 -0.00029 10 4XX 0.00000 0.00005 -0.00881 -0.00009 0.00000 11 4YY 0.00000 0.00016 -0.00871 0.00025 0.00000 12 4ZZ 0.00000 0.00038 -0.00873 0.00005 0.00000 13 4XY 0.00000 0.00006 0.00001 0.00012 0.00000 14 4XZ -0.00008 0.00000 0.00000 0.00000 -0.00003 15 4YZ -0.00018 0.00000 0.00000 0.00000 0.00007 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70181 0.70215 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX 0.00000 0.00001 0.00000 -0.00005 -0.00001 19 2PY 0.00030 -0.00020 -0.00006 -0.00078 -0.00077 20 2PZ -0.00008 0.00014 0.00015 0.00042 -0.00010 21 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01146 22 3PX -0.00001 -0.00005 -0.00012 0.00007 -0.00003 23 3PY -0.00162 0.00043 -0.00113 0.00018 -0.00014 24 3PZ 0.00015 -0.00050 -0.00080 -0.00011 0.00280 25 4XX -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 26 4YY -0.00012 0.00005 0.00018 -0.00651 -0.00617 27 4ZZ -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 28 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00002 30 4YZ 0.00004 -0.00010 0.00002 -0.00002 0.00004 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70181 -0.70215 32 2S 0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX 0.00000 0.00001 0.00000 -0.00005 0.00001 34 2PY -0.00030 -0.00020 -0.00006 -0.00078 0.00077 35 2PZ -0.00008 -0.00014 -0.00015 -0.00042 -0.00010 36 3S -0.00175 -0.00117 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82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00061 82 4XZ 0.00000 0.00147 83 4YZ 0.00000 0.00000 0.00165 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.77231 4 2PY 0.68022 5 2PZ 0.53049 6 3S 0.45831 7 3PX 0.29064 8 3PY 0.19034 9 3PZ 0.09875 10 4XX 0.00991 11 4YY 0.00783 12 4ZZ 0.00369 13 4XY 0.01713 14 4XZ 0.01234 15 4YZ 0.02373 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.64426 19 2PY 0.62428 20 2PZ 0.77078 21 3S 0.44913 22 3PX 0.44241 23 3PY 0.11266 24 3PZ 0.16230 25 4XX -0.02643 26 4YY 0.01399 27 4ZZ 0.00873 28 4XY 0.00891 29 4XZ 0.00902 30 4YZ 0.02041 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.64426 34 2PY 0.62428 35 2PZ 0.77078 36 3S 0.44913 37 3PX 0.44241 38 3PY 0.11266 39 3PZ 0.16230 40 4XX -0.02643 41 4YY 0.01399 42 4ZZ 0.00873 43 4XY 0.00891 44 4XZ 0.00902 45 4YZ 0.02041 46 4 H 1S 0.53980 47 2S 0.32560 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53973 53 2S 0.30146 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 1.12819 57 2PY 0.81999 58 2PZ 0.96236 59 3S 1.00048 60 3PX 0.68455 61 3PY 0.40663 62 3PZ 0.56002 63 4XX -0.01391 64 4YY 0.01028 65 4ZZ -0.00009 66 4XY 0.00461 67 4XZ 0.00418 68 4YZ 0.01064 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 1.12819 72 2PY 0.81999 73 2PZ 0.96236 74 3S 1.00048 75 3PX 0.68455 76 3PY 0.40663 77 3PZ 0.56002 78 4XX -0.01391 79 4YY 0.01028 80 4ZZ -0.00009 81 4XY 0.00461 82 4XZ 0.00418 83 4YZ 0.01064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655241 -0.060709 -0.060709 0.352111 0.006379 0.006379 2 C -0.060709 4.824667 0.629332 0.007504 0.372550 -0.041803 3 C -0.060709 0.629332 4.824667 0.007504 -0.041803 0.372550 4 H 0.352111 0.007504 0.007504 0.673693 -0.000051 -0.000051 5 H 0.006379 0.372550 -0.041803 -0.000051 0.529488 0.000925 6 H 0.006379 -0.041803 0.372550 -0.000051 0.000925 0.529488 7 H 0.370653 0.004576 0.004576 -0.066963 -0.000197 -0.000197 8 O 0.264392 -0.046108 0.249809 -0.054171 0.002674 -0.034816 9 O 0.264392 0.249809 -0.046108 -0.054171 -0.034816 0.002674 7 8 9 1 C 0.370653 0.264392 0.264392 2 C 0.004576 -0.046108 0.249809 3 C 0.004576 0.249809 -0.046108 4 H -0.066963 -0.054171 -0.054171 5 H -0.000197 0.002674 -0.034816 6 H -0.000197 -0.034816 0.002674 7 H 0.593219 -0.032236 -0.032236 8 O -0.032236 8.165808 -0.042683 9 O -0.032236 -0.042683 8.165808 Mulliken charges: 1 1 C 0.201870 2 C 0.060182 3 C 0.060182 4 H 0.134596 5 H 0.164851 6 H 0.164851 7 H 0.158805 8 O -0.472669 9 O -0.472669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495271 2 C 0.225033 3 C 0.225033 8 O -0.472669 9 O -0.472669 Electronic spatial extent (au): = 296.4276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3273 Y= 0.6303 Z= 0.0000 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5126 YY= -23.0929 ZZ= -30.8556 XY= 0.5485 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6922 YY= 4.7275 ZZ= -3.0352 XY= 0.5485 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1370 YYY= -2.2886 ZZZ= 0.0000 XYY= 0.8288 XXY= -3.1824 XXZ= 0.0000 XZZ= 0.2668 YZZ= 6.3109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6413 YYYY= -161.3539 ZZZZ= -155.0462 XXXY= -7.3966 XXXZ= 0.0000 YYYX= -8.2518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0621 XXZZ= -32.4599 YYZZ= -46.5998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5236 N-N= 1.776632910748D+02 E-N=-9.803320629919D+02 KE= 2.647881663602D+02 Symmetry A' KE= 1.530460650374D+02 Symmetry A" KE= 1.117421013228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176771 29.026882 2 O -19.176768 29.027153 3 O -10.292845 15.888550 4 O -10.235173 15.873858 5 O -10.234272 15.887495 6 O -1.109323 2.289653 7 O -1.013663 2.786200 8 O -0.769455 1.767308 9 O -0.650078 1.926356 10 O -0.613100 1.765190 11 O -0.539374 1.341778 12 O -0.505193 1.277498 13 O -0.452066 1.631069 14 O -0.441404 1.749882 15 O -0.388703 2.034465 16 O -0.367193 2.411838 17 O -0.352461 1.370828 18 O -0.337676 2.362377 19 O -0.195946 1.975705 20 V 0.037931 1.654304 21 V 0.115634 1.811112 22 V 0.119235 1.063104 23 V 0.130591 1.301663 24 V 0.141113 1.852515 25 V 0.166527 1.457660 26 V 0.166781 1.208978 27 V 0.194676 2.514623 28 V 0.324161 1.770652 29 V 0.391456 2.409509 30 V 0.482871 1.804354 31 V 0.518171 2.100097 32 V 0.533249 2.399535 33 V 0.545180 2.660741 34 V 0.580418 1.856241 35 V 0.604314 2.568075 36 V 0.622945 2.167999 37 V 0.668666 2.012102 38 V 0.729441 2.130313 39 V 0.809637 2.683247 40 V 0.827822 2.796764 41 V 0.832645 2.634447 42 V 0.868436 2.432587 43 V 0.898885 2.691929 44 V 0.960017 3.300913 45 V 1.007039 2.498604 46 V 1.034351 2.498001 47 V 1.057429 3.079042 48 V 1.059674 2.787500 49 V 1.153753 2.738745 50 V 1.213444 2.661585 51 V 1.286897 3.091556 52 V 1.393848 2.491827 53 V 1.441270 2.704940 54 V 1.454569 2.736876 55 V 1.518235 2.852293 56 V 1.571230 2.712059 57 V 1.685369 2.815672 58 V 1.716474 2.747397 59 V 1.861041 3.318465 60 V 1.911234 3.618149 61 V 1.937290 3.621582 62 V 1.979357 3.840398 63 V 1.993170 3.555140 64 V 2.064255 3.604285 65 V 2.142267 3.557115 66 V 2.187336 3.889574 67 V 2.242722 3.531709 68 V 2.267587 3.591360 69 V 2.378017 3.637209 70 V 2.420371 3.728188 71 V 2.522530 3.775738 72 V 2.551419 4.350555 73 V 2.689589 4.423524 74 V 2.715591 4.283524 75 V 2.728500 4.876491 76 V 2.868703 4.609196 77 V 2.904485 4.699941 78 V 3.102641 4.777022 79 V 3.911205 10.626336 80 V 4.029328 11.035602 81 V 4.145981 10.298719 82 V 4.293932 10.139647 83 V 4.337270 10.004190 Total kinetic energy from orbitals= 2.647881663602D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|PK1615|08-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.1467702462,0., 0.1916373513|C,-0.9696644402,0.6650772028,0.0848661772|C,-0.9696644402 ,-0.6650772028,0.0848661772|H,1.5214860172,0.,1.230073432|H,-1.7637304 266,1.3943421572,0.1089341492|H,-1.7637304266,-1.3943421572,0.10893414 92|H,1.9748156631,0.,-0.522405486|O,0.3279144029,-1.150990853,-0.01802 348|O,0.3279144029,1.150990853,-0.01802348||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-267.1104782|RMSD=2.341e-009|RMSF=2.049e-005|Dipole=-0.23 70096,0.,0.1479615|Quadrupole=3.5492079,-2.256628,-1.2925799,0.,0.0266 077,0.|PG=CS [SG(C1H2),X(C2H2O2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:37:38 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1467702462,0.,0.1916373513 C,0,-0.9696644402,0.6650772028,0.0848661772 C,0,-0.9696644402,-0.6650772028,0.0848661772 H,0,1.5214860172,0.,1.230073432 H,0,-1.7637304266,1.3943421572,0.1089341492 H,0,-1.7637304266,-1.3943421572,0.1089341492 H,0,1.9748156631,0.,-0.522405486 O,0,0.3279144029,-1.150990853,-0.01802348 O,0,0.3279144029,1.150990853,-0.01802348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3302 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9302 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4348 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4348 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7781 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7781 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.414 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5511 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4709 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9252 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5511 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4709 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9252 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.05 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.05 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.4904 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.5421 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.2247 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.4904 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.5421 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.2247 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2024 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2024 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3964 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9148 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3964 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9148 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 1.146770 0.000000 0.191637 2 6 0 -0.969664 0.665077 0.084866 3 6 0 -0.969664 -0.665077 0.084866 4 1 0 1.521486 0.000000 1.230073 5 1 0 -1.763730 1.394342 0.108934 6 1 0 -1.763730 -1.394342 0.108934 7 1 0 1.974816 0.000000 -0.522405 8 8 0 0.327914 -1.150991 -0.018023 9 8 0 0.327914 1.150991 -0.018023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221041 0.000000 3 C 2.221041 1.330154 0.000000 4 H 1.103975 2.821287 2.821287 0.000000 5 H 3.228319 1.078400 2.207335 3.740828 0.000000 6 H 3.228319 2.207335 1.078400 3.740828 2.788684 7 H 1.093397 3.079135 3.079135 1.810163 4.039741 8 O 1.428027 2.234368 1.389392 2.075365 3.296940 9 O 1.428027 1.389392 2.234368 2.075365 2.109577 6 7 8 9 6 H 0.000000 7 H 4.039741 0.000000 8 O 2.109577 2.071585 0.000000 9 O 3.296940 2.071585 2.301982 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207133 -1.121799 0.000000 2 6 0 0.066599 0.979574 0.665077 3 6 0 0.066599 0.979574 -0.665077 4 1 0 -1.271939 -1.413259 0.000000 5 1 0 0.105373 1.773057 1.394342 6 1 0 0.105373 1.773057 -1.394342 7 1 0 0.439223 -2.003695 0.000000 8 8 0 0.066599 -0.322078 -1.150991 9 8 0 0.066599 -0.322078 1.150991 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9526872 8.5596956 4.5432804 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.391424321234 -2.119892932689 0.000000000000 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 -0.391424321234 -2.119892932689 0.000000000000 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 -0.391424321234 -2.119892932689 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.391424321234 -2.119892932689 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.125853516370 1.851125806780 1.256813770486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.125853516370 1.851125806780 1.256813770486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.125853516370 1.851125806780 1.256813770486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.125853516370 1.851125806780 1.256813770486 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.125853516370 1.851125806780 -1.256813770486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.125853516370 1.851125806780 -1.256813770486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.125853516370 1.851125806780 -1.256813770486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.125853516370 1.851125806780 -1.256813770486 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.403616816053 -2.670671816121 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.403616816053 -2.670671816121 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.199126981403 3.350592931955 2.634924812690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.199126981403 3.350592931955 2.634924812690 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.199126981403 3.350592931955 -2.634924812690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.199126981403 3.350592931955 -2.634924812690 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.830010322294 -3.786435450535 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.830010322294 -3.786435450535 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.125853516370 -0.608639417655 -2.175057493689 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.125853516370 -0.608639417655 -2.175057493689 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.125853516370 -0.608639417655 -2.175057493689 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.125853516370 -0.608639417655 -2.175057493689 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.125853516370 -0.608639417655 2.175057493689 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.125853516370 -0.608639417655 2.175057493689 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.125853516370 -0.608639417655 2.175057493689 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.125853516370 -0.608639417655 2.175057493689 0.8000000000D+00 0.1000000000D+01 There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6632910748 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\cyclopentadiene opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478166 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=9131845. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.79D-15 4.76D-09 XBig12= 4.56D+01 5.35D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.79D-15 4.76D-09 XBig12= 1.36D+01 1.01D+00. 21 vectors produced by pass 2 Test12= 5.79D-15 4.76D-09 XBig12= 1.79D-01 1.45D-01. 21 vectors produced by pass 3 Test12= 5.79D-15 4.76D-09 XBig12= 5.29D-04 4.44D-03. 21 vectors produced by pass 4 Test12= 5.79D-15 4.76D-09 XBig12= 1.19D-06 2.33D-04. 19 vectors produced by pass 5 Test12= 5.79D-15 4.76D-09 XBig12= 1.75D-09 1.20D-05. 4 vectors produced by pass 6 Test12= 5.79D-15 4.76D-09 XBig12= 1.81D-12 3.03D-07. 1 vectors produced by pass 7 Test12= 5.79D-15 4.76D-09 XBig12= 1.44D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 129 with 21 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10932 -1.01366 -0.76946 -0.65008 -0.61310 Alpha occ. eigenvalues -- -0.53937 -0.50519 -0.45207 -0.44140 -0.38870 Alpha occ. eigenvalues -- -0.36719 -0.35246 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11923 0.13059 0.14111 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19468 0.32416 0.39146 Alpha virt. eigenvalues -- 0.48287 0.51817 0.53325 0.54518 0.58042 Alpha virt. eigenvalues -- 0.60431 0.62295 0.66867 0.72944 0.80964 Alpha virt. eigenvalues -- 0.82782 0.83265 0.86844 0.89888 0.96002 Alpha virt. eigenvalues -- 1.00704 1.03435 1.05743 1.05967 1.15375 Alpha virt. eigenvalues -- 1.21344 1.28690 1.39385 1.44127 1.45457 Alpha virt. eigenvalues -- 1.51823 1.57123 1.68537 1.71647 1.86104 Alpha virt. eigenvalues -- 1.91123 1.93729 1.97936 1.99317 2.06425 Alpha virt. eigenvalues -- 2.14227 2.18734 2.24272 2.26759 2.37802 Alpha virt. eigenvalues -- 2.42037 2.52253 2.55142 2.68959 2.71559 Alpha virt. eigenvalues -- 2.72850 2.86870 2.90448 3.10264 3.91120 Alpha virt. eigenvalues -- 4.02933 4.14598 4.29393 4.33727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 0.00012 0.00026 0.00009 0.00000 4 2PY 0.00000 0.00026 0.00101 0.00015 0.00000 5 2PZ -0.00042 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 -0.00043 0.00038 -0.00011 0.00000 8 3PY 0.00000 -0.00072 -0.00063 0.00194 0.00000 9 3PZ 0.00119 0.00000 0.00000 0.00000 -0.00029 10 4XX 0.00000 0.00005 -0.00881 -0.00009 0.00000 11 4YY 0.00000 0.00016 -0.00871 0.00025 0.00000 12 4ZZ 0.00000 0.00038 -0.00873 0.00005 0.00000 13 4XY 0.00000 0.00006 0.00001 0.00012 0.00000 14 4XZ -0.00008 0.00000 0.00000 0.00000 -0.00003 15 4YZ -0.00018 0.00000 0.00000 0.00000 0.00007 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70181 0.70215 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX 0.00000 0.00001 0.00000 -0.00005 -0.00001 19 2PY 0.00030 -0.00020 -0.00006 -0.00078 -0.00077 20 2PZ -0.00008 0.00014 0.00015 0.00042 -0.00010 21 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01146 22 3PX -0.00001 -0.00005 -0.00012 0.00007 -0.00003 23 3PY -0.00162 0.00043 -0.00113 0.00018 -0.00014 24 3PZ 0.00015 -0.00050 -0.00080 -0.00011 0.00280 25 4XX -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 26 4YY -0.00012 0.00005 0.00018 -0.00651 -0.00617 27 4ZZ -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 28 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00002 30 4YZ 0.00004 -0.00010 0.00002 -0.00002 0.00004 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70181 -0.70215 32 2S 0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX 0.00000 0.00001 0.00000 -0.00005 0.00001 34 2PY -0.00030 -0.00020 -0.00006 -0.00078 0.00077 35 2PZ -0.00008 -0.00014 -0.00015 -0.00042 -0.00010 36 3S -0.00175 -0.00117 0.00055 -0.00468 0.01146 37 3PX 0.00001 -0.00005 -0.00012 0.00007 0.00003 38 3PY 0.00162 0.00043 -0.00113 0.00018 0.00014 39 3PZ 0.00015 0.00050 0.00080 0.00011 0.00280 40 4XX 0.00003 -0.00001 -0.00012 -0.00696 0.00680 41 4YY 0.00012 0.00005 0.00018 -0.00651 0.00617 42 4ZZ 0.00014 -0.00003 -0.00001 -0.00659 0.00628 43 4XY 0.00000 0.00001 0.00005 0.00000 -0.00001 44 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00002 45 4YZ 0.00004 0.00010 -0.00002 0.00002 0.00004 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00027 0.00011 0.00066 0.00115 0.00121 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00011 0.00066 0.00115 -0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00235 0.00036 0.00000 54 8 O 1S 0.70196 0.70197 -0.00007 0.00004 0.00005 55 2S 0.01818 0.01830 0.00000 0.00043 -0.00011 56 2PX -0.00009 -0.00011 0.00002 -0.00005 -0.00001 57 2PY 0.00023 0.00021 0.00010 -0.00003 0.00003 58 2PZ 0.00064 0.00061 0.00001 0.00007 0.00003 59 3S 0.00936 0.00889 0.00124 -0.00178 -0.00048 60 3PX -0.00007 0.00000 -0.00006 0.00031 0.00002 61 3PY 0.00027 0.00011 -0.00058 -0.00034 0.00074 62 3PZ 0.00024 0.00032 -0.00046 -0.00099 0.00019 63 4XX -0.00577 -0.00572 0.00009 0.00041 -0.00020 64 4YY -0.00580 -0.00577 -0.00022 -0.00020 0.00052 65 4ZZ -0.00580 -0.00584 -0.00054 0.00014 0.00013 66 4XY 0.00001 -0.00002 -0.00006 -0.00002 0.00000 67 4XZ 0.00001 0.00002 0.00013 0.00009 -0.00001 68 4YZ 0.00002 0.00000 0.00022 -0.00012 0.00028 69 9 O 1S -0.70196 0.70197 -0.00007 0.00004 -0.00005 70 2S -0.01818 0.01830 0.00000 0.00043 0.00011 71 2PX 0.00009 -0.00011 0.00002 -0.00005 0.00001 72 2PY -0.00023 0.00021 0.00010 -0.00003 -0.00003 73 2PZ 0.00064 -0.00061 -0.00001 -0.00007 0.00003 74 3S -0.00936 0.00889 0.00124 -0.00178 0.00048 75 3PX 0.00007 0.00000 -0.00006 0.00031 -0.00002 76 3PY -0.00027 0.00011 -0.00058 -0.00034 -0.00074 77 3PZ 0.00024 -0.00032 0.00046 0.00099 0.00019 78 4XX 0.00577 -0.00572 0.00009 0.00041 0.00020 79 4YY 0.00580 -0.00577 -0.00022 -0.00020 -0.00052 80 4ZZ 0.00580 -0.00584 -0.00054 0.00014 -0.00013 81 4XY -0.00001 -0.00002 -0.00006 -0.00002 0.00000 82 4XZ 0.00001 -0.00002 -0.00013 -0.00009 -0.00001 83 4YZ 0.00002 0.00000 -0.00022 0.00012 0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -1.10932 -1.01366 -0.76946 -0.65008 -0.61310 1 1 C 1S -0.08251 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15887 0.00000 -0.23777 0.26938 0.00000 3 2PX 0.02409 0.00000 -0.01256 -0.03043 0.00000 4 2PY 0.08272 0.00000 0.01153 -0.08372 0.00000 5 2PZ 0.00000 -0.12690 0.00000 0.00000 0.21806 6 3S 0.02885 0.00000 -0.16664 0.25465 0.00000 7 3PX -0.00718 0.00000 0.00268 -0.01880 0.00000 8 3PY -0.01093 0.00000 0.01366 -0.02881 0.00000 9 3PZ 0.00000 -0.00553 0.00000 0.00000 0.05635 10 4XX -0.00886 0.00000 0.00189 0.00470 0.00000 11 4YY 0.00639 0.00000 0.00783 -0.00161 0.00000 12 4ZZ 0.00720 0.00000 -0.00380 -0.01343 0.00000 13 4XY 0.00467 0.00000 0.00119 -0.00462 0.00000 14 4XZ 0.00000 -0.00758 0.00000 0.00000 0.00870 15 4YZ 0.00000 -0.02382 0.00000 0.00000 0.01744 16 2 C 1S -0.05891 0.04450 -0.13165 -0.06782 0.09895 17 2S 0.10885 -0.08522 0.26497 0.13717 -0.20542 18 2PX -0.00151 0.00097 0.00384 -0.00802 -0.00578 19 2PY -0.07587 0.07520 0.00308 0.11644 -0.00230 20 2PZ -0.00969 -0.04793 -0.08113 -0.16432 -0.14875 21 3S 0.03816 0.01286 0.17512 0.10884 -0.17891 22 3PX -0.00055 -0.00095 0.00028 -0.00344 -0.00152 23 3PY 0.00544 -0.03701 0.01212 0.03271 -0.02013 24 3PZ 0.00230 -0.02734 -0.00855 -0.02791 -0.03954 25 4XX -0.00935 0.00694 -0.01417 -0.00396 0.01098 26 4YY 0.01179 -0.01457 -0.00531 -0.01405 -0.00572 27 4ZZ -0.00128 0.00834 0.00771 0.00667 0.00350 28 4XY 0.00072 -0.00046 -0.00010 0.00154 0.00034 29 4XZ 0.00033 -0.00010 0.00046 0.00057 -0.00102 30 4YZ -0.00257 0.00751 0.00276 0.01216 -0.00189 31 3 C 1S -0.05891 -0.04450 -0.13165 -0.06782 -0.09895 32 2S 0.10885 0.08522 0.26497 0.13717 0.20542 33 2PX -0.00151 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4YY 0.00000 0.00000 0.00000 -0.00059 0.00151 80 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00421 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.82206 72 2PY 0.00000 0.54118 73 2PZ 0.00000 0.00000 0.66469 74 3S 0.00000 0.00000 0.00000 0.73082 75 3PX 0.29422 0.00000 0.00000 0.00000 0.42442 76 3PY 0.00000 0.14117 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.21208 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00757 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00110 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01156 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.14911 77 3PZ 0.00000 0.27081 78 4XX 0.00000 0.00000 0.00065 79 4YY 0.00000 0.00000 0.00003 0.00102 80 4ZZ 0.00000 0.00000 -0.00010 -0.00013 0.00295 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00061 82 4XZ 0.00000 0.00147 83 4YZ 0.00000 0.00000 0.00165 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.77231 4 2PY 0.68022 5 2PZ 0.53049 6 3S 0.45831 7 3PX 0.29064 8 3PY 0.19034 9 3PZ 0.09875 10 4XX 0.00991 11 4YY 0.00783 12 4ZZ 0.00369 13 4XY 0.01713 14 4XZ 0.01234 15 4YZ 0.02373 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.64426 19 2PY 0.62428 20 2PZ 0.77078 21 3S 0.44913 22 3PX 0.44241 23 3PY 0.11266 24 3PZ 0.16230 25 4XX -0.02643 26 4YY 0.01399 27 4ZZ 0.00873 28 4XY 0.00891 29 4XZ 0.00902 30 4YZ 0.02041 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.64426 34 2PY 0.62428 35 2PZ 0.77078 36 3S 0.44913 37 3PX 0.44241 38 3PY 0.11266 39 3PZ 0.16230 40 4XX -0.02643 41 4YY 0.01399 42 4ZZ 0.00873 43 4XY 0.00891 44 4XZ 0.00902 45 4YZ 0.02041 46 4 H 1S 0.53980 47 2S 0.32560 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53973 53 2S 0.30146 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 1.12819 57 2PY 0.81999 58 2PZ 0.96236 59 3S 1.00048 60 3PX 0.68455 61 3PY 0.40663 62 3PZ 0.56002 63 4XX -0.01391 64 4YY 0.01028 65 4ZZ -0.00009 66 4XY 0.00461 67 4XZ 0.00418 68 4YZ 0.01064 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 1.12819 72 2PY 0.81999 73 2PZ 0.96236 74 3S 1.00048 75 3PX 0.68455 76 3PY 0.40663 77 3PZ 0.56002 78 4XX -0.01391 79 4YY 0.01028 80 4ZZ -0.00009 81 4XY 0.00461 82 4XZ 0.00418 83 4YZ 0.01064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655241 -0.060709 -0.060709 0.352111 0.006379 0.006379 2 C -0.060709 4.824667 0.629332 0.007504 0.372550 -0.041803 3 C -0.060709 0.629332 4.824667 0.007504 -0.041803 0.372550 4 H 0.352111 0.007504 0.007504 0.673693 -0.000051 -0.000051 5 H 0.006379 0.372550 -0.041803 -0.000051 0.529488 0.000925 6 H 0.006379 -0.041803 0.372550 -0.000051 0.000925 0.529488 7 H 0.370653 0.004576 0.004576 -0.066963 -0.000197 -0.000197 8 O 0.264392 -0.046108 0.249809 -0.054171 0.002674 -0.034816 9 O 0.264392 0.249809 -0.046108 -0.054171 -0.034816 0.002674 7 8 9 1 C 0.370653 0.264392 0.264392 2 C 0.004576 -0.046108 0.249809 3 C 0.004576 0.249809 -0.046108 4 H -0.066963 -0.054171 -0.054171 5 H -0.000197 0.002674 -0.034816 6 H -0.000197 -0.034816 0.002674 7 H 0.593219 -0.032236 -0.032236 8 O -0.032236 8.165808 -0.042683 9 O -0.032236 -0.042683 8.165808 Mulliken charges: 1 1 C 0.201870 2 C 0.060182 3 C 0.060182 4 H 0.134596 5 H 0.164851 6 H 0.164851 7 H 0.158805 8 O -0.472669 9 O -0.472669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495271 2 C 0.225033 3 C 0.225033 8 O -0.472669 9 O -0.472669 APT charges: 1 1 C 0.769911 2 C 0.237552 3 C 0.237552 4 H -0.097138 5 H 0.082448 6 H 0.082448 7 H -0.045986 8 O -0.633393 9 O -0.633393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626786 2 C 0.320000 3 C 0.320000 8 O -0.633393 9 O -0.633393 Electronic spatial extent (au): = 296.4276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3273 Y= 0.6303 Z= 0.0000 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5126 YY= -23.0929 ZZ= -30.8556 XY= 0.5485 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6922 YY= 4.7275 ZZ= -3.0352 XY= 0.5485 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1370 YYY= -2.2886 ZZZ= 0.0000 XYY= 0.8288 XXY= -3.1824 XXZ= 0.0000 XZZ= 0.2668 YZZ= 6.3109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6413 YYYY= -161.3539 ZZZZ= -155.0462 XXXY= -7.3966 XXXZ= 0.0000 YYYX= -8.2518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0621 XXZZ= -32.4599 YYZZ= -46.5998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5236 N-N= 1.776632910748D+02 E-N=-9.803320629876D+02 KE= 2.647881663443D+02 Symmetry A' KE= 1.530460650242D+02 Symmetry A" KE= 1.117421013202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176771 29.026882 2 O -19.176768 29.027153 3 O -10.292845 15.888550 4 O -10.235173 15.873858 5 O -10.234272 15.887495 6 O -1.109323 2.289653 7 O -1.013663 2.786200 8 O -0.769455 1.767308 9 O -0.650078 1.926356 10 O -0.613100 1.765190 11 O -0.539374 1.341778 12 O -0.505193 1.277498 13 O -0.452066 1.631069 14 O -0.441404 1.749882 15 O -0.388703 2.034465 16 O -0.367193 2.411838 17 O -0.352461 1.370828 18 O -0.337676 2.362377 19 O -0.195946 1.975705 20 V 0.037931 1.654304 21 V 0.115634 1.811112 22 V 0.119235 1.063104 23 V 0.130591 1.301663 24 V 0.141113 1.852515 25 V 0.166527 1.457660 26 V 0.166781 1.208978 27 V 0.194676 2.514623 28 V 0.324161 1.770652 29 V 0.391456 2.409509 30 V 0.482871 1.804354 31 V 0.518171 2.100097 32 V 0.533249 2.399535 33 V 0.545180 2.660741 34 V 0.580418 1.856241 35 V 0.604314 2.568075 36 V 0.622945 2.167999 37 V 0.668666 2.012102 38 V 0.729441 2.130313 39 V 0.809637 2.683247 40 V 0.827822 2.796764 41 V 0.832645 2.634447 42 V 0.868436 2.432587 43 V 0.898885 2.691929 44 V 0.960017 3.300913 45 V 1.007039 2.498604 46 V 1.034351 2.498001 47 V 1.057429 3.079042 48 V 1.059674 2.787500 49 V 1.153753 2.738745 50 V 1.213444 2.661585 51 V 1.286897 3.091556 52 V 1.393848 2.491827 53 V 1.441270 2.704940 54 V 1.454569 2.736876 55 V 1.518235 2.852293 56 V 1.571230 2.712059 57 V 1.685369 2.815672 58 V 1.716474 2.747397 59 V 1.861041 3.318465 60 V 1.911234 3.618149 61 V 1.937290 3.621582 62 V 1.979357 3.840398 63 V 1.993170 3.555140 64 V 2.064255 3.604285 65 V 2.142267 3.557115 66 V 2.187336 3.889574 67 V 2.242722 3.531709 68 V 2.267587 3.591360 69 V 2.378017 3.637209 70 V 2.420371 3.728188 71 V 2.522530 3.775738 72 V 2.551419 4.350555 73 V 2.689589 4.423524 74 V 2.715591 4.283524 75 V 2.728500 4.876491 76 V 2.868703 4.609196 77 V 2.904485 4.699941 78 V 3.102641 4.777022 79 V 3.911205 10.626336 80 V 4.029328 11.035602 81 V 4.145981 10.298719 82 V 4.293932 10.139647 83 V 4.337270 10.004190 Total kinetic energy from orbitals= 2.647881663443D+02 Exact polarizability: 22.287 1.867 39.935 0.000 0.000 37.497 Approx polarizability: 30.674 1.633 51.723 0.000 0.000 68.282 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9471 -3.1922 -0.0007 0.0002 0.0004 6.7100 Low frequencies --- 153.0694 509.6944 715.4935 Diagonal vibrational polarizability: 16.3755705 5.0769632 3.8902640 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 -- 153.0694 509.6944 715.4935 Red. masses -- 2.6192 4.5506 1.4473 Frc consts -- 0.0362 0.6965 0.4365 IR Inten -- 11.3051 0.1346 44.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 2 6 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 -0.03 0.00 3 6 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 -0.03 0.00 4 1 0.31 -0.58 0.00 0.00 0.00 -0.13 0.00 0.07 0.00 5 1 0.21 0.01 0.00 0.58 -0.03 -0.01 -0.69 0.05 -0.05 6 1 0.21 0.01 0.00 -0.58 0.03 -0.01 -0.69 0.05 0.05 7 1 0.56 0.20 0.00 0.00 0.00 0.03 -0.01 0.04 0.00 8 8 -0.18 0.03 -0.02 0.18 -0.03 0.03 -0.02 0.00 -0.09 9 8 -0.18 0.03 0.02 -0.18 0.03 0.03 -0.02 0.00 0.09 4 5 6 A' A" A" Frequencies -- 724.5834 780.2518 885.4142 Red. masses -- 3.6225 1.2721 8.1839 Frc consts -- 1.1206 0.4563 3.7801 IR Inten -- 13.1558 0.2048 15.8294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 2 6 0.08 0.10 -0.01 -0.11 0.01 0.01 0.02 0.19 0.33 3 6 0.08 0.10 0.01 0.11 -0.01 0.01 -0.02 -0.19 0.33 4 1 -0.03 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 5 1 -0.54 -0.08 0.21 0.70 -0.01 -0.01 -0.14 0.22 0.34 6 1 -0.54 -0.08 -0.21 -0.70 0.01 -0.01 0.14 -0.22 0.34 7 1 0.03 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.24 8 8 0.00 -0.01 0.26 0.00 -0.01 0.00 -0.03 -0.28 -0.17 9 8 0.00 -0.01 -0.26 0.00 0.01 0.00 0.03 0.28 -0.17 7 8 9 A" A" A' Frequencies -- 943.8243 1008.8960 1023.7966 Red. masses -- 3.4721 4.6189 5.3979 Frc consts -- 1.8223 2.7700 3.3335 IR Inten -- 90.7766 15.9618 15.9573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.00 0.00 0.14 0.16 0.43 0.00 2 6 0.01 -0.05 0.03 0.04 0.32 0.03 0.00 -0.22 0.00 3 6 -0.01 0.05 0.03 -0.04 -0.32 0.03 0.00 -0.22 0.00 4 1 0.00 0.00 0.18 0.00 0.00 -0.38 0.13 0.48 0.00 5 1 0.07 -0.33 0.32 0.06 0.49 -0.16 -0.04 -0.32 0.08 6 1 -0.07 0.33 0.32 -0.06 -0.49 -0.16 -0.04 -0.32 -0.08 7 1 0.00 0.00 0.58 0.00 0.00 -0.11 0.09 0.38 0.00 8 8 0.04 0.01 -0.19 0.02 0.19 -0.05 -0.07 -0.01 0.17 9 8 -0.04 -0.01 -0.19 -0.02 -0.19 -0.05 -0.07 -0.01 -0.17 10 11 12 A' A' A' Frequencies -- 1120.9630 1167.1487 1205.4656 Red. masses -- 1.7696 1.5623 2.3214 Frc consts -- 1.3101 1.2539 1.9875 IR Inten -- 34.1426 14.4960 171.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.00 0.15 -0.10 0.00 0.04 0.12 0.00 2 6 0.00 0.11 0.06 0.01 -0.02 -0.03 0.00 0.11 -0.02 3 6 0.00 0.11 -0.06 0.01 -0.02 0.03 0.00 0.11 0.02 4 1 0.02 0.32 0.00 -0.03 0.58 0.00 0.05 0.04 0.00 5 1 0.00 -0.31 0.54 -0.02 0.14 -0.20 0.01 0.50 -0.43 6 1 0.00 -0.31 -0.54 -0.02 0.14 0.20 0.01 0.50 0.43 7 1 -0.18 -0.18 0.00 -0.43 -0.55 0.00 0.03 0.10 0.00 8 8 -0.03 -0.08 -0.04 -0.05 0.04 0.03 -0.02 -0.17 0.02 9 8 -0.03 -0.08 0.04 -0.05 0.04 -0.03 -0.02 -0.17 -0.02 13 14 15 A" A" A" Frequencies -- 1220.7846 1315.6307 1466.7378 Red. masses -- 1.0790 1.2805 1.3626 Frc consts -- 0.9474 1.3059 1.7272 IR Inten -- 0.7481 2.4788 8.3043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 2 6 0.00 -0.03 0.00 0.00 -0.08 0.06 0.00 0.06 -0.04 3 6 0.00 0.03 0.00 0.00 0.08 0.06 0.00 -0.06 -0.04 4 1 0.00 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 5 1 0.00 0.06 -0.10 0.00 0.40 -0.46 0.00 -0.12 0.17 6 1 0.00 -0.06 -0.10 0.00 -0.40 -0.46 0.00 0.12 0.17 7 1 0.00 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 8 8 -0.03 0.01 0.02 0.02 0.02 -0.04 0.01 0.05 0.02 9 8 0.03 -0.01 0.02 -0.02 -0.02 -0.04 -0.01 -0.05 0.02 16 17 18 A' A' A' Frequencies -- 1567.1454 1702.5236 2973.5181 Red. masses -- 1.1057 5.8147 1.0724 Frc consts -- 1.5999 9.9304 5.5868 IR Inten -- 7.2668 29.6396 125.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 0.00 -0.03 0.00 -0.07 -0.03 0.00 2 6 0.00 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 4 1 -0.20 0.68 0.00 -0.01 -0.04 0.00 0.95 0.24 0.00 5 1 0.00 0.01 0.00 0.00 0.53 -0.04 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.53 0.04 0.00 0.00 0.00 7 1 0.59 0.39 0.00 -0.04 -0.06 0.00 -0.12 0.13 0.00 8 8 0.00 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 9 8 0.00 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 3115.1969 3300.8091 3326.1660 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2761 6.9876 7.2548 IR Inten -- 50.1820 1.4497 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 3 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 4 1 0.13 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 -0.01 0.00 0.03 0.52 0.48 0.03 0.51 0.48 6 1 0.00 -0.01 0.00 -0.03 -0.52 0.48 0.03 0.51 -0.48 7 1 0.60 -0.78 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.58654 210.84175 397.23307 X 0.00000 0.09566 0.99541 Y 0.00000 0.99541 -0.09566 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42966 0.41080 0.21804 Rotational constants (GHZ): 8.95269 8.55970 4.54328 Zero-point vibrational energy 180798.3 (Joules/Mol) 43.21183 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.23 733.34 1029.43 1042.51 1122.61 (Kelvin) 1273.91 1357.95 1451.57 1473.01 1612.81 1679.26 1734.39 1756.43 1892.90 2110.31 2254.77 2449.55 4278.22 4482.07 4749.12 4785.61 Zero-point correction= 0.068862 (Hartree/Particle) Thermal correction to Energy= 0.073112 Thermal correction to Enthalpy= 0.074056 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.878 14.242 67.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.101 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571264D-19 -19.243163 -44.309020 Total V=0 0.269953D+13 12.431289 28.624100 Vib (Bot) 0.511227D-31 -31.291386 -72.051080 Vib (Bot) 1 0.132350D+01 0.121725 0.280281 Vib (Bot) 2 0.319670D+00 -0.495299 -1.140468 Vib (V=0) 0.241582D+01 0.383065 0.882040 Vib (V=0) 1 0.191480D+01 0.282123 0.649613 Vib (V=0) 2 0.109345D+01 0.038801 0.089342 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465134D+05 4.667578 10.747496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021383 0.000000000 0.000026360 2 6 -0.000021591 -0.000042418 0.000001817 3 6 -0.000021591 0.000042418 0.000001817 4 1 0.000023297 0.000000000 -0.000025896 5 1 0.000005695 0.000005314 -0.000001736 6 1 0.000005695 -0.000005314 -0.000001736 7 1 -0.000016902 0.000000000 0.000019390 8 8 0.000023390 0.000034286 -0.000010008 9 8 0.000023390 -0.000034286 -0.000010008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042418 RMS 0.000020492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039355 RMS 0.000014328 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 --- 0.00282 0.01130 0.02189 0.03492 0.08368 Eigenvalues --- 0.09253 0.10351 0.10678 0.11506 0.12081 Eigenvalues --- 0.20763 0.26505 0.26673 0.29221 0.32171 Eigenvalues --- 0.34976 0.37899 0.38481 0.38962 0.42465 Eigenvalues --- 0.58824 Angle between quadratic step and forces= 74.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032908 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08621 -0.00002 0.00000 -0.00005 -0.00005 2.08616 R2 2.06622 -0.00003 0.00000 -0.00003 -0.00003 2.06619 R3 2.69858 -0.00003 0.00000 -0.00009 -0.00009 2.69849 R4 2.69858 -0.00003 0.00000 -0.00009 -0.00009 2.69849 R5 2.51363 -0.00004 0.00000 -0.00008 -0.00008 2.51355 R6 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03788 R7 2.62557 0.00001 0.00000 0.00004 0.00004 2.62560 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03788 R9 2.62557 0.00001 0.00000 0.00004 0.00004 2.62560 A1 1.93610 -0.00002 0.00000 -0.00025 -0.00025 1.93584 A2 1.91000 0.00002 0.00000 0.00019 0.00019 1.91019 A3 1.91000 0.00002 0.00000 0.00019 0.00019 1.91019 A4 1.91599 0.00000 0.00000 -0.00005 -0.00005 1.91594 A5 1.91599 0.00000 0.00000 -0.00005 -0.00005 1.91594 A6 1.87473 -0.00002 0.00000 -0.00002 -0.00002 1.87471 A7 2.31345 0.00001 0.00000 0.00013 0.00013 2.31358 A8 1.92808 -0.00001 0.00000 -0.00003 -0.00003 1.92805 A9 2.04073 0.00000 0.00000 -0.00010 -0.00010 2.04063 A10 2.31345 0.00001 0.00000 0.00013 0.00013 2.31358 A11 1.92808 -0.00001 0.00000 -0.00003 -0.00003 1.92805 A12 2.04073 0.00000 0.00000 -0.00010 -0.00010 2.04063 A13 1.81602 0.00002 0.00000 0.00015 0.00015 1.81617 A14 1.81602 0.00002 0.00000 0.00015 0.00015 1.81617 D1 1.75389 0.00001 0.00000 0.00091 0.00091 1.75480 D2 -2.40056 0.00000 0.00000 0.00068 0.00068 -2.39988 D3 -0.31808 -0.00001 0.00000 0.00059 0.00059 -0.31749 D4 -1.75389 -0.00001 0.00000 -0.00091 -0.00091 -1.75480 D5 2.40056 0.00000 0.00000 -0.00068 -0.00068 2.39988 D6 0.31808 0.00001 0.00000 -0.00059 -0.00059 0.31749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09277 -0.00001 0.00000 0.00002 0.00002 3.09278 D9 -3.09277 0.00001 0.00000 -0.00002 -0.00002 -3.09278 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19891 -0.00001 0.00000 0.00036 0.00036 -0.19855 D12 2.98303 0.00000 0.00000 0.00034 0.00034 2.98336 D13 0.19891 0.00001 0.00000 -0.00036 -0.00036 0.19855 D14 -2.98303 0.00000 0.00000 -0.00034 -0.00034 -2.98336 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.397528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3302 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9302 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4348 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4348 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7781 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7781 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.414 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5511 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4709 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9252 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5511 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4709 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9252 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.05 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.05 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.4904 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.5421 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.2247 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.4904 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.5421 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.2247 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2024 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2024 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3964 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9148 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3964 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C3H4O2|PK1615|08-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.1467702462,0.,0.1916373513|C,- 0.9696644402,0.6650772028,0.0848661772|C,-0.9696644402,-0.6650772028,0 .0848661772|H,1.5214860172,0.,1.230073432|H,-1.7637304266,1.3943421572 ,0.1089341492|H,-1.7637304266,-1.3943421572,0.1089341492|H,1.974815663 1,0.,-0.522405486|O,0.3279144029,-1.150990853,-0.01802348|O,0.32791440 29,1.150990853,-0.01802348||Version=EM64W-G09RevD.01|State=1-A'|HF=-26 7.1104782|RMSD=3.369e-010|RMSF=2.049e-005|ZeroPoint=0.0688624|Thermal= 0.0731119|Dipole=-0.2370096,0.,0.1479615|DipoleDeriv=1.0365128,0.,0.14 89129,0.,0.5341906,0.,0.2192868,0.,0.73903,0.5653765,0.3497689,-0.0458 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028,-0.00356916,-0.00070772,0.01485520,-0.05048675,0.07812998||0.00002 138,0.,-0.00002636,0.00002159,0.00004242,-0.00000182,0.00002159,-0.000 04242,-0.00000182,-0.00002330,0.,0.00002590,-0.00000569,-0.00000531,0. 00000174,-0.00000569,0.00000531,0.00000174,0.00001690,0.,-0.00001939,- 0.00002339,-0.00003429,0.00001001,-0.00002339,0.00003429,0.00001001||| @ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:39:22 2018.