Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. 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 28-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\1 _3dioxole_b3lyp_breaksy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.15116 0. 0.14253 C 0.98774 -0.6643 0.07503 C 0.98774 0.6643 0.07502 H -1.47942 -0.00002 1.26191 H 1.78166 -1.39395 0.15005 H 1.78166 1.39395 0.15005 H -2.07958 0.00002 -0.54173 O -0.30939 -1.15694 -0.14257 O -0.30939 1.15694 -0.14253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1665 estimate D2E/DX2 ! ! R2 R(1,7) 1.1533 estimate D2E/DX2 ! ! R3 R(1,8) 1.4589 estimate D2E/DX2 ! ! R4 R(1,9) 1.4589 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0809 estimate D2E/DX2 ! ! R7 R(2,8) 1.4045 estimate D2E/DX2 ! ! R8 R(3,6) 1.0809 estimate D2E/DX2 ! ! R9 R(3,9) 1.4045 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.0469 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.4797 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.4799 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.3982 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.3977 estimate D2E/DX2 ! ! A6 A(8,1,9) 104.9392 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.4577 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.5338 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.8935 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.4576 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.5339 estimate D2E/DX2 ! ! A12 A(6,3,9) 116.8936 estimate D2E/DX2 ! ! A13 A(1,8,2) 102.9702 estimate D2E/DX2 ! ! A14 A(1,9,3) 102.9711 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -92.0527 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 145.9904 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 27.0383 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 92.0537 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -145.9896 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -27.0372 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 175.8773 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -175.876 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0023 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -17.2017 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 166.2097 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 17.1983 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -166.2104 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 -1.151157 0.000000 0.142531 2 6 0 0.987742 -0.664302 0.075028 3 6 0 0.987742 0.664303 0.075021 4 1 0 -1.479415 -0.000021 1.261913 5 1 0 1.781656 -1.393947 0.150050 6 1 0 1.781655 1.393948 0.150049 7 1 0 -2.079582 0.000020 -0.541729 8 8 0 -0.309392 -1.156943 -0.142569 9 8 0 -0.309392 1.156942 -0.142527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240701 0.000000 3 C 2.240702 1.328605 0.000000 4 H 1.166520 2.817238 2.817251 0.000000 5 H 3.247235 1.080884 2.207334 3.716699 0.000000 6 H 3.247235 2.207333 1.080883 3.716715 2.787895 7 H 1.153336 3.198467 3.198457 1.900875 4.163035 8 O 1.458893 1.404493 2.246517 2.163329 2.124683 9 O 1.458884 2.246512 1.404485 2.163324 3.311362 6 7 8 9 6 H 0.000000 7 H 4.163021 0.000000 8 O 3.311366 2.152084 0.000000 9 O 2.124676 2.152070 2.313885 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 1.149405 -0.000003 0.144231 2 6 0 -0.988454 0.664302 0.049359 3 6 0 -0.988455 -0.664303 0.049337 4 1 0 1.463306 0.000005 1.267724 5 1 0 -1.783263 1.393947 0.114220 6 1 0 -1.783264 -1.393948 0.114187 7 1 0 2.086514 -0.000015 -0.528087 8 8 0 0.311359 1.156944 -0.151608 9 8 0 0.311357 -1.156941 -0.151593 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6660899 8.3835855 4.4847576 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.172060411924 -0.000004747929 0.272557428664 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.172060411924 -0.000004747929 0.272557428664 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.172060411924 -0.000004747929 0.272557428664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.172060411924 -0.000004747929 0.272557428664 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.867907786863 1.255348979786 0.093275785513 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 -1.867907786863 1.255348979786 0.093275785513 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 -1.867907786863 1.255348979786 0.093275785513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.867907786863 1.255348979786 0.093275785513 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.867909367879 -1.255350608678 0.093233687455 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 -1.867909367879 -1.255350608678 0.093233687455 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 -1.867909367879 -1.255350608678 0.093233687455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.867909367879 -1.255350608678 0.093233687455 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.765247155478 0.000010108880 2.395650735117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.765247155478 0.000010108880 2.395650735117 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.369878850446 2.634177841776 0.215844650910 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 -3.369878850446 2.634177841776 0.215844650910 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.369880609573 -2.634180195095 0.215782203581 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 -3.369880609573 -2.634180195095 0.215782203581 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.942939273893 -0.000029167321 -0.997940109216 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 3.942939273893 -0.000029167321 -0.997940109216 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.588384125210 2.186308206350 -0.286498220861 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 0.588384125210 2.186308206350 -0.286498220861 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 0.588384125210 2.186308206350 -0.286498220861 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.588384125210 2.186308206350 -0.286498220861 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.588380060734 -2.186300747264 -0.286469140412 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 0.588380060734 -2.186300747264 -0.286469140412 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 0.588380060734 -2.186300747264 -0.286469140412 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.588380060734 -2.186300747264 -0.286469140412 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 175.4032202252 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= 2.28D-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=7023140. 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) = -267.103698721 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0100 ********************************************************************** 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 -- -19.17922 -19.17922 -10.30869 -10.23734 -10.23643 Alpha occ. eigenvalues -- -1.09623 -1.00407 -0.76327 -0.64626 -0.60469 Alpha occ. eigenvalues -- -0.53425 -0.49336 -0.44826 -0.43708 -0.38757 Alpha occ. eigenvalues -- -0.36930 -0.34851 -0.32703 -0.20378 Alpha virt. eigenvalues -- 0.03197 0.10387 0.10589 0.12329 0.13092 Alpha virt. eigenvalues -- 0.14746 0.16042 0.18406 0.31415 0.38789 Alpha virt. eigenvalues -- 0.48192 0.51678 0.53441 0.53550 0.57639 Alpha virt. eigenvalues -- 0.60413 0.62434 0.66852 0.71982 0.77568 Alpha virt. eigenvalues -- 0.80998 0.82742 0.86811 0.87888 0.95058 Alpha virt. eigenvalues -- 1.00811 1.03664 1.05354 1.06494 1.16421 Alpha virt. eigenvalues -- 1.20402 1.25554 1.38615 1.42416 1.50105 Alpha virt. eigenvalues -- 1.52642 1.56781 1.67307 1.71624 1.81286 Alpha virt. eigenvalues -- 1.89711 1.90834 1.91937 1.94780 2.03383 Alpha virt. eigenvalues -- 2.11236 2.16392 2.23586 2.27220 2.36676 Alpha virt. eigenvalues -- 2.38107 2.49192 2.53003 2.64805 2.71234 Alpha virt. eigenvalues -- 2.72023 2.84735 2.88931 3.09027 3.85488 Alpha virt. eigenvalues -- 4.01762 4.13802 4.27305 4.33162 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17922 -19.17922 -10.30869 -10.23734 -10.23643 1 1 C 1S 0.00000 0.00003 0.99312 0.00000 0.00000 2 2S 0.00005 0.00027 0.04789 -0.00044 0.00000 3 2PX -0.00004 -0.00023 -0.00096 -0.00010 0.00000 4 2PY -0.00038 0.00007 0.00000 0.00000 0.00000 5 2PZ -0.00002 -0.00013 -0.00021 -0.00011 0.00000 6 3S -0.00047 -0.00264 -0.01295 0.00227 0.00000 7 3PX 0.00011 0.00063 0.00086 -0.00186 0.00000 8 3PY 0.00103 -0.00018 0.00000 0.00000 -0.00012 9 3PZ 0.00008 0.00047 -0.00039 0.00040 0.00000 10 4XX 0.00004 0.00022 -0.00859 0.00023 0.00000 11 4YY 0.00007 0.00040 -0.00861 0.00002 0.00000 12 4ZZ 0.00002 0.00009 -0.00869 -0.00010 0.00000 13 4XY 0.00022 -0.00004 0.00000 0.00000 -0.00009 14 4XZ 0.00001 0.00007 0.00001 0.00009 0.00000 15 4YZ 0.00010 -0.00002 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00009 0.70136 0.70262 17 2S -0.00010 0.00023 -0.00034 0.03420 0.03495 18 2PX -0.00024 0.00025 0.00004 0.00073 0.00072 19 2PY -0.00005 0.00014 0.00013 0.00039 -0.00013 20 2PZ 0.00004 -0.00006 -0.00001 -0.00005 -0.00009 21 3S 0.00145 -0.00138 0.00055 -0.00475 -0.01161 22 3PX 0.00144 -0.00067 0.00105 -0.00028 0.00006 23 3PY 0.00009 -0.00048 -0.00071 -0.00006 0.00281 24 3PZ -0.00020 0.00017 0.00002 -0.00005 0.00004 25 4XX -0.00012 0.00010 0.00017 -0.00654 -0.00621 26 4YY -0.00014 0.00001 -0.00001 -0.00656 -0.00628 27 4ZZ -0.00004 0.00000 -0.00012 -0.00692 -0.00678 28 4XY -0.00002 0.00011 -0.00002 0.00001 -0.00006 29 4XZ 0.00002 -0.00001 0.00002 -0.00007 -0.00008 30 4YZ 0.00001 -0.00002 -0.00001 0.00002 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70228 -0.70169 32 2S 0.00018 0.00018 -0.00034 0.03425 -0.03490 33 2PX 0.00031 0.00015 0.00004 0.00073 -0.00072 34 2PY -0.00010 -0.00011 -0.00013 -0.00039 -0.00013 35 2PZ -0.00005 -0.00004 -0.00001 -0.00005 0.00009 36 3S -0.00184 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0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04118 0.45422 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00059 0.00162 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00413 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00602 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53545 72 2PY 0.00000 0.66772 73 2PZ 0.00000 0.00000 0.81198 74 3S 0.00000 0.00000 0.00000 0.74458 75 3PX 0.14117 0.00000 0.00000 0.00000 0.15064 76 3PY 0.00000 0.21511 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.28918 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00125 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01123 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00884 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27731 77 3PZ 0.00000 0.41465 78 4XX 0.00000 0.00000 0.00095 79 4YY 0.00000 0.00000 -0.00008 0.00285 80 4ZZ 0.00000 0.00000 0.00001 -0.00009 0.00085 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00156 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.70578 3 2PX 0.65659 4 2PY 0.51312 5 2PZ 0.73728 6 3S 0.51740 7 3PX 0.20389 8 3PY 0.10685 9 3PZ 0.30982 10 4XX 0.00793 11 4YY 0.00226 12 4ZZ 0.00793 13 4XY 0.02217 14 4XZ 0.01568 15 4YZ 0.01091 16 2 C 1S 1.99167 17 2S 0.70850 18 2PX 0.62239 19 2PY 0.77031 20 2PZ 0.63830 21 3S 0.45367 22 3PX 0.12341 23 3PY 0.16281 24 3PZ 0.43138 25 4XX 0.01288 26 4YY 0.00874 27 4ZZ -0.02585 28 4XY 0.02005 29 4XZ 0.00844 30 4YZ 0.00876 31 3 C 1S 1.99167 32 2S 0.70850 33 2PX 0.62240 34 2PY 0.77031 35 2PZ 0.63830 36 3S 0.45366 37 3PX 0.12340 38 3PY 0.16281 39 3PZ 0.43138 40 4XX 0.01288 41 4YY 0.00874 42 4ZZ -0.02585 43 4XY 0.02005 44 4XZ 0.00844 45 4YZ 0.00876 46 4 H 1S 0.51640 47 2S 0.35428 48 5 H 1S 0.52587 49 2S 0.30779 50 6 H 1S 0.52587 51 2S 0.30779 52 7 H 1S 0.51615 53 2S 0.32199 54 8 O 1S 1.99246 55 2S 0.90604 56 2PX 0.80943 57 2PY 0.96206 58 2PZ 1.11700 59 3S 1.00937 60 3PX 0.41061 61 3PY 0.56658 62 3PZ 0.68350 63 4XX 0.01017 64 4YY -0.00048 65 4ZZ -0.01416 66 4XY 0.01020 67 4XZ 0.00477 68 4YZ 0.00416 69 9 O 1S 1.99246 70 2S 0.90604 71 2PX 0.80943 72 2PY 0.96206 73 2PZ 1.11700 74 3S 1.00937 75 3PX 0.41060 76 3PY 0.56658 77 3PZ 0.68350 78 4XX 0.01018 79 4YY -0.00048 80 4ZZ -0.01416 81 4XY 0.01020 82 4XZ 0.00477 83 4YZ 0.00416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.708875 -0.057734 -0.057737 0.334315 0.005896 0.005896 2 C -0.057734 4.834279 0.618138 0.007484 0.371678 -0.041943 3 C -0.057737 0.618138 4.834265 0.007485 -0.041943 0.371677 4 H 0.334315 0.007484 0.007485 0.676609 0.000040 0.000040 5 H 0.005896 0.371678 -0.041943 0.000040 0.528768 0.000958 6 H 0.005896 -0.041943 0.371677 0.000040 0.000958 0.528769 7 H 0.361955 0.003987 0.003987 -0.055930 -0.000159 -0.000159 8 O 0.254069 0.244780 -0.045227 -0.049680 -0.034154 0.002573 9 O 0.254069 -0.045227 0.244785 -0.049681 0.002573 -0.034155 7 8 9 1 C 0.361955 0.254069 0.254069 2 C 0.003987 0.244780 -0.045227 3 C 0.003987 -0.045227 0.244785 4 H -0.055930 -0.049680 -0.049681 5 H -0.000159 -0.034154 0.002573 6 H -0.000159 0.002573 -0.034155 7 H 0.577798 -0.026670 -0.026671 8 O -0.026670 8.171685 -0.045680 9 O -0.026671 -0.045680 8.171681 Mulliken charges: 1 1 C 0.190396 2 C 0.064558 3 C 0.064569 4 H 0.129317 5 H 0.166344 6 H 0.166345 7 H 0.161860 8 O -0.471696 9 O -0.471694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.481573 2 C 0.230903 3 C 0.230914 8 O -0.471696 9 O -0.471694 Electronic spatial extent (au): = 301.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5894 Y= 0.0000 Z= 0.6470 Tot= 0.8752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7132 YY= -31.0492 ZZ= -29.7917 XY= 0.0000 XZ= -0.0572 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1381 YY= -3.1978 ZZ= -1.9403 XY= 0.0000 XZ= -0.0572 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4798 YYY= -0.0001 ZZZ= -1.1514 XYY= -6.6211 XXY= -0.0001 XXZ= -0.3978 XZZ= 3.0071 YZZ= 0.0000 YYZ= 0.4820 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1568 YYYY= -156.5215 ZZZZ= -38.1641 XXXY= 0.0000 XXXZ= -4.4663 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.4224 ZZZY= 0.0000 XXYY= -47.7364 XXZZ= -37.7798 YYZZ= -33.0673 XXYZ= 0.0001 YYXZ= -0.2185 ZZXY= 0.0000 N-N= 1.754032202252D+02 E-N=-9.756198698679D+02 KE= 2.644668414402D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.179220 29.028191 2 O -19.179216 29.028538 3 O -10.308691 15.892734 4 O -10.237343 15.874247 5 O -10.236432 15.887952 6 O -1.096226 2.285465 7 O -1.004070 2.784614 8 O -0.763272 1.772086 9 O -0.646265 1.908169 10 O -0.604694 1.730142 11 O -0.534249 1.312297 12 O -0.493361 1.311425 13 O -0.448258 1.662227 14 O -0.437085 1.662112 15 O -0.387570 2.040620 16 O -0.369300 2.372351 17 O -0.348507 1.350133 18 O -0.327032 2.395078 19 O -0.203782 1.935039 20 V 0.031966 1.639900 21 V 0.103870 1.112696 22 V 0.105893 1.906897 23 V 0.123293 1.880364 24 V 0.130924 1.319228 25 V 0.147456 1.419979 26 V 0.160423 1.426877 27 V 0.184057 2.493187 28 V 0.314154 1.981264 29 V 0.387888 2.209364 30 V 0.481921 1.776528 31 V 0.516780 2.215632 32 V 0.534409 2.573937 33 V 0.535502 2.203233 34 V 0.576394 1.787933 35 V 0.604134 2.507694 36 V 0.624338 2.182753 37 V 0.668519 2.003507 38 V 0.719817 2.186302 39 V 0.775681 2.609232 40 V 0.809979 2.506521 41 V 0.827418 2.798472 42 V 0.868109 2.445412 43 V 0.878881 2.651976 44 V 0.950579 3.170873 45 V 1.008112 2.520055 46 V 1.036642 2.465866 47 V 1.053538 3.001242 48 V 1.064938 2.881231 49 V 1.164212 2.720308 50 V 1.204022 2.653953 51 V 1.255536 3.146869 52 V 1.386152 2.492435 53 V 1.424164 2.696949 54 V 1.501046 2.753758 55 V 1.526419 2.873331 56 V 1.567811 2.704265 57 V 1.673068 2.802861 58 V 1.716242 2.794052 59 V 1.812861 3.150350 60 V 1.897111 3.636932 61 V 1.908343 3.342800 62 V 1.919375 3.937626 63 V 1.947800 3.541619 64 V 2.033826 3.504415 65 V 2.112363 3.517571 66 V 2.163924 3.903753 67 V 2.235856 3.512757 68 V 2.272198 3.577541 69 V 2.366756 3.636074 70 V 2.381068 3.673322 71 V 2.491917 3.732270 72 V 2.530035 4.276692 73 V 2.648049 4.123009 74 V 2.712335 4.420777 75 V 2.720234 4.850929 76 V 2.847350 4.635359 77 V 2.889312 4.662210 78 V 3.090270 4.729408 79 V 3.854876 10.520673 80 V 4.017625 10.986943 81 V 4.138020 10.194139 82 V 4.273048 10.138061 83 V 4.331617 9.986446 Total kinetic energy from orbitals= 2.644668414402D+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 -0.007295967 -0.000002511 -0.004107951 2 6 -0.008374025 -0.004761207 -0.002863955 3 6 -0.008372992 0.004758666 -0.002857734 4 1 0.012164854 0.000000694 -0.030780428 5 1 -0.001487095 0.000844107 -0.000055392 6 1 -0.001486997 -0.000843808 -0.000054790 7 1 0.030191754 -0.000001333 0.018857144 8 8 -0.007669686 0.016260753 0.010934308 9 8 -0.007669846 -0.016255362 0.010928799 ------------------------------------------------------------------- Cartesian Forces: Max 0.030780428 RMS 0.011427263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035491770 RMS 0.010132442 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 --- 0.01328 0.02197 0.02494 0.02790 0.07732 Eigenvalues --- 0.09932 0.11309 0.11586 0.15960 0.15974 Eigenvalues --- 0.21959 0.23016 0.27280 0.28411 0.34912 Eigenvalues --- 0.35734 0.35888 0.35888 0.41944 0.44376 Eigenvalues --- 0.56795 RFO step: Lambda=-1.25891911D-02 EMin= 1.32790676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04204676 RMS(Int)= 0.00067838 Iteration 2 RMS(Cart)= 0.00053443 RMS(Int)= 0.00026341 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00026341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20440 -0.03296 0.00000 -0.11549 -0.11549 2.08891 R2 2.17949 -0.03549 0.00000 -0.11962 -0.11962 2.05987 R3 2.75691 -0.02196 0.00000 -0.05897 -0.05891 2.69800 R4 2.75689 -0.02195 0.00000 -0.05896 -0.05889 2.69800 R5 2.51070 0.00061 0.00000 0.00238 0.00230 2.51300 R6 2.04257 -0.00167 0.00000 -0.00448 -0.00448 2.03809 R7 2.65411 -0.01072 0.00000 -0.02259 -0.02262 2.63149 R8 2.04257 -0.00167 0.00000 -0.00448 -0.00448 2.03809 R9 2.65409 -0.01072 0.00000 -0.02258 -0.02261 2.63148 A1 1.92068 0.00319 0.00000 0.01846 0.01833 1.93901 A2 1.92823 -0.00412 0.00000 -0.02632 -0.02620 1.90204 A3 1.92824 -0.00412 0.00000 -0.02632 -0.02620 1.90204 A4 1.92681 -0.00308 0.00000 -0.00741 -0.00738 1.91943 A5 1.92680 -0.00308 0.00000 -0.00740 -0.00736 1.91944 A6 1.83153 0.01132 0.00000 0.04927 0.04926 1.88080 A7 2.31182 0.00140 0.00000 0.00267 0.00289 2.31471 A8 1.92918 -0.00179 0.00000 0.00054 -0.00004 1.92914 A9 2.04018 0.00048 0.00000 -0.00220 -0.00197 2.03820 A10 2.31182 0.00140 0.00000 0.00267 0.00289 2.31471 A11 1.92918 -0.00179 0.00000 0.00054 -0.00004 1.92914 A12 2.04018 0.00048 0.00000 -0.00220 -0.00198 2.03820 A13 1.79717 -0.00305 0.00000 -0.00773 -0.00825 1.78891 A14 1.79718 -0.00305 0.00000 -0.00774 -0.00827 1.78892 D1 -1.60662 -0.00052 0.00000 -0.03525 -0.03511 -1.64174 D2 2.54801 0.00029 0.00000 -0.03589 -0.03598 2.51203 D3 0.47191 -0.00099 0.00000 -0.05156 -0.05210 0.41981 D4 1.60664 0.00052 0.00000 0.03523 0.03509 1.64173 D5 -2.54800 -0.00029 0.00000 0.03587 0.03596 -2.51204 D6 -0.47189 0.00099 0.00000 0.05154 0.05208 -0.41981 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 3.06964 0.00154 0.00000 0.01795 0.01777 3.08741 D9 -3.06962 -0.00154 0.00000 -0.01798 -0.01781 -3.08742 D10 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 -0.30023 0.00309 0.00000 0.04116 0.04077 -0.25945 D12 2.90091 0.00175 0.00000 0.02608 0.02588 2.92678 D13 0.30017 -0.00308 0.00000 -0.04110 -0.04071 0.25946 D14 -2.90092 -0.00175 0.00000 -0.02606 -0.02586 -2.92678 Item Value Threshold Converged? Maximum Force 0.035492 0.000450 NO RMS Force 0.010132 0.000300 NO Maximum Displacement 0.155602 0.001800 NO RMS Displacement 0.042204 0.001200 NO Predicted change in Energy=-6.647653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131744 0.000001 0.139596 2 6 0 0.963825 -0.664911 0.073065 3 6 0 0.963823 0.664910 0.073078 4 1 0 -1.442757 -0.000005 1.200346 5 1 0 1.754521 -1.395248 0.140822 6 1 0 1.754518 1.395247 0.140852 7 1 0 -1.997241 0.000005 -0.523043 8 8 0 -0.327545 -1.153302 -0.108482 9 8 0 -0.327542 1.153302 -0.108466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199532 0.000000 3 C 2.199529 1.329820 0.000000 4 H 1.105405 2.739433 2.739429 0.000000 5 H 3.205815 1.078510 2.207724 3.645803 0.000000 6 H 3.205810 2.207723 1.078511 3.645795 2.790496 7 H 1.090035 3.092793 3.092791 1.810393 4.057482 8 O 1.427721 1.392523 2.237518 2.070464 2.110850 9 O 1.427718 2.237517 1.392519 2.070462 3.300340 6 7 8 9 6 H 0.000000 7 H 4.057481 0.000000 8 O 3.300342 2.071198 0.000000 9 O 2.110846 2.071198 2.306604 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 1.120211 0.000001 0.125239 2 6 0 -0.974658 0.664908 0.039417 3 6 0 -0.974653 -0.664912 0.039418 4 1 0 1.421441 -0.000001 1.188808 5 1 0 -1.765946 1.395243 0.099894 6 1 0 -1.765937 -1.395252 0.099902 7 1 0 1.991773 0.000005 -0.529402 8 8 0 0.318328 1.153304 -0.130226 9 8 0 0.318331 -1.153300 -0.130229 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0401096 8.4841219 4.5733581 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 177.7861915892 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= 2.23D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000830 -0.000001 Ang= -0.10 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=7023140. 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) = -267.110214845 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.003464190 -0.000001161 0.001411269 2 6 0.000187507 -0.003199342 -0.000545212 3 6 0.000190208 0.003198655 -0.000545325 4 1 -0.000111032 -0.000000117 -0.000420696 5 1 0.000467703 0.000375111 -0.000167967 6 1 0.000467796 -0.000375171 -0.000168262 7 1 -0.000479223 0.000000217 -0.001359914 8 8 0.001371590 0.004417569 0.000898151 9 8 0.001369640 -0.004415761 0.000897956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417569 RMS 0.001748580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585803 RMS 0.001206590 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= -6.52D-03 DEPred=-6.65D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0885D-01 Trust test= 9.80D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01264 0.02182 0.02491 0.02789 0.07488 Eigenvalues --- 0.09819 0.11625 0.11931 0.15977 0.15988 Eigenvalues --- 0.22093 0.23111 0.27501 0.30393 0.34354 Eigenvalues --- 0.35886 0.35888 0.35896 0.42062 0.44302 Eigenvalues --- 0.56790 RFO step: Lambda=-3.34303589D-04 EMin= 1.26383459D-02 Quartic linear search produced a step of -0.01202. Iteration 1 RMS(Cart)= 0.01731619 RMS(Int)= 0.00020271 Iteration 2 RMS(Cart)= 0.00022811 RMS(Int)= 0.00007126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08891 -0.00037 0.00139 -0.00480 -0.00341 2.08550 R2 2.05987 0.00121 0.00144 0.00062 0.00206 2.06193 R3 2.69800 -0.00076 0.00071 -0.00319 -0.00249 2.69551 R4 2.69800 -0.00075 0.00071 -0.00319 -0.00249 2.69551 R5 2.51300 0.00072 -0.00003 0.00083 0.00080 2.51380 R6 2.03809 0.00008 0.00005 0.00008 0.00014 2.03823 R7 2.63149 -0.00022 0.00027 -0.00135 -0.00108 2.63041 R8 2.03809 0.00008 0.00005 0.00008 0.00014 2.03823 R9 2.63148 -0.00022 0.00027 -0.00134 -0.00107 2.63041 A1 1.93901 0.00022 -0.00022 0.00550 0.00527 1.94428 A2 1.90204 0.00081 0.00031 0.00367 0.00406 1.90609 A3 1.90204 0.00081 0.00031 0.00367 0.00406 1.90609 A4 1.91943 0.00081 0.00009 -0.00119 -0.00112 1.91831 A5 1.91944 0.00081 0.00009 -0.00119 -0.00113 1.91831 A6 1.88080 -0.00359 -0.00059 -0.01088 -0.01166 1.86914 A7 2.31471 0.00016 -0.00003 -0.00131 -0.00131 2.31341 A8 1.92914 -0.00152 0.00000 -0.00453 -0.00460 1.92454 A9 2.03820 0.00134 0.00002 0.00574 0.00579 2.04399 A10 2.31471 0.00016 -0.00003 -0.00131 -0.00130 2.31340 A11 1.92914 -0.00152 0.00000 -0.00453 -0.00460 1.92454 A12 2.03820 0.00134 0.00002 0.00574 0.00579 2.04399 A13 1.78891 0.00338 0.00010 0.01816 0.01813 1.80705 A14 1.78892 0.00338 0.00010 0.01816 0.01813 1.80705 D1 -1.64174 0.00009 0.00042 -0.03258 -0.03211 -1.67384 D2 2.51203 -0.00122 0.00043 -0.04100 -0.04056 2.47147 D3 0.41981 -0.00051 0.00063 -0.03231 -0.03162 0.38819 D4 1.64173 -0.00009 -0.00042 0.03258 0.03211 1.67385 D5 -2.51204 0.00122 -0.00043 0.04100 0.04056 -2.47147 D6 -0.41981 0.00051 -0.00063 0.03232 0.03163 -0.38819 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.08741 -0.00030 -0.00021 -0.00233 -0.00246 3.08495 D9 -3.08742 0.00030 0.00021 0.00234 0.00247 -3.08495 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.25945 -0.00020 -0.00049 0.01768 0.01735 -0.24210 D12 2.92678 0.00008 -0.00031 0.01979 0.01958 2.94636 D13 0.25946 0.00020 0.00049 -0.01769 -0.01736 0.24210 D14 -2.92678 -0.00008 0.00031 -0.01980 -0.01959 -2.94636 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.058930 0.001800 NO RMS Displacement 0.017247 0.001200 NO Predicted change in Energy=-1.658402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140538 0.000000 0.146749 2 6 0 0.969852 -0.665123 0.072835 3 6 0 0.969852 0.665123 0.072844 4 1 0 -1.473941 -0.000010 1.198781 5 1 0 1.762698 -1.394474 0.125591 6 1 0 1.762699 1.394473 0.125614 7 1 0 -1.988700 0.000007 -0.539673 8 8 0 -0.326033 -1.147316 -0.087497 9 8 0 -0.326032 1.147320 -0.087477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213955 0.000000 3 C 2.213954 1.330246 0.000000 4 H 1.103598 2.771688 2.771689 0.000000 5 H 3.220836 1.078583 2.207562 3.684033 0.000000 6 H 3.220836 2.207561 1.078583 3.684034 2.788947 7 H 1.091125 3.093637 3.093636 1.813063 4.057110 8 O 1.426403 1.391954 2.233823 2.070873 2.114070 9 O 1.426402 2.233823 1.391952 2.070874 3.296803 6 7 8 9 6 H 0.000000 7 H 4.057109 0.000000 8 O 3.296803 2.070090 0.000000 9 O 2.114070 2.070090 2.294636 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 1.130872 0.000000 0.115673 2 6 0 -0.979369 0.665123 0.037630 3 6 0 -0.979368 -0.665124 0.037628 4 1 0 1.462214 0.000002 1.168355 5 1 0 -1.772318 1.394473 0.088839 6 1 0 -1.772316 -1.394474 0.088839 7 1 0 1.980377 0.000001 -0.569086 8 8 0 0.316827 1.147318 -0.120159 9 8 0 0.316828 -1.147318 -0.120158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9634253 8.5641171 4.5667963 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 177.7901489297 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001761 0.000001 Ang= 0.20 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=7023140. 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) = -267.110398999 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.001817160 -0.000000605 -0.000112809 2 6 -0.001085636 -0.000714765 -0.000389834 3 6 -0.001084677 0.000714484 -0.000389062 4 1 -0.000823960 0.000000144 0.000404740 5 1 -0.000183322 -0.000045768 -0.000075072 6 1 -0.000183433 0.000045839 -0.000075125 7 1 -0.000508634 0.000000032 -0.000521444 8 8 0.001026446 -0.000531623 0.000579485 9 8 0.001026056 0.000532261 0.000579120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817160 RMS 0.000660925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223927 RMS 0.000427954 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= -1.84D-04 DEPred=-1.66D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 8.4853D-01 2.9600D-01 Trust test= 1.11D+00 RLast= 9.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.02166 0.02493 0.02788 0.07506 Eigenvalues --- 0.10222 0.11538 0.11853 0.15975 0.16153 Eigenvalues --- 0.22150 0.27496 0.29071 0.30188 0.34910 Eigenvalues --- 0.35888 0.35903 0.35965 0.42116 0.46299 Eigenvalues --- 0.56904 RFO step: Lambda=-8.39656556D-05 EMin= 7.92340469D-03 Quartic linear search produced a step of 0.13126. Iteration 1 RMS(Cart)= 0.01480596 RMS(Int)= 0.00017041 Iteration 2 RMS(Cart)= 0.00018548 RMS(Int)= 0.00006334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08550 0.00063 -0.00045 0.00208 0.00163 2.08713 R2 2.06193 0.00072 0.00027 0.00299 0.00326 2.06519 R3 2.69551 0.00025 -0.00033 0.00066 0.00031 2.69582 R4 2.69551 0.00025 -0.00033 0.00066 0.00031 2.69582 R5 2.51380 0.00079 0.00011 0.00138 0.00152 2.51532 R6 2.03823 -0.00011 0.00002 -0.00033 -0.00031 2.03792 R7 2.63041 -0.00122 -0.00014 -0.00334 -0.00347 2.62694 R8 2.03823 -0.00011 0.00002 -0.00033 -0.00031 2.03792 R9 2.63041 -0.00122 -0.00014 -0.00333 -0.00346 2.62695 A1 1.94428 -0.00028 0.00069 -0.00362 -0.00293 1.94135 A2 1.90609 0.00007 0.00053 0.00266 0.00322 1.90932 A3 1.90609 0.00007 0.00053 0.00265 0.00322 1.90931 A4 1.91831 -0.00018 -0.00015 -0.00298 -0.00308 1.91523 A5 1.91831 -0.00018 -0.00015 -0.00298 -0.00308 1.91523 A6 1.86914 0.00054 -0.00153 0.00466 0.00293 1.87208 A7 2.31341 0.00004 -0.00017 -0.00013 -0.00026 2.31315 A8 1.92454 0.00027 -0.00060 0.00192 0.00123 1.92578 A9 2.04399 -0.00030 0.00076 -0.00168 -0.00088 2.04311 A10 2.31340 0.00004 -0.00017 -0.00012 -0.00026 2.31315 A11 1.92454 0.00027 -0.00060 0.00192 0.00123 1.92578 A12 2.04399 -0.00030 0.00076 -0.00168 -0.00088 2.04311 A13 1.80705 -0.00050 0.00238 0.00247 0.00466 1.81171 A14 1.80705 -0.00050 0.00238 0.00247 0.00466 1.81170 D1 -1.67384 -0.00057 -0.00421 -0.03489 -0.03909 -1.71293 D2 2.47147 -0.00015 -0.00532 -0.03020 -0.03555 2.43592 D3 0.38819 -0.00014 -0.00415 -0.02772 -0.03186 0.35633 D4 1.67385 0.00057 0.00421 0.03489 0.03909 1.71293 D5 -2.47147 0.00015 0.00532 0.03020 0.03555 -2.43592 D6 -0.38819 0.00014 0.00415 0.02771 0.03186 -0.35633 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08495 0.00002 -0.00032 0.00247 0.00217 3.08712 D9 -3.08495 -0.00002 0.00032 -0.00248 -0.00217 -3.08712 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.24210 0.00015 0.00228 0.01735 0.01967 -0.22244 D12 2.94636 0.00013 0.00257 0.01526 0.01786 2.96422 D13 0.24210 -0.00015 -0.00228 -0.01734 -0.01966 0.22244 D14 -2.94636 -0.00013 -0.00257 -0.01526 -0.01786 -2.96422 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.049894 0.001800 NO RMS Displacement 0.014793 0.001200 NO Predicted change in Energy=-4.451765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140966 0.000000 0.152310 2 6 0 0.971919 -0.665524 0.071122 3 6 0 0.971919 0.665525 0.071133 4 1 0 -1.500344 -0.000008 1.196669 5 1 0 1.765504 -1.394561 0.112557 6 1 0 1.765505 1.394560 0.112582 7 1 0 -1.975430 0.000006 -0.553373 8 8 0 -0.324126 -1.148690 -0.067626 9 8 0 -0.324125 1.148694 -0.067608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.216708 0.000000 3 C 2.216708 1.331049 0.000000 4 H 1.104462 2.796757 2.796757 0.000000 5 H 3.223965 1.078420 2.208041 3.712929 0.000000 6 H 3.223965 2.208041 1.078420 3.712928 2.789121 7 H 1.092849 3.085415 3.085416 1.813381 4.047575 8 O 1.426566 1.390119 2.233912 2.073982 2.111746 9 O 1.426566 2.233912 1.390120 2.073982 3.296537 6 7 8 9 6 H 0.000000 7 H 4.047576 0.000000 8 O 3.296537 2.069362 0.000000 9 O 2.111747 2.069362 2.297384 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 1.133252 0.000000 0.105816 2 6 0 -0.980009 0.665524 0.035078 3 6 0 -0.980009 -0.665525 0.035079 4 1 0 1.497788 0.000000 1.148385 5 1 0 -1.773380 1.394561 0.080441 6 1 0 -1.773379 -1.394561 0.080444 7 1 0 1.964217 0.000000 -0.603983 8 8 0 0.315334 1.148692 -0.110070 9 8 0 0.315334 -1.148692 -0.110071 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9630547 8.5637302 4.5574023 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 177.7603249913 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001551 0.000000 Ang= -0.18 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=7023140. 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) = -267.110458051 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000008008 0.000000129 -0.000539654 2 6 -0.000195986 0.000760603 -0.000183304 3 6 -0.000195965 -0.000760636 -0.000183468 4 1 -0.000242530 -0.000000020 -0.000161017 5 1 -0.000079059 -0.000081404 -0.000005330 6 1 -0.000079132 0.000081427 -0.000005421 7 1 -0.000171235 -0.000000029 0.000266104 8 8 0.000485938 -0.000662344 0.000405935 9 8 0.000485978 0.000662275 0.000406155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760636 RMS 0.000359141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447827 RMS 0.000199035 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= -5.91D-05 DEPred=-4.45D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 8.4853D-01 2.8741D-01 Trust test= 1.33D+00 RLast= 9.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00453 0.02159 0.02496 0.02788 0.08049 Eigenvalues --- 0.10184 0.11567 0.11884 0.15977 0.16159 Eigenvalues --- 0.22208 0.27510 0.29024 0.31335 0.35888 Eigenvalues --- 0.35922 0.35954 0.36722 0.42191 0.45774 Eigenvalues --- 0.59028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.42059657D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54770 -0.54770 Iteration 1 RMS(Cart)= 0.01134917 RMS(Int)= 0.00012000 Iteration 2 RMS(Cart)= 0.00011105 RMS(Int)= 0.00007794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08713 -0.00007 0.00089 -0.00141 -0.00052 2.08661 R2 2.06519 -0.00004 0.00178 -0.00090 0.00088 2.06607 R3 2.69582 0.00043 0.00017 0.00166 0.00180 2.69762 R4 2.69582 0.00043 0.00017 0.00166 0.00180 2.69762 R5 2.51532 -0.00045 0.00083 -0.00177 -0.00090 2.51442 R6 2.03792 0.00000 -0.00017 0.00011 -0.00006 2.03786 R7 2.62694 -0.00019 -0.00190 0.00020 -0.00168 2.62526 R8 2.03792 0.00000 -0.00017 0.00011 -0.00006 2.03786 R9 2.62695 -0.00019 -0.00190 0.00020 -0.00168 2.62527 A1 1.94135 -0.00030 -0.00161 -0.00330 -0.00490 1.93645 A2 1.90932 -0.00004 0.00176 -0.00159 0.00023 1.90954 A3 1.90931 -0.00004 0.00176 -0.00158 0.00023 1.90954 A4 1.91523 0.00018 -0.00169 0.00315 0.00151 1.91675 A5 1.91523 0.00018 -0.00169 0.00315 0.00151 1.91674 A6 1.87208 0.00003 0.00161 0.00028 0.00165 1.87372 A7 2.31315 -0.00001 -0.00014 0.00005 -0.00004 2.31311 A8 1.92578 0.00027 0.00068 0.00097 0.00154 1.92732 A9 2.04311 -0.00025 -0.00048 -0.00090 -0.00134 2.04177 A10 2.31315 -0.00001 -0.00014 0.00005 -0.00004 2.31311 A11 1.92578 0.00027 0.00067 0.00097 0.00154 1.92732 A12 2.04311 -0.00025 -0.00048 -0.00090 -0.00134 2.04177 A13 1.81171 -0.00024 0.00255 0.00151 0.00383 1.81553 A14 1.81170 -0.00024 0.00255 0.00151 0.00383 1.81553 D1 -1.71293 -0.00019 -0.02141 -0.00942 -0.03080 -1.74373 D2 2.43592 0.00009 -0.01947 -0.00633 -0.02583 2.41009 D3 0.35633 -0.00025 -0.01745 -0.01201 -0.02946 0.32687 D4 1.71293 0.00019 0.02141 0.00942 0.03080 1.74373 D5 -2.43592 -0.00009 0.01947 0.00633 0.02583 -2.41009 D6 -0.35633 0.00025 0.01745 0.01202 0.02946 -0.32687 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08712 0.00007 0.00119 0.00274 0.00395 3.09107 D9 -3.08712 -0.00007 -0.00119 -0.00274 -0.00395 -3.09107 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -0.22244 0.00013 0.01077 0.00726 0.01807 -0.20436 D12 2.96422 0.00007 0.00978 0.00497 0.01478 2.97900 D13 0.22244 -0.00013 -0.01077 -0.00727 -0.01808 0.20436 D14 -2.96422 -0.00007 -0.00978 -0.00498 -0.01479 -2.97901 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000199 0.000300 YES Maximum Displacement 0.037692 0.001800 NO RMS Displacement 0.011333 0.001200 NO Predicted change in Energy=-1.672324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142222 0.000000 0.154930 2 6 0 0.974115 -0.665287 0.069401 3 6 0 0.974116 0.665288 0.069411 4 1 0 -1.520290 -0.000010 1.192377 5 1 0 1.768080 -1.394272 0.102906 6 1 0 1.768082 1.394271 0.102927 7 1 0 -1.967696 0.000007 -0.561962 8 8 0 -0.322164 -1.150155 -0.051122 9 8 0 -0.322164 1.150159 -0.051101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220091 0.000000 3 C 2.220091 1.330575 0.000000 4 H 1.104187 2.815266 2.815268 0.000000 5 H 3.227470 1.078389 2.207552 3.734206 0.000000 6 H 3.227471 2.207553 1.078389 3.734208 2.788543 7 H 1.093317 3.081474 3.081474 1.810490 4.042534 8 O 1.427518 1.389230 2.233988 2.074760 2.110080 9 O 1.427519 2.233988 1.389231 2.074760 3.296508 6 7 8 9 6 H 0.000000 7 H 4.042534 0.000000 8 O 3.296508 2.071619 0.000000 9 O 2.110081 2.071618 2.300314 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 1.136141 0.000000 0.096583 2 6 0 -0.980952 0.665288 0.032459 3 6 0 -0.980953 -0.665287 0.032458 4 1 0 1.524678 0.000001 1.130153 5 1 0 -1.774539 1.394272 0.073996 6 1 0 -1.774540 -1.394271 0.073994 7 1 0 1.954324 -0.000001 -0.628619 8 8 0 0.314041 1.150157 -0.101158 9 8 0 0.314042 -1.150157 -0.101157 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9552543 8.5637976 4.5472891 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 177.7015457585 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001139 0.000000 Ang= 0.13 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=7023140. 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) = -267.110477312 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000048802 0.000000173 0.000206886 2 6 0.000120858 0.000572886 -0.000026568 3 6 0.000120261 -0.000572736 -0.000026213 4 1 -0.000069452 0.000000058 -0.000074500 5 1 -0.000044157 -0.000058921 0.000002192 6 1 -0.000044173 0.000058959 0.000002262 7 1 0.000093286 -0.000000062 -0.000019022 8 8 -0.000112962 -0.000402443 -0.000032446 9 8 -0.000112464 0.000402087 -0.000032593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572886 RMS 0.000203062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296709 RMS 0.000098354 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-1.67D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 8.4853D-01 2.3571D-01 Trust test= 1.15D+00 RLast= 7.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00350 0.02153 0.02493 0.02788 0.08244 Eigenvalues --- 0.10059 0.11586 0.11911 0.15980 0.16072 Eigenvalues --- 0.22256 0.27480 0.28674 0.31729 0.34705 Eigenvalues --- 0.35888 0.35955 0.35997 0.42257 0.46384 Eigenvalues --- 0.59734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.37985805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11277 -0.01280 -0.09997 Iteration 1 RMS(Cart)= 0.00320823 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08661 -0.00005 0.00010 -0.00036 -0.00025 2.08636 R2 2.06607 -0.00006 0.00043 -0.00036 0.00007 2.06614 R3 2.69762 0.00014 0.00023 0.00043 0.00065 2.69827 R4 2.69762 0.00014 0.00023 0.00042 0.00065 2.69827 R5 2.51442 -0.00030 0.00005 -0.00071 -0.00065 2.51377 R6 2.03786 0.00001 -0.00004 0.00006 0.00002 2.03788 R7 2.62526 0.00015 -0.00054 0.00060 0.00007 2.62533 R8 2.03786 0.00001 -0.00004 0.00006 0.00002 2.03788 R9 2.62527 0.00014 -0.00054 0.00060 0.00007 2.62534 A1 1.93645 -0.00001 -0.00085 0.00012 -0.00073 1.93572 A2 1.90954 0.00002 0.00035 0.00047 0.00083 1.91038 A3 1.90954 0.00002 0.00035 0.00047 0.00083 1.91037 A4 1.91675 -0.00008 -0.00014 -0.00069 -0.00081 1.91593 A5 1.91674 -0.00008 -0.00014 -0.00069 -0.00081 1.91593 A6 1.87372 0.00012 0.00048 0.00034 0.00075 1.87447 A7 2.31311 0.00001 -0.00003 0.00023 0.00021 2.31332 A8 1.92732 0.00012 0.00030 0.00031 0.00058 1.92790 A9 2.04177 -0.00014 -0.00024 -0.00052 -0.00075 2.04102 A10 2.31311 0.00001 -0.00003 0.00023 0.00021 2.31332 A11 1.92732 0.00012 0.00030 0.00031 0.00058 1.92790 A12 2.04177 -0.00014 -0.00024 -0.00052 -0.00075 2.04102 A13 1.81553 -0.00019 0.00090 -0.00038 0.00044 1.81598 A14 1.81553 -0.00019 0.00090 -0.00038 0.00044 1.81598 D1 -1.74373 -0.00009 -0.00738 -0.00153 -0.00891 -1.75264 D2 2.41009 -0.00005 -0.00647 -0.00154 -0.00801 2.40208 D3 0.32687 0.00002 -0.00651 -0.00052 -0.00702 0.31984 D4 1.74373 0.00009 0.00738 0.00153 0.00890 1.75264 D5 -2.41009 0.00005 0.00647 0.00153 0.00801 -2.40208 D6 -0.32687 -0.00002 0.00651 0.00051 0.00702 -0.31985 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09107 0.00000 0.00066 0.00048 0.00115 3.09222 D9 -3.09107 0.00000 -0.00066 -0.00048 -0.00115 -3.09222 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.20436 0.00000 0.00400 0.00034 0.00436 -0.20000 D12 2.97900 -0.00001 0.00345 -0.00008 0.00338 2.98239 D13 0.20436 0.00000 -0.00400 -0.00034 -0.00435 0.20001 D14 -2.97901 0.00001 -0.00345 0.00008 -0.00338 -2.98239 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.010901 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-1.584407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142378 0.000000 0.156286 2 6 0 0.974653 -0.665115 0.068805 3 6 0 0.974654 0.665115 0.068817 4 1 0 -1.526059 -0.000008 1.191527 5 1 0 1.768556 -1.394275 0.100236 6 1 0 1.768557 1.394275 0.100261 7 1 0 -1.964480 0.000006 -0.564526 8 8 0 -0.321823 -1.150749 -0.046829 9 8 0 -0.321823 1.150752 -0.046810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220778 0.000000 3 C 2.220778 1.330230 0.000000 4 H 1.104053 2.820715 2.820714 0.000000 5 H 3.228109 1.078399 2.207342 3.740239 0.000000 6 H 3.228109 2.207342 1.078399 3.740238 2.788550 7 H 1.093354 3.079285 3.079286 1.809955 4.039986 8 O 1.427862 1.389267 2.234187 2.075551 2.109649 9 O 1.427862 2.234187 1.389268 2.075551 3.296736 6 7 8 9 6 H 0.000000 7 H 4.039987 0.000000 8 O 3.296737 2.071369 0.000000 9 O 2.109649 2.071369 2.301501 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 1.136692 0.000000 0.094533 2 6 0 -0.981217 0.665115 0.031815 3 6 0 -0.981218 -0.665115 0.031817 4 1 0 1.532450 -0.000001 1.125217 5 1 0 -1.774699 1.394275 0.072533 6 1 0 -1.774699 -1.394275 0.072535 7 1 0 1.950310 0.000000 -0.635842 8 8 0 0.313819 1.150750 -0.098964 9 8 0 0.313818 -1.150751 -0.098965 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9536028 8.5614253 4.5444065 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 177.6773719785 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110478990 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000076190 0.000000161 -0.000033594 2 6 0.000110384 0.000159500 -0.000007997 3 6 0.000110194 -0.000159472 -0.000008375 4 1 0.000049420 -0.000000049 -0.000025532 5 1 -0.000017897 -0.000020204 0.000003833 6 1 -0.000017851 0.000020193 0.000003797 7 1 0.000003132 0.000000019 -0.000006871 8 8 -0.000080578 -0.000107005 0.000037256 9 8 -0.000080613 0.000106857 0.000037485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159500 RMS 0.000068192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109139 RMS 0.000034496 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.68D-06 DEPred=-1.58D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4098D-02 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.02152 0.02481 0.02788 0.09129 Eigenvalues --- 0.10205 0.11593 0.11918 0.15733 0.15981 Eigenvalues --- 0.22267 0.26743 0.27520 0.30692 0.34266 Eigenvalues --- 0.35888 0.35953 0.36008 0.42272 0.47472 Eigenvalues --- 0.59119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.95755926D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17347 -0.09255 -0.11828 0.03735 Iteration 1 RMS(Cart)= 0.00101272 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08636 -0.00004 -0.00015 -0.00003 -0.00018 2.08618 R2 2.06614 0.00000 -0.00004 0.00015 0.00012 2.06626 R3 2.69827 0.00003 0.00025 -0.00002 0.00023 2.69850 R4 2.69827 0.00003 0.00025 -0.00002 0.00023 2.69850 R5 2.51377 -0.00007 -0.00024 0.00003 -0.00021 2.51356 R6 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03788 R7 2.62533 0.00011 0.00001 0.00020 0.00021 2.62554 R8 2.03788 0.00000 0.00001 -0.00001 0.00000 2.03788 R9 2.62534 0.00011 0.00001 0.00020 0.00021 2.62554 A1 1.93572 0.00002 -0.00041 0.00045 0.00004 1.93575 A2 1.91038 -0.00003 0.00004 -0.00025 -0.00021 1.91017 A3 1.91037 -0.00003 0.00004 -0.00025 -0.00021 1.91017 A4 1.91593 0.00001 0.00010 -0.00005 0.00005 1.91598 A5 1.91593 0.00001 0.00010 -0.00005 0.00005 1.91598 A6 1.87447 0.00002 0.00015 0.00014 0.00029 1.87477 A7 2.31332 0.00002 0.00004 0.00013 0.00017 2.31349 A8 1.92790 0.00002 0.00018 0.00000 0.00018 1.92808 A9 2.04102 -0.00004 -0.00021 -0.00013 -0.00033 2.04069 A10 2.31332 0.00002 0.00004 0.00013 0.00017 2.31350 A11 1.92790 0.00002 0.00018 0.00000 0.00018 1.92808 A12 2.04102 -0.00004 -0.00021 -0.00013 -0.00033 2.04069 A13 1.81598 -0.00002 0.00021 0.00002 0.00023 1.81621 A14 1.81598 -0.00002 0.00021 0.00002 0.00023 1.81621 D1 -1.75264 0.00001 -0.00258 -0.00010 -0.00268 -1.75531 D2 2.40208 0.00000 -0.00215 -0.00047 -0.00262 2.39946 D3 0.31984 -0.00003 -0.00241 -0.00046 -0.00287 0.31697 D4 1.75264 -0.00001 0.00258 0.00010 0.00268 1.75532 D5 -2.40208 0.00000 0.00215 0.00047 0.00262 -2.39946 D6 -0.31985 0.00003 0.00241 0.00046 0.00288 -0.31697 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09222 0.00001 0.00044 0.00021 0.00065 3.09286 D9 -3.09222 -0.00001 -0.00044 -0.00020 -0.00064 -3.09286 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -0.20000 0.00002 0.00148 0.00030 0.00178 -0.19822 D12 2.98239 0.00001 0.00112 0.00012 0.00124 2.98363 D13 0.20001 -0.00002 -0.00148 -0.00031 -0.00179 0.19822 D14 -2.98239 -0.00001 -0.00112 -0.00013 -0.00124 -2.98363 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002971 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-1.600692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142541 0.000000 0.156521 2 6 0 0.974894 -0.665058 0.068582 3 6 0 0.974895 0.665059 0.068593 4 1 0 -1.527569 -0.000010 1.191163 5 1 0 1.768694 -1.394357 0.099421 6 1 0 1.768695 1.394356 0.099443 7 1 0 -1.963700 0.000007 -0.565459 8 8 0 -0.321755 -1.150971 -0.045259 9 8 0 -0.321755 1.150974 -0.045238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221164 0.000000 3 C 2.221164 1.330117 0.000000 4 H 1.103961 2.822198 2.822198 0.000000 5 H 3.228434 1.078399 2.207320 3.741852 0.000000 6 H 3.228434 2.207320 1.078399 3.741853 2.788713 7 H 1.093415 3.078905 3.078905 1.809953 4.039441 8 O 1.427984 1.389378 2.234330 2.075437 2.109537 9 O 1.427984 2.234330 1.389379 2.075437 3.296910 6 7 8 9 6 H 0.000000 7 H 4.039441 0.000000 8 O 3.296910 2.071555 0.000000 9 O 2.109538 2.071555 2.301946 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 1.136963 0.000000 0.093678 2 6 0 -0.981386 0.665058 0.031507 3 6 0 -0.981386 -0.665059 0.031506 4 1 0 1.534547 0.000001 1.123560 5 1 0 -1.774752 1.394356 0.072006 6 1 0 -1.774752 -1.394357 0.072004 7 1 0 1.949279 0.000000 -0.638237 8 8 0 0.313783 1.150973 -0.098093 9 8 0 0.313784 -1.150973 -0.098092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522100 8.5604977 4.5430817 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 177.6641447605 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023140. 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) = -267.110479147 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000032623 0.000000027 0.000016081 2 6 0.000023179 0.000014398 0.000003034 3 6 0.000022953 -0.000014262 0.000003283 4 1 0.000004055 0.000000025 -0.000007994 5 1 -0.000005643 -0.000004022 -0.000000873 6 1 -0.000005666 0.000003993 -0.000000817 7 1 0.000017605 -0.000000039 0.000005057 8 8 -0.000012064 0.000000577 -0.000008809 9 8 -0.000011796 -0.000000698 -0.000008962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032623 RMS 0.000011823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017835 RMS 0.000006731 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.57D-07 DEPred=-1.60D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 7.47D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.02152 0.02480 0.02788 0.09788 Eigenvalues --- 0.10211 0.11595 0.11920 0.15105 0.15982 Eigenvalues --- 0.22272 0.27147 0.27579 0.30087 0.34336 Eigenvalues --- 0.35888 0.35955 0.36012 0.42279 0.46471 Eigenvalues --- 0.58274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01714 0.01618 -0.04363 0.00708 0.00323 Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08618 -0.00001 -0.00001 -0.00002 -0.00004 2.08615 R2 2.06626 -0.00002 -0.00002 -0.00004 -0.00006 2.06620 R3 2.69850 0.00000 0.00001 0.00000 0.00000 2.69850 R4 2.69850 0.00000 0.00001 0.00000 0.00000 2.69850 R5 2.51356 -0.00001 -0.00002 0.00001 -0.00001 2.51354 R6 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R7 2.62554 0.00002 0.00003 0.00001 0.00004 2.62559 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62554 0.00002 0.00003 0.00001 0.00004 2.62559 A1 1.93575 0.00000 0.00004 0.00002 0.00006 1.93581 A2 1.91017 0.00000 0.00001 0.00002 0.00003 1.91020 A3 1.91017 0.00000 0.00001 0.00002 0.00003 1.91019 A4 1.91598 0.00000 -0.00003 -0.00001 -0.00004 1.91594 A5 1.91598 0.00000 -0.00003 -0.00001 -0.00004 1.91594 A6 1.87477 -0.00001 0.00000 -0.00004 -0.00004 1.87473 A7 2.31349 0.00001 0.00001 0.00005 0.00006 2.31355 A8 1.92808 0.00000 0.00000 -0.00002 -0.00001 1.92807 A9 2.04069 0.00000 -0.00001 -0.00003 -0.00005 2.04064 A10 2.31350 0.00001 0.00001 0.00005 0.00006 2.31355 A11 1.92808 0.00000 0.00000 -0.00002 -0.00001 1.92807 A12 2.04069 0.00000 -0.00001 -0.00003 -0.00005 2.04064 A13 1.81621 0.00001 -0.00004 0.00005 0.00002 1.81623 A14 1.81621 0.00001 -0.00004 0.00005 0.00002 1.81623 D1 -1.75531 0.00000 0.00010 -0.00006 0.00004 -1.75527 D2 2.39946 -0.00001 0.00007 -0.00009 -0.00002 2.39944 D3 0.31697 0.00000 0.00012 -0.00005 0.00007 0.31704 D4 1.75532 0.00000 -0.00010 0.00006 -0.00004 1.75527 D5 -2.39946 0.00001 -0.00007 0.00009 0.00002 -2.39944 D6 -0.31697 0.00000 -0.00012 0.00005 -0.00007 -0.31704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09286 0.00000 0.00000 -0.00003 -0.00003 3.09284 D9 -3.09286 0.00000 0.00000 0.00002 0.00002 -3.09284 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19822 0.00000 -0.00007 0.00003 -0.00005 -0.19827 D12 2.98363 0.00000 -0.00008 0.00005 -0.00003 2.98360 D13 0.19822 0.00000 0.00007 -0.00002 0.00005 0.19827 D14 -2.98363 0.00000 0.00008 -0.00004 0.00003 -2.98360 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-3.487252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9106 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4444 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4444 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7775 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7775 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4162 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5535 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4711 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9227 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5535 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4711 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9227 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0611 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0611 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5721 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4788 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1611 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5722 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4788 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.161 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.208 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2079 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3573 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9493 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3571 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142541 0.000000 0.156521 2 6 0 0.974894 -0.665058 0.068582 3 6 0 0.974895 0.665059 0.068593 4 1 0 -1.527569 -0.000010 1.191163 5 1 0 1.768694 -1.394357 0.099421 6 1 0 1.768695 1.394356 0.099443 7 1 0 -1.963700 0.000007 -0.565459 8 8 0 -0.321755 -1.150971 -0.045259 9 8 0 -0.321755 1.150974 -0.045238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221164 0.000000 3 C 2.221164 1.330117 0.000000 4 H 1.103961 2.822198 2.822198 0.000000 5 H 3.228434 1.078399 2.207320 3.741852 0.000000 6 H 3.228434 2.207320 1.078399 3.741853 2.788713 7 H 1.093415 3.078905 3.078905 1.809953 4.039441 8 O 1.427984 1.389378 2.234330 2.075437 2.109537 9 O 1.427984 2.234330 1.389379 2.075437 3.296910 6 7 8 9 6 H 0.000000 7 H 4.039441 0.000000 8 O 3.296910 2.071555 0.000000 9 O 2.109538 2.071555 2.301946 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 1.136963 0.000000 0.093678 2 6 0 -0.981386 0.665058 0.031507 3 6 0 -0.981386 -0.665059 0.031506 4 1 0 1.534547 0.000001 1.123560 5 1 0 -1.774752 1.394356 0.072006 6 1 0 -1.774752 -1.394357 0.072004 7 1 0 1.949279 0.000000 -0.638237 8 8 0 0.313783 1.150973 -0.098093 9 8 0 0.313784 -1.150973 -0.098092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522100 8.5604977 4.5430817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19469 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82784 0.83252 0.86842 0.89890 0.96009 Alpha virt. eigenvalues -- 1.00702 1.03435 1.05748 1.05965 1.15362 Alpha virt. eigenvalues -- 1.21345 1.28715 1.39391 1.44132 1.45427 Alpha virt. eigenvalues -- 1.51819 1.57129 1.68542 1.71640 1.86122 Alpha virt. eigenvalues -- 1.91128 1.93719 1.97944 1.99312 2.06405 Alpha virt. eigenvalues -- 2.14246 2.18739 2.24267 2.26743 2.37797 Alpha virt. eigenvalues -- 2.42049 2.52271 2.55136 2.68950 2.71584 Alpha virt. eigenvalues -- 2.72855 2.86866 2.90454 3.10265 3.91136 Alpha virt. eigenvalues -- 4.02926 4.14599 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S 0.00000 -0.00281 -0.01356 0.00268 0.00000 7 3PX 0.00000 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 0.00000 0.00000 0.00000 -0.00029 9 3PZ 0.00000 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70180 0.70216 17 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00020 0.00006 0.00078 0.00077 19 2PY -0.00008 0.00014 0.00015 0.00042 -0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00175 -0.00117 0.00055 -0.00468 -0.01147 22 3PX 0.00162 -0.00043 0.00114 -0.00018 0.00014 23 3PY 0.00015 -0.00051 -0.00080 -0.00011 0.00280 24 3PZ -0.00015 0.00009 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00002 -0.00012 -0.00696 -0.00680 28 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70183 -0.70213 32 2S 0.00017 0.00023 -0.00034 0.03426 -0.03497 33 2PX 0.00029 0.00020 0.00006 0.00078 -0.00077 34 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00176 -0.00117 0.00055 -0.00468 0.01146 37 3PX -0.00162 -0.00042 0.00114 -0.00018 -0.00014 38 3PY 0.00015 0.00050 0.00080 0.00011 0.00280 39 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00027 0.00011 0.00066 0.00115 0.00121 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00236 0.00035 0.00000 54 8 O 1S -0.70080 0.70313 -0.00007 0.00004 -0.00005 55 2S -0.01815 0.01833 0.00000 0.00043 0.00011 56 2PX 0.00022 -0.00020 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0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67255 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45826 7 3PX 0.18290 8 3PY 0.09873 9 3PZ 0.29806 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62554 19 2PY 0.77079 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11662 23 3PY 0.16230 24 3PZ 0.43845 25 4XX 0.01377 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62554 34 2PY 0.77079 35 2PZ 0.64301 36 3S 0.44911 37 3PX 0.11662 38 3PY 0.16230 39 3PZ 0.43845 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32558 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53974 53 2S 0.30151 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96236 58 2PZ 1.13059 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96236 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655118 -0.060701 -0.060701 0.352138 0.006379 0.006379 2 C -0.060701 4.824587 0.629385 0.007490 0.372554 -0.041802 3 C -0.060701 0.629385 4.824587 0.007490 -0.041802 0.372554 4 H 0.352138 0.007490 0.007490 0.673669 -0.000052 -0.000052 5 H 0.006379 0.372554 -0.041802 -0.000052 0.529480 0.000924 6 H 0.006379 -0.041802 0.372554 -0.000052 0.000924 0.529480 7 H 0.370638 0.004576 0.004576 -0.067039 -0.000197 -0.000197 8 O 0.264414 0.249820 -0.046099 -0.054126 -0.034817 0.002674 9 O 0.264414 -0.046099 0.249820 -0.054126 0.002674 -0.034817 7 8 9 1 C 0.370638 0.264414 0.264414 2 C 0.004576 0.249820 -0.046099 3 C 0.004576 -0.046099 0.249820 4 H -0.067039 -0.054126 -0.054126 5 H -0.000197 -0.034817 0.002674 6 H -0.000197 0.002674 -0.034817 7 H 0.593430 -0.032268 -0.032268 8 O -0.032268 8.165768 -0.042679 9 O -0.032268 -0.042679 8.165769 Mulliken charges: 1 1 C 0.201925 2 C 0.060191 3 C 0.060191 4 H 0.134608 5 H 0.164856 6 H 0.164856 7 H 0.158750 8 O -0.472688 9 O -0.472688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495282 2 C 0.225047 3 C 0.225047 8 O -0.472688 9 O -0.472688 Electronic spatial extent (au): = 296.4324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3871 Tot= 0.7095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8554 ZZ= -29.5571 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0351 ZZ= -1.7368 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0994 YYY= 0.0000 ZZZ= -0.8341 XYY= -6.3062 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2718 YZZ= 0.0000 YYZ= 0.3635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6578 YYYY= -155.0412 ZZZZ= -35.1721 XXXY= 0.0000 XXXZ= -3.0396 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1107 ZZZY= 0.0000 XXYY= -46.7633 XXZZ= -36.6561 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0872 ZZXY= 0.0000 N-N= 1.776641447605D+02 E-N=-9.803338812843D+02 KE= 2.647883931827D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292838 15.888547 4 O -10.235169 15.873853 5 O -10.234268 15.887495 6 O -1.109335 2.289697 7 O -1.013669 2.786231 8 O -0.769477 1.767350 9 O -0.650074 1.926323 10 O -0.613124 1.765255 11 O -0.539381 1.341834 12 O -0.505167 1.277450 13 O -0.452071 1.630960 14 O -0.441432 1.749952 15 O -0.388714 2.034535 16 O -0.367143 2.412097 17 O -0.352464 1.370572 18 O -0.337721 2.362173 19 O -0.195921 1.975842 20 V 0.037961 1.654364 21 V 0.115621 1.811129 22 V 0.119241 1.062743 23 V 0.130582 1.302553 24 V 0.141137 1.852200 25 V 0.166531 1.457492 26 V 0.166781 1.208554 27 V 0.194694 2.514690 28 V 0.324185 1.770023 29 V 0.391476 2.410012 30 V 0.482870 1.804232 31 V 0.518160 2.098925 32 V 0.533213 2.401314 33 V 0.545197 2.660881 34 V 0.580456 1.855999 35 V 0.604327 2.568286 36 V 0.622942 2.167919 37 V 0.668653 2.012148 38 V 0.729472 2.130008 39 V 0.809643 2.682859 40 V 0.827837 2.796772 41 V 0.832517 2.633918 42 V 0.868422 2.432643 43 V 0.898904 2.691900 44 V 0.960086 3.301936 45 V 1.007015 2.498529 46 V 1.034347 2.497955 47 V 1.057477 3.079704 48 V 1.059652 2.787007 49 V 1.153622 2.738070 50 V 1.213447 2.662364 51 V 1.287147 3.091241 52 V 1.393907 2.491823 53 V 1.441320 2.704973 54 V 1.454268 2.736713 55 V 1.518194 2.852331 56 V 1.571290 2.712078 57 V 1.685425 2.815886 58 V 1.716397 2.747158 59 V 1.861223 3.319205 60 V 1.911277 3.618898 61 V 1.937190 3.620959 62 V 1.979441 3.840121 63 V 1.993116 3.554350 64 V 2.064052 3.604936 65 V 2.142456 3.557304 66 V 2.187392 3.889306 67 V 2.242668 3.531726 68 V 2.267426 3.591075 69 V 2.377973 3.637082 70 V 2.420488 3.728328 71 V 2.522711 3.775949 72 V 2.551362 4.350660 73 V 2.689498 4.423451 74 V 2.715839 4.284147 75 V 2.728546 4.876688 76 V 2.868658 4.608966 77 V 2.904545 4.700050 78 V 3.102653 4.777191 79 V 3.911363 10.626517 80 V 4.029265 11.035448 81 V 4.145986 10.299038 82 V 4.293926 10.139390 83 V 4.337302 10.004310 Total kinetic energy from orbitals= 2.647883931827D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C3H4O2|MG5715|28-J an-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.14254 1467,-0.0000001159,0.1565210325|C,0.9748943131,-0.6650584325,0.0685823 356|C,0.9748949307,0.6650586567,0.0685928537|H,-1.5275689492,-0.000009 5306,1.1911625653|H,1.7686939331,-1.394356938,0.0994212388|H,1.7686949 677,1.3943562911,0.099443298|H,-1.9637003337,0.0000068372,-0.565459201 2|O,-0.3217554007,-1.1509712512,-0.0452589817|O,-0.3217549941,1.150974 4831,-0.045238141||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791| RMSD=5.479e-009|RMSF=1.182e-005|Dipole=0.2357833,-0.000002,0.1494267|Q uadrupole=3.5488626,-2.2565115,-1.2923511,-0.000001,0.0156508,-0.00001 21|PG=C01 [X(C3H4O2)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 14:12:45 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.142541467,-0.0000001159,0.1565210325 C,0,0.9748943131,-0.6650584325,0.0685823356 C,0,0.9748949307,0.6650586567,0.0685928537 H,0,-1.5275689492,-0.0000095306,1.1911625653 H,0,1.7686939331,-1.394356938,0.0994212388 H,0,1.7686949677,1.3943562911,0.099443298 H,0,-1.9637003337,0.0000068372,-0.5654592012 O,0,-0.3217554007,-1.1509712512,-0.0452589817 O,0,-0.3217549941,1.1509744831,-0.045238141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9106 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4444 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4444 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7775 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7775 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4162 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5535 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4711 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.9227 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5535 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4711 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.9227 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0611 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0611 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -100.5721 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 137.4788 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 18.1611 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 100.5722 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -137.4788 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -18.161 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 177.208 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -177.2079 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.3573 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 170.9493 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 11.3571 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -170.9494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142541 0.000000 0.156521 2 6 0 0.974894 -0.665058 0.068582 3 6 0 0.974895 0.665059 0.068593 4 1 0 -1.527569 -0.000010 1.191163 5 1 0 1.768694 -1.394357 0.099421 6 1 0 1.768695 1.394356 0.099443 7 1 0 -1.963700 0.000007 -0.565459 8 8 0 -0.321755 -1.150971 -0.045259 9 8 0 -0.321755 1.150974 -0.045238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221164 0.000000 3 C 2.221164 1.330117 0.000000 4 H 1.103961 2.822198 2.822198 0.000000 5 H 3.228434 1.078399 2.207320 3.741852 0.000000 6 H 3.228434 2.207320 1.078399 3.741853 2.788713 7 H 1.093415 3.078905 3.078905 1.809953 4.039441 8 O 1.427984 1.389378 2.234330 2.075437 2.109537 9 O 1.427984 2.234330 1.389379 2.075437 3.296910 6 7 8 9 6 H 0.000000 7 H 4.039441 0.000000 8 O 3.296910 2.071555 0.000000 9 O 2.109538 2.071555 2.301946 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 1.136963 0.000000 0.093678 2 6 0 -0.981386 0.665058 0.031507 3 6 0 -0.981386 -0.665059 0.031506 4 1 0 1.534547 0.000001 1.123560 5 1 0 -1.774752 1.394356 0.072006 6 1 0 -1.774752 -1.394357 0.072004 7 1 0 1.949279 0.000000 -0.638237 8 8 0 0.313783 1.150973 -0.098093 9 8 0 0.313784 -1.150973 -0.098092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522100 8.5604977 4.5430817 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148548736440 0.000000871437 0.177026032330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148548736440 0.000000871437 0.177026032330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148548736440 0.000000871437 0.177026032330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148548736440 0.000000871437 0.177026032330 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854550930415 1.256778042152 0.059540420822 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 -1.854550930415 1.256778042152 0.059540420822 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 -1.854550930415 1.256778042152 0.059540420822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854550930415 1.256778042152 0.059540420822 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854550644579 -1.256778981135 0.059538518640 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 -1.854550644579 -1.256778981135 0.059538518640 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 -1.854550644579 -1.256778981135 0.059538518640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854550644579 -1.256778981135 0.059538518640 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899873612674 0.000002151944 2.123220311961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899873612674 0.000002151944 2.123220311961 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353795644943 2.634951101028 0.136071369404 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 -3.353795644943 2.634951101028 0.136071369404 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353794554066 -2.634953165363 0.136067388696 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 -3.353794554066 -2.634953165363 0.136067388696 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683603912331 0.000000462431 -1.206093057615 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 3.683603912331 0.000000462431 -1.206093057615 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592963453323 2.175023496367 -0.185369328700 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 0.592963453323 2.175023496367 -0.185369328700 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 0.592963453323 2.175023496367 -0.185369328700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592963453323 2.175023496367 -0.185369328700 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592965259843 -2.175023514463 -0.185367651700 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 0.592965259843 -2.175023514463 -0.185367651700 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 0.592965259843 -2.175023514463 -0.185367651700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592965259843 -2.175023514463 -0.185367651700 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 177.6641447605 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= 2.22D-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\mg5715\Desktop\computational lab\exercise 2\reactant\1_3dioxole_b3lyp_breaksy.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=7023140. 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) = -267.110479147 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+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= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01367 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19469 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66865 0.72947 0.80964 Alpha virt. eigenvalues -- 0.82784 0.83252 0.86842 0.89890 0.96009 Alpha virt. eigenvalues -- 1.00702 1.03435 1.05748 1.05965 1.15362 Alpha virt. eigenvalues -- 1.21345 1.28715 1.39391 1.44132 1.45427 Alpha virt. eigenvalues -- 1.51819 1.57129 1.68542 1.71640 1.86122 Alpha virt. eigenvalues -- 1.91128 1.93719 1.97944 1.99312 2.06405 Alpha virt. eigenvalues -- 2.14246 2.18739 2.24267 2.26743 2.37797 Alpha virt. eigenvalues -- 2.42049 2.52271 2.55136 2.68950 2.71584 Alpha virt. eigenvalues -- 2.72855 2.86866 2.90454 3.10265 3.91136 Alpha virt. eigenvalues -- 4.02926 4.14599 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29284 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00005 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00002 0.00000 0.00000 0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70184 -0.70212 17 2S 0.00017 0.00022 -0.00034 0.03427 -0.03497 18 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00178 -0.00114 0.00055 -0.00468 0.01146 22 3PX -0.00162 -0.00040 0.00114 -0.00018 -0.00014 23 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70179 0.70217 32 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00173 -0.00120 0.00055 -0.00468 -0.01147 37 3PX 0.00161 -0.00046 0.00114 -0.00018 0.00014 38 3PY -0.00014 0.00051 0.00080 0.00011 -0.00280 39 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00236 0.00035 0.00000 54 8 O 1S 0.71508 0.68860 -0.00007 0.00004 0.00005 55 2S 0.01853 0.01795 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 57 2PY -0.00065 -0.00060 -0.00001 -0.00007 -0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00953 0.00871 0.00123 -0.00178 -0.00048 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 61 3PY -0.00025 -0.00032 0.00046 0.00099 -0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00590 -0.00567 -0.00023 -0.00019 0.00051 64 4YY -0.00590 -0.00573 -0.00054 0.00014 0.00013 65 4ZZ -0.00588 -0.00560 0.00010 0.00040 -0.00020 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ 0.00001 0.00001 0.00011 0.00010 -0.00004 69 9 O 1S -0.68858 0.71509 -0.00007 0.00004 -0.00005 70 2S -0.01783 0.01864 0.00000 0.00043 0.00011 71 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 72 2PY -0.00063 0.00063 0.00001 0.00007 -0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00919 0.00906 0.00123 -0.00178 0.00048 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 76 3PY -0.00024 0.00032 -0.00046 -0.00099 -0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00569 -0.00589 -0.00023 -0.00019 -0.00051 79 4YY 0.00568 -0.00594 -0.00054 0.00014 -0.00013 80 4ZZ 0.00567 -0.00582 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 83 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01367 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08251 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26936 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08639 0.00000 4 2PY 0.00000 0.12691 0.00000 0.00000 0.21810 5 2PZ -0.01565 0.00000 0.01361 0.02182 0.00000 6 3S 0.02884 0.00000 -0.16664 0.25460 0.00000 7 3PX 0.01161 0.00000 -0.01385 0.03060 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05636 9 3PZ 0.00604 0.00000 -0.00129 0.01577 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01824 14 4XZ 0.00281 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00689 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06784 0.09894 17 2S 0.10884 0.08522 0.26496 0.13719 -0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11509 0.00283 19 2PY -0.00969 0.04793 -0.08112 -0.16434 -0.14875 20 2PZ -0.00606 -0.00653 -0.00351 0.01954 0.00551 21 3S 0.03816 -0.01287 0.17511 0.10886 -0.17888 22 3PX -0.00536 -0.03692 -0.01209 -0.03221 0.02018 23 3PY 0.00230 0.02735 -0.00855 -0.02791 -0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00667 -0.00049 25 4XX 0.01170 0.01444 -0.00542 -0.01368 -0.00550 26 4YY -0.00128 -0.00834 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00198 29 4XZ -0.00171 -0.00201 -0.00111 0.00266 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06784 -0.09894 32 2S 0.10884 -0.08522 0.26496 0.13719 0.20541 33 2PX 0.07564 -0.07492 -0.00343 -0.11509 -0.00283 34 2PY 0.00969 0.04793 0.08112 0.16434 -0.14875 35 2PZ -0.00606 0.00653 -0.00351 0.01954 -0.00551 36 3S 0.03816 0.01287 0.17511 0.10886 0.17888 37 3PX -0.00536 0.03692 -0.01209 -0.03221 -0.02018 38 3PY -0.00230 0.02735 0.00855 0.02791 -0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00667 0.00049 40 4XX 0.01170 -0.01444 -0.00542 -0.01368 0.00550 41 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 43 4XY -0.00253 0.00746 0.00279 0.01215 0.00198 44 4XZ -0.00171 0.00201 -0.00111 0.00266 -0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 46 4 H 1S 0.02494 0.00000 -0.06699 0.11630 0.00000 47 2S -0.00167 0.00000 -0.01242 0.03108 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04544 -0.12898 49 2S -0.00529 -0.01473 0.01203 0.01173 -0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04544 0.12898 51 2S -0.00529 0.01473 0.01203 0.01173 0.05316 52 7 H 1S 0.02422 0.00000 -0.07769 0.11914 0.00000 53 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 54 8 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 55 2S 0.28296 0.33477 -0.04955 -0.16679 0.06556 56 2PX -0.02429 -0.03385 -0.15634 0.11048 0.25313 57 2PY -0.08772 -0.06200 0.03181 -0.08971 -0.05713 58 2PZ 0.01461 0.01589 -0.00375 0.01783 0.00516 59 3S 0.28213 0.35684 -0.05032 -0.21264 0.08218 60 3PX -0.00837 -0.02416 -0.07409 0.04203 0.12092 61 3PY -0.05240 -0.03823 0.01263 -0.05059 -0.02369 62 3PZ 0.00752 0.00899 -0.00103 0.00865 0.00153 63 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY -0.00045 0.00172 0.01558 -0.00323 -0.01033 67 4XZ -0.00036 -0.00078 -0.00264 0.00074 0.00300 68 4YZ -0.00307 -0.00233 0.00086 -0.00283 -0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 70 2S 0.28296 -0.33477 -0.04955 -0.16679 -0.06556 71 2PX -0.02429 0.03385 -0.15634 0.11048 -0.25313 72 2PY 0.08772 -0.06200 -0.03181 0.08971 -0.05713 73 2PZ 0.01461 -0.01589 -0.00375 0.01783 -0.00516 74 3S 0.28213 -0.35684 -0.05032 -0.21264 -0.08218 75 3PX -0.00837 0.02416 -0.07409 0.04203 -0.12092 76 3PY 0.05240 -0.03823 -0.01263 0.05059 -0.02369 77 3PZ 0.00752 -0.00899 -0.00103 0.00865 -0.00153 78 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00784 0.00003 -0.00574 0.01011 -0.00423 80 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 81 4XY 0.00045 0.00172 -0.01558 0.00323 -0.01033 82 4XZ -0.00036 0.00078 -0.00264 0.00074 -0.00300 83 4YZ 0.00307 -0.00233 -0.00086 0.00283 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 1 1 C 1S -0.01371 -0.00990 0.00000 -0.02617 -0.04127 2 2S 0.02986 0.01881 0.00000 0.05366 0.10339 3 2PX 0.21844 -0.02061 0.00000 0.31798 -0.16311 4 2PY 0.00000 0.00000 0.21549 0.00000 0.00000 5 2PZ 0.00325 0.37799 0.00000 -0.00296 -0.05736 6 3S 0.04732 0.03459 0.00000 0.07004 0.11123 7 3PX 0.07518 -0.01865 0.00000 0.12322 -0.06827 8 3PY 0.00000 0.00000 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0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00012 0.00000 0.00003 0.00000 0.00000 81 4XY 0.00007 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66468 58 2PZ 0.00000 0.00000 0.82414 59 3S 0.00000 0.00000 0.00000 0.73075 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 61 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00578 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27080 62 3PZ 0.00000 0.42628 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00578 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02567 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44882 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66468 73 2PZ 0.00000 0.00000 0.82414 74 3S 0.00000 0.00000 0.00000 0.73075 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27080 77 3PZ 0.00000 0.42628 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67255 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45826 7 3PX 0.18290 8 3PY 0.09873 9 3PZ 0.29806 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62554 19 2PY 0.77079 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11662 23 3PY 0.16230 24 3PZ 0.43845 25 4XX 0.01377 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62554 34 2PY 0.77079 35 2PZ 0.64301 36 3S 0.44911 37 3PX 0.11662 38 3PY 0.16230 39 3PZ 0.43845 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32558 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53974 53 2S 0.30151 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96236 58 2PZ 1.13059 59 3S 1.00045 60 3PX 0.40389 61 3PY 0.56002 62 3PZ 0.68730 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96236 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655117 -0.060701 -0.060701 0.352138 0.006379 0.006379 2 C -0.060701 4.824587 0.629385 0.007490 0.372554 -0.041802 3 C -0.060701 0.629385 4.824587 0.007490 -0.041802 0.372554 4 H 0.352138 0.007490 0.007490 0.673669 -0.000052 -0.000052 5 H 0.006379 0.372554 -0.041802 -0.000052 0.529480 0.000924 6 H 0.006379 -0.041802 0.372554 -0.000052 0.000924 0.529480 7 H 0.370638 0.004576 0.004576 -0.067039 -0.000197 -0.000197 8 O 0.264414 0.249820 -0.046099 -0.054126 -0.034817 0.002674 9 O 0.264414 -0.046099 0.249820 -0.054126 0.002674 -0.034817 7 8 9 1 C 0.370638 0.264414 0.264414 2 C 0.004576 0.249820 -0.046099 3 C 0.004576 -0.046099 0.249820 4 H -0.067039 -0.054126 -0.054126 5 H -0.000197 -0.034817 0.002674 6 H -0.000197 0.002674 -0.034817 7 H 0.593430 -0.032268 -0.032268 8 O -0.032268 8.165768 -0.042679 9 O -0.032268 -0.042679 8.165768 Mulliken charges: 1 1 C 0.201925 2 C 0.060191 3 C 0.060191 4 H 0.134608 5 H 0.164856 6 H 0.164856 7 H 0.158749 8 O -0.472688 9 O -0.472688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495282 2 C 0.225047 3 C 0.225047 8 O -0.472688 9 O -0.472688 APT charges: 1 1 C 0.770073 2 C 0.237588 3 C 0.237588 4 H -0.097179 5 H 0.082457 6 H 0.082457 7 H -0.046168 8 O -0.633408 9 O -0.633408 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626727 2 C 0.320044 3 C 0.320045 8 O -0.633408 9 O -0.633408 Electronic spatial extent (au): = 296.4324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3871 Tot= 0.7095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8554 ZZ= -29.5571 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0351 ZZ= -1.7368 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0994 YYY= 0.0000 ZZZ= -0.8341 XYY= -6.3062 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2718 YZZ= 0.0000 YYZ= 0.3635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6578 YYYY= -155.0412 ZZZZ= -35.1721 XXXY= 0.0000 XXXZ= -3.0396 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1107 ZZZY= 0.0000 XXYY= -46.7633 XXZZ= -36.6561 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0872 ZZXY= 0.0000 N-N= 1.776641447605D+02 E-N=-9.803338825531D+02 KE= 2.647883937576D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176770 29.026880 2 O -19.176766 29.027150 3 O -10.292838 15.888547 4 O -10.235169 15.873853 5 O -10.234268 15.887495 6 O -1.109335 2.289697 7 O -1.013669 2.786231 8 O -0.769477 1.767350 9 O -0.650074 1.926323 10 O -0.613124 1.765255 11 O -0.539381 1.341834 12 O -0.505167 1.277450 13 O -0.452072 1.630960 14 O -0.441432 1.749952 15 O -0.388714 2.034535 16 O -0.367143 2.412097 17 O -0.352464 1.370572 18 O -0.337721 2.362173 19 O -0.195921 1.975842 20 V 0.037961 1.654364 21 V 0.115621 1.811129 22 V 0.119241 1.062743 23 V 0.130582 1.302553 24 V 0.141137 1.852199 25 V 0.166531 1.457492 26 V 0.166781 1.208554 27 V 0.194694 2.514690 28 V 0.324185 1.770023 29 V 0.391476 2.410012 30 V 0.482870 1.804232 31 V 0.518160 2.098924 32 V 0.533213 2.401314 33 V 0.545197 2.660881 34 V 0.580456 1.855998 35 V 0.604327 2.568286 36 V 0.622942 2.167918 37 V 0.668653 2.012148 38 V 0.729472 2.130008 39 V 0.809643 2.682859 40 V 0.827837 2.796772 41 V 0.832517 2.633918 42 V 0.868422 2.432643 43 V 0.898904 2.691900 44 V 0.960086 3.301936 45 V 1.007015 2.498529 46 V 1.034347 2.497955 47 V 1.057477 3.079704 48 V 1.059652 2.787007 49 V 1.153622 2.738070 50 V 1.213447 2.662364 51 V 1.287147 3.091241 52 V 1.393907 2.491823 53 V 1.441320 2.704973 54 V 1.454268 2.736713 55 V 1.518194 2.852331 56 V 1.571290 2.712078 57 V 1.685425 2.815886 58 V 1.716397 2.747158 59 V 1.861223 3.319205 60 V 1.911277 3.618898 61 V 1.937190 3.620959 62 V 1.979441 3.840121 63 V 1.993116 3.554350 64 V 2.064052 3.604936 65 V 2.142456 3.557304 66 V 2.187392 3.889306 67 V 2.242668 3.531726 68 V 2.267426 3.591075 69 V 2.377973 3.637082 70 V 2.420488 3.728328 71 V 2.522711 3.775949 72 V 2.551362 4.350660 73 V 2.689498 4.423451 74 V 2.715839 4.284147 75 V 2.728546 4.876688 76 V 2.868657 4.608966 77 V 2.904545 4.700050 78 V 3.102653 4.777191 79 V 3.911363 10.626517 80 V 4.029265 11.035448 81 V 4.145986 10.299038 82 V 4.293926 10.139390 83 V 4.337302 10.004310 Total kinetic energy from orbitals= 2.647883937576D+02 Exact polarizability: 40.132 0.000 37.495 0.076 0.000 22.090 Approx polarizability: 51.837 0.000 68.278 -0.488 0.000 30.556 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 --- -0.0010 -0.0010 0.0013 3.0131 5.2979 6.0078 Low frequencies --- 152.3548 509.6913 715.4803 Diagonal vibrational polarizability: 4.9492649 3.8900171 16.6132123 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.3545 509.6913 715.4803 Red. masses -- 2.6206 4.5519 1.4432 Frc consts -- 0.0358 0.6967 0.4353 IR Inten -- 11.2935 0.1344 44.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7116 780.2656 885.4986 Red. masses -- 3.6485 1.2719 8.1865 Frc consts -- 1.1290 0.4562 3.7820 IR Inten -- 13.0154 0.2012 15.8473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 -0.13 -0.22 -0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 -0.13 0.22 -0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9769 1008.9725 1023.8681 Red. masses -- 3.4674 4.6306 5.4006 Frc consts -- 1.8205 2.7774 3.3356 IR Inten -- 90.8938 15.8432 15.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0890 1167.2102 1205.5662 Red. masses -- 1.7680 1.5616 2.3245 Frc consts -- 1.3092 1.2535 1.9905 IR Inten -- 34.1117 14.4578 171.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6606 1315.5946 1466.7991 Red. masses -- 1.0787 1.2805 1.3629 Frc consts -- 0.9470 1.3058 1.7276 IR Inten -- 0.7420 2.4739 8.3171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4925 1702.6824 2973.6563 Red. masses -- 1.1056 5.8158 1.0725 Frc consts -- 1.6005 9.9341 5.5875 IR Inten -- 7.2808 29.6557 125.8534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3114.9619 3300.8214 3326.1840 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2751 6.9877 7.2549 IR Inten -- 50.3434 1.4517 1.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 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 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 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 -- 201.59728 210.82199 397.25044 X 0.00000 0.99999 0.00425 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42964 0.41084 0.21803 Rotational constants (GHZ): 8.95221 8.56050 4.54308 Zero-point vibrational energy 180800.8 (Joules/Mol) 43.21243 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.20 733.33 1029.42 1042.70 1122.63 (Kelvin) 1274.03 1358.17 1451.68 1473.12 1613.00 1679.35 1734.54 1756.26 1892.84 2110.39 2255.27 2449.78 4278.42 4481.73 4749.14 4785.63 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041834 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.743 Vibration 1 0.619 1.900 2.643 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572467D-19 -19.242250 -44.306917 Total V=0 0.270799D+13 12.432647 28.627227 Vib (Bot) 0.512302D-31 -31.290474 -72.048978 Vib (Bot) 1 0.132999D+01 0.123849 0.285172 Vib (Bot) 2 0.319672D+00 -0.495295 -1.140459 Vib (V=0) 0.242339D+01 0.384423 0.885166 Vib (V=0) 1 0.192087D+01 0.283498 0.652779 Vib (V=0) 2 0.109346D+01 0.038801 0.089344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465135D+05 4.667579 10.747498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032628 0.000000061 0.000016085 2 6 0.000023227 0.000014403 0.000003039 3 6 0.000022932 -0.000014215 0.000003280 4 1 0.000004060 0.000000017 -0.000007999 5 1 -0.000005636 -0.000004034 -0.000000874 6 1 -0.000005672 0.000003980 -0.000000818 7 1 0.000017609 -0.000000045 0.000005058 8 8 -0.000012113 0.000000563 -0.000008813 9 8 -0.000011779 -0.000000729 -0.000008958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032628 RMS 0.000011826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017881 RMS 0.000006734 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 --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09255 0.10351 0.10679 0.11507 0.12083 Eigenvalues --- 0.20763 0.26507 0.26678 0.29229 0.32171 Eigenvalues --- 0.34976 0.37906 0.38482 0.38966 0.42470 Eigenvalues --- 0.58838 Angle between quadratic step and forces= 70.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08618 -0.00001 0.00000 -0.00003 -0.00003 2.08616 R2 2.06626 -0.00002 0.00000 -0.00006 -0.00006 2.06620 R3 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.51356 -0.00001 0.00000 -0.00001 -0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62554 0.00002 0.00000 0.00006 0.00006 2.62560 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62554 0.00002 0.00000 0.00006 0.00006 2.62560 A1 1.93575 0.00000 0.00000 0.00008 0.00008 1.93583 A2 1.91017 0.00000 0.00000 0.00002 0.00002 1.91019 A3 1.91017 0.00000 0.00000 0.00002 0.00002 1.91019 A4 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A5 1.91598 0.00000 0.00000 -0.00004 -0.00004 1.91594 A6 1.87477 -0.00001 0.00000 -0.00005 -0.00005 1.87472 A7 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A8 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A9 2.04069 0.00000 0.00000 -0.00006 -0.00006 2.04062 A10 2.31350 0.00001 0.00000 0.00009 0.00009 2.31358 A11 1.92808 0.00000 0.00000 -0.00002 -0.00002 1.92806 A12 2.04069 0.00000 0.00000 -0.00006 -0.00006 2.04062 A13 1.81621 0.00001 0.00000 0.00000 0.00000 1.81621 A14 1.81621 0.00001 0.00000 0.00000 0.00000 1.81621 D1 -1.75531 0.00000 0.00000 0.00025 0.00025 -1.75507 D2 2.39946 -0.00001 0.00000 0.00016 0.00016 2.39962 D3 0.31697 0.00000 0.00000 0.00026 0.00026 0.31723 D4 1.75532 0.00000 0.00000 -0.00025 -0.00025 1.75507 D5 -2.39946 0.00001 0.00000 -0.00016 -0.00016 -2.39962 D6 -0.31697 0.00000 0.00000 -0.00026 -0.00026 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09286 0.00000 0.00000 -0.00005 -0.00005 3.09281 D9 -3.09286 0.00000 0.00000 0.00005 0.00005 -3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19822 0.00000 0.00000 -0.00016 -0.00016 -0.19838 D12 2.98363 0.00000 0.00000 -0.00012 -0.00012 2.98351 D13 0.19822 0.00000 0.00000 0.00016 0.00016 0.19838 D14 -2.98363 0.00000 0.00000 0.00012 0.00012 -2.98351 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-4.584851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9106 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4444 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4444 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7775 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7775 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4162 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5535 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4711 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9227 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5535 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4711 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.9227 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0611 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0611 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5721 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4788 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.1611 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5722 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4788 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.161 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.208 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2079 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3573 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9493 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3571 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C3H4O2|MG5715|28-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.142541467,-0.0000001159,0.156 5210325|C,0.9748943131,-0.6650584325,0.0685823356|C,0.9748949307,0.665 0586567,0.0685928537|H,-1.5275689492,-0.0000095306,1.1911625653|H,1.76 86939331,-1.394356938,0.0994212388|H,1.7686949677,1.3943562911,0.09944 3298|H,-1.9637003337,0.0000068372,-0.5654592012|O,-0.3217554007,-1.150 9712512,-0.0452589817|O,-0.3217549941,1.1509744831,-0.045238141||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.380e-009|RMSF=1.1 83e-005|ZeroPoint=0.0688634|Thermal=0.0731139|Dipole=0.2357833,-0.0000 012,0.1494266|DipoleDeriv=1.0404052,0.0000012,-0.1460079,0.000002,0.53 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 14:13:44 2018.