Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9816. 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 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.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 O 0.30753 -1.16662 -0.00007 C 1.18341 -0.00014 -0.00016 H 1.76099 -0.00022 0.93305 H 1.76028 0.00004 -0.93373 O 0.30771 1.16665 0.00036 C -1.00554 0.6728 -0.00031 H -1.7383 1.45029 -0.00068 C -1.00557 -0.67274 0.00027 H -1.7387 -1.44982 0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,8) 1.4029 estimate D2E/DX2 ! ! R3 R(2,3) 1.0975 estimate D2E/DX2 ! ! R4 R(2,4) 1.0974 estimate D2E/DX2 ! ! R5 R(2,5) 1.4588 estimate D2E/DX2 ! ! R6 R(5,6) 1.403 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3455 estimate D2E/DX2 ! ! R9 R(8,9) 1.0683 estimate D2E/DX2 ! ! A1 A(2,1,8) 106.2897 estimate D2E/DX2 ! ! A2 A(1,2,3) 108.4151 estimate D2E/DX2 ! ! A3 A(1,2,4) 108.41 estimate D2E/DX2 ! ! A4 A(1,2,5) 106.2089 estimate D2E/DX2 ! ! A5 A(3,2,4) 116.533 estimate D2E/DX2 ! ! A6 A(3,2,5) 108.4007 estimate D2E/DX2 ! ! A7 A(4,2,5) 108.4033 estimate D2E/DX2 ! ! A8 A(2,5,6) 106.2803 estimate D2E/DX2 ! ! A9 A(5,6,7) 112.6946 estimate D2E/DX2 ! ! A10 A(5,6,8) 110.61 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.6954 estimate D2E/DX2 ! ! A12 A(1,8,6) 110.6111 estimate D2E/DX2 ! ! A13 A(1,8,9) 112.7209 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.668 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 116.3203 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -116.304 estimate D2E/DX2 ! ! D3 D(8,1,2,5) 0.0084 estimate D2E/DX2 ! ! D4 D(2,1,8,6) 0.0325 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.994 estimate D2E/DX2 ! ! D6 D(1,2,5,6) -0.0439 estimate D2E/DX2 ! ! D7 D(3,2,5,6) -116.3654 estimate D2E/DX2 ! ! D8 D(4,2,5,6) 116.273 estimate D2E/DX2 ! ! D9 D(2,5,6,7) -179.9611 estimate D2E/DX2 ! ! D10 D(2,5,6,8) 0.0661 estimate D2E/DX2 ! ! D11 D(5,6,8,1) -0.0631 estimate D2E/DX2 ! ! D12 D(5,6,8,9) 179.9887 estimate D2E/DX2 ! ! D13 D(7,6,8,1) 179.9735 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0253 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 8 0 0.307525 -1.166623 -0.000070 2 6 0 1.183411 -0.000142 -0.000158 3 1 0 1.760994 -0.000215 0.933046 4 1 0 1.760283 0.000038 -0.933732 5 8 0 0.307712 1.166646 0.000356 6 6 0 -1.005538 0.672800 -0.000314 7 1 0 -1.738296 1.450294 -0.000680 8 6 0 -1.005568 -0.672739 0.000274 9 1 0 -1.738703 -1.449818 0.000264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458717 0.000000 3 H 2.084175 1.097484 0.000000 4 H 2.084065 1.097425 1.866778 0.000000 5 O 2.333269 1.458850 2.084107 2.084096 0.000000 6 C 2.260003 2.290054 2.996299 2.995604 1.403036 7 H 3.321692 3.261922 3.901391 3.900498 2.065576 8 C 1.402902 2.289982 2.996034 2.995818 2.260098 9 H 2.065732 3.261949 3.901193 3.900940 3.321701 6 7 8 9 6 C 0.000000 7 H 1.068378 0.000000 8 C 1.345539 2.245921 0.000000 9 H 2.245671 2.900112 1.068335 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 8 0 -0.307526 -1.166623 0.000070 2 6 0 -1.183411 -0.000141 0.000158 3 1 0 -1.760994 -0.000213 -0.933046 4 1 0 -1.760283 0.000040 0.933732 5 8 0 -0.307711 1.166646 -0.000356 6 6 0 1.005539 0.672799 0.000314 7 1 0 1.738297 1.450293 0.000680 8 6 0 1.005568 -0.672740 -0.000274 9 1 0 1.738702 -1.449819 -0.000264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6840397 8.3676919 4.3915211 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 -0.581139657798 -2.204597339349 0.000132181370 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 O1 Shell 2 SP 3 bf 2 - 5 -0.581139657798 -2.204597339349 0.000132181370 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 O1 Shell 3 SP 1 bf 6 - 9 -0.581139657798 -2.204597339349 0.000132181370 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.581139657798 -2.204597339349 0.000132181370 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.236322493947 -0.000266337920 0.000298477270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.236322493947 -0.000266337920 0.000298477270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.236322493947 -0.000266337920 0.000298477270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.236322493947 -0.000266337920 0.000298477270 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.327796183072 -0.000403383051 -1.763201508844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.327796183072 -0.000403383051 -1.763201508844 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.326452587395 0.000074716546 1.764497662052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.326452587395 0.000074716546 1.764497662052 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.581489381146 2.204642065295 -0.000672841963 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -0.581489381146 2.204642065295 -0.000672841963 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -0.581489381146 2.204642065295 -0.000672841963 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.581489381146 2.204642065295 -0.000672841963 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.900192689176 1.271406316058 0.000593274546 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.900192689176 1.271406316058 0.000593274546 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.900192689176 1.271406316058 0.000593274546 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.900192689176 1.271406316058 0.000593274546 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.284905848925 2.740655898037 0.001284914311 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 3.284905848925 2.740655898037 0.001284914311 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 1.900247272958 -1.271293895105 -0.000517884420 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 C8 Shell 24 SP 3 bf 68 - 71 1.900247272958 -1.271293895105 -0.000517884420 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 C8 Shell 25 SP 1 bf 72 - 75 1.900247272958 -1.271293895105 -0.000517884420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 1.900247272958 -1.271293895105 -0.000517884420 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.285670423973 -2.739761537294 -0.000498987158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.285670423973 -2.739761537294 -0.000498987158 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3476106583 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=7023223. 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) = -267.106610820 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 -- -19.17360 -19.17357 -10.29571 -10.23692 -10.23611 Alpha occ. eigenvalues -- -1.09067 -1.00135 -0.76508 -0.64609 -0.61211 Alpha occ. eigenvalues -- -0.53385 -0.50158 -0.44684 -0.43638 -0.38898 Alpha occ. eigenvalues -- -0.35567 -0.34929 -0.34073 -0.19197 Alpha virt. eigenvalues -- 0.03768 0.10289 0.11412 0.12118 0.14659 Alpha virt. eigenvalues -- 0.15792 0.16655 0.17927 0.32456 0.38302 Alpha virt. eigenvalues -- 0.48023 0.51543 0.52300 0.53604 0.58372 Alpha virt. eigenvalues -- 0.59642 0.62278 0.68291 0.73439 0.81363 Alpha virt. eigenvalues -- 0.82013 0.83616 0.87417 0.89748 0.96952 Alpha virt. eigenvalues -- 0.98993 1.02682 1.05117 1.06933 1.14510 Alpha virt. eigenvalues -- 1.20201 1.36137 1.39303 1.41134 1.45095 Alpha virt. eigenvalues -- 1.53340 1.57864 1.67358 1.71424 1.86903 Alpha virt. eigenvalues -- 1.90636 1.90907 1.93904 1.99418 2.03640 Alpha virt. eigenvalues -- 2.17796 2.17837 2.18706 2.21489 2.34538 Alpha virt. eigenvalues -- 2.38394 2.52184 2.52885 2.67730 2.70594 Alpha virt. eigenvalues -- 2.73195 2.82446 2.87573 3.08708 3.91602 Alpha virt. eigenvalues -- 3.97617 4.13495 4.29656 4.34974 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17360 -19.17357 -10.29571 -10.23692 -10.23611 1 1 O 1S 0.99186 0.04172 -0.00008 0.00004 0.00006 2 2S 0.02577 0.00114 -0.00008 0.00039 -0.00004 3 2PX 0.00027 -0.00001 0.00009 -0.00004 0.00001 4 2PY 0.00088 0.00002 0.00001 0.00007 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01270 0.00036 0.00170 -0.00156 -0.00091 7 3PX 0.00027 -0.00008 -0.00059 -0.00022 0.00069 8 3PY 0.00038 0.00010 -0.00023 -0.00092 0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00816 -0.00035 -0.00028 -0.00021 0.00054 11 4YY -0.00819 -0.00038 -0.00055 0.00013 0.00016 12 4ZZ -0.00808 -0.00031 0.00004 0.00039 -0.00016 13 4XY 0.00001 -0.00001 0.00025 -0.00010 0.00027 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 C 1S 0.00002 0.00002 0.99306 0.00001 0.00000 17 2S 0.00019 0.00020 0.04847 -0.00051 0.00000 18 2PX 0.00018 0.00019 0.00091 0.00014 0.00000 19 2PY -0.00029 0.00027 0.00000 0.00000 -0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00187 -0.00203 -0.01381 0.00257 0.00002 22 3PX -0.00057 -0.00061 -0.00070 0.00165 0.00001 23 3PY 0.00081 -0.00075 0.00000 0.00000 -0.00040 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00016 0.00017 -0.00874 0.00027 0.00000 26 4YY 0.00029 0.00032 -0.00878 0.00001 0.00000 27 4ZZ 0.00003 0.00003 -0.00870 -0.00014 0.00000 28 4XY -0.00018 0.00016 0.00000 0.00000 0.00003 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 H 1S 0.00011 0.00012 -0.00016 -0.00012 0.00000 32 2S 0.00004 0.00004 0.00266 0.00007 0.00000 33 4 H 1S 0.00011 0.00012 -0.00016 -0.00012 0.00000 34 2S 0.00004 0.00004 0.00266 0.00007 0.00000 35 5 O 1S -0.04171 0.99187 -0.00008 0.00004 -0.00006 36 2S -0.00103 0.02577 -0.00008 0.00039 0.00005 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0.13206 24 3PZ -0.00003 0.00036 0.00045 -0.00007 0.00088 25 4XX -0.00034 -0.45681 0.00004 0.48023 -0.00052 26 4YY 0.00092 -0.02833 -0.00010 -0.67451 0.00079 27 4ZZ -0.00070 0.66338 0.00012 0.20244 -0.00036 28 4XY 0.00006 0.00001 -0.83711 -0.00002 -0.00461 29 4XZ 0.00024 0.00014 -0.00007 -0.00013 0.00003 30 4YZ -0.33568 -0.00001 0.00017 0.00001 0.00010 31 3 H 1S -0.00005 -0.03513 0.00011 -0.08022 0.00023 32 2S -0.00040 0.19504 0.00021 0.15182 0.00016 33 4 H 1S 0.00017 -0.03545 -0.00012 -0.08028 -0.00005 34 2S -0.00047 0.19514 -0.00005 0.15191 -0.00058 35 5 O 1S 0.00009 -0.06299 -0.05755 -0.04572 -0.01067 36 2S 0.00120 -0.85508 -0.76049 -0.24653 -0.55418 37 2PX 0.00008 0.00519 0.03305 -0.00364 -0.07958 38 2PY 0.00001 0.08136 0.03316 -0.07715 0.06578 39 2PZ 0.01221 0.00002 -0.00002 0.00005 -0.00001 40 3S -0.00375 2.75853 2.41394 1.06870 1.60726 41 3PX -0.00001 0.13963 0.11494 0.30622 0.73748 42 3PY 0.00124 -1.15613 -0.94077 -0.07427 -0.51084 43 3PZ -0.09814 0.00040 0.00065 0.00007 0.00020 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V V V V Eigenvalues -- 2.82446 2.87573 3.08708 3.91602 3.97617 1 1 O 1S -0.00395 0.02922 -0.01035 -0.36425 -0.41060 2 2S 0.05973 0.04092 -0.14868 -0.26944 -0.45130 3 2PX -0.05829 -0.04771 0.02943 -0.06180 -0.05190 4 2PY 0.04602 -0.01866 0.03175 -0.14010 -0.18253 5 2PZ -0.00003 0.00003 0.00003 0.00001 0.00005 6 3S -0.09520 -0.34096 0.66237 4.13861 5.08349 7 3PX 1.21587 0.54364 1.19814 -0.02671 0.65833 8 3PY -0.36452 -0.13782 -0.17069 0.84605 0.86083 9 3PZ -0.00010 -0.00009 -0.00048 -0.00006 -0.00018 10 4XX 0.27459 -0.03431 0.58295 -1.22651 -1.17353 11 4YY -0.25486 0.04675 -0.44879 -1.07323 -1.27563 12 4ZZ -0.00796 0.16189 -0.07678 -1.26605 -1.52281 13 4XY 0.85023 0.65053 0.46636 -0.14454 0.12871 14 4XZ -0.00012 0.00012 -0.00036 0.00001 -0.00016 15 4YZ -0.00006 -0.00013 -0.00018 0.00003 -0.00010 16 2 C 1S -0.09154 -0.00015 0.00004 -0.12466 -0.00012 17 2S 0.24670 0.00059 0.00003 1.05848 0.00076 18 2PX 0.41033 0.00081 0.00005 -0.16781 -0.00013 19 2PY 0.00058 -0.43566 -0.34225 -0.00009 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2 2S 0.90338 3 2PX 0.80769 4 2PY 0.95086 5 2PZ 1.13706 6 3S 1.00786 7 3PX 0.40736 8 3PY 0.56895 9 3PZ 0.70010 10 4XX 0.01066 11 4YY -0.00019 12 4ZZ -0.01525 13 4XY 0.01066 14 4XZ 0.00434 15 4YZ 0.00337 16 2 C 1S 1.99198 17 2S 0.71447 18 2PX 0.64992 19 2PY 0.51482 20 2PZ 0.79117 21 3S 0.47688 22 3PX 0.17828 23 3PY 0.10651 24 3PZ 0.30073 25 4XX 0.00113 26 4YY 0.00066 27 4ZZ 0.01122 28 4XY 0.02357 29 4XZ 0.02148 30 4YZ 0.00914 31 3 H 1S 0.53835 32 2S 0.30519 33 4 H 1S 0.53837 34 2S 0.30518 35 5 O 1S 1.99242 36 2S 0.90340 37 2PX 0.80767 38 2PY 0.95077 39 2PZ 1.13705 40 3S 1.00793 41 3PX 0.40743 42 3PY 0.56894 43 3PZ 0.70014 44 4XX 0.01065 45 4YY -0.00019 46 4ZZ -0.01525 47 4XY 0.01066 48 4XZ 0.00434 49 4YZ 0.00337 50 6 C 1S 1.99165 51 2S 0.70983 52 2PX 0.61217 53 2PY 0.76886 54 2PZ 0.64383 55 3S 0.45728 56 3PX 0.11471 57 3PY 0.15775 58 3PZ 0.44781 59 4XX 0.01076 60 4YY 0.01117 61 4ZZ -0.02645 62 4XY 0.01998 63 4XZ 0.00854 64 4YZ 0.00867 65 7 H 1S 0.53011 66 2S 0.30451 67 8 C 1S 1.99165 68 2S 0.70981 69 2PX 0.61228 70 2PY 0.76883 71 2PZ 0.64384 72 3S 0.45722 73 3PX 0.11465 74 3PY 0.15779 75 3PZ 0.44780 76 4XX 0.01078 77 4YY 0.01115 78 4ZZ -0.02645 79 4XY 0.01999 80 4XZ 0.00854 81 4YZ 0.00867 82 9 H 1S 0.53012 83 2S 0.30449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.187979 0.253353 -0.041498 -0.041558 -0.038942 -0.041504 2 C 0.253353 4.663809 0.360203 0.360177 0.253300 -0.055728 3 H -0.041498 0.360203 0.617678 -0.061013 -0.041527 0.005035 4 H -0.041558 0.360177 -0.061013 0.617778 -0.041531 0.005015 5 O -0.038942 0.253300 -0.041527 -0.041531 8.188130 0.246096 6 C -0.041504 -0.055728 0.005035 0.005015 0.246096 4.821857 7 H 0.002622 0.006293 -0.000176 -0.000177 -0.037301 0.373799 8 C 0.246115 -0.055738 0.005008 0.005040 -0.041502 0.621729 9 H -0.037292 0.006292 -0.000177 -0.000176 0.002622 -0.039747 7 8 9 1 O 0.002622 0.246115 -0.037292 2 C 0.006293 -0.055738 0.006292 3 H -0.000176 0.005008 -0.000177 4 H -0.000177 0.005040 -0.000176 5 O -0.037301 -0.041502 0.002622 6 C 0.373799 0.621729 -0.039747 7 H 0.528712 -0.039736 0.000581 8 C -0.039736 4.821830 0.373804 9 H 0.000581 0.373804 0.528705 Mulliken charges: 1 1 O -0.489274 2 C 0.208039 3 H 0.156465 4 H 0.156446 5 O -0.489345 6 C 0.063448 7 H 0.165384 8 C 0.063449 9 H 0.165388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489274 2 C 0.520950 5 O -0.489345 6 C 0.228832 8 C 0.228837 Electronic spatial extent (au): = 302.8067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4469 Y= -0.0005 Z= 0.0009 Tot= 0.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0982 YY= -30.8905 ZZ= -29.3172 XY= 0.0007 XZ= 0.0006 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6704 YY= -3.1218 ZZ= -1.5486 XY= 0.0007 XZ= 0.0006 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4904 YYY= 0.0016 ZZZ= -0.0004 XYY= 6.8266 XXY= -0.0015 XXZ= 0.0000 XZZ= -3.9337 YZZ= -0.0005 YYZ= 0.0013 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4060 YYYY= -158.7235 ZZZZ= -33.6619 XXXY= -0.0045 XXXZ= 0.0070 YYYX= 0.0040 YYYZ= 0.0028 ZZZX= -0.0001 ZZZY= -0.0011 XXYY= -47.7142 XXZZ= -36.4934 YYZZ= -32.9703 XXYZ= 0.0031 YYXZ= 0.0010 ZZXY= -0.0004 N-N= 1.753476106583D+02 E-N=-9.756985050425D+02 KE= 2.646216597936D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173600 29.027862 2 O -19.173568 29.027862 3 O -10.295705 15.889689 4 O -10.236916 15.875322 5 O -10.236114 15.888013 6 O -1.090671 2.291530 7 O -1.001348 2.777682 8 O -0.765080 1.739458 9 O -0.646093 1.928472 10 O -0.612111 1.724580 11 O -0.533853 1.301866 12 O -0.501582 1.205537 13 O -0.446845 1.660562 14 O -0.436384 1.807232 15 O -0.388979 2.025529 16 O -0.355669 1.398395 17 O -0.349292 2.521809 18 O -0.340735 2.228462 19 O -0.191974 1.990970 20 V 0.037678 1.664275 21 V 0.102891 1.948965 22 V 0.114124 1.028152 23 V 0.121181 1.630875 24 V 0.146591 1.775124 25 V 0.157921 1.346783 26 V 0.166547 1.065260 27 V 0.179272 2.417962 28 V 0.324562 1.872175 29 V 0.383022 2.389831 30 V 0.480227 1.824973 31 V 0.515429 2.419138 32 V 0.522999 1.950952 33 V 0.536038 2.561485 34 V 0.583720 1.890626 35 V 0.596419 2.522313 36 V 0.622783 2.149593 37 V 0.682911 2.093743 38 V 0.734392 2.126251 39 V 0.813625 2.615884 40 V 0.820128 2.623022 41 V 0.836161 2.754804 42 V 0.874167 2.484947 43 V 0.897480 2.613111 44 V 0.969519 3.534484 45 V 0.989935 2.258637 46 V 1.026816 2.788655 47 V 1.051168 2.595804 48 V 1.069329 3.151693 49 V 1.145100 2.831178 50 V 1.202007 2.594716 51 V 1.361372 3.180866 52 V 1.393025 2.542796 53 V 1.411343 2.500014 54 V 1.450948 2.692050 55 V 1.533396 2.854760 56 V 1.578639 2.692682 57 V 1.673578 2.901975 58 V 1.714243 2.723422 59 V 1.869034 3.334449 60 V 1.906355 3.536697 61 V 1.909075 3.936542 62 V 1.939038 3.434878 63 V 1.994184 3.355084 64 V 2.036405 3.788198 65 V 2.177957 3.729169 66 V 2.178371 3.845041 67 V 2.187056 3.416192 68 V 2.214890 3.410262 69 V 2.345380 3.592688 70 V 2.383941 3.668213 71 V 2.521838 3.762594 72 V 2.528852 4.279100 73 V 2.677300 4.351361 74 V 2.705944 4.250145 75 V 2.731946 4.859931 76 V 2.824462 4.584510 77 V 2.875735 4.580486 78 V 3.087076 4.786306 79 V 3.916022 10.586889 80 V 3.976170 10.872580 81 V 4.134949 10.245508 82 V 4.296557 10.180355 83 V 4.349736 9.998622 Total kinetic energy from orbitals= 2.646216597936D+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 8 0.002192133 0.012582571 0.000052026 2 6 -0.034921369 0.000065012 0.000044167 3 1 0.005508649 -0.000008085 -0.005674915 4 1 0.005540434 -0.000016187 0.005633266 5 8 0.002148946 -0.012677510 -0.000049697 6 6 0.019772911 -0.017688826 0.000072642 7 1 -0.009974804 0.000450436 0.000011447 8 6 0.019697343 0.017794655 -0.000083604 9 1 -0.009964245 -0.000502066 -0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.034921369 RMS 0.011023049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020461146 RMS 0.006527640 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 --- 0.01061 0.02020 0.02410 0.02642 0.07757 Eigenvalues --- 0.10079 0.11298 0.11672 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33962 0.33968 0.35156 Eigenvalues --- 0.36237 0.37436 0.37441 0.42865 0.44636 Eigenvalues --- 0.53520 RFO step: Lambda=-5.44134153D-03 EMin= 1.06095593D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02521387 RMS(Int)= 0.00068539 Iteration 2 RMS(Cart)= 0.00064614 RMS(Int)= 0.00023558 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75657 -0.01470 0.00000 -0.03880 -0.03866 2.71792 R2 2.65110 -0.01024 0.00000 -0.02248 -0.02254 2.62856 R3 2.07394 -0.00193 0.00000 -0.00558 -0.00558 2.06836 R4 2.07383 -0.00188 0.00000 -0.00545 -0.00545 2.06839 R5 2.75683 -0.01473 0.00000 -0.03890 -0.03876 2.71807 R6 2.65135 -0.01029 0.00000 -0.02262 -0.02268 2.62867 R7 2.01894 0.00717 0.00000 0.01888 0.01888 2.03782 R8 2.54270 -0.02046 0.00000 -0.03637 -0.03655 2.50615 R9 2.01886 0.00720 0.00000 0.01896 0.01896 2.03782 A1 1.85511 -0.00466 0.00000 -0.02139 -0.02115 1.83396 A2 1.89220 0.00103 0.00000 0.01397 0.01340 1.90560 A3 1.89211 0.00102 0.00000 0.01392 0.01335 1.90546 A4 1.85369 0.00456 0.00000 0.02798 0.02776 1.88145 A5 2.03388 -0.00760 0.00000 -0.07519 -0.07517 1.95871 A6 1.89195 0.00103 0.00000 0.01405 0.01348 1.90543 A7 1.89200 0.00105 0.00000 0.01418 0.01362 1.90561 A8 1.85494 -0.00462 0.00000 -0.02127 -0.02103 1.83391 A9 1.96689 0.00584 0.00000 0.03875 0.03882 2.00571 A10 1.93051 0.00235 0.00000 0.00731 0.00718 1.93769 A11 2.38579 -0.00819 0.00000 -0.04606 -0.04600 2.33979 A12 1.93053 0.00236 0.00000 0.00737 0.00724 1.93777 A13 1.96735 0.00579 0.00000 0.03844 0.03850 2.00585 A14 2.38531 -0.00815 0.00000 -0.04580 -0.04574 2.33957 D1 2.03017 0.00407 0.00000 0.03801 0.03835 2.06852 D2 -2.02989 -0.00406 0.00000 -0.03725 -0.03759 -2.06748 D3 0.00015 0.00001 0.00000 0.00044 0.00044 0.00059 D4 0.00057 -0.00003 0.00000 -0.00114 -0.00114 -0.00057 D5 3.14149 -0.00002 0.00000 -0.00039 -0.00034 3.14115 D6 -0.00077 0.00001 0.00000 0.00036 0.00036 -0.00041 D7 -2.03096 -0.00404 0.00000 -0.03714 -0.03749 -2.06844 D8 2.02935 0.00405 0.00000 0.03788 0.03822 2.06756 D9 -3.14091 -0.00002 0.00000 -0.00058 -0.00054 -3.14146 D10 0.00115 -0.00003 0.00000 -0.00110 -0.00109 0.00006 D11 -0.00110 0.00003 0.00000 0.00142 0.00143 0.00033 D12 3.14139 0.00001 0.00000 0.00035 0.00037 -3.14142 D13 3.14113 0.00002 0.00000 0.00068 0.00070 -3.14136 D14 0.00044 -0.00001 0.00000 -0.00038 -0.00037 0.00007 Item Value Threshold Converged? Maximum Force 0.020461 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.070228 0.001800 NO RMS Displacement 0.025567 0.001200 NO Predicted change in Energy=-2.803028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.312423 -1.162111 0.000375 2 6 0 1.159959 -0.000098 -0.000147 3 1 0 1.770524 0.000126 0.908262 4 1 0 1.769927 -0.000429 -0.908972 5 8 0 0.312597 1.162140 -0.000074 6 6 0 -0.985873 0.663197 -0.000068 7 1 0 -1.760776 1.413131 -0.000149 8 6 0 -0.985920 -0.663001 -0.000058 9 1 0 -1.761040 -1.412713 -0.000184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.438260 0.000000 3 H 2.073912 1.094530 0.000000 4 H 2.073822 1.094543 1.817234 0.000000 5 O 2.324251 1.438340 2.073862 2.073999 0.000000 6 C 2.239938 2.246009 2.976987 2.976733 1.391032 7 H 3.306058 3.244674 3.910482 3.910239 2.088509 8 C 1.390972 2.245938 2.977040 2.976544 2.239930 9 H 2.088552 3.244644 3.910669 3.910009 3.306031 6 7 8 9 6 C 0.000000 7 H 1.078367 0.000000 8 C 1.326198 2.216015 0.000000 9 H 2.215917 2.825844 1.078369 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 8 0 -0.308882 -1.162043 -0.000382 2 6 0 -1.156070 0.000223 0.000140 3 1 0 -1.766635 0.000631 -0.908269 4 1 0 -1.766038 0.000076 0.908965 5 8 0 -0.308360 1.162208 0.000067 6 6 0 0.989961 0.662876 0.000061 7 1 0 1.765088 1.412578 0.000142 8 6 0 0.989610 -0.663322 0.000051 9 1 0 1.764506 -1.413266 0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931836 8.5017299 4.4746078 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 177.0003120960 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000007 0.000146 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=7023223. 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) = -267.109878147 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 8 0.000676427 0.005526421 -0.000009704 2 6 -0.008774455 0.000029157 0.000009069 3 1 0.003250931 -0.000010928 0.000229748 4 1 0.003249173 0.000014205 -0.000235808 5 8 0.000678699 -0.005566004 0.000009348 6 6 0.002531346 0.006128464 -0.000022705 7 1 -0.002044855 -0.002204404 -0.000004660 8 6 0.002464950 -0.006109268 0.000018382 9 1 -0.002032215 0.002192357 0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774455 RMS 0.003138822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646614 RMS 0.001561853 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= -3.27D-03 DEPred=-2.80D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9499D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08608 0.11607 0.11961 0.14021 0.16000 Eigenvalues --- 0.22521 0.24567 0.33162 0.33965 0.34719 Eigenvalues --- 0.36257 0.37439 0.38002 0.42845 0.44587 Eigenvalues --- 0.56951 RFO step: Lambda=-3.95091352D-04 EMin= 1.05589190D-02 Quartic linear search produced a step of 0.22490. Iteration 1 RMS(Cart)= 0.01311805 RMS(Int)= 0.00016309 Iteration 2 RMS(Cart)= 0.00014630 RMS(Int)= 0.00006722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71792 -0.00293 -0.00869 -0.00430 -0.01296 2.70496 R2 2.62856 -0.00140 -0.00507 0.00015 -0.00494 2.62362 R3 2.06836 0.00200 -0.00126 0.00812 0.00687 2.07523 R4 2.06839 0.00201 -0.00122 0.00811 0.00688 2.07527 R5 2.71807 -0.00297 -0.00872 -0.00442 -0.01310 2.70497 R6 2.62867 -0.00142 -0.00510 0.00011 -0.00501 2.62366 R7 2.03782 -0.00006 0.00425 -0.00325 0.00099 2.03881 R8 2.50615 0.00120 -0.00822 0.00914 0.00087 2.50702 R9 2.03782 -0.00006 0.00426 -0.00327 0.00100 2.03882 A1 1.83396 0.00143 -0.00476 0.00921 0.00452 1.83848 A2 1.90560 0.00077 0.00301 0.00583 0.00868 1.91428 A3 1.90546 0.00080 0.00300 0.00604 0.00889 1.91435 A4 1.88145 -0.00051 0.00624 -0.00713 -0.00096 1.88049 A5 1.95871 -0.00255 -0.01691 -0.01623 -0.03311 1.92560 A6 1.90543 0.00079 0.00303 0.00602 0.00890 1.91433 A7 1.90561 0.00077 0.00306 0.00572 0.00863 1.91424 A8 1.83391 0.00143 -0.00473 0.00921 0.00455 1.83846 A9 2.00571 0.00365 0.00873 0.01891 0.02765 2.03336 A10 1.93769 -0.00117 0.00162 -0.00560 -0.00402 1.93368 A11 2.33979 -0.00248 -0.01035 -0.01331 -0.02364 2.31615 A12 1.93777 -0.00118 0.00163 -0.00569 -0.00410 1.93367 A13 2.00585 0.00364 0.00866 0.01887 0.02754 2.03339 A14 2.33957 -0.00245 -0.01029 -0.01318 -0.02345 2.31612 D1 2.06852 0.00108 0.00862 0.00608 0.01480 2.08332 D2 -2.06748 -0.00107 -0.00845 -0.00641 -0.01497 -2.08244 D3 0.00059 0.00000 0.00010 -0.00028 -0.00018 0.00041 D4 -0.00057 0.00001 -0.00026 0.00091 0.00066 0.00008 D5 3.14115 0.00001 -0.00008 0.00036 0.00029 3.14144 D6 -0.00041 0.00000 0.00008 -0.00039 -0.00031 -0.00072 D7 -2.06844 -0.00108 -0.00843 -0.00663 -0.01516 -2.08361 D8 2.06756 0.00108 0.00859 0.00594 0.01464 2.08220 D9 -3.14146 0.00000 -0.00012 0.00039 0.00027 -3.14119 D10 0.00006 0.00001 -0.00025 0.00098 0.00074 0.00079 D11 0.00033 -0.00002 0.00032 -0.00122 -0.00090 -0.00057 D12 -3.14142 -0.00001 0.00008 -0.00053 -0.00044 3.14132 D13 -3.14136 -0.00001 0.00016 -0.00048 -0.00033 3.14150 D14 0.00007 0.00000 -0.00008 0.00021 0.00013 0.00020 Item Value Threshold Converged? Maximum Force 0.003647 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.033798 0.001800 NO RMS Displacement 0.013130 0.001200 NO Predicted change in Energy=-3.275989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.313540 -1.156153 0.000159 2 6 0 1.157595 -0.000088 -0.000124 3 1 0 1.785239 -0.000204 0.901003 4 1 0 1.784561 -0.000056 -0.901748 5 8 0 0.313769 1.156148 0.000219 6 6 0 -0.984243 0.663436 -0.000277 7 1 0 -1.776998 1.395246 -0.000506 8 6 0 -0.984365 -0.663220 0.000110 9 1 0 -1.777277 -1.394868 0.000149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.431403 0.000000 3 H 2.076929 1.098165 0.000000 4 H 2.076993 1.098186 1.802751 0.000000 5 O 2.312301 1.431407 2.076966 2.076917 0.000000 6 C 2.234982 2.242262 2.987098 2.986494 1.388380 7 H 3.298483 3.249430 3.930589 3.929861 2.104394 8 C 1.388359 2.242261 2.986955 2.986651 2.235006 9 H 2.104401 3.249444 3.930413 3.930090 3.298508 6 7 8 9 6 C 0.000000 7 H 1.078891 0.000000 8 C 1.326656 2.205799 0.000000 9 H 2.205792 2.790114 1.078897 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 8 0 -0.309140 -1.156170 -0.000155 2 6 0 -1.153176 -0.000092 0.000128 3 1 0 -1.780820 -0.000197 -0.900999 4 1 0 -1.780142 -0.000049 0.901753 5 8 0 -0.309331 1.156131 -0.000214 6 6 0 0.988673 0.663398 0.000282 7 1 0 1.781440 1.395195 0.000511 8 6 0 0.988773 -0.663258 -0.000105 9 1 0 1.781673 -1.394919 -0.000144 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813046 8.5830722 4.4918889 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 177.3275286438 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000007 -0.000148 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=7023223. 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) = -267.110210930 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 8 -0.000055912 0.000028619 0.000023562 2 6 -0.001510042 0.000006451 -0.000003684 3 1 0.000260736 0.000006202 0.000493350 4 1 0.000260561 -0.000011914 -0.000493261 5 8 -0.000071785 -0.000040130 -0.000017941 6 6 0.000331457 0.002690195 0.000036719 7 1 0.000230056 -0.000453687 0.000004888 8 6 0.000320001 -0.002680131 -0.000038773 9 1 0.000234927 0.000454395 -0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690195 RMS 0.000818093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005990 RMS 0.000437823 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= -3.33D-04 DEPred=-3.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 8.3246D-01 2.2222D-01 Trust test= 1.02D+00 RLast= 7.41D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02356 0.02607 0.07285 Eigenvalues --- 0.08700 0.11652 0.12009 0.13530 0.16000 Eigenvalues --- 0.22526 0.25254 0.32207 0.33965 0.34734 Eigenvalues --- 0.36247 0.37439 0.38088 0.42826 0.44212 Eigenvalues --- 0.58453 RFO step: Lambda=-1.70813830D-05 EMin= 1.05496758D-02 Quartic linear search produced a step of 0.04763. Iteration 1 RMS(Cart)= 0.00117627 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70496 -0.00014 -0.00062 -0.00060 -0.00122 2.70374 R2 2.62362 -0.00060 -0.00024 -0.00132 -0.00156 2.62206 R3 2.07523 0.00055 0.00033 0.00149 0.00181 2.07704 R4 2.07527 0.00055 0.00033 0.00149 0.00181 2.07708 R5 2.70497 -0.00014 -0.00062 -0.00059 -0.00122 2.70375 R6 2.62366 -0.00061 -0.00024 -0.00136 -0.00159 2.62206 R7 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R8 2.50702 0.00201 0.00004 0.00364 0.00368 2.51070 R9 2.03882 -0.00048 0.00005 -0.00122 -0.00117 2.03765 A1 1.83848 -0.00031 0.00022 -0.00187 -0.00165 1.83683 A2 1.91428 -0.00021 0.00041 -0.00085 -0.00043 1.91385 A3 1.91435 -0.00023 0.00042 -0.00099 -0.00057 1.91378 A4 1.88049 0.00081 -0.00005 0.00315 0.00310 1.88360 A5 1.92560 0.00008 -0.00158 0.00049 -0.00109 1.92451 A6 1.91433 -0.00023 0.00042 -0.00097 -0.00055 1.91378 A7 1.91424 -0.00021 0.00041 -0.00078 -0.00037 1.91387 A8 1.83846 -0.00030 0.00022 -0.00184 -0.00162 1.83684 A9 2.03336 0.00023 0.00132 0.00071 0.00202 2.03538 A10 1.93368 -0.00011 -0.00019 0.00026 0.00007 1.93375 A11 2.31615 -0.00013 -0.00113 -0.00097 -0.00210 2.31405 A12 1.93367 -0.00010 -0.00020 0.00029 0.00010 1.93377 A13 2.03339 0.00023 0.00131 0.00068 0.00199 2.03538 A14 2.31612 -0.00013 -0.00112 -0.00097 -0.00208 2.31404 D1 2.08332 0.00009 0.00071 0.00060 0.00131 2.08463 D2 -2.08244 -0.00009 -0.00071 0.00004 -0.00068 -2.08312 D3 0.00041 0.00001 -0.00001 0.00039 0.00038 0.00079 D4 0.00008 -0.00002 0.00003 -0.00091 -0.00088 -0.00080 D5 3.14144 -0.00001 0.00001 -0.00033 -0.00031 3.14112 D6 -0.00072 0.00000 -0.00001 0.00023 0.00022 -0.00050 D7 -2.08361 -0.00009 -0.00072 -0.00006 -0.00078 -2.08439 D8 2.08220 0.00009 0.00070 0.00045 0.00115 2.08334 D9 -3.14119 -0.00001 0.00001 -0.00026 -0.00024 -3.14143 D10 0.00079 -0.00002 0.00004 -0.00082 -0.00078 0.00001 D11 -0.00057 0.00002 -0.00004 0.00111 0.00107 0.00051 D12 3.14132 0.00001 -0.00002 0.00040 0.00038 -3.14148 D13 3.14150 0.00001 -0.00002 0.00043 0.00042 -3.14127 D14 0.00020 -0.00001 0.00001 -0.00028 -0.00027 -0.00007 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.003417 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-9.239484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.313918 -1.156940 0.000506 2 6 0 1.155787 -0.000081 -0.000121 3 1 0 1.784498 0.000118 0.901432 4 1 0 1.783764 -0.000410 -0.902211 5 8 0 0.314125 1.156936 -0.000043 6 6 0 -0.983059 0.664421 -0.000058 7 1 0 -1.776898 1.394145 -0.000163 8 6 0 -0.983171 -0.664185 -0.000120 9 1 0 -1.777145 -1.393763 -0.000236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430757 0.000000 3 H 2.076789 1.099124 0.000000 4 H 2.076754 1.099146 1.803643 0.000000 5 O 2.313875 1.430763 2.076747 2.076823 0.000000 6 C 2.235957 2.239693 2.985524 2.985161 1.387537 7 H 3.298415 3.247231 3.929342 3.928967 2.104435 8 C 1.387533 2.239682 2.985647 2.985011 2.235946 9 H 2.104431 3.247220 3.929530 3.928748 3.298404 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328605 2.206065 0.000000 9 H 2.206058 2.787907 1.078276 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 8 0 -0.309450 -1.156922 -0.000487 2 6 0 -1.151158 0.000054 0.000140 3 1 0 -1.779869 0.000340 -0.901412 4 1 0 -1.779134 -0.000188 0.902230 5 8 0 -0.309335 1.156953 0.000062 6 6 0 0.987781 0.664257 0.000077 7 1 0 1.781721 1.393870 0.000183 8 6 0 0.987708 -0.664348 0.000139 9 1 0 1.781580 -1.394037 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975445 8.5707429 4.4927833 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 177.3465410465 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000004 0.000063 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110218568 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 8 -0.000181318 0.000162019 -0.000017213 2 6 0.000697775 0.000000681 0.000000844 3 1 -0.000050177 -0.000007433 0.000030953 4 1 -0.000051279 0.000009882 -0.000033135 5 8 -0.000177873 -0.000162109 0.000020914 6 6 -0.000096347 0.000015400 -0.000033572 7 1 -0.000018699 -0.000048397 -0.000006067 8 6 -0.000103584 -0.000017985 0.000031568 9 1 -0.000018498 0.000047942 0.000005707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697775 RMS 0.000153975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368401 RMS 0.000103086 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= -7.64D-06 DEPred=-9.24D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 8.3246D-01 2.5484D-02 Trust test= 8.27D-01 RLast= 8.49D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02044 0.02354 0.02605 0.07264 Eigenvalues --- 0.09033 0.11676 0.12036 0.12638 0.16000 Eigenvalues --- 0.22527 0.28199 0.33669 0.33965 0.35196 Eigenvalues --- 0.36253 0.37439 0.37633 0.42827 0.45197 Eigenvalues --- 0.57510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.00233674D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85319 0.14681 Iteration 1 RMS(Cart)= 0.00041382 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00013 0.00018 0.00016 0.00034 2.70408 R2 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62211 R3 2.07704 0.00000 -0.00027 0.00027 0.00000 2.07705 R4 2.07708 0.00000 -0.00027 0.00027 0.00001 2.07709 R5 2.70375 0.00013 0.00018 0.00015 0.00033 2.70408 R6 2.62206 0.00007 0.00023 -0.00018 0.00006 2.62212 R7 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R8 2.51070 -0.00014 -0.00054 0.00038 -0.00016 2.51054 R9 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 A1 1.83683 0.00024 0.00024 0.00057 0.00081 1.83765 A2 1.91385 0.00007 0.00006 -0.00004 0.00002 1.91387 A3 1.91378 0.00009 0.00008 0.00005 0.00013 1.91391 A4 1.88360 -0.00037 -0.00046 -0.00069 -0.00115 1.88245 A5 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A6 1.91378 0.00009 0.00008 0.00005 0.00013 1.91391 A7 1.91387 0.00007 0.00005 -0.00005 0.00000 1.91387 A8 1.83684 0.00024 0.00024 0.00057 0.00081 1.83764 A9 2.03538 0.00008 -0.00030 0.00063 0.00033 2.03572 A10 1.93375 -0.00006 -0.00001 -0.00022 -0.00023 1.93352 A11 2.31405 -0.00002 0.00031 -0.00041 -0.00011 2.31395 A12 1.93377 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A13 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A14 2.31404 -0.00002 0.00031 -0.00040 -0.00009 2.31394 D1 2.08463 -0.00008 -0.00019 -0.00046 -0.00065 2.08398 D2 -2.08312 0.00008 0.00010 0.00036 0.00046 -2.08266 D3 0.00079 -0.00001 -0.00006 -0.00008 -0.00014 0.00065 D4 -0.00080 0.00002 0.00013 0.00041 0.00054 -0.00025 D5 3.14112 0.00001 0.00005 0.00013 0.00018 3.14130 D6 -0.00050 -0.00001 -0.00003 -0.00025 -0.00028 -0.00079 D7 -2.08439 0.00008 0.00012 0.00018 0.00030 -2.08410 D8 2.08334 -0.00008 -0.00017 -0.00063 -0.00080 2.08254 D9 -3.14143 0.00001 0.00004 0.00021 0.00025 -3.14118 D10 0.00001 0.00002 0.00011 0.00052 0.00064 0.00065 D11 0.00051 -0.00002 -0.00016 -0.00060 -0.00076 -0.00025 D12 -3.14148 -0.00001 -0.00006 -0.00026 -0.00031 3.14139 D13 -3.14127 -0.00001 -0.00006 -0.00023 -0.00029 -3.14156 D14 -0.00007 0.00000 0.00004 0.00011 0.00015 0.00008 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-6.598044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4308 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2427 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6554 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.6512 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.9222 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2663 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6516 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6564 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2429 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6189 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7956 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5854 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7966 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6188 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5846 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.4407 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3539 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) 0.0451 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -0.0458 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.973 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) -0.0289 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.4269 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3668 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) -179.9907 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) 0.029 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 180.0062 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) -179.9814 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.313918 -1.156940 0.000506 2 6 0 1.155787 -0.000081 -0.000121 3 1 0 1.784498 0.000118 0.901432 4 1 0 1.783764 -0.000410 -0.902211 5 8 0 0.314125 1.156936 -0.000043 6 6 0 -0.983059 0.664421 -0.000058 7 1 0 -1.776898 1.394145 -0.000163 8 6 0 -0.983171 -0.664185 -0.000120 9 1 0 -1.777145 -1.393763 -0.000236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430757 0.000000 3 H 2.076789 1.099124 0.000000 4 H 2.076754 1.099146 1.803643 0.000000 5 O 2.313875 1.430763 2.076747 2.076823 0.000000 6 C 2.235957 2.239693 2.985524 2.985161 1.387537 7 H 3.298415 3.247231 3.929342 3.928967 2.104435 8 C 1.387533 2.239682 2.985647 2.985011 2.235946 9 H 2.104431 3.247220 3.929530 3.928748 3.298404 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328605 2.206065 0.000000 9 H 2.206058 2.787907 1.078276 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 8 0 -0.309450 -1.156922 -0.000487 2 6 0 -1.151158 0.000054 0.000140 3 1 0 -1.779869 0.000340 -0.901412 4 1 0 -1.779134 -0.000188 0.902230 5 8 0 -0.309335 1.156953 0.000062 6 6 0 0.987781 0.664257 0.000077 7 1 0 1.781721 1.393870 0.000183 8 6 0 0.987708 -0.664348 0.000139 9 1 0 1.781580 -1.394037 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975445 8.5707429 4.4927833 ********************************************************************** 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 -0.64968 -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 -- 0.81348 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 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 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 O 1S 0.80283 0.58392 -0.00006 0.00005 0.00005 2 2S 0.02081 0.01523 0.00004 0.00046 -0.00009 3 2PX 0.00024 0.00015 0.00010 -0.00004 0.00002 4 2PY 0.00074 0.00052 0.00001 0.00007 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01068 0.00737 0.00105 -0.00194 -0.00059 7 3PX 0.00027 0.00009 -0.00057 -0.00030 0.00082 8 3PY 0.00029 0.00029 -0.00053 -0.00107 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00663 -0.00482 -0.00021 -0.00018 0.00054 11 4YY -0.00664 -0.00487 -0.00053 0.00014 0.00014 12 4ZZ -0.00660 -0.00475 0.00013 0.00045 -0.00019 13 4XY 0.00002 0.00000 0.00025 -0.00011 0.00030 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 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 17 2S 0.00006 0.00035 0.04858 -0.00047 0.00000 18 2PX 0.00004 0.00027 0.00103 0.00018 0.00000 19 2PY -0.00042 0.00007 0.00000 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00276 -0.01331 0.00274 0.00000 22 3PX -0.00013 -0.00081 -0.00030 0.00180 0.00000 23 3PY 0.00120 -0.00019 0.00000 0.00000 -0.00042 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00018 -0.00871 0.00030 0.00000 26 4YY 0.00006 0.00039 -0.00872 0.00005 0.00000 27 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 28 4XY -0.00020 0.00003 0.00000 0.00000 0.00004 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 H 1S 0.00002 0.00015 -0.00014 -0.00012 0.00000 32 2S 0.00001 0.00005 0.00262 0.00011 0.00000 33 4 H 1S 0.00002 0.00015 -0.00014 -0.00012 0.00000 34 2S 0.00001 0.00005 0.00262 0.00011 0.00000 35 5 O 1S -0.58390 0.80284 -0.00006 0.00005 -0.00005 36 2S -0.01511 0.02090 0.00004 0.00046 0.00009 37 2PX -0.00018 0.00022 0.00010 -0.00004 -0.00002 38 2PY 0.00055 -0.00072 -0.00001 -0.00007 0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00789 0.01030 0.00105 -0.00194 0.00059 41 3PX -0.00023 0.00017 -0.00057 -0.00030 -0.00082 42 3PY 0.00019 -0.00036 0.00053 0.00107 0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00482 -0.00663 -0.00021 -0.00018 -0.00054 45 4YY 0.00482 -0.00668 -0.00053 0.00014 -0.00014 46 4ZZ 0.00482 -0.00655 0.00013 0.00045 0.00019 47 4XY 0.00002 -0.00001 -0.00025 0.00011 0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00001 -0.00001 -0.00009 0.70178 0.70218 51 2S -0.00014 0.00025 -0.00033 0.03424 0.03498 52 2PX 0.00027 -0.00024 -0.00005 -0.00077 -0.00079 53 2PY -0.00005 0.00015 0.00016 0.00045 -0.00009 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00160 -0.00147 0.00051 -0.00463 -0.01152 56 3PX -0.00157 0.00069 -0.00113 0.00008 -0.00015 57 3PY 0.00005 -0.00054 -0.00081 -0.00019 0.00287 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00011 0.00006 0.00018 -0.00652 -0.00616 60 4YY -0.00015 0.00000 -0.00001 -0.00659 -0.00628 61 4ZZ -0.00004 -0.00001 -0.00013 -0.00698 -0.00680 62 4XY 0.00002 -0.00011 0.00002 -0.00002 0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00003 0.00012 0.00008 -0.00043 -0.00031 66 2S 0.00030 0.00008 0.00067 0.00120 0.00119 67 8 C 1S 0.00001 -0.00001 -0.00009 0.70183 -0.70212 68 2S 0.00021 0.00020 -0.00033 0.03424 -0.03498 69 2PX -0.00033 -0.00015 -0.00005 -0.00077 0.00079 70 2PY -0.00010 -0.00012 -0.00016 -0.00045 -0.00009 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00197 -0.00091 0.00051 -0.00463 0.01152 73 3PX 0.00171 0.00017 -0.00113 0.00008 0.00015 74 3PY 0.00021 0.00050 0.00081 0.00019 0.00287 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00012 0.00002 0.00018 -0.00652 0.00616 77 4YY 0.00014 -0.00005 -0.00001 -0.00659 0.00628 78 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 79 4XY 0.00006 0.00010 -0.00002 0.00002 0.00003 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00026 0.00017 0.00067 0.00120 -0.00119 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 O 1S -0.13064 0.15223 0.02007 0.07014 -0.02769 2 2S 0.28334 -0.33490 -0.04852 -0.16608 0.06524 3 2PX 0.02429 -0.03386 0.15755 -0.11116 -0.25563 4 2PY 0.08796 -0.06286 -0.03192 0.08966 0.05697 5 2PZ 0.00006 -0.00006 0.00000 0.00004 -0.00002 6 3S 0.28483 -0.35729 -0.04868 -0.20787 0.08187 7 3PX 0.00830 -0.02406 0.07440 -0.04170 -0.12167 8 3PY 0.05353 -0.03885 -0.01258 0.05195 0.02364 9 3PZ 0.00003 -0.00004 0.00000 0.00002 -0.00001 10 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 11 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 12 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 13 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 14 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 16 2 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 17 2S 0.15775 0.00000 -0.24027 0.26763 -0.00001 18 2PX 0.08487 0.00001 0.00735 -0.08856 -0.00001 19 2PY -0.00001 0.12566 0.00000 0.00000 -0.22060 20 2PZ -0.00003 0.00003 0.00003 0.00004 -0.00007 21 3S 0.02768 0.00000 -0.16903 0.25061 -0.00001 22 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 23 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 24 3PZ 0.00001 0.00000 0.00000 0.00003 -0.00002 25 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 26 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 27 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 28 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 29 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 31 3 H 1S 0.02441 0.00000 -0.07312 0.11670 0.00000 32 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 33 4 H 1S 0.02442 0.00000 -0.07310 0.11669 0.00000 34 2S 0.00031 0.00000 -0.01479 0.03477 0.00000 35 5 O 1S -0.13063 -0.15224 0.02008 0.07014 0.02769 36 2S 0.28333 0.33491 -0.04852 -0.16608 -0.06523 37 2PX 0.02428 0.03385 0.15755 -0.11115 0.25564 38 2PY -0.08796 -0.06287 0.03190 -0.08964 0.05695 39 2PZ 0.00000 0.00001 0.00000 0.00002 -0.00002 40 3S 0.28481 0.35730 -0.04868 -0.20787 -0.08186 41 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 42 3PY -0.05353 -0.03886 0.01257 -0.05194 0.02363 43 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 44 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 45 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 46 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 47 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 51 2S 0.10914 0.08548 0.26362 0.14011 0.20416 52 2PX -0.07578 -0.07513 0.00200 0.11803 0.00035 53 2PY -0.00911 0.04843 -0.07966 -0.16707 0.14818 54 2PZ 0.00000 0.00000 0.00001 0.00003 0.00001 55 3S 0.03808 -0.01423 0.17368 0.11070 0.17621 56 3PX 0.00570 0.03776 0.01181 0.03340 0.02000 57 3PY 0.00249 0.02815 -0.00845 -0.02820 0.03958 58 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 60 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 61 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 62 4XY -0.00274 -0.00764 0.00260 0.01235 0.00150 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 66 2S -0.00538 -0.01507 0.01192 0.01194 0.05179 67 8 C 1S -0.05906 0.04458 -0.13111 -0.06930 0.09835 68 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 69 2PX -0.07578 0.07513 0.00200 0.11805 -0.00034 70 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 71 2PZ -0.00003 0.00004 -0.00002 0.00006 0.00003 72 3S 0.03808 0.01423 0.17369 0.11069 -0.17621 73 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 74 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 75 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 76 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 77 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 78 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 79 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 80 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 81 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 82 9 H 1S 0.01212 -0.01367 0.07080 0.04647 -0.12714 83 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 O 1S 0.03053 0.00002 -0.01638 -0.02823 -0.04716 2 2S -0.07044 -0.00004 0.03638 0.06155 0.09317 3 2PX 0.00477 0.00008 0.25690 -0.28532 -0.10996 4 2PY 0.20523 -0.00009 -0.02777 0.02866 -0.26739 5 2PZ 0.00006 0.23594 -0.00003 0.00006 -0.00028 6 3S -0.09881 -0.00013 0.08085 0.12646 0.22052 7 3PX 0.01055 0.00003 0.13108 -0.15472 -0.07547 8 3PY 0.12104 -0.00007 -0.00649 0.01219 -0.16403 9 3PZ 0.00003 0.13760 -0.00002 0.00004 -0.00018 10 4XX -0.01190 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0.00211 12 4ZZ 0.22247 -0.00120 -0.16522 0.06256 0.00001 13 4XY 0.10175 -0.00140 -0.36048 0.18546 -0.01342 14 4XZ 0.00044 0.20858 -0.00058 0.00024 -0.00291 15 4YZ -0.00093 -0.49182 0.00131 -0.00042 0.00100 16 2 C 1S -0.05398 0.00011 0.00000 -0.04201 -0.03179 17 2S -0.35368 0.00026 0.00004 0.06667 -0.57974 18 2PX 0.04081 -0.00021 0.00003 0.22920 -0.03696 19 2PY 0.00000 0.00068 0.33523 -0.00003 0.00001 20 2PZ 0.00017 0.13905 -0.00021 0.00011 -0.00002 21 3S 1.83428 -0.00344 -0.00005 1.42027 1.36849 22 3PX 0.48943 0.00000 -0.00005 -0.17477 0.91177 23 3PY -0.00004 -0.00088 -0.16674 0.00000 -0.00004 24 3PZ 0.00277 1.36265 -0.00296 0.00133 -0.00026 25 4XX 0.39957 -0.00117 -0.00007 -0.34633 0.38313 26 4YY -0.54032 0.00132 0.00004 -0.10740 0.37779 27 4ZZ 0.17726 -0.00031 0.00002 0.50433 -0.74359 28 4XY -0.00005 -0.00134 -0.67725 0.00005 -0.00001 29 4XZ -0.00108 -0.56357 0.00106 -0.00045 -0.00220 30 4YZ -0.00021 0.00004 0.00036 0.00009 0.00191 31 3 H 1S -0.33759 0.64821 -0.00141 -0.36213 0.21088 32 2S -0.09127 0.31235 -0.00065 -0.14909 -0.06479 33 4 H 1S -0.34008 -0.64649 0.00140 -0.36371 0.20945 34 2S -0.09275 -0.31199 0.00065 -0.14947 -0.06429 35 5 O 1S 0.00900 -0.00011 -0.02419 0.02083 0.02227 36 2S 0.52239 -0.00065 0.08338 0.30159 -0.16844 37 2PX 0.06369 0.00001 -0.21666 -0.27469 0.04886 38 2PY -0.14233 -0.00016 -0.13891 -0.07468 0.13027 39 2PZ 0.00038 0.18571 -0.00035 0.00021 0.00017 40 3S -1.15665 0.00323 0.31410 -0.90136 -0.05292 41 3PX -0.05299 0.00032 0.37451 0.43815 0.27597 42 3PY 0.38902 -0.00075 -0.01002 0.37273 0.01611 43 3PZ -0.00106 -0.55111 0.00108 -0.00063 -0.00082 44 4XX -0.12056 -0.00012 -0.19999 -0.00221 0.03935 45 4YY 0.17586 -0.00034 0.01767 0.08339 0.00211 46 4ZZ 0.22249 -0.00014 0.16522 0.06255 0.00004 47 4XY -0.10174 -0.00018 -0.36048 -0.18543 0.01340 48 4XZ 0.00044 0.20864 -0.00029 0.00037 -0.00167 49 4YZ 0.00096 0.49183 -0.00087 0.00063 0.00039 50 6 C 1S 0.01490 -0.00001 0.00822 0.00999 0.05039 51 2S 0.32546 -0.00069 -0.12435 0.15406 0.44074 52 2PX 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3PY 0.06375 0.00064 -0.00031 0.00027 0.00064 9 3PZ 0.00164 0.16240 0.09639 -0.34889 -0.28850 10 4XX 0.24182 -0.00159 -0.00146 0.00018 0.00033 11 4YY 0.04341 -0.00064 -0.00014 0.00043 0.00042 12 4ZZ -0.30748 0.00188 0.00180 -0.00068 -0.00098 13 4XY 0.05991 -0.00006 -0.00079 -0.00001 0.00023 14 4XZ 0.00249 -0.26876 0.64148 -0.21290 -0.16046 15 4YZ 0.00164 0.32982 -0.09398 -0.44786 -0.52055 16 2 C 1S 0.00000 0.00011 -0.00009 0.00000 0.00000 17 2S 0.00002 0.00145 -0.00219 0.00009 -0.00009 18 2PX 0.00000 -0.00007 -0.00026 0.00000 -0.00013 19 2PY 0.05695 -0.00019 -0.00044 0.00011 0.00012 20 2PZ 0.00009 -0.00001 0.00380 0.00000 -0.03560 21 3S -0.00008 -0.00464 0.00440 -0.00019 -0.00018 22 3PX -0.00004 -0.00222 0.00310 -0.00013 -0.00024 23 3PY -0.02609 0.00033 0.00010 0.00011 0.00006 24 3PZ 0.00069 -0.00008 0.16349 0.00001 0.17066 25 4XX -0.00003 -0.00061 0.00155 -0.00003 0.00025 26 4YY 0.00001 -0.00137 0.00147 0.00002 0.00009 27 4ZZ 0.00002 0.00192 -0.00290 -0.00004 -0.00031 28 4XY -0.08314 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0.26839 0.64165 0.21288 -0.16044 49 4YZ 0.00239 0.32972 0.09411 -0.44787 0.52056 50 6 C 1S 0.04450 -0.00039 -0.00005 0.00002 0.00003 51 2S 0.57486 -0.00439 -0.00173 0.00033 0.00018 52 2PX -0.24107 0.00158 0.00130 -0.00014 -0.00001 53 2PY 0.02772 0.00019 -0.00125 0.00005 -0.00010 54 2PZ -0.00091 -0.08015 -0.07441 -0.09893 0.04850 55 3S -2.45689 0.01807 0.01071 -0.00117 -0.00081 56 3PX 1.04126 -0.00843 -0.00368 0.00074 0.00056 57 3PY 1.12737 -0.00895 -0.00448 0.00080 0.00041 58 3PZ -0.00137 -0.15627 -0.11437 -0.39307 0.09210 59 4XX -0.49351 0.00248 0.00300 -0.00012 -0.00024 60 4YY -0.01318 0.00131 -0.00150 -0.00017 -0.00016 61 4ZZ 0.58785 -0.00456 -0.00130 0.00027 0.00043 62 4XY 0.08048 -0.00063 -0.00052 -0.00002 -0.00002 63 4XZ 0.00224 -0.00121 0.41625 0.52882 -0.29342 64 4YZ 0.00192 0.55935 -0.18389 0.42259 0.05532 65 7 H 1S 0.08391 -0.00047 -0.00006 -0.00005 0.00014 66 2S -0.38856 0.00335 0.00116 -0.00034 -0.00031 67 8 C 1S -0.04451 0.00017 0.00044 -0.00001 0.00003 68 2S -0.57489 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0.00024 0.00000 82 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 83 2S 0.00005 0.00020 0.00000 0.00000 0.00001 66 67 68 69 70 66 2S 0.11903 67 8 C 1S 0.00023 2.05160 68 2S -0.00380 -0.01433 0.33366 69 2PX -0.00084 0.00000 0.00000 0.34318 70 2PY -0.00753 0.00000 0.00000 0.00000 0.43229 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.01301 -0.02625 0.19850 0.00000 0.00000 73 3PX -0.00080 0.00000 0.00000 0.04658 0.00000 74 3PY -0.00827 0.00000 0.00000 0.00000 0.05787 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00050 -0.00142 -0.00048 0.00000 0.00000 77 4YY -0.00035 -0.00153 0.00104 0.00000 0.00000 78 4ZZ 0.00005 -0.00086 -0.01279 0.00000 0.00000 79 4XY 0.00020 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 -0.00235 0.03787 0.05138 0.04715 83 2S 0.00079 -0.00170 0.02055 0.02807 0.02790 71 72 73 74 75 71 2PZ 0.39660 72 3S 0.00000 0.22209 73 3PX 0.00000 0.00000 0.03434 74 3PY 0.00000 0.00000 0.00000 0.03244 75 3PZ 0.15088 0.00000 0.00000 0.00000 0.17977 76 4XX 0.00000 -0.00200 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00178 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00690 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.04966 0.02322 0.01565 0.00000 83 2S 0.00000 0.03818 0.01629 0.01411 0.00000 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00040 0.00111 78 4ZZ -0.00008 0.00008 0.00119 79 4XY 0.00000 0.00000 0.00000 0.00272 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00126 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00065 0.00048 -0.00071 0.00483 0.00000 83 2S 0.00081 0.00035 -0.00052 0.00092 0.00000 81 82 83 81 4YZ 0.00117 82 9 H 1S 0.00000 0.21350 83 2S 0.00000 0.09842 0.11904 Gross orbital populations: 1 1 1 O 1S 1.99237 2 2S 0.90166 3 2PX 0.81652 4 2PY 0.95715 5 2PZ 1.13825 6 3S 1.00015 7 3PX 0.40190 8 3PY 0.56071 9 3PZ 0.69321 10 4XX 0.01052 11 4YY 0.00015 12 4ZZ -0.01463 13 4XY 0.01100 14 4XZ 0.00467 15 4YZ 0.00377 16 2 C 1S 1.99192 17 2S 0.71028 18 2PX 0.66454 19 2PY 0.52890 20 2PZ 0.78820 21 3S 0.45776 22 3PX 0.17376 23 3PY 0.09750 24 3PZ 0.30554 25 4XX 0.00400 26 4YY 0.00326 27 4ZZ 0.00679 28 4XY 0.02538 29 4XZ 0.02358 30 4YZ 0.01033 31 3 H 1S 0.54037 32 2S 0.31281 33 4 H 1S 0.54037 34 2S 0.31287 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81651 38 2PY 0.95716 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40189 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 C 1S 1.99164 51 2S 0.70734 52 2PX 0.62357 53 2PY 0.77072 54 2PZ 0.64676 55 3S 0.44673 56 3PX 0.11215 57 3PY 0.16160 58 3PZ 0.44323 59 4XX 0.01375 60 4YY 0.00876 61 4ZZ -0.02655 62 4XY 0.02049 63 4XZ 0.00906 64 4YZ 0.00919 65 7 H 1S 0.52711 66 2S 0.30798 67 8 C 1S 1.99164 68 2S 0.70734 69 2PX 0.62356 70 2PY 0.77073 71 2PZ 0.64676 72 3S 0.44673 73 3PX 0.11214 74 3PY 0.16161 75 3PZ 0.44323 76 4XX 0.01375 77 4YY 0.00876 78 4ZZ -0.02655 79 4XY 0.02048 80 4XZ 0.00906 81 4YZ 0.00919 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165639 0.263302 -0.042470 -0.042513 -0.040068 -0.044222 2 C 0.263302 4.648230 0.362045 0.362004 0.263304 -0.059905 3 H -0.042470 0.362045 0.638830 -0.072934 -0.042465 0.005245 4 H -0.042513 0.362004 -0.072934 0.639007 -0.042516 0.005263 5 O -0.040068 0.263304 -0.042465 -0.042516 8.165643 0.249930 6 C -0.044222 -0.059905 0.005245 0.005263 0.249930 4.815481 7 H 0.002725 0.006326 -0.000163 -0.000162 -0.034932 0.372818 8 C 0.249934 -0.059905 0.005257 0.005251 -0.044223 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041709 7 8 9 1 O 0.002725 0.249934 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000163 0.005257 -0.000162 4 H -0.000162 0.005251 -0.000162 5 O -0.034932 -0.044223 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529373 -0.041709 0.000813 8 C -0.041709 4.815481 0.372818 9 H 0.000813 0.372818 0.529376 Mulliken charges: 1 1 O -0.477393 2 C 0.208272 3 H 0.146817 4 H 0.146765 5 O -0.477397 6 C 0.061560 7 H 0.164911 8 C 0.061557 9 H 0.164909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477393 2 C 0.501854 5 O -0.477397 6 C 0.226470 8 C 0.226465 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0005 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0005 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0009 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0007 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0001 YYZ= 0.0010 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9853 ZZZZ= -33.6552 XXXY= 0.0012 XXXZ= 0.0042 YYYX= -0.0008 YYYZ= -0.0100 ZZZX= -0.0033 ZZZY= -0.0089 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0035 YYXZ= -0.0005 ZZXY= 0.0001 N-N= 1.773465410465D+02 E-N=-9.797047043679D+02 KE= 2.647843094385D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026827 2 O -19.176721 29.026989 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295343 7 O -1.013733 2.786320 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614699 1.770096 11 O -0.538741 1.341623 12 O -0.501862 1.253869 13 O -0.451662 1.616612 14 O -0.443384 1.787931 15 O -0.389207 2.026137 16 O -0.357473 2.535427 17 O -0.353814 1.352001 18 O -0.347466 2.236405 19 O -0.191976 1.995305 20 V 0.042419 1.664940 21 V 0.112056 1.840106 22 V 0.118616 1.008535 23 V 0.129508 1.348545 24 V 0.143846 1.909481 25 V 0.165973 1.422612 26 V 0.167023 1.107939 27 V 0.190028 2.555737 28 V 0.327813 1.716737 29 V 0.391419 2.440682 30 V 0.483861 1.792970 31 V 0.518110 1.930684 32 V 0.526154 2.582195 33 V 0.546606 2.673573 34 V 0.585894 1.861137 35 V 0.605872 2.605327 36 V 0.622588 2.152747 37 V 0.670710 2.040775 38 V 0.730505 2.069404 39 V 0.813395 2.640257 40 V 0.813475 2.564436 41 V 0.829086 2.799634 42 V 0.868554 2.450713 43 V 0.899616 2.675310 44 V 0.970042 3.538363 45 V 1.000431 2.407175 46 V 1.032084 2.468175 47 V 1.058352 2.711894 48 V 1.064793 3.192312 49 V 1.137060 2.683799 50 V 1.212422 2.708589 51 V 1.344268 3.220570 52 V 1.389425 2.541249 53 V 1.401978 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854726 56 V 1.575883 2.707608 57 V 1.694894 2.857711 58 V 1.704699 2.715779 59 V 1.892675 3.538113 60 V 1.908058 3.769508 61 V 1.935332 3.487315 62 V 1.973123 3.349176 63 V 1.981752 3.725555 64 V 2.041031 3.725989 65 V 2.185632 3.700325 66 V 2.202677 3.900774 67 V 2.212773 3.449363 68 V 2.219681 3.422888 69 V 2.368027 3.618268 70 V 2.426292 3.728120 71 V 2.547936 4.371550 72 V 2.550061 3.799397 73 V 2.673933 4.398910 74 V 2.730933 4.887184 75 V 2.736045 4.359419 76 V 2.857941 4.565463 77 V 2.906013 4.700549 78 V 3.104387 4.803465 79 V 3.928346 10.624487 80 V 4.016959 11.007294 81 V 4.148086 10.351244 82 V 4.294239 10.115828 83 V 4.342262 10.010255 Total kinetic energy from orbitals= 2.647843094385D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C3H4O2|JDN15|06-Ma r-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|O,0.3139180255,-1.1 569395496,0.0005063598|C,1.1557872654,-0.0000808953,-0.0001209183|H,1. 7844983506,0.0001178327,0.9014315046|H,1.7837636239,-0.0004095815,-0.9 022111105|O,0.3141252782,1.1569355443,-0.000042713|C,-0.9830588526,0.6 644205195,-0.0000580659|H,-1.7768979181,1.3941445711,-0.0001631866|C,- 0.9831710653,-0.664184692,-0.0001201059|H,-1.7771447075,-1.3937627493, -0.0002357643||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD =1.803e-009|RMSF=1.540e-004|Dipole=-0.2301208,0.0000157,-0.0003075|Qua drupole=3.4956596,-2.296288,-1.1993716,-0.0005834,0.0004012,0.0010803| PG=C01 [X(C3H4O2)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 18:11:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.3139180255,-1.1569395496,0.0005063598 C,0,1.1557872654,-0.0000808953,-0.0001209183 H,0,1.7844983506,0.0001178327,0.9014315046 H,0,1.7837636239,-0.0004095815,-0.9022111105 O,0,0.3141252782,1.1569355443,-0.000042713 C,0,-0.9830588526,0.6644205195,-0.0000580659 H,0,-1.7768979181,1.3941445711,-0.0001631866 C,0,-0.9831710653,-0.664184692,-0.0001201059 H,0,-1.7771447075,-1.3937627493,-0.0002357643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4308 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0783 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3286 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.2427 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 109.6554 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.6512 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.9222 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 110.2663 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 109.6516 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 109.6564 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 105.2429 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 116.6189 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 110.7956 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.5854 calculate D2E/DX2 analytically ! ! A12 A(1,8,6) 110.7966 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 116.6188 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.5846 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 119.4407 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -119.3539 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 0.0451 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) -0.0458 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.973 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,6) -0.0289 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,6) -119.4269 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,6) 119.3668 calculate D2E/DX2 analytically ! ! D9 D(2,5,6,7) -179.9907 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,8) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(5,6,8,1) 0.029 calculate D2E/DX2 analytically ! ! D12 D(5,6,8,9) -179.9938 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,1) -179.9814 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -0.0042 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 8 0 0.313918 -1.156940 0.000506 2 6 0 1.155787 -0.000081 -0.000121 3 1 0 1.784498 0.000118 0.901432 4 1 0 1.783764 -0.000410 -0.902211 5 8 0 0.314125 1.156936 -0.000043 6 6 0 -0.983059 0.664421 -0.000058 7 1 0 -1.776898 1.394145 -0.000163 8 6 0 -0.983171 -0.664185 -0.000120 9 1 0 -1.777145 -1.393763 -0.000236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430757 0.000000 3 H 2.076789 1.099124 0.000000 4 H 2.076754 1.099146 1.803643 0.000000 5 O 2.313875 1.430763 2.076747 2.076823 0.000000 6 C 2.235957 2.239693 2.985524 2.985161 1.387537 7 H 3.298415 3.247231 3.929342 3.928967 2.104435 8 C 1.387533 2.239682 2.985647 2.985011 2.235946 9 H 2.104431 3.247220 3.929530 3.928748 3.298404 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328605 2.206065 0.000000 9 H 2.206058 2.787907 1.078276 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 8 0 -0.309450 -1.156922 -0.000487 2 6 0 -1.151158 0.000054 0.000140 3 1 0 -1.779869 0.000340 -0.901412 4 1 0 -1.779134 -0.000188 0.902230 5 8 0 -0.309335 1.156953 0.000062 6 6 0 0.987781 0.664257 0.000077 7 1 0 1.781721 1.393870 0.000183 8 6 0 0.987708 -0.664348 0.000139 9 1 0 1.781580 -1.394037 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975445 8.5707429 4.4927833 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 -0.584775802860 -2.186266553863 -0.000920276437 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 O1 Shell 2 SP 3 bf 2 - 5 -0.584775802860 -2.186266553863 -0.000920276437 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 O1 Shell 3 SP 1 bf 6 - 9 -0.584775802860 -2.186266553863 -0.000920276437 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.584775802860 -2.186266553863 -0.000920276437 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.175373473230 0.000101132035 0.000265107250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.175373473230 0.000101132035 0.000265107250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.175373473230 0.000101132035 0.000265107250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.175373473230 0.000101132035 0.000265107250 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.363465176990 0.000642222101 -1.703422066444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.363465176990 0.000642222101 -1.703422066444 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.362076883762 -0.000354639722 1.704968517745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.362076883762 -0.000354639722 1.704968517745 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.584558177469 2.186323691501 0.000117320658 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -0.584558177469 2.186323691501 0.000117320658 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -0.584558177469 2.186323691501 0.000117320658 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.584558177469 2.186323691501 0.000117320658 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.866634863617 1.255263620211 0.000146333459 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.866634863617 1.255263620211 0.000146333459 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.866634863617 1.255263620211 0.000146333459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.866634863617 1.255263620211 0.000146333459 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.366965423220 2.634033187953 0.000344982788 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 3.366965423220 2.634033187953 0.000344982788 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 1.866497074300 -1.255436373274 0.000263572167 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 C8 Shell 24 SP 3 bf 68 - 71 1.866497074300 -1.255436373274 0.000263572167 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 C8 Shell 25 SP 1 bf 72 - 75 1.866497074300 -1.255436373274 0.000263572167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 1.866497074300 -1.255436373274 0.000263572167 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.366697692045 -2.634348145269 0.000482134888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.366697692045 -2.634348145269 0.000482134888 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3465410465 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\DioxoleDFTJ.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=7023223. 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) = -267.110218568 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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. 22 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= 2.25D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 161 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 -0.64968 -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 -- 0.81348 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 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 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 O 1S 0.80330 0.58327 -0.00006 0.00005 0.00005 2 2S 0.02082 0.01521 0.00004 0.00046 -0.00009 3 2PX 0.00024 0.00015 0.00010 -0.00004 0.00002 4 2PY 0.00074 0.00052 0.00001 0.00007 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01068 0.00736 0.00105 -0.00194 -0.00059 7 3PX 0.00027 0.00009 -0.00057 -0.00030 0.00082 8 3PY 0.00029 0.00029 -0.00053 -0.00107 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00663 -0.00481 -0.00021 -0.00018 0.00054 11 4YY -0.00665 -0.00486 -0.00053 0.00014 0.00014 12 4ZZ -0.00660 -0.00474 0.00013 0.00045 -0.00019 13 4XY 0.00002 0.00000 0.00025 -0.00011 0.00030 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 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 17 2S 0.00006 0.00035 0.04858 -0.00047 0.00000 18 2PX 0.00004 0.00027 0.00103 0.00018 0.00000 19 2PY -0.00042 0.00007 0.00000 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00276 -0.01331 0.00274 0.00000 22 3PX -0.00013 -0.00081 -0.00030 0.00180 0.00000 23 3PY 0.00120 -0.00019 0.00000 0.00000 -0.00042 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00018 -0.00871 0.00030 0.00000 26 4YY 0.00006 0.00039 -0.00872 0.00005 0.00000 27 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 28 4XY -0.00020 0.00003 0.00000 0.00000 0.00004 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 H 1S 0.00002 0.00015 -0.00014 -0.00012 0.00000 32 2S 0.00001 0.00005 0.00262 0.00011 0.00000 33 4 H 1S 0.00002 0.00015 -0.00014 -0.00012 0.00000 34 2S 0.00001 0.00005 0.00262 0.00011 0.00000 35 5 O 1S -0.58325 0.80331 -0.00006 0.00005 -0.00005 36 2S -0.01509 0.02091 0.00004 0.00046 0.00009 37 2PX -0.00018 0.00022 0.00010 -0.00004 -0.00002 38 2PY 0.00055 -0.00072 -0.00001 -0.00007 0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00788 0.01031 0.00105 -0.00194 0.00059 41 3PX -0.00023 0.00017 -0.00057 -0.00030 -0.00082 42 3PY 0.00019 -0.00036 0.00053 0.00107 0.00015 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00482 -0.00663 -0.00021 -0.00018 -0.00054 45 4YY 0.00481 -0.00668 -0.00053 0.00014 -0.00014 46 4ZZ 0.00481 -0.00655 0.00013 0.00045 0.00019 47 4XY 0.00002 -0.00001 -0.00025 0.00011 0.00030 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00001 -0.00001 -0.00009 0.70178 0.70218 51 2S -0.00014 0.00025 -0.00033 0.03424 0.03498 52 2PX 0.00027 -0.00024 -0.00005 -0.00077 -0.00079 53 2PY -0.00005 0.00015 0.00016 0.00045 -0.00009 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00159 -0.00147 0.00051 -0.00463 -0.01152 56 3PX -0.00157 0.00069 -0.00113 0.00008 -0.00015 57 3PY 0.00005 -0.00054 -0.00081 -0.00019 0.00287 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00011 0.00006 0.00018 -0.00652 -0.00616 60 4YY -0.00015 0.00000 -0.00001 -0.00659 -0.00628 61 4ZZ -0.00004 -0.00001 -0.00013 -0.00698 -0.00680 62 4XY 0.00002 -0.00011 0.00002 -0.00002 0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00003 0.00012 0.00008 -0.00043 -0.00031 66 2S 0.00030 0.00008 0.00067 0.00120 0.00119 67 8 C 1S 0.00001 -0.00001 -0.00009 0.70183 -0.70212 68 2S 0.00021 0.00020 -0.00033 0.03424 -0.03498 69 2PX -0.00033 -0.00015 -0.00005 -0.00077 0.00079 70 2PY -0.00010 -0.00012 -0.00016 -0.00045 -0.00009 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00197 -0.00091 0.00051 -0.00463 0.01152 73 3PX 0.00171 0.00017 -0.00113 0.00008 0.00015 74 3PY 0.00021 0.00050 0.00081 0.00019 0.00287 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00012 0.00002 0.00018 -0.00652 0.00616 77 4YY 0.00014 -0.00005 -0.00001 -0.00659 0.00628 78 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 79 4XY 0.00006 0.00010 -0.00002 0.00002 0.00003 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 83 2S -0.00026 0.00017 0.00067 0.00120 -0.00119 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 O 1S -0.13064 0.15223 0.02007 0.07014 -0.02769 2 2S 0.28334 -0.33490 -0.04852 -0.16608 0.06524 3 2PX 0.02429 -0.03386 0.15755 -0.11116 -0.25563 4 2PY 0.08796 -0.06286 -0.03192 0.08966 0.05697 5 2PZ 0.00006 -0.00006 0.00000 0.00004 -0.00002 6 3S 0.28483 -0.35729 -0.04868 -0.20787 0.08187 7 3PX 0.00830 -0.02406 0.07440 -0.04170 -0.12167 8 3PY 0.05353 -0.03885 -0.01258 0.05195 0.02364 9 3PZ 0.00003 -0.00004 0.00000 0.00002 -0.00001 10 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 11 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 12 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 13 4XY -0.00054 -0.00170 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0.00024 0.00036 -0.00019 25 4XX -0.36541 0.00257 0.00010 -0.00036 0.50294 26 4YY -0.09428 0.00029 -0.00011 0.00043 -0.59081 27 4ZZ 0.63614 -0.00397 0.00001 -0.00006 0.08268 28 4XY 0.00001 0.00011 0.85208 0.03454 -0.00009 29 4XZ -0.00001 -0.00004 0.00006 0.00004 -0.00026 30 4YZ -0.00258 -0.37445 -0.00020 -0.00013 -0.00012 31 3 H 1S -0.00787 0.00000 0.00007 0.00011 -0.08561 32 2S 0.17990 -0.00100 0.00001 0.00007 0.12093 33 4 H 1S -0.00835 -0.00002 -0.00008 0.00001 -0.08568 34 2S 0.18002 -0.00099 0.00001 -0.00024 0.12107 35 5 O 1S -0.06694 0.00041 0.05766 0.01284 -0.04241 36 2S -0.89016 0.00530 0.74703 0.58414 -0.12457 37 2PX 0.01102 -0.00009 -0.03709 0.07838 -0.01334 38 2PY 0.06717 -0.00041 -0.00536 -0.07453 -0.09720 39 2PZ 0.00003 0.00702 -0.00001 -0.00001 -0.00002 40 3S 2.90788 -0.01742 -2.44796 -1.69948 0.76672 41 3PX 0.16910 -0.00085 -0.09948 -0.70594 0.46371 42 3PY -1.20301 0.00738 0.94690 0.57505 0.10033 43 3PZ -0.00043 -0.08036 -0.00005 0.00000 0.00019 44 4XX 0.08014 -0.00006 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Eigenvalues -- 2.85794 2.90601 3.10439 3.92835 4.01696 1 1 O 1S 0.00610 0.02283 -0.00704 -0.36281 -0.41882 2 2S 0.08129 -0.01437 -0.15600 -0.26858 -0.51242 3 2PX -0.04056 -0.03312 0.03991 -0.06954 -0.04765 4 2PY 0.02918 -0.01921 0.02625 -0.14282 -0.18821 5 2PZ 0.00000 -0.00002 0.00003 -0.00008 -0.00014 6 3S -0.25154 -0.14622 0.66379 4.14602 5.38606 7 3PX 1.18649 0.63895 1.22876 -0.01784 0.71212 8 3PY -0.37784 -0.09252 -0.20264 0.84175 0.91513 9 3PZ 0.00003 -0.00005 0.00018 0.00037 0.00074 10 4XX 0.18514 0.02788 0.62370 -1.24813 -1.18507 11 4YY -0.16955 0.01556 -0.47540 -1.07087 -1.30138 12 4ZZ 0.05189 0.10923 -0.06589 -1.25267 -1.54839 13 4XY 0.88249 0.68536 0.42880 -0.12657 0.13673 14 4XZ 0.00076 0.00008 0.00068 -0.00002 0.00012 15 4YZ -0.00004 0.00007 -0.00017 0.00013 0.00021 16 2 C 1S -0.08242 0.00000 0.00000 -0.11707 0.00000 17 2S 0.29261 0.00000 0.00001 0.90578 0.00001 18 2PX 0.42691 -0.00002 -0.00001 -0.15626 0.00000 19 2PY -0.00002 -0.45815 -0.36040 0.00001 0.07090 20 2PZ 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0.20147 -0.60804 -0.24933 0.37153 0.31543 61 4ZZ 0.12215 0.00378 -0.18795 0.44494 0.10181 62 4XY 0.10474 0.52431 -0.86256 -0.14224 0.04861 63 4XZ 0.00003 0.00006 0.00007 -0.00007 -0.00007 64 4YZ 0.00012 0.00013 -0.00006 0.00000 -0.00003 65 7 H 1S 0.05365 -0.23032 0.29597 0.03295 0.00221 66 2S -0.02449 0.16143 -0.06737 0.00987 0.64175 67 8 C 1S 0.01080 0.00404 0.03154 0.09759 -0.04615 68 2S -0.20952 -0.00631 -0.24983 -0.65007 0.39989 69 2PX 0.33625 0.27164 0.30557 -0.03833 0.09178 70 2PY 0.06434 0.42190 0.25401 -0.02902 -0.09328 71 2PZ 0.00016 0.00011 0.00019 -0.00006 0.00007 72 3S -0.62007 0.00578 -0.86022 -0.81220 -2.88114 73 3PX 0.36212 0.40379 0.88530 0.36342 2.02558 74 3PY 0.23014 0.22770 0.31111 0.04107 -0.95995 75 3PZ 0.00025 0.00020 0.00039 0.00026 0.00063 76 4XX -0.44954 -0.50243 -0.28990 0.44371 -0.26904 77 4YY 0.20150 0.60794 0.24949 0.37155 -0.31539 78 4ZZ 0.12213 -0.00379 0.18795 0.44496 -0.10176 79 4XY -0.10467 0.52446 -0.86251 0.14224 0.04861 80 4XZ -0.00018 -0.00033 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0.22860 -1.82734 56 3PX 0.18252 0.11753 -0.08467 57 3PY -0.04793 0.21182 0.41457 58 3PZ 0.00002 0.00006 -0.00005 59 4XX -1.31734 -0.31570 1.44865 60 4YY -1.16490 -0.24785 1.67977 61 4ZZ -1.14965 -0.20598 1.19101 62 4XY -0.01519 0.00717 -0.07837 63 4XZ -0.00004 0.00001 0.00003 64 4YZ -0.00002 -0.00002 -0.00003 65 7 H 1S 0.20249 0.00354 -0.14263 66 2S -0.26589 -0.17194 0.30360 67 8 C 1S -0.31032 -0.05173 -0.33260 68 2S 2.03738 0.48675 1.95365 69 2PX 0.13209 0.02824 0.16002 70 2PY 0.14032 0.05613 -0.29062 71 2PZ 0.00004 0.00002 0.00011 72 3S 0.34738 0.22857 1.82733 73 3PX 0.18257 0.11755 0.08472 74 3PY 0.04789 -0.21184 0.41457 75 3PZ 0.00014 -0.00009 0.00000 76 4XX -1.31733 -0.31572 -1.44867 77 4YY -1.16489 -0.24787 -1.67977 78 4ZZ -1.14963 -0.20600 -1.19101 79 4XY 0.01521 -0.00716 -0.07840 80 4XZ -0.00006 -0.00001 -0.00013 81 4YZ 0.00002 -0.00005 -0.00002 82 9 H 1S 0.20249 0.00354 0.14263 83 2S -0.26590 -0.17195 -0.30360 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07541 2 2S -0.17825 0.50624 3 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-0.00407 0.00000 -0.00049 68 2S 0.01759 0.00000 0.05247 0.00000 0.01100 69 2PX 0.00000 0.00544 0.00000 0.00000 0.00000 70 2PY 0.05247 0.00000 0.10579 0.00000 0.03640 71 2PZ 0.00000 0.00000 0.00000 0.04069 0.00000 72 3S 0.01100 0.00000 0.03640 0.00000 -0.01315 73 3PX 0.00000 0.00835 0.00000 0.00000 0.00000 74 3PY 0.01462 0.00000 0.01180 0.00000 0.00567 75 3PZ 0.00000 0.00000 0.00000 0.05414 0.00000 76 4XX -0.00108 0.00000 -0.00244 0.00000 -0.00234 77 4YY 0.00349 0.00000 0.00272 0.00000 0.00277 78 4ZZ -0.00044 0.00000 -0.00100 0.00000 -0.00053 79 4XY 0.00000 0.00185 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00385 0.00000 82 9 H 1S -0.00021 -0.00002 -0.00054 0.00000 -0.00376 83 2S -0.00380 -0.00084 -0.00753 0.00000 -0.01301 56 57 58 59 60 56 3PX 0.03434 57 3PY 0.00000 0.03244 58 3PZ 0.00000 0.00000 0.17977 59 4XX 0.00000 0.00000 0.00000 0.00269 60 4YY 0.00000 0.00000 0.00000 -0.00040 0.00111 61 4ZZ 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 83 2S -0.00080 -0.00827 0.00000 0.00050 -0.00035 61 62 63 64 65 61 4ZZ 0.00119 62 4XY 0.00000 0.00272 63 4XZ 0.00000 0.00000 0.00126 64 4YZ 0.00000 0.00000 0.00000 0.00117 65 7 H 1S -0.00071 0.00483 0.00000 0.00000 0.21350 66 2S -0.00052 0.00092 0.00000 0.00000 0.09842 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00044 0.00000 0.00000 0.00000 -0.00021 69 2PX 0.00000 0.00185 0.00000 0.00000 -0.00002 70 2PY -0.00100 0.00000 0.00000 0.00000 -0.00054 71 2PZ 0.00000 0.00000 0.00000 0.00385 0.00000 72 3S -0.00053 0.00000 0.00000 0.00000 -0.00376 73 3PX 0.00000 0.00039 0.00000 0.00000 -0.00038 74 3PY -0.00049 0.00000 0.00000 0.00000 -0.00322 75 3PZ 0.00000 0.00000 0.00000 0.00229 0.00000 76 4XX 0.00001 0.00000 0.00000 0.00000 0.00001 77 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00040 0.00000 0.00000 0.00005 80 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 82 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 83 2S 0.00005 0.00020 0.00000 0.00000 0.00001 66 67 68 69 70 66 2S 0.11903 67 8 C 1S 0.00023 2.05160 68 2S -0.00380 -0.01433 0.33366 69 2PX -0.00084 0.00000 0.00000 0.34318 70 2PY -0.00753 0.00000 0.00000 0.00000 0.43229 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.01301 -0.02625 0.19850 0.00000 0.00000 73 3PX -0.00080 0.00000 0.00000 0.04658 0.00000 74 3PY -0.00827 0.00000 0.00000 0.00000 0.05787 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00050 -0.00142 -0.00048 0.00000 0.00000 77 4YY -0.00035 -0.00153 0.00104 0.00000 0.00000 78 4ZZ 0.00005 -0.00086 -0.01279 0.00000 0.00000 79 4XY 0.00020 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 -0.00235 0.03787 0.05138 0.04715 83 2S 0.00079 -0.00170 0.02055 0.02807 0.02790 71 72 73 74 75 71 2PZ 0.39660 72 3S 0.00000 0.22209 73 3PX 0.00000 0.00000 0.03434 74 3PY 0.00000 0.00000 0.00000 0.03244 75 3PZ 0.15088 0.00000 0.00000 0.00000 0.17977 76 4XX 0.00000 -0.00200 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00178 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00690 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.04966 0.02322 0.01565 0.00000 83 2S 0.00000 0.03818 0.01629 0.01411 0.00000 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00040 0.00111 78 4ZZ -0.00008 0.00008 0.00119 79 4XY 0.00000 0.00000 0.00000 0.00272 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00126 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00065 0.00048 -0.00071 0.00483 0.00000 83 2S 0.00081 0.00035 -0.00052 0.00092 0.00000 81 82 83 81 4YZ 0.00117 82 9 H 1S 0.00000 0.21350 83 2S 0.00000 0.09842 0.11904 Gross orbital populations: 1 1 1 O 1S 1.99237 2 2S 0.90166 3 2PX 0.81652 4 2PY 0.95715 5 2PZ 1.13825 6 3S 1.00015 7 3PX 0.40190 8 3PY 0.56071 9 3PZ 0.69321 10 4XX 0.01052 11 4YY 0.00015 12 4ZZ -0.01463 13 4XY 0.01100 14 4XZ 0.00467 15 4YZ 0.00377 16 2 C 1S 1.99192 17 2S 0.71028 18 2PX 0.66454 19 2PY 0.52890 20 2PZ 0.78820 21 3S 0.45776 22 3PX 0.17376 23 3PY 0.09750 24 3PZ 0.30554 25 4XX 0.00400 26 4YY 0.00326 27 4ZZ 0.00679 28 4XY 0.02538 29 4XZ 0.02358 30 4YZ 0.01033 31 3 H 1S 0.54037 32 2S 0.31281 33 4 H 1S 0.54037 34 2S 0.31287 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81651 38 2PY 0.95716 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40189 42 3PY 0.56072 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 C 1S 1.99164 51 2S 0.70734 52 2PX 0.62357 53 2PY 0.77072 54 2PZ 0.64676 55 3S 0.44673 56 3PX 0.11215 57 3PY 0.16160 58 3PZ 0.44323 59 4XX 0.01375 60 4YY 0.00876 61 4ZZ -0.02655 62 4XY 0.02049 63 4XZ 0.00906 64 4YZ 0.00919 65 7 H 1S 0.52711 66 2S 0.30798 67 8 C 1S 1.99164 68 2S 0.70734 69 2PX 0.62356 70 2PY 0.77073 71 2PZ 0.64676 72 3S 0.44673 73 3PX 0.11214 74 3PY 0.16161 75 3PZ 0.44323 76 4XX 0.01375 77 4YY 0.00876 78 4ZZ -0.02655 79 4XY 0.02048 80 4XZ 0.00906 81 4YZ 0.00919 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165639 0.263302 -0.042470 -0.042513 -0.040068 -0.044222 2 C 0.263302 4.648230 0.362045 0.362004 0.263304 -0.059905 3 H -0.042470 0.362045 0.638830 -0.072934 -0.042465 0.005245 4 H -0.042513 0.362004 -0.072934 0.639007 -0.042516 0.005263 5 O -0.040068 0.263304 -0.042465 -0.042516 8.165643 0.249930 6 C -0.044222 -0.059905 0.005245 0.005263 0.249930 4.815481 7 H 0.002725 0.006326 -0.000163 -0.000162 -0.034932 0.372818 8 C 0.249934 -0.059905 0.005257 0.005251 -0.044223 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041709 7 8 9 1 O 0.002725 0.249934 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000163 0.005257 -0.000162 4 H -0.000162 0.005251 -0.000162 5 O -0.034932 -0.044223 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529373 -0.041709 0.000813 8 C -0.041709 4.815481 0.372818 9 H 0.000813 0.372818 0.529376 Mulliken charges: 1 1 O -0.477393 2 C 0.208272 3 H 0.146817 4 H 0.146765 5 O -0.477397 6 C 0.061560 7 H 0.164911 8 C 0.061557 9 H 0.164909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477393 2 C 0.501854 5 O -0.477397 6 C 0.226470 8 C 0.226465 APT charges: 1 1 O -0.631732 2 C 0.778160 3 H -0.080948 4 H -0.081062 5 O -0.631731 6 C 0.240972 7 H 0.082681 8 C 0.240982 9 H 0.082677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631732 2 C 0.616151 5 O -0.631731 6 C 0.323653 8 C 0.323660 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0008 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0005 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0005 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0009 ZZZ= -0.0022 XYY= 6.3306 XXY= 0.0007 XXZ= -0.0008 XZZ= -3.4844 YZZ= 0.0001 YYZ= 0.0010 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9853 ZZZZ= -33.6552 XXXY= 0.0012 XXXZ= 0.0042 YYYX= -0.0008 YYYZ= -0.0100 ZZZX= -0.0033 ZZZY= -0.0089 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0035 YYXZ= -0.0005 ZZXY= 0.0001 N-N= 1.773465410465D+02 E-N=-9.797047044914D+02 KE= 2.647843095103D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026827 2 O -19.176721 29.026989 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295343 7 O -1.013733 2.786320 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614699 1.770096 11 O -0.538741 1.341623 12 O -0.501862 1.253869 13 O -0.451662 1.616612 14 O -0.443384 1.787931 15 O -0.389207 2.026137 16 O -0.357473 2.535427 17 O -0.353814 1.352001 18 O -0.347466 2.236405 19 O -0.191976 1.995305 20 V 0.042419 1.664940 21 V 0.112056 1.840106 22 V 0.118616 1.008535 23 V 0.129508 1.348545 24 V 0.143846 1.909481 25 V 0.165973 1.422612 26 V 0.167023 1.107939 27 V 0.190028 2.555737 28 V 0.327813 1.716737 29 V 0.391419 2.440682 30 V 0.483861 1.792970 31 V 0.518110 1.930684 32 V 0.526154 2.582195 33 V 0.546606 2.673573 34 V 0.585894 1.861137 35 V 0.605872 2.605327 36 V 0.622588 2.152747 37 V 0.670710 2.040775 38 V 0.730505 2.069404 39 V 0.813395 2.640257 40 V 0.813475 2.564436 41 V 0.829086 2.799634 42 V 0.868554 2.450713 43 V 0.899616 2.675310 44 V 0.970042 3.538363 45 V 1.000431 2.407175 46 V 1.032084 2.468175 47 V 1.058352 2.711894 48 V 1.064793 3.192312 49 V 1.137060 2.683799 50 V 1.212422 2.708589 51 V 1.344268 3.220570 52 V 1.389425 2.541249 53 V 1.401978 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854726 56 V 1.575883 2.707608 57 V 1.694894 2.857711 58 V 1.704699 2.715779 59 V 1.892675 3.538113 60 V 1.908058 3.769508 61 V 1.935332 3.487315 62 V 1.973123 3.349176 63 V 1.981752 3.725555 64 V 2.041031 3.725989 65 V 2.185632 3.700325 66 V 2.202677 3.900774 67 V 2.212773 3.449363 68 V 2.219681 3.422888 69 V 2.368027 3.618268 70 V 2.426292 3.728120 71 V 2.547936 4.371550 72 V 2.550061 3.799397 73 V 2.673933 4.398910 74 V 2.730933 4.887184 75 V 2.736045 4.359419 76 V 2.857941 4.565463 77 V 2.906013 4.700549 78 V 3.104387 4.803465 79 V 3.928346 10.624487 80 V 4.016959 11.007294 81 V 4.148086 10.351244 82 V 4.294239 10.115828 83 V 4.342262 10.010255 Total kinetic energy from orbitals= 2.647843095104D+02 Exact polarizability: 40.348 0.000 37.588 0.000 -0.001 21.920 Approx polarizability: 51.772 0.001 68.671 0.002 -0.001 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 --- -110.4761 -15.4128 -1.4709 0.0009 0.0013 0.0016 Low frequencies --- 10.4390 514.6150 712.6046 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548281 3.9425921 24.0025180 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 -- -110.4623 514.6149 712.6046 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3511 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.02 2 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.02 3 1 0.40 0.00 -0.48 0.00 -0.08 0.00 0.02 0.00 0.01 4 1 -0.40 0.00 -0.48 0.00 0.08 0.00 -0.02 0.00 0.01 5 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 6 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 -0.09 7 1 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 0.70 8 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 9 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 0.70 4 5 6 A A A Frequencies -- 726.1057 777.3079 888.3145 Red. masses -- 8.1049 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2200 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.45 0.00 0.00 0.00 -0.01 0.29 0.16 0.00 2 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 3 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 -0.05 0.00 4 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 5 8 -0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 0.16 0.00 6 6 0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 -0.34 0.00 7 1 -0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 -0.31 0.00 8 6 0.17 0.02 0.00 0.00 0.00 -0.10 0.22 -0.34 0.00 9 1 -0.18 -0.35 0.00 0.00 0.00 0.70 0.28 -0.31 0.00 7 8 9 A A A Frequencies -- 943.5028 1014.5114 1018.8798 Red. masses -- 3.3715 5.5100 5.6540 Frc consts -- 1.7683 3.3413 3.4582 IR Inten -- 105.1337 11.5154 8.7423 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 2 6 0.00 0.31 0.00 0.00 -0.20 0.00 0.49 0.00 0.00 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 5 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 6 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 7 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 8 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 9 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 10 11 12 A A A Frequencies -- 1130.7473 1153.3996 1204.0810 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9296 10.8207 0.0001 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 2 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 3 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 0.71 0.00 4 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 5 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 6 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 8 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1212.9386 1312.9088 1471.5185 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7052 2.1018 9.0088 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 -0.02 0.00 -0.02 0.03 0.00 -0.05 -0.02 0.00 2 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 3 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 -0.66 0.00 4 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 5 8 0.18 0.02 0.00 0.02 0.03 0.00 0.05 -0.02 0.00 6 6 -0.12 0.01 0.00 0.08 -0.06 0.00 -0.06 0.04 0.00 7 1 -0.51 0.42 0.00 -0.41 0.47 0.00 0.12 -0.17 0.00 8 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 0.06 0.04 0.00 9 1 -0.51 -0.42 0.00 0.41 0.47 0.00 -0.12 -0.17 0.00 16 17 18 A A A Frequencies -- 1580.4877 1710.9932 3015.4262 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6754 33.6420 103.5425 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 3 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 0.38 0.00 0.59 4 1 0.57 0.00 0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 5 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.52 -0.04 0.00 0.01 0.00 0.00 8 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.52 0.04 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9099 3302.3247 3327.8371 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5851 1.6364 1.4178 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.05 0.05 0.00 7 1 0.00 0.00 0.00 0.52 0.48 0.00 -0.51 -0.48 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 0.00 0.05 -0.05 0.00 9 1 0.00 0.00 0.00 -0.52 0.48 0.00 -0.51 0.48 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83587 210.56998 401.69780 X 0.00017 1.00000 -0.00005 Y 1.00000 -0.00017 -0.00016 Z 0.00016 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89754 8.57074 4.49278 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: 740.42 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.48 1732.40 1745.15 1888.98 2117.18 2273.97 2461.73 4338.52 4391.01 4751.30 4788.01 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 0.438190D-19 -19.358338 -44.574219 Total V=0 0.141877D+13 12.151912 27.980812 Vib (Bot) 0.389001D-31 -31.410049 -72.324312 Vib (Bot) 1 0.315205D+00 -0.501406 -1.154531 Vib (V=0) 0.125951D+01 0.100200 0.230720 Vib (V=0) 1 0.109106D+01 0.037849 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000181318 0.000162020 -0.000017213 2 6 0.000697771 0.000000682 0.000000844 3 1 -0.000050175 -0.000007434 0.000030954 4 1 -0.000051278 0.000009882 -0.000033136 5 8 -0.000177873 -0.000162110 0.000020914 6 6 -0.000096345 0.000015396 -0.000033572 7 1 -0.000018699 -0.000048397 -0.000006066 8 6 -0.000103584 -0.000017981 0.000031568 9 1 -0.000018497 0.000047942 0.000005707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697771 RMS 0.000153974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368401 RMS 0.000103086 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 0.31850 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: D6 D3 D2 D8 D7 1 0.36933 -0.36933 -0.36920 0.36918 0.36915 D1 D10 D4 D9 D5 1 -0.36912 -0.23243 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 47.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044821 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R2 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R3 2.07704 0.00000 0.00000 -0.00012 -0.00012 2.07693 R4 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07702 R5 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R6 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R7 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R8 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R9 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 A1 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A2 1.91385 0.00007 0.00000 -0.00001 -0.00001 1.91384 A3 1.91378 0.00009 0.00000 0.00007 0.00007 1.91384 A4 1.88360 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A5 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A6 1.91378 0.00009 0.00000 0.00006 0.00006 1.91384 A7 1.91387 0.00007 0.00000 -0.00002 -0.00002 1.91384 A8 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A9 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A10 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A11 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A12 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A13 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A14 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 D1 2.08463 -0.00008 0.00000 -0.00013 -0.00013 2.08450 D2 -2.08312 0.00008 0.00000 0.00117 0.00117 -2.08194 D3 0.00079 -0.00001 0.00000 0.00049 0.00049 0.00128 D4 -0.00080 0.00002 0.00000 -0.00001 -0.00001 -0.00081 D5 3.14112 0.00001 0.00000 -0.00016 -0.00016 3.14096 D6 -0.00050 -0.00001 0.00000 -0.00077 -0.00077 -0.00128 D7 -2.08439 0.00008 0.00000 -0.00011 -0.00011 -2.08450 D8 2.08334 -0.00008 0.00000 -0.00140 -0.00140 2.08195 D9 -3.14143 0.00001 0.00000 0.00047 0.00047 -3.14096 D10 0.00001 0.00002 0.00000 0.00079 0.00079 0.00081 D11 0.00051 -0.00002 0.00000 -0.00051 -0.00051 0.00000 D12 -3.14148 -0.00001 0.00000 -0.00032 -0.00032 3.14138 D13 -3.14127 -0.00001 0.00000 -0.00011 -0.00011 -3.14138 D14 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-6.781996D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4308 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2427 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6554 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.6512 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.9222 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2663 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6516 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6564 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2429 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6189 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7956 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5854 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7966 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6188 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5846 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.4407 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3539 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) 0.0451 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -0.0458 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.973 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) -0.0289 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.4269 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3668 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) -179.9907 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) 0.029 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 180.0062 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) -179.9814 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C3H4O2|JDN15|06-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|O,0.3139180255,-1.1569395496,0.0005 063598|C,1.1557872654,-0.0000808953,-0.0001209183|H,1.7844983506,0.000 1178327,0.9014315046|H,1.7837636239,-0.0004095815,-0.9022111105|O,0.31 41252782,1.1569355443,-0.000042713|C,-0.9830588526,0.6644205195,-0.000 0580659|H,-1.7768979181,1.3941445711,-0.0001631866|C,-0.9831710653,-0. 664184692,-0.0001201059|H,-1.7771447075,-1.3937627493,-0.0002357643||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.853e-010|RMSF =1.540e-004|ZeroPoint=0.0685054|Thermal=0.0721147|Dipole=-0.2301209,0. 0000157,-0.0003075|DipoleDeriv=-1.0268492,0.37396,0.0000334,-0.1541432 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0.16138186,-0.21024984,-0.00001936,0.16549830,0.20573461,-0.00000707,- 0.00000733,-0.00162547,-0.00000146,-0.00000055,0.00180548,-0.00055946, -0.00054649,-0.00019351,0.00055868,0.00054602,-0.00019452,0.00000281,0 .00000561,0.00855519,-0.00000160,-0.00000649,-0.00125648,0.00000017,0. 00000028,-0.00176671,-0.00002676,-0.00000985,-0.02318964,0.00003469,0. 00001881,0.01786565||0.00018132,-0.00016202,0.00001721,-0.00069777,-0. 00000068,-0.00000084,0.00005018,0.00000743,-0.00003095,0.00005128,-0.0 0000988,0.00003314,0.00017787,0.00016211,-0.00002091,0.00009635,-0.000 01540,0.00003357,0.00001870,0.00004840,0.00000607,0.00010358,0.0000179 8,-0.00003157,0.00001850,-0.00004794,-0.00000571|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 18:12:23 2018.