Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_6 31gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00555 0.67276 -0.00016 C 1.00554 -0.67278 -0.00002 C -1.18335 0.00001 -0.00025 H 1.73855 1.45002 -0.00023 H 1.73853 -1.45005 -0.00005 H -1.76028 0.00006 -0.93387 H -1.76134 -0.00003 0.93272 O -0.30763 -1.16665 0.0002 O -0.30761 1.16666 0.0003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,4) 1.0684 estimate D2E/DX2 ! ! R3 R(1,9) 1.403 estimate D2E/DX2 ! ! R4 R(2,5) 1.0684 estimate D2E/DX2 ! ! R5 R(2,8) 1.403 estimate D2E/DX2 ! ! R6 R(3,6) 1.0975 estimate D2E/DX2 ! ! R7 R(3,7) 1.0975 estimate D2E/DX2 ! ! R8 R(3,8) 1.4588 estimate D2E/DX2 ! ! R9 R(3,9) 1.4588 estimate D2E/DX2 ! ! A1 A(2,1,4) 136.6794 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.6111 estimate D2E/DX2 ! ! A3 A(4,1,9) 112.7095 estimate D2E/DX2 ! ! A4 A(1,2,5) 136.6786 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.6114 estimate D2E/DX2 ! ! A6 A(5,2,8) 112.71 estimate D2E/DX2 ! ! A7 A(6,3,7) 116.5068 estimate D2E/DX2 ! ! A8 A(6,3,8) 108.4131 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4136 estimate D2E/DX2 ! ! A10 A(7,3,8) 108.4126 estimate D2E/DX2 ! ! A11 A(7,3,9) 108.4135 estimate D2E/DX2 ! ! A12 A(8,3,9) 106.214 estimate D2E/DX2 ! ! A13 A(2,8,3) 106.2815 estimate D2E/DX2 ! ! A14 A(1,9,3) 106.2819 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0101 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 179.9916 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -179.9861 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0156 estimate D2E/DX2 ! ! D5 D(2,1,9,3) -0.042 estimate D2E/DX2 ! ! D6 D(4,1,9,3) 179.9758 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 0.0177 estimate D2E/DX2 ! ! D8 D(5,2,8,3) -179.981 estimate D2E/DX2 ! ! D9 D(6,3,8,2) 116.2862 estimate D2E/DX2 ! ! D10 D(7,3,8,2) -116.3703 estimate D2E/DX2 ! ! D11 D(9,3,8,2) -0.0422 estimate D2E/DX2 ! ! D12 D(6,3,9,1) -116.2771 estimate D2E/DX2 ! ! D13 D(7,3,9,1) 116.3785 estimate D2E/DX2 ! ! D14 D(8,3,9,1) 0.0509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005553 0.672763 -0.000164 2 6 0 1.005539 -0.672781 -0.000017 3 6 0 -1.183346 0.000014 -0.000251 4 1 0 1.738546 1.450020 -0.000233 5 1 0 1.738529 -1.450045 -0.000045 6 1 0 -1.760275 0.000056 -0.933869 7 1 0 -1.761343 -0.000030 0.932718 8 8 0 -0.307633 -1.166652 0.000200 9 8 0 -0.307608 1.166655 0.000302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345544 0.000000 3 C 2.289950 2.289950 0.000000 4 H 1.068367 2.245792 3.261897 0.000000 5 H 2.245789 1.068370 3.261905 2.900065 0.000000 6 H 2.995688 2.995750 1.097492 3.900746 3.900827 7 H 2.996437 2.996369 1.097502 3.901572 3.901499 8 O 2.260068 1.402972 1.458761 3.321720 2.065694 9 O 1.402969 2.260062 1.458756 2.065682 3.321716 6 7 8 9 6 H 0.000000 7 H 1.866587 0.000000 8 O 2.084193 2.084195 0.000000 9 O 2.084195 2.084202 2.333307 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005555 -0.672760 0.000164 2 6 0 1.005537 0.672784 0.000017 3 6 0 -1.183346 -0.000018 0.000251 4 1 0 1.738551 -1.450014 0.000233 5 1 0 1.738524 1.450051 0.000045 6 1 0 -1.760275 -0.000062 0.933869 7 1 0 -1.761343 0.000024 -0.932718 8 8 0 -0.307637 1.166651 -0.000200 9 8 0 -0.307604 -1.166656 -0.000302 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841932 8.3675533 4.3914947 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.900223907134 -1.271331235413 0.000309666438 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.900223907134 -1.271331235413 0.000309666438 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.900223907134 -1.271331235413 0.000309666438 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.900223907134 -1.271331235413 0.000309666438 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.900188703467 1.271378424228 0.000031876696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.900188703467 1.271378424228 0.000031876696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.900188703467 1.271378424228 0.000031876696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.900188703467 1.271378424228 0.000031876696 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.236200108990 -0.000034099474 0.000474072611 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.236200108990 -0.000034099474 0.000474072611 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.236200108990 -0.000034099474 0.000474072611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.236200108990 -0.000034099474 0.000474072611 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.285384987464 -2.740129335021 0.000440057541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.285384987464 -2.740129335021 0.000440057541 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.285334008541 2.740199282403 0.000084789028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.285334008541 2.740199282403 0.000084789028 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.326437916830 -0.000117218638 1.764756405344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.326437916830 -0.000117218638 1.764756405344 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.328456144899 0.000045290866 -1.762581827861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.328456144899 0.000045290866 -1.762581827861 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.581349952591 2.204650822150 -0.000378193875 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.581349952591 2.204650822150 -0.000378193875 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.581349952591 2.204650822150 -0.000378193875 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.581349952591 2.204650822150 -0.000378193875 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.581287540402 -2.204660391607 -0.000570945940 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.581287540402 -2.204660391607 -0.000570945940 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.581287540402 -2.204660391607 -0.000570945940 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.581287540402 -2.204660391607 -0.000570945940 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3473991528 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) = -267.106621630 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -19.17360 -10.29571 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09068 -1.00137 -0.76508 -0.64610 -0.61212 Alpha occ. eigenvalues -- -0.53386 -0.50155 -0.44685 -0.43640 -0.38899 Alpha occ. eigenvalues -- -0.35566 -0.34931 -0.34075 -0.19198 Alpha virt. eigenvalues -- 0.03767 0.10291 0.11414 0.12118 0.14658 Alpha virt. eigenvalues -- 0.15792 0.16654 0.17927 0.32456 0.38301 Alpha virt. eigenvalues -- 0.48024 0.51545 0.52299 0.53604 0.58374 Alpha virt. eigenvalues -- 0.59641 0.62278 0.68285 0.73440 0.81359 Alpha virt. eigenvalues -- 0.82008 0.83615 0.87416 0.89748 0.96951 Alpha virt. eigenvalues -- 0.98994 1.02681 1.05116 1.06930 1.14509 Alpha virt. eigenvalues -- 1.20200 1.36134 1.39302 1.41132 1.45094 Alpha virt. eigenvalues -- 1.53337 1.57862 1.67358 1.71422 1.86904 Alpha virt. eigenvalues -- 1.90635 1.90905 1.93906 1.99406 2.03632 Alpha virt. eigenvalues -- 2.17793 2.17836 2.18709 2.21488 2.34538 Alpha virt. eigenvalues -- 2.38403 2.52184 2.52888 2.67729 2.70593 Alpha virt. eigenvalues -- 2.73192 2.82450 2.87569 3.08709 3.91600 Alpha virt. eigenvalues -- 3.97618 4.13493 4.29653 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17360 -19.17360 -10.29571 -10.23692 -10.23612 1 1 C 1S 0.00001 -0.00001 -0.00011 0.70180 0.70219 2 2S 0.00016 0.00020 -0.00035 0.03411 0.03483 3 2PX -0.00031 -0.00017 -0.00001 -0.00071 -0.00073 4 2PY -0.00009 -0.00013 -0.00016 -0.00044 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00182 -0.00106 0.00043 -0.00468 -0.01162 7 3PX 0.00153 0.00030 -0.00102 0.00015 0.00024 8 3PY 0.00020 0.00051 0.00080 0.00023 -0.00297 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00006 0.00014 -0.00653 -0.00619 11 4YY 0.00014 -0.00003 -0.00002 -0.00658 -0.00616 12 4ZZ 0.00004 -0.00001 -0.00014 -0.00694 -0.00676 13 4XY 0.00006 0.00011 -0.00002 -0.00001 -0.00007 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 -0.00001 -0.00001 -0.00011 0.70187 -0.70212 17 2S -0.00013 0.00022 -0.00035 0.03411 -0.03483 18 2PX 0.00027 -0.00022 -0.00001 -0.00071 0.00073 19 2PY -0.00007 0.00014 0.00016 0.00044 0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00159 -0.00137 0.00043 -0.00468 0.01162 22 3PX -0.00145 0.00057 -0.00102 0.00015 -0.00023 23 3PY 0.00011 -0.00054 -0.00080 -0.00023 -0.00297 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 0.00008 0.00014 -0.00653 0.00619 26 4YY -0.00015 -0.00001 -0.00002 -0.00658 0.00616 27 4ZZ -0.00004 0.00000 -0.00014 -0.00694 0.00676 28 4XY 0.00004 -0.00012 0.00002 0.00001 -0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 32 2S 0.00003 0.00028 0.04847 -0.00051 0.00000 33 2PX 0.00002 0.00026 0.00091 0.00014 0.00000 34 2PY -0.00040 0.00004 0.00000 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00025 -0.00275 -0.01380 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12 4ZZ -0.02645 13 4XY 0.01998 14 4XZ 0.00854 15 4YZ 0.00867 16 2 C 1S 1.99165 17 2S 0.70982 18 2PX 0.61222 19 2PY 0.76884 20 2PZ 0.64383 21 3S 0.45725 22 3PX 0.11468 23 3PY 0.15778 24 3PZ 0.44780 25 4XX 0.01077 26 4YY 0.01116 27 4ZZ -0.02645 28 4XY 0.01998 29 4XZ 0.00854 30 4YZ 0.00867 31 3 C 1S 1.99198 32 2S 0.71445 33 2PX 0.64994 34 2PY 0.51484 35 2PZ 0.79113 36 3S 0.47688 37 3PX 0.17828 38 3PY 0.10649 39 3PZ 0.30077 40 4XX 0.00114 41 4YY 0.00066 42 4ZZ 0.01121 43 4XY 0.02357 44 4XZ 0.02149 45 4YZ 0.00914 46 4 H 1S 0.53011 47 2S 0.30450 48 5 H 1S 0.53011 49 2S 0.30450 50 6 H 1S 0.53836 51 2S 0.30524 52 7 H 1S 0.53835 53 2S 0.30520 54 8 O 1S 1.99242 55 2S 0.90339 56 2PX 0.80769 57 2PY 0.95080 58 2PZ 1.13705 59 3S 1.00789 60 3PX 0.40740 61 3PY 0.56893 62 3PZ 0.70011 63 4XX 0.01066 64 4YY -0.00019 65 4ZZ -0.01525 66 4XY 0.01066 67 4XZ 0.00434 68 4YZ 0.00337 69 9 O 1S 1.99242 70 2S 0.90339 71 2PX 0.80769 72 2PY 0.95081 73 2PZ 1.13705 74 3S 1.00789 75 3PX 0.40740 76 3PY 0.56893 77 3PZ 0.70011 78 4XX 0.01066 79 4YY -0.00019 80 4ZZ -0.01525 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821843 0.621734 -0.055737 0.373801 -0.039741 0.005023 2 C 0.621734 4.821847 -0.055736 -0.039741 0.373801 0.005030 3 C -0.055737 -0.055736 4.663813 0.006292 0.006292 0.360160 4 H 0.373801 -0.039741 0.006292 0.528701 0.000581 -0.000176 5 H -0.039741 0.373801 0.006292 0.000581 0.528702 -0.000176 6 H 0.005023 0.005030 0.360160 -0.000176 -0.000176 0.617879 7 H 0.005023 0.005017 0.360211 -0.000176 -0.000177 -0.061047 8 O -0.041503 0.246106 0.253336 0.002622 -0.037295 -0.041552 9 O 0.246107 -0.041504 0.253339 -0.037295 0.002622 -0.041546 7 8 9 1 C 0.005023 -0.041503 0.246107 2 C 0.005017 0.246106 -0.041504 3 C 0.360211 0.253336 0.253339 4 H -0.000176 0.002622 -0.037295 5 H -0.000177 -0.037295 0.002622 6 H -0.061047 -0.041552 -0.041546 7 H 0.617685 -0.041493 -0.041497 8 O -0.041493 8.187996 -0.038937 9 O -0.041497 -0.038937 8.187990 Mulliken charges: 1 1 C 0.063447 2 C 0.063445 3 C 0.208029 4 H 0.165391 5 H 0.165391 6 H 0.156404 7 H 0.156454 8 O -0.489281 9 O -0.489279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228838 2 C 0.228836 3 C 0.520887 8 O -0.489281 9 O -0.489279 Electronic spatial extent (au): = 302.8094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4473 Y= 0.0000 Z= 0.0010 Tot= 0.4473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0982 YY= -30.8902 ZZ= -29.3180 XY= 0.0001 XZ= 0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6706 YY= -3.1214 ZZ= -1.5492 XY= 0.0001 XZ= 0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4901 YYY= 0.0002 ZZZ= -0.0017 XYY= 6.8267 XXY= -0.0002 XXZ= -0.0018 XZZ= -3.9324 YZZ= -0.0001 YYZ= 0.0009 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4038 YYYY= -158.7251 ZZZZ= -33.6629 XXXY= -0.0003 XXXZ= 0.0084 YYYX= 0.0002 YYYZ= -0.0005 ZZZX= -0.0008 ZZZY= 0.0003 XXYY= -47.7149 XXZZ= -36.4952 YYZZ= -32.9706 XXYZ= -0.0006 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.753473991528D+02 E-N=-9.756977292708D+02 KE= 2.646215197682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173600 29.027898 2 O -19.173597 29.027826 3 O -10.295710 15.889690 4 O -10.236923 15.875322 5 O -10.236121 15.888013 6 O -1.090684 2.291550 7 O -1.001366 2.777679 8 O -0.765079 1.739476 9 O -0.646096 1.928430 10 O -0.612117 1.724602 11 O -0.533863 1.301890 12 O -0.501553 1.205659 13 O -0.446852 1.660546 14 O -0.436397 1.807166 15 O -0.388990 2.025538 16 O -0.355657 1.398252 17 O -0.349314 2.521805 18 O -0.340746 2.228479 19 O -0.191981 1.990939 20 V 0.037671 1.664280 21 V 0.102906 1.948832 22 V 0.114137 1.028503 23 V 0.121180 1.630668 24 V 0.146584 1.774834 25 V 0.157921 1.346919 26 V 0.166536 1.065455 27 V 0.179267 2.418309 28 V 0.324559 1.872232 29 V 0.383008 2.389762 30 V 0.480240 1.824779 31 V 0.515449 2.419495 32 V 0.522985 1.950927 33 V 0.536041 2.561598 34 V 0.583745 1.890432 35 V 0.596413 2.522315 36 V 0.622778 2.149588 37 V 0.682848 2.093500 38 V 0.734401 2.126167 39 V 0.813590 2.615897 40 V 0.820080 2.622683 41 V 0.836148 2.754866 42 V 0.874163 2.484948 43 V 0.897480 2.613182 44 V 0.969514 3.534482 45 V 0.989935 2.258545 46 V 1.026807 2.788559 47 V 1.051160 2.595825 48 V 1.069303 3.151870 49 V 1.145092 2.830595 50 V 1.202004 2.595194 51 V 1.361341 3.180859 52 V 1.393023 2.542793 53 V 1.411325 2.500004 54 V 1.450938 2.692036 55 V 1.533365 2.854754 56 V 1.578619 2.692672 57 V 1.673583 2.901898 58 V 1.714216 2.723402 59 V 1.869040 3.334724 60 V 1.906345 3.536423 61 V 1.909047 3.936394 62 V 1.939061 3.435177 63 V 1.994061 3.354923 64 V 2.036323 3.788078 65 V 2.177932 3.729006 66 V 2.178358 3.845085 67 V 2.187088 3.416173 68 V 2.214880 3.410260 69 V 2.345384 3.592686 70 V 2.384027 3.668361 71 V 2.521838 3.762601 72 V 2.528883 4.279297 73 V 2.677285 4.351366 74 V 2.705934 4.250230 75 V 2.731921 4.859888 76 V 2.824495 4.584442 77 V 2.875695 4.580487 78 V 3.087088 4.786331 79 V 3.916002 10.586974 80 V 3.976181 10.872634 81 V 4.134933 10.245508 82 V 4.296530 10.180126 83 V 4.349723 9.998605 Total kinetic energy from orbitals= 2.646215197682D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019723840 -0.017740519 0.000024537 2 6 -0.019721291 0.017738304 -0.000016056 3 6 0.034817131 -0.000002775 0.000033757 4 1 0.009961924 0.000471900 -0.000001389 5 1 0.009959351 -0.000471196 -0.000004120 6 1 -0.005490716 -0.000001403 0.005640647 7 1 -0.005473245 0.000003108 -0.005666262 8 8 -0.002162709 0.012647767 0.000005718 9 8 -0.002166604 -0.012645186 -0.000016831 ------------------------------------------------------------------- Cartesian Forces: Max 0.034817131 RMS 0.011007921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020469678 RMS 0.006524408 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 0.02641 0.07755 Eigenvalues --- 0.10078 0.11300 0.11673 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33960 0.33961 0.35158 Eigenvalues --- 0.36240 0.37437 0.37437 0.42865 0.44636 Eigenvalues --- 0.53519 RFO step: Lambda=-5.42714202D-03 EMin= 1.06120695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518102 RMS(Int)= 0.00068237 Iteration 2 RMS(Cart)= 0.00064384 RMS(Int)= 0.00023349 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54271 -0.02047 0.00000 -0.03639 -0.03657 2.50614 R2 2.01892 0.00718 0.00000 0.01890 0.01890 2.03782 R3 2.65123 -0.01026 0.00000 -0.02255 -0.02261 2.62862 R4 2.01893 0.00718 0.00000 0.01889 0.01889 2.03782 R5 2.65123 -0.01027 0.00000 -0.02255 -0.02262 2.62862 R6 2.07396 -0.00191 0.00000 -0.00554 -0.00554 2.06842 R7 2.07398 -0.00193 0.00000 -0.00561 -0.00561 2.06837 R8 2.75666 -0.01471 0.00000 -0.03885 -0.03871 2.71795 R9 2.75665 -0.01471 0.00000 -0.03885 -0.03871 2.71794 A1 2.38551 -0.00817 0.00000 -0.04591 -0.04584 2.33966 A2 1.93053 0.00235 0.00000 0.00731 0.00719 1.93772 A3 1.96715 0.00581 0.00000 0.03859 0.03866 2.00581 A4 2.38549 -0.00816 0.00000 -0.04590 -0.04583 2.33966 A5 1.93053 0.00235 0.00000 0.00731 0.00718 1.93771 A6 1.96716 0.00581 0.00000 0.03859 0.03865 2.00581 A7 2.03343 -0.00756 0.00000 -0.07486 -0.07484 1.95859 A8 1.89217 0.00103 0.00000 0.01394 0.01338 1.90554 A9 1.89217 0.00103 0.00000 0.01397 0.01341 1.90558 A10 1.89216 0.00103 0.00000 0.01398 0.01342 1.90557 A11 1.89217 0.00102 0.00000 0.01393 0.01336 1.90554 A12 1.85378 0.00454 0.00000 0.02789 0.02767 1.88145 A13 1.85496 -0.00462 0.00000 -0.02126 -0.02102 1.83395 A14 1.85497 -0.00463 0.00000 -0.02126 -0.02102 1.83395 D1 -0.00018 0.00000 0.00000 0.00012 0.00011 -0.00006 D2 3.14145 0.00000 0.00000 -0.00007 -0.00008 3.14137 D3 -3.14135 0.00000 0.00000 -0.00015 -0.00016 -3.14151 D4 0.00027 -0.00001 0.00000 -0.00035 -0.00035 -0.00008 D5 -0.00073 0.00001 0.00000 0.00025 0.00025 -0.00048 D6 3.14117 0.00000 0.00000 0.00007 0.00006 3.14123 D7 0.00031 0.00001 0.00000 0.00030 0.00029 0.00060 D8 -3.14126 0.00000 0.00000 0.00015 0.00014 -3.14112 D9 2.02958 0.00403 0.00000 0.03728 0.03762 2.06719 D10 -2.03105 -0.00404 0.00000 -0.03754 -0.03788 -2.06892 D11 -0.00074 0.00000 0.00000 -0.00015 -0.00015 -0.00088 D12 -2.02942 -0.00404 0.00000 -0.03746 -0.03780 -2.06721 D13 2.03119 0.00404 0.00000 0.03738 0.03772 2.06890 D14 0.00089 0.00000 0.00000 -0.00005 -0.00005 0.00084 Item Value Threshold Converged? Maximum Force 0.020470 0.000450 NO RMS Force 0.006524 0.000300 NO Maximum Displacement 0.070160 0.001800 NO RMS Displacement 0.025534 0.001200 NO Predicted change in Energy=-2.795283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985888 0.663087 -0.000076 2 6 0 0.985878 -0.663105 -0.000076 3 6 0 -1.159964 0.000011 -0.000227 4 1 0 1.760916 1.412893 -0.000149 5 1 0 1.760897 -1.412920 -0.000198 6 1 0 -1.769754 -0.000047 -0.909192 7 1 0 -1.770836 0.000079 0.907982 8 8 0 -0.312540 -1.162105 0.000340 9 8 0 -0.312523 1.162108 0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326192 0.000000 3 C 2.245964 2.245966 0.000000 4 H 1.078368 2.215954 3.244654 0.000000 5 H 2.215952 1.078368 3.244658 2.825813 0.000000 6 H 2.976543 2.976516 1.094560 3.910038 3.909985 7 H 2.977192 2.977222 1.094536 3.910757 3.910817 8 O 2.239920 1.391003 1.438277 3.306030 2.088552 9 O 1.391004 2.239921 1.438272 2.088550 3.306030 6 7 8 9 6 H 0.000000 7 H 1.817175 0.000000 8 O 2.073909 2.073912 0.000000 9 O 2.073932 2.073882 2.324212 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989781 -0.663109 0.000097 2 6 0 0.989799 0.663084 0.000096 3 6 0 -1.156057 0.000014 0.000248 4 1 0 1.764793 -1.412931 0.000170 5 1 0 1.764835 1.412882 0.000219 6 1 0 -1.765847 0.000085 0.909213 7 1 0 -1.766928 -0.000041 -0.907962 8 8 0 -0.308608 1.162111 -0.000319 9 8 0 -0.308640 -1.162101 -0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931346 8.5019778 4.4746557 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 177.0012332247 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\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000002 0.000013 Ang= 0.00 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) = -267.109879553 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002498794 0.006122129 -0.000004120 2 6 -0.002498864 -0.006121136 0.000003993 3 6 0.008746630 -0.000001125 0.000008501 4 1 0.002036214 -0.002196464 -0.000002907 5 1 0.002036033 0.002196073 0.000001038 6 1 -0.003238899 0.000002735 -0.000238690 7 1 -0.003240127 -0.000003108 0.000230729 8 8 -0.000671801 0.005533847 -0.000001883 9 8 -0.000670391 -0.005532951 0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008746630 RMS 0.003133548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637840 RMS 0.001558829 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= -3.26D-03 DEPred=-2.80D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9382D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02375 0.02619 0.07373 Eigenvalues --- 0.08612 0.11608 0.11962 0.14017 0.16000 Eigenvalues --- 0.22521 0.24561 0.33164 0.33960 0.34719 Eigenvalues --- 0.36260 0.37437 0.37999 0.42846 0.44583 Eigenvalues --- 0.56967 RFO step: Lambda=-3.93632879D-04 EMin= 1.05615832D-02 Quartic linear search produced a step of 0.22441. Iteration 1 RMS(Cart)= 0.01308259 RMS(Int)= 0.00016227 Iteration 2 RMS(Cart)= 0.00014567 RMS(Int)= 0.00006657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50614 0.00121 -0.00821 0.00914 0.00088 2.50702 R2 2.03782 -0.00006 0.00424 -0.00325 0.00099 2.03881 R3 2.62862 -0.00141 -0.00507 0.00011 -0.00498 2.62364 R4 2.03782 -0.00006 0.00424 -0.00325 0.00099 2.03881 R5 2.62862 -0.00141 -0.00508 0.00012 -0.00498 2.62364 R6 2.06842 0.00200 -0.00124 0.00811 0.00686 2.07528 R7 2.06837 0.00200 -0.00126 0.00811 0.00685 2.07522 R8 2.71795 -0.00294 -0.00869 -0.00434 -0.01299 2.70496 R9 2.71794 -0.00294 -0.00869 -0.00434 -0.01299 2.70496 A1 2.33966 -0.00246 -0.01029 -0.01324 -0.02351 2.31615 A2 1.93772 -0.00117 0.00161 -0.00562 -0.00405 1.93367 A3 2.00581 0.00364 0.00867 0.01887 0.02756 2.03336 A4 2.33966 -0.00246 -0.01029 -0.01324 -0.02351 2.31615 A5 1.93771 -0.00117 0.00161 -0.00562 -0.00404 1.93367 A6 2.00581 0.00364 0.00867 0.01886 0.02755 2.03336 A7 1.95859 -0.00254 -0.01680 -0.01620 -0.03297 1.92561 A8 1.90554 0.00078 0.00300 0.00591 0.00875 1.91430 A9 1.90558 0.00078 0.00301 0.00585 0.00870 1.91428 A10 1.90557 0.00078 0.00301 0.00586 0.00871 1.91429 A11 1.90554 0.00078 0.00300 0.00593 0.00877 1.91431 A12 1.88145 -0.00050 0.00621 -0.00709 -0.00095 1.88050 A13 1.83395 0.00143 -0.00472 0.00917 0.00452 1.83847 A14 1.83395 0.00143 -0.00472 0.00917 0.00452 1.83847 D1 -0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00007 D2 3.14137 0.00000 -0.00002 0.00012 0.00010 3.14147 D3 -3.14151 0.00000 -0.00004 0.00015 0.00011 -3.14140 D4 -0.00008 0.00000 -0.00008 0.00030 0.00022 0.00014 D5 -0.00048 0.00000 0.00006 -0.00030 -0.00025 -0.00073 D6 3.14123 0.00000 0.00001 -0.00015 -0.00014 3.14109 D7 0.00060 0.00000 0.00007 -0.00016 -0.00010 0.00051 D8 -3.14112 0.00000 0.00003 -0.00004 -0.00001 -3.14113 D9 2.06719 0.00107 0.00844 0.00620 0.01474 2.08194 D10 -2.06892 -0.00108 -0.00850 -0.00632 -0.01492 -2.08384 D11 -0.00088 0.00000 -0.00003 -0.00003 -0.00006 -0.00094 D12 -2.06721 -0.00107 -0.00848 -0.00607 -0.01465 -2.08187 D13 2.06890 0.00107 0.00846 0.00644 0.01500 2.08391 D14 0.00084 0.00000 -0.00001 0.00019 0.00018 0.00102 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.033709 0.001800 NO RMS Displacement 0.013094 0.001200 NO Predicted change in Energy=-3.260552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984285 0.663323 -0.000123 2 6 0 0.984274 -0.663337 -0.000034 3 6 0 -1.157614 0.000010 -0.000203 4 1 0 1.777113 1.395055 -0.000285 5 1 0 1.777090 -1.395083 -0.000155 6 1 0 -1.784310 0.000037 -0.902023 7 1 0 -1.785515 -0.000010 0.900739 8 8 0 -0.313690 -1.156148 0.000347 9 8 0 -0.313671 1.156153 0.000378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326660 0.000000 3 C 2.242257 2.242256 0.000000 4 H 1.078892 2.205805 3.249427 0.000000 5 H 2.205804 1.078892 3.249426 2.790138 0.000000 6 H 2.986384 2.986420 1.098192 3.929751 3.929795 7 H 2.987199 2.987160 1.098160 3.930696 3.930648 8 O 2.234997 1.388370 1.431402 3.298499 2.104388 9 O 1.388370 2.234996 1.431401 2.104389 3.298497 6 7 8 9 6 H 0.000000 7 H 1.802761 0.000000 8 O 2.076959 2.076928 0.000000 9 O 2.076948 2.076943 2.312301 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988726 -0.663326 0.000173 2 6 0 0.988719 0.663334 0.000084 3 6 0 -1.153171 -0.000005 0.000254 4 1 0 1.781551 -1.395062 0.000335 5 1 0 1.781538 1.395076 0.000205 6 1 0 -1.779867 -0.000029 0.902073 7 1 0 -1.781072 0.000018 -0.900688 8 8 0 -0.309242 1.156150 -0.000297 9 8 0 -0.309232 -1.156152 -0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813481 8.5830501 4.4918956 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 177.3276380496 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\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000007 -0.000009 Ang= 0.00 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) = -267.110210975 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327208 0.002681166 0.000008402 2 6 -0.000326564 -0.002681479 -0.000011431 3 6 0.001505839 -0.000000538 -0.000001305 4 1 -0.000230534 -0.000454342 0.000000754 5 1 -0.000230423 0.000454238 -0.000001054 6 1 -0.000261663 -0.000001932 -0.000493352 7 1 -0.000261820 0.000002377 0.000490515 8 8 0.000066291 0.000034575 0.000008901 9 8 0.000066081 -0.000034065 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681479 RMS 0.000816761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001358 RMS 0.000436747 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= -3.31D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.3051D-01 2.2156D-01 Trust test= 1.02D+00 RLast= 7.39D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02356 0.02607 0.07285 Eigenvalues --- 0.08702 0.11652 0.12009 0.13523 0.16000 Eigenvalues --- 0.22526 0.25248 0.32212 0.33960 0.34734 Eigenvalues --- 0.36250 0.37437 0.38086 0.42826 0.44207 Eigenvalues --- 0.58467 RFO step: Lambda=-1.69135066D-05 EMin= 1.05523370D-02 Quartic linear search produced a step of 0.04836. Iteration 1 RMS(Cart)= 0.00114469 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50702 0.00200 0.00004 0.00363 0.00367 2.51070 R2 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03765 R3 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R4 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03765 R5 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R6 2.07528 0.00055 0.00033 0.00148 0.00182 2.07710 R7 2.07522 0.00055 0.00033 0.00148 0.00181 2.07703 R8 2.70496 -0.00013 -0.00063 -0.00058 -0.00121 2.70374 R9 2.70496 -0.00014 -0.00063 -0.00059 -0.00121 2.70374 A1 2.31615 -0.00013 -0.00114 -0.00097 -0.00210 2.31405 A2 1.93367 -0.00010 -0.00020 0.00028 0.00009 1.93376 A3 2.03336 0.00023 0.00133 0.00068 0.00202 2.03538 A4 2.31615 -0.00013 -0.00114 -0.00096 -0.00210 2.31405 A5 1.93367 -0.00010 -0.00020 0.00028 0.00008 1.93376 A6 2.03336 0.00023 0.00133 0.00068 0.00202 2.03538 A7 1.92561 0.00008 -0.00159 0.00050 -0.00110 1.92451 A8 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A9 1.91428 -0.00021 0.00042 -0.00087 -0.00045 1.91383 A10 1.91429 -0.00022 0.00042 -0.00088 -0.00046 1.91383 A11 1.91431 -0.00022 0.00042 -0.00093 -0.00050 1.91381 A12 1.88050 0.00081 -0.00005 0.00314 0.00309 1.88359 A13 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 A14 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 D1 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D2 3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14135 D3 -3.14140 0.00000 0.00001 -0.00008 -0.00007 -3.14147 D4 0.00014 -0.00001 0.00001 -0.00028 -0.00027 -0.00012 D5 -0.00073 0.00000 -0.00001 0.00014 0.00012 -0.00060 D6 3.14109 0.00000 -0.00001 0.00001 0.00000 3.14108 D7 0.00051 0.00001 0.00000 0.00030 0.00029 0.00080 D8 -3.14113 0.00000 0.00000 0.00013 0.00013 -3.14100 D9 2.08194 0.00009 0.00071 0.00008 0.00079 2.08273 D10 -2.08384 -0.00009 -0.00072 -0.00045 -0.00117 -2.08501 D11 -0.00094 0.00000 0.00000 -0.00021 -0.00021 -0.00115 D12 -2.08187 -0.00009 -0.00071 -0.00021 -0.00092 -2.08279 D13 2.08391 0.00009 0.00073 0.00032 0.00105 2.08495 D14 0.00102 0.00000 0.00001 0.00005 0.00006 0.00108 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-9.173134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983097 0.664294 -0.000074 2 6 0 0.983086 -0.664310 -0.000098 3 6 0 -1.155812 0.000010 -0.000192 4 1 0 1.777006 1.393942 -0.000237 5 1 0 1.776984 -1.393970 -0.000284 6 1 0 -1.783493 -0.000044 -0.902496 7 1 0 -1.784814 0.000073 0.901148 8 8 0 -0.314054 -1.156934 0.000496 9 8 0 -0.314037 1.156939 0.000377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239689 2.239689 0.000000 4 H 1.078275 2.206063 3.247225 0.000000 5 H 2.206062 1.078275 3.247226 2.787913 0.000000 6 H 2.984918 2.984884 1.099153 3.928667 3.928615 7 H 2.985753 2.985787 1.099117 3.929622 3.929675 8 O 2.235950 1.387535 1.430760 3.298409 2.104431 9 O 1.387535 2.235951 1.430759 2.104431 3.298410 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 O 2.076786 2.076770 0.000000 9 O 2.076799 2.076755 2.313873 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 -0.664306 0.000151 2 6 0 0.987748 0.664298 0.000175 3 6 0 -1.151159 0.000004 0.000269 4 1 0 1.781642 -1.393964 0.000315 5 1 0 1.781654 1.393949 0.000361 6 1 0 -1.778840 0.000066 0.902574 7 1 0 -1.780161 -0.000052 -0.901071 8 8 0 -0.309387 1.156938 -0.000418 9 8 0 -0.309398 -1.156935 -0.000300 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975392 8.5707528 4.4927853 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 177.3465654924 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\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000006 0.000004 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) = -267.110218589 A.U. after 8 cycles NFock= 8 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 6 0.000099494 0.000017686 -0.000009667 2 6 0.000099590 -0.000017406 0.000005869 3 6 -0.000696697 -0.000000229 0.000000549 4 1 0.000018873 -0.000048376 -0.000001808 5 1 0.000018832 0.000048399 0.000001418 6 1 0.000050867 0.000002096 -0.000033827 7 1 0.000049942 -0.000002231 0.000029990 8 8 0.000179197 0.000161633 -0.000000981 9 8 0.000179902 -0.000161571 0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696697 RMS 0.000153389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367857 RMS 0.000102730 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= -7.61D-06 DEPred=-9.17D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.3051D-01 2.4902D-02 Trust test= 8.30D-01 RLast= 8.30D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02354 0.02605 0.07264 Eigenvalues --- 0.09037 0.11676 0.12033 0.12624 0.16000 Eigenvalues --- 0.22527 0.28199 0.33685 0.33961 0.35207 Eigenvalues --- 0.36255 0.37437 0.37636 0.42827 0.45210 Eigenvalues --- 0.57574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.91225738D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85569 0.14431 Iteration 1 RMS(Cart)= 0.00037019 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R2 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R3 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R4 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R5 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R6 2.07710 0.00000 -0.00026 0.00027 0.00001 2.07711 R7 2.07703 0.00000 -0.00026 0.00026 0.00000 2.07703 R8 2.70374 0.00013 0.00017 0.00016 0.00034 2.70408 R9 2.70374 0.00013 0.00017 0.00016 0.00034 2.70408 A1 2.31405 -0.00002 0.00030 -0.00041 -0.00010 2.31395 A2 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 2.31405 -0.00002 0.00030 -0.00041 -0.00010 2.31395 A5 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A6 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A8 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A9 1.91383 0.00007 0.00007 -0.00001 0.00006 1.91388 A10 1.91383 0.00007 0.00007 -0.00001 0.00006 1.91389 A11 1.91381 0.00008 0.00007 0.00002 0.00009 1.91390 A12 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A13 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 A14 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 D1 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 D2 3.14135 0.00000 0.00002 0.00004 0.00006 3.14141 D3 -3.14147 0.00000 0.00001 0.00009 0.00010 -3.14137 D4 -0.00012 0.00001 0.00004 0.00015 0.00019 0.00006 D5 -0.00060 -0.00001 -0.00002 -0.00021 -0.00023 -0.00083 D6 3.14108 0.00000 0.00000 -0.00012 -0.00012 3.14097 D7 0.00080 0.00000 -0.00004 -0.00002 -0.00007 0.00073 D8 -3.14100 0.00000 -0.00002 0.00003 0.00001 -3.14099 D9 2.08273 -0.00008 -0.00011 -0.00053 -0.00064 2.08209 D10 -2.08501 0.00008 0.00017 0.00030 0.00046 -2.08454 D11 -0.00115 0.00000 0.00003 -0.00010 -0.00007 -0.00122 D12 -2.08279 0.00008 0.00013 0.00059 0.00073 -2.08206 D13 2.08495 -0.00008 -0.00015 -0.00023 -0.00038 2.08457 D14 0.00108 0.00000 -0.00001 0.00019 0.00018 0.00126 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-6.389233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3875 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0992 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5852 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7961 -DE/DX = -0.0001 ! ! A3 A(4,1,9) 116.6187 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.5852 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.7961 -DE/DX = -0.0001 ! ! A6 A(5,2,8) 116.6187 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6532 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6543 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6541 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.653 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.922 -DE/DX = -0.0004 ! ! A13 A(2,8,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(1,9,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) 0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 179.9862 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -179.9929 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0071 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) -0.0347 -DE/DX = 0.0 ! ! D6 D(4,1,9,3) 179.9709 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0456 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) -179.966 -DE/DX = 0.0 ! ! D9 D(6,3,8,2) 119.3317 -DE/DX = -0.0001 ! ! D10 D(7,3,8,2) -119.4622 -DE/DX = 0.0001 ! ! D11 D(9,3,8,2) -0.0658 -DE/DX = 0.0 ! ! D12 D(6,3,9,1) -119.3349 -DE/DX = 0.0001 ! ! D13 D(7,3,9,1) 119.459 -DE/DX = -0.0001 ! ! D14 D(8,3,9,1) 0.0618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983097 0.664294 -0.000074 2 6 0 0.983086 -0.664310 -0.000098 3 6 0 -1.155812 0.000010 -0.000192 4 1 0 1.777006 1.393942 -0.000237 5 1 0 1.776984 -1.393970 -0.000284 6 1 0 -1.783493 -0.000044 -0.902496 7 1 0 -1.784814 0.000073 0.901148 8 8 0 -0.314054 -1.156934 0.000496 9 8 0 -0.314037 1.156939 0.000377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239689 2.239689 0.000000 4 H 1.078275 2.206063 3.247225 0.000000 5 H 2.206062 1.078275 3.247226 2.787913 0.000000 6 H 2.984918 2.984884 1.099153 3.928667 3.928615 7 H 2.985753 2.985787 1.099117 3.929622 3.929675 8 O 2.235950 1.387535 1.430760 3.298409 2.104431 9 O 1.387535 2.235951 1.430759 2.104431 3.298410 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 O 2.076786 2.076770 0.000000 9 O 2.076799 2.076755 2.313873 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 -0.664306 0.000151 2 6 0 0.987748 0.664298 0.000175 3 6 0 -1.151159 0.000004 0.000269 4 1 0 1.781642 -1.393964 0.000315 5 1 0 1.781654 1.393949 0.000361 6 1 0 -1.778840 0.000066 0.902574 7 1 0 -1.780161 -0.000052 -0.901071 8 8 0 -0.309387 1.156938 -0.000418 9 8 0 -0.309398 -1.156935 -0.000300 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975392 8.5707528 4.4927853 ********************************************************************** 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 0.73051 0.81339 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 1.38943 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70179 0.70216 2 2S 0.00018 0.00023 -0.00033 0.03424 0.03498 3 2PX -0.00030 -0.00020 -0.00005 -0.00077 -0.00079 4 2PY -0.00008 -0.00014 -0.00016 -0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00181 -0.00120 0.00051 -0.00463 -0.01152 7 3PX 0.00166 0.00043 -0.00113 0.00008 -0.00015 8 3PY 0.00013 0.00053 0.00081 0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00004 0.00018 -0.00652 -0.00616 11 4YY 0.00014 -0.00003 -0.00001 -0.00659 -0.00628 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 -0.00680 13 4XY 0.00004 0.00011 -0.00002 0.00002 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 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4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815481 0.635540 -0.059905 0.372818 -0.041709 0.005260 2 C 0.635540 4.815480 -0.059905 -0.041709 0.372818 0.005257 3 C -0.059905 -0.059905 4.648229 0.006326 0.006326 0.361989 4 H 0.372818 -0.041709 0.006326 0.529374 0.000813 -0.000162 5 H -0.041709 0.372818 0.006326 0.000813 0.529374 -0.000162 6 H 0.005260 0.005257 0.361989 -0.000162 -0.000162 0.639071 7 H 0.005247 0.005250 0.362060 -0.000162 -0.000162 -0.072934 8 O -0.044222 0.249932 0.263303 0.002725 -0.034933 -0.042532 9 O 0.249932 -0.044222 0.263303 -0.034933 0.002725 -0.042533 7 8 9 1 C 0.005247 -0.044222 0.249932 2 C 0.005250 0.249932 -0.044222 3 C 0.362060 0.263303 0.263303 4 H -0.000162 0.002725 -0.034933 5 H -0.000162 -0.034933 0.002725 6 H -0.072934 -0.042532 -0.042533 7 H 0.638766 -0.042451 -0.042450 8 O -0.042451 8.165642 -0.040069 9 O -0.042450 -0.040069 8.165642 Mulliken charges: 1 1 C 0.061558 2 C 0.061558 3 C 0.208273 4 H 0.164910 5 H 0.164910 6 H 0.146745 7 H 0.146837 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226468 2 C 0.226468 3 C 0.501855 8 O -0.477395 9 O -0.477395 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0013 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0008 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0008 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0036 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0015 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0016 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5168 YYYY= -155.9851 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0087 YYYX= -0.0001 YYYZ= 0.0020 ZZZX= -0.0039 ZZZY= 0.0017 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0008 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773465654924D+02 E-N=-9.797047583350D+02 KE= 2.647843119557D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924989 10 O -0.614699 1.770096 11 O -0.538741 1.341621 12 O -0.501862 1.253868 13 O -0.451662 1.616613 14 O -0.443384 1.787929 15 O -0.389208 2.026139 16 O -0.357473 2.535423 17 O -0.353814 1.352000 18 O -0.347466 2.236410 19 O -0.191976 1.995306 20 V 0.042419 1.664940 21 V 0.112056 1.840106 22 V 0.118616 1.008536 23 V 0.129507 1.348559 24 V 0.143846 1.909464 25 V 0.165972 1.422624 26 V 0.167023 1.107926 27 V 0.190029 2.555733 28 V 0.327813 1.716735 29 V 0.391420 2.440686 30 V 0.483861 1.792972 31 V 0.518110 1.930687 32 V 0.526154 2.582191 33 V 0.546606 2.673571 34 V 0.585893 1.861138 35 V 0.605872 2.605324 36 V 0.622588 2.152747 37 V 0.670710 2.040776 38 V 0.730505 2.069407 39 V 0.813386 2.633246 40 V 0.813485 2.571450 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675309 44 V 0.970042 3.538360 45 V 1.000432 2.407169 46 V 1.032084 2.468185 47 V 1.058351 2.711881 48 V 1.064793 3.192327 49 V 1.137061 2.683804 50 V 1.212421 2.708586 51 V 1.344268 3.220554 52 V 1.389426 2.541265 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854727 56 V 1.575884 2.707609 57 V 1.694893 2.857710 58 V 1.704700 2.715780 59 V 1.892674 3.538105 60 V 1.908060 3.769508 61 V 1.935331 3.487316 62 V 1.973124 3.349179 63 V 1.981751 3.725560 64 V 2.041032 3.725993 65 V 2.185631 3.700319 66 V 2.202677 3.900765 67 V 2.212774 3.449387 68 V 2.219682 3.422880 69 V 2.368027 3.618268 70 V 2.426291 3.728119 71 V 2.547934 4.371566 72 V 2.550061 3.799377 73 V 2.673934 4.398910 74 V 2.730935 4.887189 75 V 2.736046 4.359417 76 V 2.857940 4.565465 77 V 2.906014 4.700548 78 V 3.104386 4.803465 79 V 3.928346 10.624488 80 V 4.016958 11.007290 81 V 4.148086 10.351243 82 V 4.294239 10.115831 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843119557D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C3H4O2|RWZ15|14-No v-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,0.9830967638,0.66 4294446,-0.0000735936|C,0.9830863471,-0.6643101985,-0.0000978027|C,-1. 1558121256,0.0000095471,-0.0001918842|H,1.777005754,1.3939424546,-0.00 0237429|H,1.7769841698,-1.3939704572,-0.0002835257|H,-1.7834932826,-0. 0000441004,-0.9024962251|H,-1.7848143875,0.0000732314,0.9011483135|O,- 0.3140544045,-1.1569339321,0.0004957492|O,-0.3140368345,1.156939009,0. 0003773975||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1. 787e-009|RMSF=1.534e-004|Dipole=0.2301205,-0.0000019,-0.0005265|Quadru pole=3.4956507,-2.2962814,-1.1993693,-0.0000485,-0.0005937,0.0002667|P G=C01 [X(C3H4O2)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:46:47 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9830967638,0.664294446,-0.0000735936 C,0,0.9830863471,-0.6643101985,-0.0000978027 C,0,-1.1558121256,0.0000095471,-0.0001918842 H,0,1.777005754,1.3939424546,-0.000237429 H,0,1.7769841698,-1.3939704572,-0.0002835257 H,0,-1.7834932826,-0.0000441004,-0.9024962251 H,0,-1.7848143875,0.0000732314,0.9011483135 O,0,-0.3140544045,-1.1569339321,0.0004957492 O,0,-0.3140368345,1.156939009,0.0003773975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0992 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4308 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4308 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5852 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.7961 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 116.6187 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5852 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.7961 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 116.6187 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.2665 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.6532 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.6543 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.6541 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.653 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.922 calculate D2E/DX2 analytically ! ! A13 A(2,8,3) 105.2429 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 105.2429 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 179.9862 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) -179.9929 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0071 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,3) -0.0347 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,3) 179.9709 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 0.0456 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,3) -179.966 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,2) 119.3317 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,2) -119.4622 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,2) -0.0658 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,1) -119.3349 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,1) 119.459 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,1) 0.0618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983097 0.664294 -0.000074 2 6 0 0.983086 -0.664310 -0.000098 3 6 0 -1.155812 0.000010 -0.000192 4 1 0 1.777006 1.393942 -0.000237 5 1 0 1.776984 -1.393970 -0.000284 6 1 0 -1.783493 -0.000044 -0.902496 7 1 0 -1.784814 0.000073 0.901148 8 8 0 -0.314054 -1.156934 0.000496 9 8 0 -0.314037 1.156939 0.000377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239689 2.239689 0.000000 4 H 1.078275 2.206063 3.247225 0.000000 5 H 2.206062 1.078275 3.247226 2.787913 0.000000 6 H 2.984918 2.984884 1.099153 3.928667 3.928615 7 H 2.985753 2.985787 1.099117 3.929622 3.929675 8 O 2.235950 1.387535 1.430760 3.298409 2.104431 9 O 1.387535 2.235951 1.430759 2.104431 3.298410 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 O 2.076786 2.076770 0.000000 9 O 2.076799 2.076755 2.313873 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987742 -0.664306 0.000151 2 6 0 0.987748 0.664298 0.000175 3 6 0 -1.151159 0.000004 0.000269 4 1 0 1.781642 -1.393964 0.000315 5 1 0 1.781654 1.393949 0.000361 6 1 0 -1.778840 0.000066 0.902574 7 1 0 -1.780161 -0.000052 -0.901071 8 8 0 -0.309387 1.156938 -0.000418 9 8 0 -0.309398 -1.156935 -0.000300 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975392 8.5707528 4.4927853 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.866561820947 -1.255356810977 0.000285109091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.866561820947 -1.255356810977 0.000285109091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.866561820947 -1.255356810977 0.000285109091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.866561820947 -1.255356810977 0.000285109091 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866572347841 1.255342106062 0.000330857609 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.866572347841 1.255342106062 0.000330857609 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.866572347841 1.255342106062 0.000330857609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866572347841 1.255342106062 0.000330857609 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.175375097676 0.000008359653 0.000508645794 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.175375097676 0.000008359653 0.000508645794 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.175375097676 0.000008359653 0.000508645794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.175375097676 0.000008359653 0.000508645794 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.366815794894 -2.634209773505 0.000594713009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.366815794894 -2.634209773505 0.000594713009 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.366838402191 2.634182112173 0.000681823310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.366838402191 2.634182112173 0.000681823310 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.361520581866 0.000124011696 1.705616738618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.361520581866 0.000124011696 1.705616738618 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.364017110905 -0.000097683182 -1.702777480264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.364017110905 -0.000097683182 -1.702777480264 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.584657226490 2.186295545263 -0.000790792997 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.584657226490 2.186295545263 -0.000790792997 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.584657226490 2.186295545263 -0.000790792997 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.584657226490 2.186295545263 -0.000790792997 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.584676639882 -2.186290619714 -0.000567140708 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.584676639882 -2.186290619714 -0.000567140708 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.584676639882 -2.186290619714 -0.000567140708 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.584676639882 -2.186290619714 -0.000567140708 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3465654924 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\rwz15\Desktop\Zcomp\Exercise2\dioxole opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -267.110218589 A.U. after 1 cycles NFock= 1 Conv=0.59D-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= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 160 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 0.73051 0.81339 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 1.38943 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S -0.00001 -0.00001 -0.00009 0.70178 0.70217 2 2S -0.00018 0.00023 -0.00033 0.03424 0.03498 3 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 4 2PY 0.00008 -0.00014 -0.00016 -0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00180 -0.00121 0.00051 -0.00463 -0.01152 7 3PX -0.00166 0.00044 -0.00113 0.00008 -0.00015 8 3PY -0.00013 0.00053 0.00081 0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 11 4YY -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 12 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 13 4XY -0.00004 0.00011 -0.00002 0.00002 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 -0.00009 0.70183 -0.70212 17 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 18 2PX -0.00030 -0.00020 -0.00005 -0.00077 0.00079 19 2PY 0.00008 0.00014 0.00016 0.00045 0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00181 -0.00120 0.00051 -0.00463 0.01152 22 3PX 0.00166 0.00043 -0.00113 0.00008 0.00015 23 3PY -0.00013 -0.00053 -0.00081 -0.00019 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 28 4XY -0.00004 -0.00011 0.00002 -0.00002 -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 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 33 2PX 0.00000 0.00028 0.00103 0.00018 0.00000 34 2PY 0.00042 0.00000 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00279 -0.01331 0.00274 0.00000 37 3PX 0.00000 -0.00082 -0.00030 0.00180 0.00000 38 3PY -0.00121 0.00000 0.00000 0.00000 0.00042 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 41 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 42 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 43 4XY 0.00020 0.00000 0.00000 0.00000 -0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 47 2S 0.00029 0.00012 0.00067 0.00120 0.00119 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00029 0.00012 0.00067 0.00120 -0.00119 50 6 H 1S 0.00000 0.00015 -0.00014 -0.00012 0.00000 51 2S 0.00000 0.00005 0.00262 0.00011 0.00000 52 7 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00262 0.00011 0.00000 54 8 O 1S 0.70447 0.69945 -0.00006 0.00005 0.00005 55 2S 0.01825 0.01822 0.00004 0.00046 -0.00009 56 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 57 2PY -0.00066 -0.00062 -0.00001 -0.00007 -0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00943 0.00891 0.00105 -0.00194 -0.00059 60 3PX 0.00025 0.00013 -0.00057 -0.00030 0.00082 61 3PY -0.00025 -0.00033 0.00053 0.00107 -0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00582 -0.00577 -0.00021 -0.00018 0.00054 64 4YY -0.00582 -0.00582 -0.00053 0.00014 0.00014 65 4ZZ -0.00580 -0.00570 0.00013 0.00045 -0.00019 66 4XY -0.00002 -0.00001 -0.00025 0.00011 -0.00030 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.69943 0.70448 -0.00006 0.00005 -0.00005 70 2S -0.01812 0.01835 0.00004 0.00046 0.00009 71 2PX -0.00022 0.00019 0.00010 -0.00004 -0.00002 72 2PY -0.00065 0.00063 0.00001 0.00007 -0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00937 0.00898 0.00105 -0.00194 0.00059 75 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 76 3PY -0.00024 0.00033 -0.00053 -0.00107 -0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00578 -0.00581 -0.00021 -0.00018 -0.00054 79 4YY 0.00578 -0.00587 -0.00053 0.00014 -0.00014 80 4ZZ 0.00576 -0.00574 0.00013 0.00045 0.00019 81 4XY -0.00002 0.00001 0.00025 -0.00011 -0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04458 -0.13111 -0.06931 0.09835 2 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 3 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 4 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 5 2PZ -0.00002 0.00002 -0.00001 0.00007 0.00002 6 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 7 3PX 0.00570 -0.03775 0.01181 0.03340 -0.01999 8 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 9 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 10 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 11 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 12 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 13 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 14 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 17 2S 0.10914 0.08548 0.26362 0.14010 0.20416 18 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 19 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14817 20 2PZ -0.00003 -0.00003 -0.00002 0.00008 -0.00002 21 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 22 3PX 0.00570 0.03775 0.01181 0.03340 0.02000 23 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 24 3PZ 0.00000 0.00001 0.00000 0.00003 0.00000 25 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 26 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 27 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 28 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 29 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 32 2S 0.15775 0.00000 -0.24027 0.26763 0.00000 33 2PX 0.08487 0.00000 0.00735 -0.08856 0.00000 34 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 35 2PZ -0.00005 -0.00001 0.00005 0.00007 0.00001 36 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 37 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 38 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 39 3PZ 0.00002 0.00000 0.00000 0.00005 0.00000 40 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 41 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 42 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 43 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 44 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00002 46 4 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12715 47 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 48 5 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 49 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 50 6 H 1S 0.02442 0.00000 -0.07309 0.11669 0.00000 51 2S 0.00031 0.00000 -0.01479 0.03476 0.00000 52 7 H 1S 0.02441 0.00000 -0.07313 0.11670 0.00000 53 2S 0.00032 0.00000 -0.01480 0.03480 0.00000 54 8 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 55 2S 0.28333 0.33491 -0.04852 -0.16608 -0.06524 56 2PX 0.02428 0.03386 0.15755 -0.11116 0.25563 57 2PY -0.08796 -0.06286 0.03191 -0.08965 0.05696 58 2PZ 0.00006 0.00006 0.00000 0.00006 0.00000 59 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 60 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 61 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 62 3PZ 0.00003 0.00004 0.00000 0.00003 0.00000 63 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 64 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 65 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 66 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 67 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 68 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 69 9 O 1S -0.13064 0.15224 0.02008 0.07014 -0.02769 70 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 71 2PX 0.02428 -0.03386 0.15755 -0.11116 -0.25563 72 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 73 2PZ 0.00005 -0.00005 0.00000 0.00005 0.00001 74 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 75 3PX 0.00830 -0.02405 0.07440 -0.04170 -0.12167 76 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 77 3PZ 0.00002 -0.00003 0.00000 0.00003 0.00000 78 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 79 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 80 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 81 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 82 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 83 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S 0.01161 0.00002 -0.04072 0.00695 -0.01453 2 2S -0.02393 -0.00003 0.08205 -0.01998 0.03141 3 2PX -0.16068 -0.00020 0.24596 0.22687 0.00466 4 2PY 0.22568 -0.00019 -0.07649 0.03414 0.31551 5 2PZ -0.00002 0.10490 0.00010 0.00024 0.00009 6 3S -0.05559 -0.00003 0.12845 -0.01810 0.05112 7 3PX -0.04426 -0.00006 0.07003 0.08007 0.01059 8 3PY 0.06723 -0.00006 -0.00400 0.01268 0.07107 9 3PZ 0.00000 0.04913 0.00004 0.00010 0.00005 10 4XX 0.00029 0.00002 -0.00724 -0.00316 -0.02071 11 4YY -0.00339 0.00000 0.00513 0.00249 0.00862 12 4ZZ 0.00006 -0.00001 -0.00091 0.00318 0.00143 13 4XY -0.00466 0.00001 -0.03014 -0.00828 0.01074 14 4XZ 0.00000 -0.01004 -0.00001 -0.00002 -0.00001 15 4YZ 0.00000 0.00212 -0.00001 0.00000 0.00000 16 2 C 1S 0.01161 0.00001 0.04072 0.00695 -0.01453 17 2S -0.02393 -0.00002 -0.08205 -0.01998 0.03141 18 2PX -0.16069 -0.00020 -0.24596 0.22687 0.00466 19 2PY -0.22568 0.00020 -0.07649 -0.03414 -0.31551 20 2PZ -0.00002 0.10490 -0.00014 0.00025 0.00005 21 3S -0.05559 0.00000 -0.12845 -0.01810 0.05112 22 3PX -0.04426 -0.00008 -0.07003 0.08007 0.01059 23 3PY -0.06723 0.00005 -0.00400 -0.01268 -0.07107 24 3PZ 0.00000 0.04913 -0.00005 0.00011 0.00002 25 4XX 0.00029 0.00002 0.00724 -0.00316 -0.02071 26 4YY -0.00339 0.00000 -0.00513 0.00249 0.00862 27 4ZZ 0.00006 -0.00001 0.00091 0.00318 0.00143 28 4XY 0.00466 -0.00001 -0.03014 0.00828 -0.01074 29 4XZ 0.00000 -0.01004 0.00001 -0.00002 -0.00001 30 4YZ 0.00000 -0.00212 -0.00001 0.00000 -0.00001 31 3 C 1S 0.01431 -0.00004 0.00000 0.02873 0.04144 32 2S -0.03082 0.00007 0.00000 -0.05867 -0.10330 33 2PX 0.21682 0.00004 0.00000 0.31060 -0.17988 34 2PY 0.00000 0.00003 -0.21092 0.00000 0.00000 35 2PZ -0.00001 0.38405 0.00003 0.00005 0.00020 36 3S -0.05117 0.00013 0.00000 -0.07979 -0.11382 37 3PX 0.07203 0.00006 0.00000 0.11733 -0.07704 38 3PY 0.00000 0.00001 -0.09707 0.00000 0.00000 39 3PZ 0.00003 0.16583 0.00001 0.00003 0.00009 40 4XX 0.01445 -0.00001 0.00000 -0.01266 -0.01269 41 4YY 0.00207 -0.00002 0.00000 0.03559 0.01049 42 4ZZ -0.01291 0.00003 0.00000 -0.02311 0.00488 43 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 44 4XZ -0.00002 -0.00664 0.00000 -0.00003 0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S -0.14338 -0.00002 0.19665 0.07944 -0.13242 47 2S -0.08818 -0.00001 0.15674 0.06494 -0.13894 48 5 H 1S -0.14338 -0.00001 -0.19665 0.07944 -0.13242 49 2S -0.08818 0.00000 -0.15674 0.06494 -0.13894 50 6 H 1S -0.07206 0.15955 0.00001 -0.14173 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4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815481 0.635540 -0.059905 0.372818 -0.041709 0.005260 2 C 0.635540 4.815480 -0.059905 -0.041709 0.372818 0.005257 3 C -0.059905 -0.059905 4.648229 0.006326 0.006326 0.361989 4 H 0.372818 -0.041709 0.006326 0.529374 0.000813 -0.000162 5 H -0.041709 0.372818 0.006326 0.000813 0.529374 -0.000162 6 H 0.005260 0.005257 0.361989 -0.000162 -0.000162 0.639071 7 H 0.005247 0.005250 0.362060 -0.000162 -0.000162 -0.072934 8 O -0.044222 0.249932 0.263303 0.002725 -0.034933 -0.042532 9 O 0.249932 -0.044222 0.263303 -0.034933 0.002725 -0.042533 7 8 9 1 C 0.005247 -0.044222 0.249932 2 C 0.005250 0.249932 -0.044222 3 C 0.362060 0.263303 0.263303 4 H -0.000162 0.002725 -0.034933 5 H -0.000162 -0.034933 0.002725 6 H -0.072934 -0.042532 -0.042533 7 H 0.638766 -0.042451 -0.042450 8 O -0.042451 8.165642 -0.040069 9 O -0.042450 -0.040069 8.165642 Mulliken charges: 1 1 C 0.061558 2 C 0.061558 3 C 0.208273 4 H 0.164910 5 H 0.164910 6 H 0.146745 7 H 0.146837 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226468 2 C 0.226468 3 C 0.501855 8 O -0.477395 9 O -0.477395 APT charges: 1 1 C 0.240977 2 C 0.240977 3 C 0.778161 4 H 0.082679 5 H 0.082679 6 H -0.081103 7 H -0.080906 8 O -0.631732 9 O -0.631732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323656 2 C 0.323657 3 C 0.616152 8 O -0.631732 9 O -0.631732 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0013 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0008 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0008 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= -0.0001 ZZZ= -0.0036 XYY= 6.3306 XXY= 0.0001 XXZ= -0.0015 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0016 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5168 YYYY= -155.9851 ZZZZ= -33.6552 XXXY= 0.0001 XXXZ= 0.0087 YYYX= -0.0001 YYYZ= 0.0020 ZZZX= -0.0039 ZZZY= 0.0017 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0008 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.773465654924D+02 E-N=-9.797047585580D+02 KE= 2.647843120808D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924989 10 O -0.614699 1.770096 11 O -0.538741 1.341621 12 O -0.501862 1.253868 13 O -0.451662 1.616613 14 O -0.443384 1.787929 15 O -0.389208 2.026139 16 O -0.357473 2.535423 17 O -0.353814 1.352000 18 O -0.347466 2.236410 19 O -0.191976 1.995306 20 V 0.042419 1.664940 21 V 0.112056 1.840106 22 V 0.118616 1.008536 23 V 0.129507 1.348559 24 V 0.143846 1.909464 25 V 0.165972 1.422624 26 V 0.167023 1.107926 27 V 0.190029 2.555733 28 V 0.327813 1.716735 29 V 0.391420 2.440686 30 V 0.483861 1.792972 31 V 0.518110 1.930687 32 V 0.526154 2.582191 33 V 0.546606 2.673571 34 V 0.585893 1.861138 35 V 0.605872 2.605324 36 V 0.622588 2.152747 37 V 0.670710 2.040776 38 V 0.730505 2.069407 39 V 0.813386 2.633246 40 V 0.813485 2.571450 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675309 44 V 0.970042 3.538360 45 V 1.000432 2.407169 46 V 1.032084 2.468185 47 V 1.058351 2.711881 48 V 1.064793 3.192327 49 V 1.137061 2.683804 50 V 1.212421 2.708586 51 V 1.344268 3.220554 52 V 1.389426 2.541265 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854727 56 V 1.575884 2.707609 57 V 1.694893 2.857710 58 V 1.704700 2.715780 59 V 1.892674 3.538105 60 V 1.908060 3.769508 61 V 1.935331 3.487316 62 V 1.973124 3.349179 63 V 1.981751 3.725560 64 V 2.041032 3.725993 65 V 2.185631 3.700319 66 V 2.202677 3.900765 67 V 2.212773 3.449387 68 V 2.219682 3.422880 69 V 2.368027 3.618268 70 V 2.426291 3.728119 71 V 2.547934 4.371566 72 V 2.550061 3.799377 73 V 2.673934 4.398910 74 V 2.730935 4.887189 75 V 2.736046 4.359417 76 V 2.857940 4.565465 77 V 2.906014 4.700548 78 V 3.104386 4.803465 79 V 3.928346 10.624488 80 V 4.016958 11.007290 81 V 4.148086 10.351243 82 V 4.294239 10.115831 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843120808D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 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 --- -110.4757 -15.4095 -1.5473 0.0008 0.0008 0.0012 Low frequencies --- 10.4230 514.6141 712.6053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548274 3.9425889 24.0028034 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 -- -110.4620 514.6141 712.6053 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 5 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 6 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 7 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1065 777.3081 888.3144 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 2 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 6 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.5030 1014.5109 1018.8797 Red. masses -- 3.3714 5.5101 5.6540 Frc consts -- 1.7683 3.3414 3.4582 IR Inten -- 105.1334 11.5149 8.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 2 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 3 6 0.00 0.31 0.00 0.00 -0.20 0.00 0.49 0.00 0.00 4 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 5 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 6 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 8 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 9 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7474 1153.4008 1204.0811 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9302 10.8209 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 5 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1212.9390 1312.9083 1471.5176 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7055 2.1017 9.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 2 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 5 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 6 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4864 1710.9946 3015.4262 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6754 33.6416 103.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 4 1 0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 6 1 0.57 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.60 7 1 0.57 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.59 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9135 3302.3255 3327.8381 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5841 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 0.00 5 1 0.00 0.00 0.00 -0.52 -0.48 0.00 0.51 0.48 0.00 6 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83599 210.56974 401.69763 X 0.00002 1.00000 -0.00006 Y 1.00000 -0.00002 0.00003 Z -0.00003 0.00006 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 8.57075 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.1 (Joules/Mol) 42.98782 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 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 2273.96 2461.74 4338.52 4391.02 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 0.438183D-19 -19.358344 -44.574235 Total V=0 0.141877D+13 12.151912 27.980811 Vib (Bot) 0.388995D-31 -31.410056 -72.324327 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100200 0.230720 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468885D+05 4.671067 10.755528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099483 0.000017688 -0.000009667 2 6 0.000099598 -0.000017395 0.000005869 3 6 -0.000696693 -0.000000220 0.000000547 4 1 0.000018872 -0.000048379 -0.000001808 5 1 0.000018834 0.000048396 0.000001418 6 1 0.000050866 0.000002094 -0.000033828 7 1 0.000049940 -0.000002233 0.000029992 8 8 0.000179188 0.000161628 -0.000000981 9 8 0.000179912 -0.000161579 0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696693 RMS 0.000153388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367857 RMS 0.000102730 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: D14 D11 D9 D12 D13 1 -0.36933 0.36933 0.36921 -0.36921 -0.36912 D10 D5 D7 D6 D8 1 0.36911 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 57.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054434 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R5 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R6 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07705 R7 2.07703 0.00000 0.00000 -0.00013 -0.00013 2.07690 R8 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R9 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 A1 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A2 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A5 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A8 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91383 0.00007 0.00000 0.00001 0.00001 1.91384 A10 1.91383 0.00007 0.00000 0.00002 0.00002 1.91384 A11 1.91381 0.00008 0.00000 0.00004 0.00004 1.91384 A12 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A13 1.83684 0.00024 0.00000 0.00077 0.00077 1.83760 A14 1.83684 0.00024 0.00000 0.00077 0.00077 1.83760 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14135 0.00000 0.00000 -0.00013 -0.00013 3.14123 D3 -3.14147 0.00000 0.00000 0.00024 0.00024 -3.14123 D4 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 D5 -0.00060 -0.00001 0.00000 -0.00079 -0.00079 -0.00139 D6 3.14108 0.00000 0.00000 -0.00058 -0.00058 3.14050 D7 0.00080 0.00000 0.00000 0.00060 0.00060 0.00139 D8 -3.14100 0.00000 0.00000 0.00050 0.00050 -3.14050 D9 2.08273 -0.00008 0.00000 -0.00172 -0.00172 2.08101 D10 -2.08501 0.00008 0.00000 -0.00043 -0.00043 -2.08544 D11 -0.00115 0.00000 0.00000 -0.00107 -0.00107 -0.00221 D12 -2.08279 0.00008 0.00000 0.00178 0.00178 -2.08101 D13 2.08495 -0.00008 0.00000 0.00048 0.00048 2.08544 D14 0.00108 0.00000 0.00000 0.00113 0.00113 0.00221 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-6.731097D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3875 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0992 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4308 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4308 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5852 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7961 -DE/DX = -0.0001 ! ! A3 A(4,1,9) 116.6187 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 132.5852 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.7961 -DE/DX = -0.0001 ! ! A6 A(5,2,8) 116.6187 -DE/DX = 0.0001 ! ! A7 A(6,3,7) 110.2665 -DE/DX = 0.0001 ! ! A8 A(6,3,8) 109.6532 -DE/DX = 0.0001 ! ! A9 A(6,3,9) 109.6543 -DE/DX = 0.0001 ! ! A10 A(7,3,8) 109.6541 -DE/DX = 0.0001 ! ! A11 A(7,3,9) 109.653 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 107.922 -DE/DX = -0.0004 ! ! A13 A(2,8,3) 105.2429 -DE/DX = 0.0002 ! ! A14 A(1,9,3) 105.2429 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) 0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 179.9862 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -179.9929 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0071 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) -0.0347 -DE/DX = 0.0 ! ! D6 D(4,1,9,3) 179.9709 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0456 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) -179.966 -DE/DX = 0.0 ! ! D9 D(6,3,8,2) 119.3317 -DE/DX = -0.0001 ! ! D10 D(7,3,8,2) -119.4622 -DE/DX = 0.0001 ! ! D11 D(9,3,8,2) -0.0658 -DE/DX = 0.0 ! ! D12 D(6,3,9,1) -119.3349 -DE/DX = 0.0001 ! ! D13 D(7,3,9,1) 119.459 -DE/DX = -0.0001 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:47:58 2017.