Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7528. 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 20-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd. 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 -1.00533 0.67299 -0.00009 O 0.30791 1.16652 0.00002 C 1.18326 -0.0003 0.00002 C -1.00572 -0.67249 0.00004 H -1.7381 1.45049 0.00015 H 1.76108 -0.00031 -0.93305 H 1.76087 -0.00052 0.93327 H -1.73875 -1.44975 0.00015 O 0.3073 -1.16666 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 estimate D2E/DX2 ! ! R2 R(1,4) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.4587 estimate D2E/DX2 ! ! R5 R(3,6) 1.0975 estimate D2E/DX2 ! ! R6 R(3,7) 1.0975 estimate D2E/DX2 ! ! R7 R(3,9) 1.4587 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6139 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.7064 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.6797 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.2799 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.4183 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.4199 estimate D2E/DX2 ! ! A7 A(2,3,9) 106.2156 estimate D2E/DX2 ! ! A8 A(6,3,7) 116.477 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4285 estimate D2E/DX2 ! ! A10 A(7,3,9) 108.4167 estimate D2E/DX2 ! ! A11 A(1,4,8) 136.6943 estimate D2E/DX2 ! ! A12 A(1,4,9) 110.6079 estimate D2E/DX2 ! ! A13 A(8,4,9) 112.6977 estimate D2E/DX2 ! ! A14 A(3,9,4) 106.2827 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0083 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 179.9858 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 179.9904 estimate D2E/DX2 ! ! D4 D(2,1,4,9) -0.0124 estimate D2E/DX2 ! ! D5 D(5,1,4,8) 0.0205 estimate D2E/DX2 ! ! D6 D(5,1,4,9) -179.9823 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 116.348 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -116.3374 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -0.0012 estimate D2E/DX2 ! ! D10 D(2,3,9,4) -0.0058 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -116.3481 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 116.3326 estimate D2E/DX2 ! ! D13 D(1,4,9,3) 0.0112 estimate D2E/DX2 ! ! D14 D(8,4,9,3) -179.9909 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 -1.005326 0.672985 -0.000086 2 8 0 0.307910 1.166523 0.000016 3 6 0 1.183256 -0.000303 0.000018 4 6 0 -1.005719 -0.672485 0.000036 5 1 0 -1.738101 1.450491 0.000147 6 1 0 1.761080 -0.000311 -0.933051 7 1 0 1.760865 -0.000522 0.933270 8 1 0 -1.738746 -1.449745 0.000148 9 8 0 0.307295 -1.166660 -0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402914 0.000000 3 C 2.289805 1.458668 0.000000 4 C 1.345470 2.259994 2.289856 0.000000 5 H 1.068398 2.065623 3.261768 2.245754 0.000000 6 H 2.996123 2.084183 1.097496 2.996272 3.901276 7 H 2.996094 2.084235 1.097539 2.996072 3.901143 8 H 2.245860 3.321695 3.261745 1.068392 2.900236 9 O 2.259926 2.333183 1.458663 1.402931 3.321615 6 7 8 9 6 H 0.000000 7 H 1.866321 0.000000 8 H 3.901346 3.901056 0.000000 9 O 2.084308 2.084189 2.065532 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005328 0.672982 -0.000086 2 8 0 0.307907 1.166524 0.000016 3 6 0 1.183256 -0.000300 0.000018 4 6 0 -1.005717 -0.672488 0.000036 5 1 0 -1.738105 1.450487 0.000147 6 1 0 1.761080 -0.000306 -0.933051 7 1 0 1.760865 -0.000517 0.933270 8 1 0 -1.738742 -1.449749 0.000148 9 8 0 0.307298 -1.166659 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848178 8.3683599 4.3918381 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.899794245446 1.271752562808 -0.000162218070 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.899794245446 1.271752562808 -0.000162218070 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.899794245446 1.271752562808 -0.000162218070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.899794245446 1.271752562808 -0.000162218070 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.581859771989 2.204410526288 0.000030533996 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 O2 Shell 6 SP 3 bf 17 - 20 0.581859771989 2.204410526288 0.000030533996 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 O2 Shell 7 SP 1 bf 21 - 24 0.581859771989 2.204410526288 0.000030533996 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.581859771989 2.204410526288 0.000030533996 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.236029587623 -0.000566854256 0.000034313448 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.236029587623 -0.000566854256 0.000034313448 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.236029587623 -0.000566854256 0.000034313448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.236029587623 -0.000566854256 0.000034313448 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.900530445689 -1.270817259085 0.000068328519 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.900530445689 -1.270817259085 0.000068328519 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.900530445689 -1.270817259085 0.000068328519 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.900530445689 -1.270817259085 0.000068328519 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.284542046733 2.741022450050 0.000278088119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.284542046733 2.741022450050 0.000278088119 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.327958700667 -0.000579196847 -1.763210559637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.327958700667 -0.000579196847 -1.763210559637 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.327552410561 -0.000977930094 1.763625006416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.327552410561 -0.000977930094 1.763625006416 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.285746990611 -2.739629313766 0.000279977845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.285746990611 -2.739629313766 0.000279977845 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.580708796410 -2.204666364556 -0.000107416012 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 0.580708796410 -2.204666364556 -0.000107416012 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 0.580708796410 -2.204666364556 -0.000107416012 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.580708796410 -2.204666364556 -0.000107416012 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3541639488 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106636642 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17361 -19.17360 -10.29570 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09074 -1.00140 -0.76510 -0.64610 -0.61214 Alpha occ. eigenvalues -- -0.53389 -0.50154 -0.44685 -0.43642 -0.38901 Alpha occ. eigenvalues -- -0.35565 -0.34933 -0.34076 -0.19198 Alpha virt. eigenvalues -- 0.03769 0.10295 0.11416 0.12117 0.14661 Alpha virt. eigenvalues -- 0.15792 0.16654 0.17931 0.32459 0.38305 Alpha virt. eigenvalues -- 0.48023 0.51548 0.52296 0.53606 0.58377 Alpha virt. eigenvalues -- 0.59642 0.62277 0.68278 0.73448 0.81357 Alpha virt. eigenvalues -- 0.82004 0.83615 0.87412 0.89749 0.96952 Alpha virt. eigenvalues -- 0.98994 1.02684 1.05114 1.06928 1.14509 Alpha virt. eigenvalues -- 1.20201 1.36137 1.39301 1.41130 1.45093 Alpha virt. eigenvalues -- 1.53330 1.57863 1.67359 1.71423 1.86904 Alpha virt. eigenvalues -- 1.90638 1.90918 1.93914 1.99393 2.03635 Alpha virt. eigenvalues -- 2.17800 2.17845 2.18716 2.21492 2.34546 Alpha virt. eigenvalues -- 2.38420 2.52193 2.52887 2.67729 2.70607 Alpha virt. eigenvalues -- 2.73201 2.82456 2.87574 3.08714 3.91604 Alpha virt. eigenvalues -- 3.97623 4.13497 4.29651 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17361 -19.17360 -10.29570 -10.23692 -10.23612 1 1 C 1S 0.00000 -0.00001 -0.00011 0.70277 -0.70121 2 2S 0.00024 0.00009 -0.00035 0.03416 -0.03478 3 2PX 0.00035 -0.00001 0.00001 0.00071 -0.00073 4 2PY 0.00015 0.00006 0.00016 0.00044 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00210 0.00002 0.00043 -0.00469 0.01161 7 3PX -0.00146 0.00053 0.00102 -0.00015 0.00023 8 3PY -0.00044 -0.00034 -0.00080 -0.00023 -0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 -0.00003 0.00014 -0.00654 0.00618 11 4YY 0.00010 -0.00010 -0.00002 -0.00659 0.00615 12 4ZZ 0.00003 -0.00003 -0.00014 -0.00695 0.00675 13 4XY 0.00011 0.00006 -0.00002 -0.00001 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.98088 0.15302 -0.00008 0.00004 0.00006 17 2S 0.02548 0.00403 -0.00008 0.00039 -0.00004 18 2PX -0.00027 -0.00003 -0.00009 0.00004 -0.00001 19 2PY -0.00087 -0.00012 -0.00001 -0.00007 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01258 0.00179 0.00170 -0.00156 -0.00090 22 3PX -0.00028 0.00005 0.00059 0.00022 -0.00069 23 3PY -0.00037 -0.00014 0.00023 0.00092 -0.00005 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00807 -0.00126 -0.00027 -0.00021 0.00054 26 4YY -0.00809 -0.00130 -0.00055 0.00013 0.00016 27 4ZZ -0.00800 -0.00122 0.00004 0.00039 -0.00016 28 4XY 0.00001 -0.00001 0.00025 -0.00010 0.00027 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 32 2S 0.00016 0.00022 0.04847 -0.00051 0.00000 33 2PX -0.00015 -0.00021 -0.00091 -0.00014 0.00000 34 2PY 0.00032 -0.00024 0.00000 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00163 -0.00223 -0.01380 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0.01077 11 4YY 0.01117 12 4ZZ -0.02645 13 4XY 0.01998 14 4XZ 0.00855 15 4YZ 0.00867 16 2 O 1S 1.99242 17 2S 0.90339 18 2PX 0.80775 19 2PY 0.95081 20 2PZ 1.13705 21 3S 1.00785 22 3PX 0.40740 23 3PY 0.56888 24 3PZ 0.70008 25 4XX 0.01066 26 4YY -0.00018 27 4ZZ -0.01525 28 4XY 0.01066 29 4XZ 0.00434 30 4YZ 0.00338 31 3 C 1S 1.99198 32 2S 0.71443 33 2PX 0.65000 34 2PY 0.51488 35 2PZ 0.79110 36 3S 0.47682 37 3PX 0.17826 38 3PY 0.10647 39 3PZ 0.30079 40 4XX 0.00115 41 4YY 0.00067 42 4ZZ 0.01118 43 4XY 0.02357 44 4XZ 0.02150 45 4YZ 0.00914 46 4 C 1S 1.99165 47 2S 0.70982 48 2PX 0.61225 49 2PY 0.76884 50 2PZ 0.64386 51 3S 0.45723 52 3PX 0.11471 53 3PY 0.15772 54 3PZ 0.44778 55 4XX 0.01077 56 4YY 0.01116 57 4ZZ -0.02645 58 4XY 0.01999 59 4XZ 0.00854 60 4YZ 0.00868 61 5 H 1S 0.53010 62 2S 0.30451 63 6 H 1S 0.53836 64 2S 0.30524 65 7 H 1S 0.53835 66 2S 0.30527 67 8 H 1S 0.53010 68 2S 0.30451 69 9 O 1S 1.99242 70 2S 0.90339 71 2PX 0.80769 72 2PY 0.95087 73 2PZ 1.13705 74 3S 1.00784 75 3PX 0.40734 76 3PY 0.56895 77 3PZ 0.70009 78 4XX 0.01066 79 4YY -0.00019 80 4ZZ -0.01525 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821825 0.246129 -0.055745 0.621759 0.373803 0.005018 2 O 0.246129 8.187910 0.253367 -0.041502 -0.037302 -0.041518 3 C -0.055745 0.253367 4.663747 -0.055749 0.006294 0.360186 4 C 0.621759 -0.041502 -0.055749 4.821798 -0.039742 0.005025 5 H 0.373803 -0.037302 0.006294 -0.039742 0.528712 -0.000177 6 H 0.005018 -0.041518 0.360186 0.005025 -0.000177 0.617856 7 H 0.005028 -0.041524 0.360185 0.005022 -0.000176 -0.061099 8 H -0.039737 0.002622 0.006294 0.373806 0.000581 -0.000176 9 O -0.041515 -0.038949 0.253389 0.246125 0.002622 -0.041511 7 8 9 1 C 0.005028 -0.039737 -0.041515 2 O -0.041524 0.002622 -0.038949 3 C 0.360185 0.006294 0.253389 4 C 0.005022 0.373806 0.246125 5 H -0.000176 0.000581 0.002622 6 H -0.061099 -0.000176 -0.041511 7 H 0.617893 -0.000176 -0.041528 8 H -0.000176 0.528700 -0.037305 9 O -0.041528 -0.037305 8.187909 Mulliken charges: 1 1 C 0.063434 2 O -0.489232 3 C 0.208033 4 C 0.063458 5 H 0.165384 6 H 0.156394 7 H 0.156375 8 H 0.165392 9 O -0.489238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228818 2 O -0.489232 3 C 0.520802 4 C 0.228850 9 O -0.489238 Electronic spatial extent (au): = 302.7933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4476 Y= 0.0000 Z= 0.0003 Tot= 0.4476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0992 YY= -30.8888 ZZ= -29.3187 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6697 YY= -3.1199 ZZ= -1.5498 XY= -0.0016 XZ= -0.0007 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4916 YYY= 0.0041 ZZZ= 0.0003 XYY= -6.8267 XXY= -0.0041 XXZ= 0.0005 XZZ= 3.9304 YZZ= -0.0009 YYZ= 0.0008 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4002 YYYY= -158.7091 ZZZZ= -33.6631 XXXY= 0.0057 XXXZ= -0.0043 YYYX= -0.0036 YYYZ= 0.0002 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -47.7121 XXZZ= -36.4962 YYZZ= -32.9681 XXYZ= 0.0000 YYXZ= -0.0014 ZZXY= 0.0005 N-N= 1.753541639488D+02 E-N=-9.757112955152D+02 KE= 2.646220408428D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173609 29.027870 2 O -19.173600 29.027847 3 O -10.295700 15.889687 4 O -10.236921 15.875315 5 O -10.236118 15.888012 6 O -1.090738 2.291553 7 O -1.001399 2.777703 8 O -0.765101 1.739606 9 O -0.646100 1.928468 10 O -0.612139 1.724705 11 O -0.533892 1.301860 12 O -0.501536 1.205843 13 O -0.446851 1.660493 14 O -0.436420 1.807050 15 O -0.389012 2.025646 16 O -0.355654 1.398032 17 O -0.349328 2.521873 18 O -0.340763 2.228502 19 O -0.191985 1.990955 20 V 0.037686 1.664286 21 V 0.102947 1.948555 22 V 0.114160 1.029206 23 V 0.121169 1.629441 24 V 0.146612 1.774578 25 V 0.157920 1.347046 26 V 0.166536 1.065669 27 V 0.179310 2.418949 28 V 0.324588 1.871625 29 V 0.383046 2.390228 30 V 0.480229 1.824611 31 V 0.515482 2.420204 32 V 0.522962 1.950833 33 V 0.536061 2.561773 34 V 0.583772 1.890215 35 V 0.596419 2.522394 36 V 0.622774 2.149604 37 V 0.682782 2.093240 38 V 0.734478 2.126253 39 V 0.813566 2.615985 40 V 0.820042 2.622353 41 V 0.836150 2.754773 42 V 0.874123 2.484867 43 V 0.897493 2.613299 44 V 0.969523 3.534495 45 V 0.989936 2.258847 46 V 1.026840 2.789261 47 V 1.051136 2.595230 48 V 1.069285 3.152076 49 V 1.145085 2.829880 50 V 1.202010 2.595706 51 V 1.361373 3.180782 52 V 1.393014 2.542764 53 V 1.411303 2.499980 54 V 1.450931 2.692081 55 V 1.533298 2.854812 56 V 1.578629 2.692730 57 V 1.673587 2.901712 58 V 1.714232 2.723445 59 V 1.869039 3.334803 60 V 1.906382 3.536335 61 V 1.909178 3.936677 62 V 1.939145 3.435617 63 V 1.993926 3.354802 64 V 2.036354 3.788247 65 V 2.178003 3.729050 66 V 2.178452 3.845106 67 V 2.187165 3.416222 68 V 2.214921 3.410321 69 V 2.345457 3.592778 70 V 2.384200 3.668627 71 V 2.521930 3.762726 72 V 2.528867 4.279459 73 V 2.677291 4.351469 74 V 2.706067 4.250490 75 V 2.732013 4.860237 76 V 2.824564 4.584490 77 V 2.875740 4.580680 78 V 3.087144 4.786466 79 V 3.916043 10.587136 80 V 3.976228 10.872786 81 V 4.134968 10.245747 82 V 4.296515 10.179892 83 V 4.349721 9.998731 Total kinetic energy from orbitals= 2.646220408428D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019642762 -0.017642639 0.000028062 2 8 0.002172533 -0.012622448 -0.000012306 3 6 -0.034701717 0.000012193 0.000036002 4 6 0.019705405 0.017637230 -0.000011770 5 1 -0.009949252 0.000454700 -0.000005692 6 1 0.005448232 -0.000014830 0.005623798 7 1 0.005446442 0.000003365 -0.005647914 8 1 -0.009965999 -0.000439890 -0.000003395 9 8 0.002201594 0.012612319 -0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.034701717 RMS 0.010971737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020392806 RMS 0.006507440 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 --- 0.01062 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10077 0.11301 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33956 0.33961 0.35168 Eigenvalues --- 0.36251 0.37433 0.37434 0.42872 0.44643 Eigenvalues --- 0.53533 RFO step: Lambda=-5.40319701D-03 EMin= 1.06232080D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517100 RMS(Int)= 0.00068149 Iteration 2 RMS(Cart)= 0.00064372 RMS(Int)= 0.00023197 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 -0.01023 0.00000 -0.02246 -0.02253 2.62860 R2 2.54257 -0.02039 0.00000 -0.03625 -0.03642 2.50615 R3 2.01898 0.00715 0.00000 0.01884 0.01884 2.03782 R4 2.75648 -0.01467 0.00000 -0.03873 -0.03859 2.71789 R5 2.07397 -0.00191 0.00000 -0.00554 -0.00554 2.06842 R6 2.07405 -0.00194 0.00000 -0.00561 -0.00561 2.06844 R7 2.75647 -0.01468 0.00000 -0.03877 -0.03863 2.71785 R8 2.01897 0.00716 0.00000 0.01885 0.01885 2.03782 R9 2.65115 -0.01022 0.00000 -0.02244 -0.02250 2.62865 A1 1.93058 0.00233 0.00000 0.00724 0.00711 1.93769 A2 1.96710 0.00583 0.00000 0.03867 0.03873 2.00583 A3 2.38551 -0.00816 0.00000 -0.04591 -0.04584 2.33967 A4 1.85493 -0.00461 0.00000 -0.02119 -0.02095 1.83398 A5 1.89226 0.00102 0.00000 0.01390 0.01335 1.90560 A6 1.89228 0.00102 0.00000 0.01389 0.01333 1.90561 A7 1.85381 0.00454 0.00000 0.02786 0.02764 1.88145 A8 2.03291 -0.00752 0.00000 -0.07453 -0.07450 1.95840 A9 1.89244 0.00100 0.00000 0.01371 0.01315 1.90558 A10 1.89223 0.00103 0.00000 0.01396 0.01340 1.90562 A11 2.38577 -0.00819 0.00000 -0.04608 -0.04601 2.33975 A12 1.93047 0.00235 0.00000 0.00734 0.00721 1.93768 A13 1.96695 0.00584 0.00000 0.03874 0.03880 2.00575 A14 1.85498 -0.00462 0.00000 -0.02125 -0.02101 1.83397 D1 0.00014 -0.00001 0.00000 -0.00026 -0.00026 -0.00012 D2 3.14135 0.00000 0.00000 0.00003 0.00005 3.14139 D3 3.14142 0.00001 0.00000 0.00026 0.00026 -3.14150 D4 -0.00022 0.00001 0.00000 0.00028 0.00028 0.00006 D5 0.00036 -0.00001 0.00000 -0.00017 -0.00016 0.00019 D6 -3.14128 -0.00001 0.00000 -0.00015 -0.00014 -3.14143 D7 2.03065 0.00401 0.00000 0.03725 0.03758 2.06823 D8 -2.03047 -0.00402 0.00000 -0.03724 -0.03757 -2.06804 D9 -0.00002 0.00001 0.00000 0.00014 0.00014 0.00012 D10 -0.00010 0.00000 0.00000 0.00002 0.00001 -0.00009 D11 -2.03066 -0.00402 0.00000 -0.03722 -0.03756 -2.06821 D12 2.03039 0.00402 0.00000 0.03735 0.03769 2.06807 D13 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00002 D14 -3.14143 0.00000 0.00000 -0.00017 -0.00016 3.14159 Item Value Threshold Converged? Maximum Force 0.020393 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.070295 0.001800 NO RMS Displacement 0.025523 0.001200 NO Predicted change in Energy=-2.782583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985700 0.663342 0.000040 2 8 0 0.312840 1.161996 -0.000033 3 6 0 1.159982 -0.000288 0.000056 4 6 0 -0.986024 -0.662855 0.000019 5 1 0 -1.760535 1.413348 0.000180 6 1 0 1.770452 -0.000464 -0.908456 7 1 0 1.770359 -0.000410 0.908638 8 1 0 -1.761161 -1.412546 -0.000015 9 8 0 0.312302 -1.162150 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390994 0.000000 3 C 2.245965 1.438247 0.000000 4 C 1.326197 2.239895 2.245960 0.000000 5 H 1.078369 2.088555 3.244655 2.215962 0.000000 6 H 2.976974 2.073928 1.094563 2.976953 3.910544 7 H 2.976908 2.073941 1.094569 2.976923 3.910399 8 H 2.215999 3.306017 3.244619 1.078366 2.825895 9 O 2.239917 2.324146 1.438222 1.391023 3.306031 6 7 8 9 6 H 0.000000 7 H 1.817093 0.000000 8 H 3.910439 3.910424 0.000000 9 O 2.073892 2.073927 2.088527 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989882 0.662986 0.000017 2 8 0 0.308477 1.162111 -0.000056 3 6 0 1.156040 0.000133 0.000033 4 6 0 -0.989726 -0.663211 -0.000004 5 1 0 -1.764989 1.412712 0.000157 6 1 0 1.766510 0.000179 -0.908478 7 1 0 1.766417 0.000233 0.908615 8 1 0 -1.764591 -1.413183 -0.000037 9 8 0 0.308781 -1.162035 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930571 8.5023078 4.4747154 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0023676784 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000004 -0.000186 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109880825 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002497904 0.006107644 0.000001454 2 8 0.000670737 -0.005513162 0.000005089 3 6 -0.008706582 0.000005078 -0.000005229 4 6 0.002510264 -0.006125371 0.000002771 5 1 -0.002035053 -0.002195720 -0.000004944 6 1 0.003226301 0.000002761 -0.000236500 7 1 0.003222200 -0.000000257 0.000237141 8 1 -0.002040249 0.002201231 0.000002450 9 8 0.000654478 0.005517796 -0.000002231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008706582 RMS 0.003125539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642211 RMS 0.001555523 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-03 DEPred=-2.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9276D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08615 0.11608 0.11962 0.14002 0.16000 Eigenvalues --- 0.22521 0.24561 0.33176 0.33958 0.34724 Eigenvalues --- 0.36270 0.37434 0.37997 0.42853 0.44586 Eigenvalues --- 0.56979 RFO step: Lambda=-3.91651998D-04 EMin= 1.05727794D-02 Quartic linear search produced a step of 0.22487. Iteration 1 RMS(Cart)= 0.01307592 RMS(Int)= 0.00016226 Iteration 2 RMS(Cart)= 0.00014574 RMS(Int)= 0.00006621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62860 -0.00140 -0.00507 0.00012 -0.00496 2.62364 R2 2.50615 0.00120 -0.00819 0.00912 0.00088 2.50703 R3 2.03782 -0.00006 0.00424 -0.00325 0.00098 2.03880 R4 2.71789 -0.00293 -0.00868 -0.00431 -0.01295 2.70494 R5 2.06842 0.00200 -0.00125 0.00809 0.00684 2.07526 R6 2.06844 0.00199 -0.00126 0.00809 0.00683 2.07527 R7 2.71785 -0.00292 -0.00869 -0.00427 -0.01292 2.70493 R8 2.03782 -0.00006 0.00424 -0.00325 0.00099 2.03880 R9 2.62865 -0.00142 -0.00506 0.00008 -0.00499 2.62366 A1 1.93769 -0.00116 0.00160 -0.00558 -0.00401 1.93368 A2 2.00583 0.00363 0.00871 0.01881 0.02754 2.03337 A3 2.33967 -0.00247 -0.01031 -0.01324 -0.02353 2.31614 A4 1.83398 0.00142 -0.00471 0.00913 0.00448 1.83846 A5 1.90560 0.00077 0.00300 0.00584 0.00868 1.91429 A6 1.90561 0.00077 0.00300 0.00582 0.00866 1.91428 A7 1.88145 -0.00050 0.00622 -0.00709 -0.00094 1.88051 A8 1.95840 -0.00253 -0.01675 -0.01608 -0.03281 1.92559 A9 1.90558 0.00078 0.00296 0.00594 0.00874 1.91432 A10 1.90562 0.00077 0.00301 0.00582 0.00867 1.91430 A11 2.33975 -0.00247 -0.01035 -0.01325 -0.02358 2.31617 A12 1.93768 -0.00117 0.00162 -0.00562 -0.00403 1.93365 A13 2.00575 0.00364 0.00873 0.01888 0.02762 2.03337 A14 1.83397 0.00142 -0.00472 0.00916 0.00450 1.83848 D1 -0.00012 0.00000 -0.00006 0.00021 0.00016 0.00004 D2 3.14139 0.00000 0.00001 0.00012 0.00014 3.14153 D3 -3.14150 0.00000 0.00006 -0.00014 -0.00008 -3.14158 D4 0.00006 0.00000 0.00006 -0.00027 -0.00020 -0.00014 D5 0.00019 0.00000 -0.00004 -0.00002 -0.00006 0.00013 D6 -3.14143 0.00000 -0.00003 -0.00015 -0.00018 3.14158 D7 2.06823 0.00107 0.00845 0.00620 0.01476 2.08299 D8 -2.06804 -0.00107 -0.00845 -0.00623 -0.01478 -2.08282 D9 0.00012 0.00000 0.00003 -0.00009 -0.00006 0.00007 D10 -0.00009 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D11 -2.06821 -0.00107 -0.00845 -0.00629 -0.01483 -2.08305 D12 2.06807 0.00107 0.00847 0.00608 0.01466 2.08273 D13 0.00002 0.00000 -0.00004 0.00020 0.00016 0.00017 D14 3.14159 0.00000 -0.00004 0.00009 0.00005 -3.14154 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.033793 0.001800 NO RMS Displacement 0.013088 0.001200 NO Predicted change in Energy=-3.248668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984066 0.663556 0.000026 2 8 0 0.314011 1.156064 0.000037 3 6 0 1.157659 -0.000287 0.000040 4 6 0 -0.984396 -0.663109 0.000071 5 1 0 -1.776713 1.395481 0.000082 6 1 0 1.785040 -0.000374 -0.901292 7 1 0 1.784900 -0.000465 0.901469 8 1 0 -1.777383 -1.394664 0.000070 9 8 0 0.313461 -1.156228 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388369 0.000000 3 C 2.242248 1.431394 0.000000 4 C 1.326665 2.235005 2.242260 0.000000 5 H 1.078889 2.104387 3.249416 2.205801 0.000000 6 H 2.986826 2.076938 1.098183 2.986880 3.930263 7 H 2.986754 2.076933 1.098183 2.986740 3.930172 8 H 2.205815 3.298506 3.249425 1.078889 2.790144 9 O 2.234993 2.312292 1.431387 1.388380 3.298491 6 7 8 9 6 H 0.000000 7 H 1.802761 0.000000 8 H 3.930313 3.930162 0.000000 9 O 2.076958 2.076941 2.104396 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988691 0.663372 0.000001 2 8 0 0.309289 1.156134 0.000013 3 6 0 1.153164 -0.000051 0.000015 4 6 0 -0.988760 -0.663293 0.000047 5 1 0 -1.781481 1.395141 0.000057 6 1 0 1.780546 -0.000015 -0.901316 7 1 0 1.780405 -0.000105 0.901444 8 1 0 -1.781605 -1.395003 0.000046 9 8 0 0.309193 -1.156158 -0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813367 8.5830869 4.4919023 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3277459192 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000004 0.000083 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110211014 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326098 0.002674724 0.000011045 2 8 -0.000072841 -0.000032431 -0.000006589 3 6 -0.001493271 0.000003750 0.000002012 4 6 0.000336509 -0.002672905 -0.000010321 5 1 0.000229026 -0.000452167 -0.000000229 6 1 0.000257664 -0.000003401 -0.000489139 7 1 0.000260418 -0.000000453 0.000490058 8 1 0.000229175 0.000453277 -0.000000009 9 8 -0.000072777 0.000029606 0.000003173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674724 RMS 0.000813983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995848 RMS 0.000435624 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2872D-01 2.2116D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08705 0.11653 0.12010 0.13507 0.16000 Eigenvalues --- 0.22526 0.25246 0.32235 0.33958 0.34739 Eigenvalues --- 0.36261 0.37434 0.38083 0.42833 0.44207 Eigenvalues --- 0.58476 RFO step: Lambda=-1.68251182D-05 EMin= 1.05635708D-02 Quartic linear search produced a step of 0.04819. Iteration 1 RMS(Cart)= 0.00114310 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R2 2.50703 0.00200 0.00004 0.00362 0.00366 2.51070 R3 2.03880 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R4 2.70494 -0.00013 -0.00062 -0.00057 -0.00119 2.70375 R5 2.07526 0.00055 0.00033 0.00147 0.00180 2.07706 R6 2.07527 0.00055 0.00033 0.00147 0.00180 2.07707 R7 2.70493 -0.00013 -0.00062 -0.00058 -0.00120 2.70373 R8 2.03880 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R9 2.62366 -0.00060 -0.00024 -0.00134 -0.00159 2.62207 A1 1.93368 -0.00010 -0.00019 0.00027 0.00008 1.93375 A2 2.03337 0.00023 0.00133 0.00069 0.00202 2.03538 A3 2.31614 -0.00013 -0.00113 -0.00096 -0.00209 2.31405 A4 1.83846 -0.00030 0.00022 -0.00184 -0.00163 1.83684 A5 1.91429 -0.00021 0.00042 -0.00088 -0.00046 1.91382 A6 1.91428 -0.00022 0.00042 -0.00088 -0.00047 1.91381 A7 1.88051 0.00080 -0.00005 0.00313 0.00308 1.88359 A8 1.92559 0.00008 -0.00158 0.00050 -0.00108 1.92451 A9 1.91432 -0.00022 0.00042 -0.00094 -0.00052 1.91380 A10 1.91430 -0.00022 0.00042 -0.00088 -0.00047 1.91383 A11 2.31617 -0.00013 -0.00114 -0.00098 -0.00211 2.31405 A12 1.93365 -0.00010 -0.00019 0.00030 0.00010 1.93376 A13 2.03337 0.00023 0.00133 0.00068 0.00201 2.03538 A14 1.83848 -0.00030 0.00022 -0.00186 -0.00164 1.83684 D1 0.00004 0.00000 0.00001 -0.00021 -0.00020 -0.00016 D2 3.14153 0.00000 0.00001 -0.00006 -0.00005 3.14148 D3 -3.14158 0.00000 0.00000 0.00009 0.00008 -3.14150 D4 -0.00014 0.00001 -0.00001 0.00025 0.00024 0.00010 D5 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D6 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14155 D7 2.08299 0.00009 0.00071 0.00031 0.00103 2.08402 D8 -2.08282 -0.00009 -0.00071 -0.00019 -0.00090 -2.08372 D9 0.00007 0.00000 0.00000 0.00010 0.00009 0.00016 D10 -0.00015 0.00000 0.00000 0.00005 0.00004 -0.00010 D11 -2.08305 -0.00009 -0.00071 -0.00021 -0.00093 -2.08397 D12 2.08273 0.00009 0.00071 0.00033 0.00104 2.08377 D13 0.00017 0.00000 0.00001 -0.00018 -0.00017 0.00000 D14 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003389 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-9.121295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982884 0.664529 0.000082 2 8 0 0.314368 1.156854 -0.000035 3 6 0 1.155865 -0.000282 0.000046 4 6 0 -0.983197 -0.664075 0.000020 5 1 0 -1.776617 1.394369 0.000153 6 1 0 1.784272 -0.000454 -0.901731 7 1 0 1.784145 -0.000407 0.901916 8 1 0 -1.777268 -1.393546 -0.000002 9 8 0 0.313830 -1.157015 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387533 0.000000 3 C 2.239693 1.430763 0.000000 4 C 1.328604 2.235947 2.239690 0.000000 5 H 1.078275 2.104431 3.247230 2.206061 0.000000 6 H 2.985401 2.076784 1.099134 2.985369 3.929230 7 H 2.985279 2.076780 1.099138 2.985306 3.929071 8 H 2.206063 3.298406 3.247222 1.078274 2.787915 9 O 2.235954 2.313870 1.430754 1.387541 3.298413 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 H 3.929171 3.929115 0.000000 9 O 2.076762 2.076784 2.104432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987773 0.664265 0.000059 2 8 0 0.309344 1.156947 -0.000058 3 6 0 1.151160 0.000043 0.000023 4 6 0 -0.987720 -0.664339 -0.000003 5 1 0 -1.781706 1.393886 0.000130 6 1 0 1.779566 0.000044 -0.901754 7 1 0 1.779439 0.000090 0.901892 8 1 0 -1.781590 -1.394028 -0.000025 9 8 0 0.309443 -1.156922 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975202 8.5707710 4.4927852 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3465590637 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 -0.000041 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218585 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099106 0.000016513 -0.000005918 2 8 -0.000177233 -0.000160721 0.000004416 3 6 0.000697106 0.000001750 -0.000001841 4 6 -0.000096882 -0.000019660 0.000006080 5 1 -0.000018739 -0.000048204 -0.000001796 6 1 -0.000050180 0.000002676 -0.000030988 7 1 -0.000051165 -0.000001388 0.000031921 8 1 -0.000019459 0.000048105 0.000002023 9 8 -0.000184342 0.000160929 -0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697106 RMS 0.000153425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367322 RMS 0.000102522 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.57D-06 DEPred=-9.12D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-03 DXNew= 8.2872D-01 2.4797D-02 Trust test= 8.30D-01 RLast= 8.27D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02036 0.02355 0.02606 0.07265 Eigenvalues --- 0.09041 0.11676 0.12033 0.12605 0.16000 Eigenvalues --- 0.22527 0.28215 0.33696 0.33958 0.35222 Eigenvalues --- 0.36266 0.37434 0.37637 0.42834 0.45202 Eigenvalues --- 0.57576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.88382893D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85570 0.14430 Iteration 1 RMS(Cart)= 0.00036552 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R2 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R3 2.03765 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R4 2.70375 0.00013 0.00017 0.00016 0.00034 2.70409 R5 2.07706 0.00000 -0.00026 0.00026 0.00000 2.07707 R6 2.07707 0.00000 -0.00026 0.00026 0.00000 2.07707 R7 2.70373 0.00014 0.00017 0.00017 0.00035 2.70408 R8 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R9 2.62207 0.00007 0.00023 -0.00018 0.00005 2.62212 A1 1.93375 -0.00006 -0.00001 -0.00022 -0.00023 1.93352 A2 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A3 2.31405 -0.00002 0.00030 -0.00041 -0.00010 2.31394 A4 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A5 1.91382 0.00007 0.00007 -0.00001 0.00006 1.91388 A6 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A7 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A8 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A9 1.91380 0.00008 0.00008 0.00002 0.00009 1.91390 A10 1.91383 0.00007 0.00007 -0.00001 0.00006 1.91389 A11 2.31405 -0.00002 0.00031 -0.00041 -0.00010 2.31395 A12 1.93376 -0.00006 -0.00002 -0.00022 -0.00024 1.93352 A13 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A14 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 D1 -0.00016 0.00000 0.00003 0.00009 0.00012 -0.00004 D2 3.14148 0.00000 0.00001 0.00004 0.00005 3.14153 D3 -3.14150 0.00000 -0.00001 -0.00006 -0.00008 -3.14158 D4 0.00010 0.00000 -0.00004 -0.00013 -0.00017 -0.00006 D5 0.00003 0.00000 0.00001 0.00000 0.00002 0.00005 D6 -3.14155 0.00000 -0.00001 -0.00007 -0.00007 3.14156 D7 2.08402 -0.00008 -0.00015 -0.00042 -0.00057 2.08345 D8 -2.08372 0.00008 0.00013 0.00040 0.00053 -2.08319 D9 0.00016 0.00000 -0.00001 -0.00002 -0.00004 0.00013 D10 -0.00010 0.00000 -0.00001 -0.00005 -0.00006 -0.00016 D11 -2.08397 0.00008 0.00013 0.00036 0.00050 -2.08347 D12 2.08377 -0.00008 -0.00015 -0.00046 -0.00061 2.08316 D13 0.00000 0.00000 0.00003 0.00011 0.00013 0.00014 D14 -3.14158 0.00000 0.00001 0.00006 0.00006 -3.14152 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-6.357083D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4308 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0783 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.6189 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.5852 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2431 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.654 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6534 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6529 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.6544 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.5855 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.796 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.6185 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.243 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 179.9935 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9947 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.006 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0018 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 180.0025 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.4054 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.3885 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) 0.0092 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) -0.0059 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.4028 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.3912 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) 0.0001 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) -179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982884 0.664529 0.000082 2 8 0 0.314368 1.156854 -0.000035 3 6 0 1.155865 -0.000282 0.000046 4 6 0 -0.983197 -0.664075 0.000020 5 1 0 -1.776617 1.394369 0.000153 6 1 0 1.784272 -0.000454 -0.901731 7 1 0 1.784145 -0.000407 0.901916 8 1 0 -1.777268 -1.393546 -0.000002 9 8 0 0.313830 -1.157015 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387533 0.000000 3 C 2.239693 1.430763 0.000000 4 C 1.328604 2.235947 2.239690 0.000000 5 H 1.078275 2.104431 3.247230 2.206061 0.000000 6 H 2.985401 2.076784 1.099134 2.985369 3.929230 7 H 2.985279 2.076780 1.099138 2.985306 3.929071 8 H 2.206063 3.298406 3.247222 1.078274 2.787915 9 O 2.235954 2.313870 1.430754 1.387541 3.298413 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 H 3.929171 3.929115 0.000000 9 O 2.076762 2.076784 2.104432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987773 0.664265 0.000059 2 8 0 0.309344 1.156947 -0.000058 3 6 0 1.151160 0.000043 0.000023 4 6 0 -0.987720 -0.664339 -0.000003 5 1 0 -1.781706 1.393886 0.000130 6 1 0 1.779566 0.000044 -0.901754 7 1 0 1.779439 0.000090 0.901892 8 1 0 -1.781590 -1.394028 -0.000025 9 8 0 0.309443 -1.156922 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975202 8.5707710 4.4927852 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70211 -0.70184 2 2S 0.00019 0.00022 -0.00033 0.03425 -0.03496 3 2PX 0.00031 0.00018 0.00005 0.00077 -0.00079 4 2PY 0.00009 0.00013 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00188 -0.00109 0.00051 -0.00463 0.01151 7 3PX -0.00169 -0.00033 0.00113 -0.00008 -0.00015 8 3PY -0.00016 -0.00052 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00003 0.00018 -0.00652 0.00616 11 4YY 0.00014 -0.00003 -0.00001 -0.00660 0.00627 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00699 0.00680 13 4XY 0.00005 0.00010 -0.00002 0.00002 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.74429 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0.00092 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 71 2PX -0.00073 -0.00046 0.00291 0.00000 0.00000 72 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 74 3S -0.00032 -0.00052 0.00210 0.00000 0.00000 75 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 76 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 78 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 79 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 61 62 63 64 65 61 5 H 1S 0.21350 62 2S 0.09842 0.11903 63 6 H 1S 0.00000 0.00000 0.22389 64 2S 0.00000 -0.00015 0.11775 0.17950 65 7 H 1S 0.00000 0.00000 -0.00073 -0.01239 0.22389 66 2S 0.00000 -0.00015 -0.01239 -0.04743 0.11776 67 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 68 2S 0.00001 0.00079 0.00000 -0.00015 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00004 0.00000 70 2S 0.00000 0.00003 -0.00005 -0.00071 -0.00005 71 2PX 0.00000 0.00011 -0.00009 -0.00155 -0.00009 72 2PY 0.00000 0.00016 -0.00003 -0.00111 -0.00003 73 2PZ 0.00000 0.00000 -0.00013 -0.00396 -0.00013 74 3S 0.00001 0.00004 -0.00176 -0.00309 -0.00176 75 3PX 0.00003 0.00090 -0.00169 -0.00440 -0.00169 76 3PY 0.00003 0.00140 -0.00056 -0.00339 -0.00056 77 3PZ 0.00000 0.00000 -0.00337 -0.01698 -0.00337 78 4XX 0.00000 -0.00001 0.00005 0.00033 0.00005 79 4YY 0.00000 0.00003 0.00000 -0.00025 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 81 4XY 0.00000 0.00000 0.00002 -0.00003 0.00002 82 4XZ 0.00000 0.00000 0.00005 0.00017 0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00007 0.00001 66 67 68 69 70 66 2S 0.17953 67 8 H 1S 0.00000 0.21350 68 2S -0.00015 0.09842 0.11903 69 9 O 1S 0.00004 0.00000 0.00017 2.07541 70 2S -0.00071 -0.00006 -0.00259 -0.04166 0.50624 71 2PX -0.00155 -0.00015 -0.00357 0.00000 0.00000 72 2PY -0.00111 -0.00001 -0.00016 0.00000 0.00000 73 2PZ -0.00396 0.00000 0.00000 0.00000 0.00000 74 3S -0.00309 -0.00268 -0.01452 -0.04038 0.44778 75 3PX -0.00440 -0.00228 -0.00941 0.00000 0.00000 76 3PY -0.00339 -0.00015 -0.00042 0.00000 0.00000 77 3PZ -0.01698 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00033 0.00012 0.00040 -0.00060 0.00178 79 4YY -0.00025 0.00000 0.00014 -0.00043 -0.00420 80 4ZZ 0.00005 0.00000 0.00013 -0.00038 -0.00581 81 4XY -0.00003 0.00002 0.00007 0.00000 0.00000 82 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00007 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.26881 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77072 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 O 1S 1.99237 17 2S 0.90166 18 2PX 0.81651 19 2PY 0.95716 20 2PZ 1.13825 21 3S 1.00015 22 3PX 0.40189 23 3PY 0.56072 24 3PZ 0.69321 25 4XX 0.01052 26 4YY 0.00015 27 4ZZ -0.01463 28 4XY 0.01100 29 4XZ 0.00467 30 4YZ 0.00377 31 3 C 1S 1.99192 32 2S 0.71028 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00326 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 C 1S 1.99164 47 2S 0.70734 48 2PX 0.62356 49 2PY 0.77073 50 2PZ 0.64676 51 3S 0.44673 52 3PX 0.11214 53 3PY 0.16161 54 3PZ 0.44323 55 4XX 0.01375 56 4YY 0.00876 57 4ZZ -0.02655 58 4XY 0.02048 59 4XZ 0.00906 60 4YZ 0.00919 61 5 H 1S 0.52711 62 2S 0.30798 63 6 H 1S 0.54037 64 2S 0.31284 65 7 H 1S 0.54037 66 2S 0.31285 67 8 H 1S 0.52711 68 2S 0.30798 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815476 0.249933 -0.059905 0.635539 0.372818 0.005254 2 O 0.249933 8.165643 0.263302 -0.044223 -0.034933 -0.042487 3 C -0.059905 0.263302 4.648228 -0.059904 0.006326 0.362029 4 C 0.635539 -0.044223 -0.059904 4.815483 -0.041709 0.005252 5 H 0.372818 -0.034933 0.006326 -0.041709 0.529374 -0.000162 6 H 0.005254 -0.042487 0.362029 0.005252 -0.000162 0.638903 7 H 0.005253 -0.042495 0.362020 0.005255 -0.000162 -0.072934 8 H -0.041709 0.002725 0.006326 0.372818 0.000813 -0.000162 9 O -0.044221 -0.040069 0.263304 0.249932 0.002725 -0.042487 7 8 9 1 C 0.005253 -0.041709 -0.044221 2 O -0.042495 0.002725 -0.040069 3 C 0.362020 0.006326 0.263304 4 C 0.005255 0.372818 0.249932 5 H -0.000162 0.000813 0.002725 6 H -0.072934 -0.000162 -0.042487 7 H 0.638937 -0.000162 -0.042497 8 H -0.000162 0.529374 -0.034933 9 O -0.042497 -0.034933 8.165641 Mulliken charges: 1 1 C 0.061561 2 O -0.477396 3 C 0.208274 4 C 0.061556 5 H 0.164910 6 H 0.146795 7 H 0.146785 8 H 0.164910 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226471 2 O -0.477396 3 C 0.501854 4 C 0.226466 9 O -0.477395 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0003 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0003 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= -0.0008 ZZZ= -0.0005 XYY= -6.3306 XXY= 0.0006 XXZ= -0.0001 XZZ= 3.4844 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9848 ZZZZ= -33.6552 XXXY= -0.0009 XXXZ= -0.0004 YYYX= 0.0008 YYYZ= -0.0001 ZZZX= 0.0011 ZZZY= -0.0006 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 1.773465590637D+02 E-N=-9.797047458426D+02 KE= 2.647843097860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026992 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013732 2.786321 8 O -0.770244 1.766524 9 O -0.649675 1.924988 10 O -0.614699 1.770094 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451663 1.616615 14 O -0.443384 1.787922 15 O -0.389208 2.026145 16 O -0.357472 2.535431 17 O -0.353814 1.351997 18 O -0.347465 2.236403 19 O -0.191976 1.995307 20 V 0.042419 1.664939 21 V 0.112056 1.840104 22 V 0.118616 1.008535 23 V 0.129507 1.348601 24 V 0.143846 1.909422 25 V 0.165973 1.422624 26 V 0.167023 1.107927 27 V 0.190030 2.555735 28 V 0.327813 1.716737 29 V 0.391420 2.440689 30 V 0.483860 1.792971 31 V 0.518110 1.930682 32 V 0.526154 2.582203 33 V 0.546606 2.673569 34 V 0.585893 1.861134 35 V 0.605872 2.605318 36 V 0.622588 2.152748 37 V 0.670711 2.040779 38 V 0.730505 2.069405 39 V 0.813400 2.645670 40 V 0.813470 2.559021 41 V 0.829087 2.799632 42 V 0.868553 2.450713 43 V 0.899616 2.675307 44 V 0.970042 3.538366 45 V 1.000432 2.407161 46 V 1.032085 2.468192 47 V 1.058351 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683802 50 V 1.212421 2.708590 51 V 1.344270 3.220577 52 V 1.389424 2.541241 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511589 2.854727 56 V 1.575885 2.707609 57 V 1.694893 2.857709 58 V 1.704701 2.715781 59 V 1.892674 3.538112 60 V 1.908062 3.769502 61 V 1.935329 3.487305 62 V 1.973122 3.349174 63 V 1.981753 3.725571 64 V 2.041033 3.725997 65 V 2.185633 3.700335 66 V 2.202676 3.900803 67 V 2.212774 3.449350 68 V 2.219680 3.422864 69 V 2.368026 3.618267 70 V 2.426292 3.728119 71 V 2.547933 4.371563 72 V 2.550060 3.799376 73 V 2.673935 4.398912 74 V 2.730935 4.887191 75 V 2.736048 4.359419 76 V 2.857940 4.565463 77 V 2.906014 4.700548 78 V 3.104385 4.803464 79 V 3.928347 10.624492 80 V 4.016957 11.007285 81 V 4.148086 10.351238 82 V 4.294239 10.115830 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843097860D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C3H4O2|IA2514|20-J an-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.9828841328,0. 6645288826,0.0000820266|O,0.3143678639,1.1568544144,-0.000035307|C,1.1 558654803,-0.0002821731,0.0000457088|C,-0.9831970463,-0.6640750601,0.0 000199754|H,-1.776616702,1.3943688482,0.0001532624|H,1.7842716941,-0.0 004536167,-0.9017307103|H,1.7841447155,-0.0004073661,0.9019156032|H,-1 .7772677359,-1.3935455989,-0.0000020166|O,0.3138298632,-1.1570153304,- 0.0000075426||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD= 6.226e-009|RMSF=1.534e-004|Dipole=-0.2301279,0.0000554,0.0000634|Quadr upole=3.4956499,-2.2962768,-1.1993731,-0.0013874,-0.0000938,0.0002237| PG=C01 [X(C3H4O2)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:41:41 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9828841328,0.6645288826,0.0000820266 O,0,0.3143678639,1.1568544144,-0.000035307 C,0,1.1558654803,-0.0002821731,0.0000457088 C,0,-0.9831970463,-0.6640750601,0.0000199754 H,0,-1.776616702,1.3943688482,0.0001532624 H,0,1.7842716941,-0.0004536167,-0.9017307103 H,0,1.7841447155,-0.0004073661,0.9019156032 H,0,-1.7772677359,-1.3935455989,-0.0000020166 O,0,0.3138298632,-1.1570153304,-0.0000075426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.796 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6189 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.5852 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.2431 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.654 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.6534 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.922 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.2665 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6529 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.6544 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.5855 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.796 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.6185 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 105.243 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0094 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 179.9935 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) -179.9947 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 0.006 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.0018 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -179.9975 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 119.4054 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -119.3885 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 0.0092 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) -0.0059 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -119.4028 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 119.3912 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) -179.9994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982884 0.664529 0.000082 2 8 0 0.314368 1.156854 -0.000035 3 6 0 1.155865 -0.000282 0.000046 4 6 0 -0.983197 -0.664075 0.000020 5 1 0 -1.776617 1.394369 0.000153 6 1 0 1.784272 -0.000454 -0.901731 7 1 0 1.784145 -0.000407 0.901916 8 1 0 -1.777268 -1.393546 -0.000002 9 8 0 0.313830 -1.157015 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387533 0.000000 3 C 2.239693 1.430763 0.000000 4 C 1.328604 2.235947 2.239690 0.000000 5 H 1.078275 2.104431 3.247230 2.206061 0.000000 6 H 2.985401 2.076784 1.099134 2.985369 3.929230 7 H 2.985279 2.076780 1.099138 2.985306 3.929071 8 H 2.206063 3.298406 3.247222 1.078274 2.787915 9 O 2.235954 2.313870 1.430754 1.387541 3.298413 6 7 8 9 6 H 0.000000 7 H 1.803646 0.000000 8 H 3.929171 3.929115 0.000000 9 O 2.076762 2.076784 2.104432 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987773 0.664265 0.000059 2 8 0 0.309344 1.156947 -0.000058 3 6 0 1.151160 0.000043 0.000023 4 6 0 -0.987720 -0.664339 -0.000003 5 1 0 -1.781706 1.393886 0.000130 6 1 0 1.779566 0.000044 -0.901754 7 1 0 1.779439 0.000090 0.901892 8 1 0 -1.781590 -1.394028 -0.000025 9 8 0 0.309443 -1.156922 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975202 8.5707710 4.4927852 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866620143658 1.255278396144 0.000111265282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.866620143658 1.255278396144 0.000111265282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.866620143658 1.255278396144 0.000111265282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866620143658 1.255278396144 0.000111265282 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.584574611897 2.186313727635 -0.000110463087 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 O2 Shell 6 SP 3 bf 17 - 20 0.584574611897 2.186313727635 -0.000110463087 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 O2 Shell 7 SP 1 bf 21 - 24 0.584574611897 2.186313727635 -0.000110463087 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.584574611897 2.186313727635 -0.000110463087 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.175376631326 0.000080381994 0.000042634570 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.175376631326 0.000080381994 0.000042634570 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.175376631326 0.000080381994 0.000042634570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.175376631326 0.000080381994 0.000042634570 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.866520209015 -1.255419262373 -0.000005994497 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.866520209015 -1.255419262373 -0.000005994497 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.866520209015 -1.255419262373 -0.000005994497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.866520209015 -1.255419262373 -0.000005994497 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.366936991722 2.634063030929 0.000245881438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.366936991722 2.634063030929 0.000245881438 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.362892319861 0.000083352295 -1.704067830722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.362892319861 0.000083352295 -1.704067830722 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.362652340850 0.000170687167 1.704329742529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.362652340850 0.000170687167 1.704329742529 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.366716751609 -2.634331895134 -0.000047553359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.366716751609 -2.634331895134 -0.000047553359 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.584761814440 -2.186266511365 -0.000057995915 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 0.584761814440 -2.186266511365 -0.000057995915 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 0.584761814440 -2.186266511365 -0.000057995915 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.584761814440 -2.186266511365 -0.000057995915 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3465590637 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\ia2514_diox_b3lyp_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218585 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.14D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S -0.00001 -0.00001 -0.00009 0.70195 -0.70200 2 2S -0.00017 0.00023 -0.00033 0.03425 -0.03497 3 2PX -0.00030 0.00021 0.00005 0.00077 -0.00079 4 2PY -0.00007 0.00014 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00177 -0.00126 0.00051 -0.00463 0.01152 7 3PX 0.00165 -0.00049 0.00113 -0.00008 -0.00015 8 3PY 0.00011 -0.00053 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00004 0.00018 -0.00652 0.00616 11 4YY -0.00015 -0.00002 -0.00001 -0.00659 0.00628 12 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 0.00680 13 4XY -0.00004 0.00011 -0.00002 0.00002 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.68026 0.72301 -0.00006 0.00005 0.00005 17 2S -0.01762 0.01883 0.00004 0.00046 -0.00009 18 2PX 0.00021 -0.00020 -0.00010 0.00004 -0.00002 19 2PY 0.00063 -0.00065 -0.00001 -0.00007 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00912 0.00922 0.00105 -0.00194 -0.00059 22 3PX 0.00025 -0.00014 0.00057 0.00030 -0.00082 23 3PY 0.00024 -0.00034 0.00053 0.00107 -0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00562 -0.00597 -0.00021 -0.00018 0.00054 26 4YY 0.00562 -0.00602 -0.00053 0.00014 0.00014 27 4ZZ 0.00560 -0.00589 0.00013 0.00045 -0.00019 28 4XY -0.00002 0.00001 0.00025 -0.00011 0.00030 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 33 2PX -0.00001 -0.00028 -0.00103 -0.00018 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 -0.00279 -0.01331 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0.00001 0.00021 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00016 0.00046 0.00001 0.00021 67 8 H 1S -0.00235 0.03787 0.05138 0.04715 0.00000 68 2S -0.00170 0.02055 0.02807 0.02790 0.00000 69 9 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 70 2S -0.00002 0.00084 0.01348 0.00208 0.00000 71 2PX -0.00037 0.01730 0.05221 0.01150 0.00000 72 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 74 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 75 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 76 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 78 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 79 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 80 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 81 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 51 52 53 54 55 51 3S 0.22209 52 3PX 0.00000 0.03434 53 3PY 0.00000 0.00000 0.03244 54 3PZ 0.00000 0.00000 0.00000 0.17977 55 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 56 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 57 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 62 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 63 6 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 64 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 65 7 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 66 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 67 8 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 68 2S 0.03818 0.01629 0.01411 0.00000 0.00081 69 9 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 70 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 71 2PX 0.00868 0.00666 0.00311 0.00000 0.00395 72 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 73 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 74 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 75 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 76 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 77 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 78 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 79 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 80 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 81 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 82 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00008 0.00119 58 4XY 0.00000 0.00000 0.00272 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 61 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 62 2S -0.00035 0.00005 0.00020 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 67 8 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 68 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 71 2PX -0.00073 -0.00046 0.00291 0.00000 0.00000 72 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 74 3S -0.00032 -0.00052 0.00210 0.00000 0.00000 75 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 76 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 78 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 79 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 61 62 63 64 65 61 5 H 1S 0.21350 62 2S 0.09842 0.11903 63 6 H 1S 0.00000 0.00000 0.22389 64 2S 0.00000 -0.00015 0.11775 0.17950 65 7 H 1S 0.00000 0.00000 -0.00073 -0.01239 0.22389 66 2S 0.00000 -0.00015 -0.01239 -0.04743 0.11776 67 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 68 2S 0.00001 0.00079 0.00000 -0.00015 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00004 0.00000 70 2S 0.00000 0.00003 -0.00005 -0.00071 -0.00005 71 2PX 0.00000 0.00011 -0.00009 -0.00155 -0.00009 72 2PY 0.00000 0.00016 -0.00003 -0.00111 -0.00003 73 2PZ 0.00000 0.00000 -0.00013 -0.00396 -0.00013 74 3S 0.00001 0.00004 -0.00176 -0.00309 -0.00176 75 3PX 0.00003 0.00090 -0.00169 -0.00440 -0.00169 76 3PY 0.00003 0.00140 -0.00056 -0.00339 -0.00056 77 3PZ 0.00000 0.00000 -0.00337 -0.01698 -0.00337 78 4XX 0.00000 -0.00001 0.00005 0.00033 0.00005 79 4YY 0.00000 0.00003 0.00000 -0.00025 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 81 4XY 0.00000 0.00000 0.00002 -0.00003 0.00002 82 4XZ 0.00000 0.00000 0.00005 0.00017 0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00007 0.00001 66 67 68 69 70 66 2S 0.17953 67 8 H 1S 0.00000 0.21350 68 2S -0.00015 0.09842 0.11903 69 9 O 1S 0.00004 0.00000 0.00017 2.07541 70 2S -0.00071 -0.00006 -0.00259 -0.04166 0.50624 71 2PX -0.00155 -0.00015 -0.00357 0.00000 0.00000 72 2PY -0.00111 -0.00001 -0.00016 0.00000 0.00000 73 2PZ -0.00396 0.00000 0.00000 0.00000 0.00000 74 3S -0.00309 -0.00268 -0.01452 -0.04038 0.44778 75 3PX -0.00440 -0.00228 -0.00941 0.00000 0.00000 76 3PY -0.00339 -0.00015 -0.00042 0.00000 0.00000 77 3PZ -0.01698 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00033 0.00012 0.00040 -0.00060 0.00178 79 4YY -0.00025 0.00000 0.00014 -0.00043 -0.00420 80 4ZZ 0.00005 0.00000 0.00013 -0.00038 -0.00581 81 4XY -0.00003 0.00002 0.00007 0.00000 0.00000 82 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00007 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.26881 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77072 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 16 2 O 1S 1.99237 17 2S 0.90166 18 2PX 0.81651 19 2PY 0.95716 20 2PZ 1.13825 21 3S 1.00015 22 3PX 0.40189 23 3PY 0.56072 24 3PZ 0.69321 25 4XX 0.01052 26 4YY 0.00015 27 4ZZ -0.01463 28 4XY 0.01100 29 4XZ 0.00467 30 4YZ 0.00377 31 3 C 1S 1.99192 32 2S 0.71028 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00326 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 C 1S 1.99164 47 2S 0.70734 48 2PX 0.62356 49 2PY 0.77073 50 2PZ 0.64676 51 3S 0.44673 52 3PX 0.11214 53 3PY 0.16161 54 3PZ 0.44323 55 4XX 0.01375 56 4YY 0.00876 57 4ZZ -0.02655 58 4XY 0.02048 59 4XZ 0.00906 60 4YZ 0.00919 61 5 H 1S 0.52711 62 2S 0.30798 63 6 H 1S 0.54037 64 2S 0.31284 65 7 H 1S 0.54037 66 2S 0.31285 67 8 H 1S 0.52711 68 2S 0.30798 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815475 0.249933 -0.059904 0.635539 0.372818 0.005254 2 O 0.249933 8.165642 0.263302 -0.044223 -0.034933 -0.042487 3 C -0.059904 0.263302 4.648228 -0.059904 0.006326 0.362029 4 C 0.635539 -0.044223 -0.059904 4.815485 -0.041709 0.005252 5 H 0.372818 -0.034933 0.006326 -0.041709 0.529374 -0.000162 6 H 0.005254 -0.042487 0.362029 0.005252 -0.000162 0.638903 7 H 0.005253 -0.042495 0.362020 0.005255 -0.000162 -0.072934 8 H -0.041709 0.002725 0.006326 0.372818 0.000813 -0.000162 9 O -0.044221 -0.040069 0.263304 0.249932 0.002725 -0.042487 7 8 9 1 C 0.005253 -0.041709 -0.044221 2 O -0.042495 0.002725 -0.040069 3 C 0.362020 0.006326 0.263304 4 C 0.005255 0.372818 0.249932 5 H -0.000162 0.000813 0.002725 6 H -0.072934 -0.000162 -0.042487 7 H 0.638937 -0.000162 -0.042497 8 H -0.000162 0.529374 -0.034933 9 O -0.042497 -0.034933 8.165642 Mulliken charges: 1 1 C 0.061562 2 O -0.477396 3 C 0.208274 4 C 0.061555 5 H 0.164910 6 H 0.146795 7 H 0.146785 8 H 0.164910 9 O -0.477396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226472 2 O -0.477396 3 C 0.501854 4 C 0.226465 9 O -0.477396 APT charges: 1 1 C 0.240981 2 O -0.631732 3 C 0.778164 4 C 0.240972 5 H 0.082680 6 H -0.080995 7 H -0.081017 8 H 0.082680 9 O -0.631733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323661 2 O -0.631732 3 C 0.616153 4 C 0.323652 9 O -0.631733 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0003 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0003 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= -0.0007 ZZZ= -0.0005 XYY= -6.3306 XXY= 0.0006 XXZ= -0.0001 XZZ= 3.4844 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9848 ZZZZ= -33.6552 XXXY= -0.0009 XXXZ= -0.0004 YYYX= 0.0008 YYYZ= -0.0001 ZZZX= 0.0011 ZZZY= -0.0006 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= -0.0001 N-N= 1.773465590637D+02 E-N=-9.797047467173D+02 KE= 2.647843101870D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013732 2.786321 8 O -0.770244 1.766524 9 O -0.649675 1.924988 10 O -0.614699 1.770094 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451663 1.616615 14 O -0.443384 1.787922 15 O -0.389208 2.026145 16 O -0.357472 2.535431 17 O -0.353814 1.351997 18 O -0.347465 2.236403 19 O -0.191976 1.995307 20 V 0.042419 1.664939 21 V 0.112056 1.840104 22 V 0.118616 1.008535 23 V 0.129507 1.348601 24 V 0.143846 1.909421 25 V 0.165973 1.422624 26 V 0.167023 1.107927 27 V 0.190030 2.555735 28 V 0.327813 1.716737 29 V 0.391420 2.440689 30 V 0.483860 1.792971 31 V 0.518110 1.930682 32 V 0.526154 2.582204 33 V 0.546606 2.673569 34 V 0.585893 1.861134 35 V 0.605872 2.605318 36 V 0.622588 2.152748 37 V 0.670711 2.040779 38 V 0.730505 2.069405 39 V 0.813400 2.645670 40 V 0.813470 2.559021 41 V 0.829087 2.799632 42 V 0.868553 2.450713 43 V 0.899616 2.675307 44 V 0.970042 3.538366 45 V 1.000432 2.407161 46 V 1.032085 2.468192 47 V 1.058351 2.711879 48 V 1.064793 3.192328 49 V 1.137061 2.683802 50 V 1.212421 2.708590 51 V 1.344270 3.220577 52 V 1.389424 2.541241 53 V 1.401979 2.492498 54 V 1.456334 2.705911 55 V 1.511589 2.854727 56 V 1.575885 2.707609 57 V 1.694893 2.857709 58 V 1.704701 2.715781 59 V 1.892674 3.538112 60 V 1.908062 3.769502 61 V 1.935329 3.487305 62 V 1.973122 3.349174 63 V 1.981753 3.725571 64 V 2.041033 3.725997 65 V 2.185633 3.700335 66 V 2.202676 3.900803 67 V 2.212774 3.449350 68 V 2.219680 3.422864 69 V 2.368026 3.618267 70 V 2.426292 3.728119 71 V 2.547933 4.371563 72 V 2.550060 3.799376 73 V 2.673935 4.398912 74 V 2.730935 4.887191 75 V 2.736048 4.359420 76 V 2.857940 4.565463 77 V 2.906014 4.700548 78 V 3.104385 4.803464 79 V 3.928347 10.624492 80 V 4.016957 11.007285 81 V 4.148086 10.351238 82 V 4.294239 10.115830 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843101870D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.001 21.920 Approx polarizability: 51.772 -0.001 68.670 0.000 0.002 30.047 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -110.4715 -15.3757 -1.5372 -0.0011 -0.0011 -0.0003 Low frequencies --- 10.3969 514.6142 712.6024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548647 3.9425928 24.0045268 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 -- -110.4577 514.6142 712.6024 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 3 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.09 5 1 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 -0.40 0.00 -0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 7 1 0.40 0.00 -0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 8 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 9 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1084 777.3054 888.3142 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7428 0.0000 9.2226 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.00 0.00 -0.10 0.22 -0.34 0.00 2 8 -0.01 0.45 0.00 0.00 0.00 -0.01 0.29 0.16 0.00 3 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 4 6 0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 -0.34 0.00 5 1 -0.18 -0.35 0.00 0.00 0.00 0.70 0.28 -0.31 0.00 6 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 7 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 -0.05 0.00 8 1 -0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 -0.31 0.00 9 8 -0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 0.16 0.00 7 8 9 A A A Frequencies -- 943.5043 1014.5082 1018.8797 Red. masses -- 3.3713 5.5107 5.6541 Frc consts -- 1.7682 3.3417 3.4583 IR Inten -- 105.1348 11.5111 8.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.34 0.04 0.00 -0.24 0.01 0.00 2 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 3 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 4 6 -0.06 0.04 0.00 0.35 0.04 0.00 -0.24 -0.01 0.00 5 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.30 -0.03 0.00 6 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 8 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.29 0.03 0.00 9 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 10 11 12 A A A Frequencies -- 1130.7459 1153.4037 1204.0826 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9321 10.8209 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 3 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 7 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 8 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 9 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1212.9366 1312.9063 1471.5184 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7070 2.1018 9.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 0.08 0.06 0.00 0.06 0.04 0.00 2 8 0.18 -0.02 0.00 0.02 -0.03 0.00 -0.05 -0.02 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 6 -0.12 0.01 0.00 -0.08 0.06 0.00 -0.06 0.04 0.00 5 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 -0.12 -0.17 0.00 6 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 -0.67 0.00 7 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 -0.67 0.00 8 1 -0.51 0.42 0.00 0.41 -0.47 0.00 0.12 -0.17 0.00 9 8 0.18 0.02 0.00 -0.02 -0.03 0.00 0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1580.4883 1710.9957 3015.4182 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6757 33.6408 103.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 4 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 6 1 0.57 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.60 7 1 0.57 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.60 8 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9015 3302.3308 3327.8435 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5868 1.6365 1.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.05 0.00 5 1 0.00 0.00 0.00 0.52 -0.48 0.00 -0.51 0.48 0.00 6 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 -0.52 -0.48 0.00 -0.51 -0.48 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 202.83643 210.56929 401.69764 X -0.00015 1.00000 0.00002 Y 1.00000 0.00015 0.00000 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57077 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.27 1044.71 1118.37 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.97 2461.74 4338.51 4391.00 4751.31 4788.02 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438196D-19 -19.358331 -44.574205 Total V=0 0.141877D+13 12.151912 27.980812 Vib (Bot) 0.389007D-31 -31.410043 -72.324297 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154529 Vib (V=0) 0.125951D+01 0.100201 0.230720 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671067 10.755528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098964 0.000016647 -0.000005917 2 8 -0.000177365 -0.000160822 0.000004415 3 6 0.000697134 0.000001891 -0.000001841 4 6 -0.000097032 -0.000019580 0.000006080 5 1 -0.000018719 -0.000048252 -0.000001796 6 1 -0.000050194 0.000002648 -0.000030979 7 1 -0.000051179 -0.000001417 0.000031911 8 1 -0.000019494 0.000048048 0.000002023 9 8 -0.000184188 0.000160837 -0.000003896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697134 RMS 0.000153429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367321 RMS 0.000102522 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31849 Eigenvalues --- 0.34472 0.38261 0.38530 0.39285 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D10 D9 D8 D12 D11 1 0.36933 -0.36933 -0.36917 0.36917 0.36916 D7 D13 D1 D14 D2 1 -0.36915 -0.23243 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 33.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035859 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R5 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07696 R6 2.07707 0.00000 0.00000 -0.00009 -0.00009 2.07698 R7 2.70373 0.00014 0.00000 0.00048 0.00048 2.70421 R8 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R9 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 A1 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A2 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A3 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A4 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A5 1.91382 0.00007 0.00000 0.00002 0.00002 1.91384 A6 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A7 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A9 1.91380 0.00008 0.00000 0.00004 0.00004 1.91384 A10 1.91383 0.00007 0.00000 0.00001 0.00001 1.91384 A11 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A12 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A13 2.03538 0.00008 0.00000 0.00038 0.00038 2.03575 A14 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 D1 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D2 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14147 D3 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D7 2.08402 -0.00008 0.00000 -0.00054 -0.00054 2.08348 D8 -2.08372 0.00008 0.00000 0.00075 0.00075 -2.08297 D9 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D10 -0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00025 D11 -2.08397 0.00008 0.00000 0.00049 0.00049 -2.08348 D12 2.08377 -0.00008 0.00000 -0.00080 -0.00080 2.08297 D13 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D14 -3.14158 0.00000 0.00000 0.00011 0.00011 -3.14147 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-6.532031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4308 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4308 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0783 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 116.6189 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 132.5852 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2431 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 109.654 -DE/DX = 0.0001 ! ! A6 A(2,3,7) 109.6534 -DE/DX = 0.0001 ! ! A7 A(2,3,9) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6529 -DE/DX = 0.0001 ! ! A10 A(7,3,9) 109.6544 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 132.5855 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.796 -DE/DX = -0.0001 ! ! A13 A(8,4,9) 116.6185 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 105.243 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 179.9935 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9947 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.006 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0018 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) 180.0025 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 119.4054 -DE/DX = -0.0001 ! ! D8 D(1,2,3,7) -119.3885 -DE/DX = 0.0001 ! ! D9 D(1,2,3,9) 0.0092 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) -0.0059 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -119.4028 -DE/DX = 0.0001 ! ! D12 D(7,3,9,4) 119.3912 -DE/DX = -0.0001 ! ! D13 D(1,4,9,3) 0.0001 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) -179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C3H4O2|IA2514|20-J an-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.9828841328,0.6645288826,0.000 0820266|O,0.3143678639,1.1568544144,-0.000035307|C,1.1558654803,-0.000 2821731,0.0000457088|C,-0.9831970463,-0.6640750601,0.0000199754|H,-1.7 76616702,1.3943688482,0.0001532624|H,1.7842716941,-0.0004536167,-0.901 7307103|H,1.7841447155,-0.0004073661,0.9019156032|H,-1.7772677359,-1.3 935455989,-0.0000020166|O,0.3138298632,-1.1570153304,-0.0000075426||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=8.370e-009|RMSF= 1.534e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=-0.2301275,0.0 000589,0.0000634|DipoleDeriv=0.5834941,0.3735369,-0.0000501,0.3317245, 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Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:42:37 2017.