Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.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 -1.0051 0.67362 0.00003 O 0.30875 1.16621 -0.00025 C 1.18323 -0.00093 0.00004 C -1.00624 -0.67192 0.00008 H -1.68515 1.4525 0.26906 H 1.76117 -0.00187 -0.93306 H 1.76106 -0.00142 0.93313 H -1.68771 -1.44941 -0.26948 O 0.28244 -1.16675 0.25028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 estimate D2E/DX2 ! ! R2 R(1,4) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.4584 estimate D2E/DX2 ! ! R5 R(3,6) 1.0976 estimate D2E/DX2 ! ! R6 R(3,7) 1.0975 estimate D2E/DX2 ! ! R7 R(3,9) 1.4944 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.6006 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.8839 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.7577 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.29 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.4364 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.4341 estimate D2E/DX2 ! ! A7 A(2,3,9) 105.2443 estimate D2E/DX2 ! ! A8 A(6,3,7) 116.4579 estimate D2E/DX2 ! ! A9 A(6,3,9) 117.3285 estimate D2E/DX2 ! ! A10 A(7,3,9) 100.058 estimate D2E/DX2 ! ! A11 A(1,4,8) 136.7373 estimate D2E/DX2 ! ! A12 A(1,4,9) 110.6065 estimate D2E/DX2 ! ! A13 A(8,4,9) 111.9757 estimate D2E/DX2 ! ! A14 A(3,9,4) 104.3988 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0169 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 164.4579 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -158.3855 estimate D2E/DX2 ! ! D4 D(2,1,4,9) 10.9942 estimate D2E/DX2 ! ! D5 D(5,1,4,8) 43.1703 estimate D2E/DX2 ! ! D6 D(5,1,4,9) -147.45 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 116.3526 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -116.3349 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -9.9767 estimate D2E/DX2 ! ! D10 D(2,3,9,4) 15.96 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -104.6903 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 128.368 estimate D2E/DX2 ! ! D13 D(1,4,9,3) -16.7455 estimate D2E/DX2 ! ! D14 D(8,4,9,3) 155.4262 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 -1.005100 0.673622 0.000032 2 8 0 0.308751 1.166214 -0.000245 3 6 0 1.183226 -0.000932 0.000040 4 6 0 -1.006238 -0.671918 0.000083 5 1 0 -1.685147 1.452505 0.269061 6 1 0 1.761174 -0.001872 -0.933063 7 1 0 1.761058 -0.001422 0.933127 8 1 0 -1.687706 -1.449406 -0.269484 9 8 0 0.282444 -1.166749 0.250278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403158 0.000000 3 C 2.289933 1.458402 0.000000 4 C 1.345540 2.260072 2.289973 0.000000 5 H 1.068410 2.032269 3.226827 2.246428 0.000000 6 H 2.996536 2.084252 1.097591 2.996380 3.929051 7 H 2.996328 2.084167 1.097516 2.996342 3.798844 8 H 2.246294 3.301484 3.226913 1.068434 2.951461 9 O 2.259947 2.346523 1.494375 1.402911 3.276013 6 7 8 9 6 H 0.000000 7 H 1.866190 0.000000 8 H 3.798745 3.928982 0.000000 9 O 2.223483 2.002640 2.057070 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944179 0.755339 -0.001819 2 8 0 -0.405803 1.137957 -0.003655 3 6 0 -1.180594 -0.095148 0.074377 4 6 0 1.056680 -0.583573 0.069861 5 1 0 1.553613 1.571424 -0.324457 6 1 0 -1.743428 -0.092410 1.016670 7 1 0 -1.769343 -0.193958 -0.846575 8 1 0 1.803849 -1.286741 0.367930 9 8 0 -0.189984 -1.195210 -0.129855 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6801417 8.2396199 4.4028072 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.784240572598 1.427383722503 -0.003437308261 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.784240572598 1.427383722503 -0.003437308261 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.784240572598 1.427383722503 -0.003437308261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.784240572598 1.427383722503 -0.003437308261 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.766855876769 2.150426549329 -0.006907131665 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -0.766855876769 2.150426549329 -0.006907131665 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -0.766855876769 2.150426549329 -0.006907131665 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.766855876769 2.150426549329 -0.006907131665 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.230998609241 -0.179802996039 0.140551773262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.230998609241 -0.179802996039 0.140551773262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.230998609241 -0.179802996039 0.140551773262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.230998609241 -0.179802996039 0.140551773262 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.996836682653 -1.102792775130 0.132018929755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.996836682653 -1.102792775130 0.132018929755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.996836682653 -1.102792775130 0.132018929755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.996836682653 -1.102792775130 0.132018929755 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.935903452387 2.969560440854 -0.613134971647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.935903452387 2.969560440854 -0.613134971647 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.294600759755 -0.174630263849 1.921227742448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.294600759755 -0.174630263849 1.921227742448 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.343573406822 -0.366527540409 -1.599794962984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.343573406822 -0.366527540409 -1.599794962984 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.408781187127 -2.431587280827 0.695287329288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.408781187127 -2.431587280827 0.695287329288 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.359016916855 -2.258619432301 -0.245391056539 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 -0.359016916855 -2.258619432301 -0.245391056539 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 -0.359016916855 -2.258619432301 -0.245391056539 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.359016916855 -2.258619432301 -0.245391056539 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 174.8987624727 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= 2.73D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.090406359 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17508 -19.17453 -10.29694 -10.23756 -10.23541 Alpha occ. eigenvalues -- -1.08711 -0.99950 -0.76334 -0.64796 -0.60985 Alpha occ. eigenvalues -- -0.53198 -0.49933 -0.45066 -0.43271 -0.39355 Alpha occ. eigenvalues -- -0.35548 -0.34677 -0.33042 -0.19463 Alpha virt. eigenvalues -- 0.01395 0.09479 0.11679 0.13113 0.14422 Alpha virt. eigenvalues -- 0.15338 0.16297 0.18278 0.32173 0.37725 Alpha virt. eigenvalues -- 0.48090 0.51416 0.52316 0.54275 0.58670 Alpha virt. eigenvalues -- 0.59552 0.61626 0.67047 0.75692 0.79713 Alpha virt. eigenvalues -- 0.81529 0.82865 0.87633 0.89771 0.92514 Alpha virt. eigenvalues -- 0.96097 1.01967 1.03408 1.07743 1.14445 Alpha virt. eigenvalues -- 1.19370 1.29688 1.37464 1.41647 1.51794 Alpha virt. eigenvalues -- 1.54929 1.63158 1.65989 1.71247 1.82630 Alpha virt. eigenvalues -- 1.87670 1.89087 1.90910 1.99343 2.04112 Alpha virt. eigenvalues -- 2.12617 2.14357 2.22974 2.25614 2.37544 Alpha virt. eigenvalues -- 2.39449 2.48905 2.52919 2.68078 2.68721 Alpha virt. eigenvalues -- 2.71975 2.81841 2.86044 3.06619 3.89429 Alpha virt. eigenvalues -- 3.94510 4.13420 4.28934 4.34743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17508 -19.17453 -10.29694 -10.23756 -10.23541 1 1 C 1S 0.00000 -0.00001 -0.00011 0.97479 -0.18810 2 2S 0.00025 0.00007 -0.00035 0.04780 -0.00973 3 2PX -0.00035 0.00006 -0.00003 -0.00103 0.00017 4 2PY 0.00013 0.00004 0.00013 0.00015 0.00039 5 2PZ 0.00000 -0.00001 -0.00002 -0.00020 0.00004 6 3S -0.00201 0.00016 0.00062 -0.01039 0.00709 7 3PX 0.00134 -0.00056 -0.00085 0.00013 0.00009 8 3PY -0.00047 -0.00017 -0.00085 0.00136 -0.00260 9 3PZ 0.00005 0.00003 0.00022 0.00026 0.00012 10 4XX 0.00018 -0.00004 0.00014 -0.00893 0.00148 11 4YY 0.00008 -0.00011 0.00000 -0.00890 0.00139 12 4ZZ 0.00002 -0.00003 -0.00015 -0.00949 0.00170 13 4XY -0.00011 -0.00003 0.00004 0.00001 -0.00003 14 4XZ 0.00001 -0.00001 0.00000 -0.00007 0.00000 15 4YZ 0.00001 0.00001 0.00001 -0.00015 0.00003 16 2 O 1S 0.99274 0.00242 -0.00009 -0.00001 0.00007 17 2S 0.02579 0.00010 -0.00010 0.00033 0.00018 18 2PX 0.00032 -0.00002 0.00009 -0.00003 -0.00001 19 2PY -0.00085 0.00001 0.00001 -0.00004 -0.00006 20 2PZ 0.00001 0.00001 0.00002 0.00000 0.00002 21 3S 0.01269 -0.00005 0.00182 -0.00068 -0.00158 22 3PX 0.00031 -0.00006 -0.00061 -0.00061 0.00039 23 3PY -0.00035 -0.00011 0.00012 0.00071 0.00049 24 3PZ 0.00000 -0.00005 -0.00015 -0.00002 -0.00013 25 4XX -0.00817 -0.00003 -0.00026 -0.00051 0.00035 26 4YY -0.00820 -0.00006 -0.00059 0.00005 0.00018 27 4ZZ -0.00809 0.00001 0.00002 0.00040 0.00008 28 4XY -0.00001 0.00002 -0.00022 0.00018 -0.00015 29 4XZ 0.00000 0.00001 0.00002 -0.00001 0.00001 30 4YZ 0.00001 0.00000 0.00007 0.00003 0.00002 31 3 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 32 2S 0.00020 0.00011 0.04839 -0.00042 -0.00030 33 2PX 0.00016 0.00018 0.00087 0.00009 0.00008 34 2PY 0.00030 -0.00024 0.00014 0.00000 0.00004 35 2PZ -0.00002 -0.00006 -0.00007 0.00001 -0.00007 36 3S -0.00195 -0.00177 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-0.00003 0.00000 67 8 H 1S 0.00012 -0.00061 0.00429 0.00062 0.00059 68 2S -0.00023 0.00000 0.00080 0.00012 0.00007 69 9 O 1S 0.00000 0.00000 -0.00011 -0.00001 0.00000 70 2S -0.00012 -0.00011 0.00212 0.00014 0.00009 71 2PX -0.00035 -0.00042 0.00338 0.00028 0.00016 72 2PY 0.00001 -0.00008 -0.00015 0.00022 0.00000 73 2PZ 0.00002 0.00007 0.00022 0.00190 0.00064 74 3S 0.00030 -0.00031 0.00235 0.00013 0.00012 75 3PX -0.00095 -0.00164 0.00115 0.00012 0.00010 76 3PY -0.00099 -0.00041 0.00040 0.00016 -0.00001 77 3PZ 0.00007 -0.00010 0.00016 0.00340 0.00126 78 4XX 0.00001 -0.00005 0.00000 0.00002 -0.00002 79 4YY -0.00004 -0.00001 0.00000 0.00002 0.00000 80 4ZZ 0.00001 0.00001 -0.00001 0.00001 0.00000 81 4XY 0.00000 -0.00006 0.00001 0.00002 0.00000 82 4XZ 0.00000 0.00001 0.00002 0.00004 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 62 63 64 65 61 5 H 1S 0.21428 62 2S 0.09717 0.11462 63 6 H 1S 0.00000 -0.00001 0.22141 64 2S -0.00001 -0.00023 0.11395 0.17716 65 7 H 1S 0.00000 0.00000 -0.00056 -0.01080 0.22258 66 2S -0.00001 -0.00014 -0.00938 -0.03732 0.10996 67 8 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 68 2S 0.00003 0.00064 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 0.00003 -0.00001 0.00009 -0.00009 71 2PX 0.00000 0.00008 -0.00004 -0.00109 -0.00016 72 2PY 0.00000 0.00017 -0.00001 -0.00002 -0.00006 73 2PZ 0.00000 0.00000 -0.00007 -0.00399 -0.00012 74 3S 0.00000 -0.00004 -0.00051 0.00256 -0.00300 75 3PX 0.00002 0.00056 -0.00129 -0.00473 -0.00220 76 3PY 0.00003 0.00151 -0.00011 0.00034 -0.00104 77 3PZ 0.00000 -0.00004 -0.00272 -0.01821 -0.00250 78 4XX 0.00000 0.00000 0.00001 0.00001 0.00011 79 4YY 0.00000 0.00002 0.00000 -0.00008 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 81 4XY 0.00000 -0.00001 0.00000 -0.00007 0.00004 82 4XZ 0.00000 0.00000 0.00002 0.00012 0.00005 83 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00001 66 67 68 69 70 66 2S 0.14977 67 8 H 1S -0.00001 0.21439 68 2S -0.00033 0.09869 0.12008 69 9 O 1S 0.00008 0.00000 0.00017 2.07683 70 2S -0.00121 -0.00007 -0.00255 -0.04227 0.51189 71 2PX -0.00243 -0.00018 -0.00379 0.00000 0.00000 72 2PY -0.00181 0.00000 -0.00006 0.00000 0.00000 73 2PZ -0.00244 -0.00002 -0.00071 0.00000 0.00000 74 3S -0.00751 -0.00295 -0.01305 -0.04173 0.45905 75 3PX -0.00558 -0.00253 -0.00973 0.00000 0.00000 76 3PY -0.00614 -0.00006 -0.00020 0.00000 0.00000 77 3PZ -0.01008 -0.00054 -0.00296 0.00000 0.00000 78 4XX 0.00062 0.00016 0.00050 -0.00059 0.00161 79 4YY -0.00035 0.00000 0.00008 -0.00042 -0.00432 80 4ZZ 0.00014 0.00000 0.00009 -0.00037 -0.00626 81 4XY -0.00001 0.00001 0.00003 0.00000 0.00000 82 4XZ 0.00015 0.00001 -0.00001 0.00000 0.00000 83 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.52831 72 2PY 0.00000 0.66916 73 2PZ 0.00000 0.00000 0.80990 74 3S 0.00000 0.00000 0.00000 0.75420 75 3PX 0.13847 0.00000 0.00000 0.00000 0.14630 76 3PY 0.00000 0.21925 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29034 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00103 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01143 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00897 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 0.28643 77 3PZ 0.00000 0.41797 78 4XX 0.00000 0.00000 0.00087 79 4YY 0.00000 0.00000 -0.00007 0.00282 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00077 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 0.00154 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00000 0.00140 Gross orbital populations: 1 1 1 C 1S 1.99168 2 2S 0.71271 3 2PX 0.59330 4 2PY 0.78092 5 2PZ 0.64528 6 3S 0.46111 7 3PX 0.11376 8 3PY 0.17706 9 3PZ 0.43004 10 4XX 0.00802 11 4YY 0.01248 12 4ZZ -0.02405 13 4XY 0.01760 14 4XZ 0.01014 15 4YZ 0.00905 16 2 O 1S 1.99243 17 2S 0.90570 18 2PX 0.82085 19 2PY 0.93852 20 2PZ 1.13344 21 3S 1.00216 22 3PX 0.41769 23 3PY 0.55638 24 3PZ 0.69828 25 4XX 0.01048 26 4YY 0.00134 27 4ZZ -0.01498 28 4XY 0.00954 29 4XZ 0.00449 30 4YZ 0.00327 31 3 C 1S 1.99198 32 2S 0.71400 33 2PX 0.64241 34 2PY 0.51183 35 2PZ 0.79032 36 3S 0.48835 37 3PX 0.18680 38 3PY 0.11607 39 3PZ 0.29871 40 4XX 0.00119 41 4YY 0.00001 42 4ZZ 0.01175 43 4XY 0.02185 44 4XZ 0.02062 45 4YZ 0.00901 46 4 C 1S 1.99168 47 2S 0.71087 48 2PX 0.62419 49 2PY 0.75269 50 2PZ 0.64729 51 3S 0.46371 52 3PX 0.13843 53 3PY 0.15825 54 3PZ 0.42703 55 4XX 0.00886 56 4YY 0.00892 57 4ZZ -0.02426 58 4XY 0.02024 59 4XZ 0.00858 60 4YZ 0.01035 61 5 H 1S 0.52852 62 2S 0.30234 63 6 H 1S 0.53563 64 2S 0.30619 65 7 H 1S 0.53724 66 2S 0.29907 67 8 H 1S 0.52904 68 2S 0.30525 69 9 O 1S 1.99251 70 2S 0.90866 71 2PX 0.79846 72 2PY 0.96253 73 2PZ 1.11476 74 3S 1.01667 75 3PX 0.40423 76 3PY 0.58325 77 3PZ 0.69248 78 4XX 0.00997 79 4YY -0.00172 80 4ZZ -0.01512 81 4XY 0.01116 82 4XZ 0.00454 83 4YZ 0.00394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856975 0.260610 -0.059601 0.594943 0.374632 0.003640 2 O 0.260610 8.185247 0.246398 -0.055029 -0.038553 -0.049392 3 C -0.059601 0.246398 4.695497 -0.052394 0.006657 0.343821 4 C 0.594943 -0.055029 -0.052394 4.863335 -0.037779 0.005438 5 H 0.374632 -0.038553 0.006657 -0.037779 0.523240 -0.000245 6 H 0.003640 -0.049392 0.343821 0.005438 -0.000245 0.626469 7 H 0.004971 -0.033481 0.371686 0.004998 -0.000149 -0.058055 8 H -0.041758 0.002251 0.006784 0.373067 0.000705 0.000132 9 O -0.055331 -0.038450 0.246042 0.250250 0.002344 -0.029991 7 8 9 1 C 0.004971 -0.041758 -0.055331 2 O -0.033481 0.002251 -0.038450 3 C 0.371686 0.006784 0.246042 4 C 0.004998 0.373067 0.250250 5 H -0.000149 0.000705 0.002344 6 H -0.058055 0.000132 -0.029991 7 H 0.592259 -0.000351 -0.045561 8 H -0.000351 0.531852 -0.038395 9 O -0.045561 -0.038395 8.195420 Mulliken charges: 1 1 C 0.060919 2 O -0.479600 3 C 0.195110 4 C 0.053171 5 H 0.169148 6 H 0.158183 7 H 0.163683 8 H 0.165713 9 O -0.486328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230068 2 O -0.479600 3 C 0.516976 4 C 0.218884 9 O -0.486328 Electronic spatial extent (au): = 303.2615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3040 Y= 0.0771 Z= 0.2893 Tot= 0.4267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4698 YY= -31.0504 ZZ= -29.0487 XY= 0.6433 XZ= -0.1727 YZ= -1.1778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3865 YY= -3.1941 ZZ= -1.1924 XY= 0.6433 XZ= -0.1727 YZ= -1.1778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5061 YYY= 1.6303 ZZZ= -0.6516 XYY= 6.0648 XXY= -1.2575 XXZ= 0.3985 XZZ= -3.5226 YZZ= -0.2636 YYZ= -0.2763 XYZ= -1.8526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5951 YYYY= -159.6736 ZZZZ= -35.3608 XXXY= -1.7184 XXXZ= 0.5823 YYYX= 1.4247 YYYZ= -2.6103 ZZZX= -0.3400 ZZZY= -0.1486 XXYY= -49.1894 XXZZ= -35.4434 YYZZ= -32.7826 XXYZ= -2.5058 YYXZ= -0.4709 ZZXY= -0.1822 N-N= 1.748987624727D+02 E-N=-9.747905997190D+02 KE= 2.646084986860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175076 29.027854 2 O -19.174531 29.028866 3 O -10.296937 15.890069 4 O -10.237563 15.879274 5 O -10.235408 15.883903 6 O -1.087114 2.289637 7 O -0.999504 2.772264 8 O -0.763336 1.736931 9 O -0.647962 1.931845 10 O -0.609852 1.704600 11 O -0.531981 1.291674 12 O -0.499329 1.230828 13 O -0.450657 1.612565 14 O -0.432706 1.822252 15 O -0.393551 1.997567 16 O -0.355482 2.325261 17 O -0.346774 1.624815 18 O -0.330424 2.288358 19 O -0.194634 1.965684 20 V 0.013949 1.615320 21 V 0.094793 1.970526 22 V 0.116787 1.009180 23 V 0.131134 1.927304 24 V 0.144218 1.747329 25 V 0.153382 1.320286 26 V 0.162971 1.393161 27 V 0.182780 1.940069 28 V 0.321730 1.962909 29 V 0.377252 2.254034 30 V 0.480899 1.824609 31 V 0.514164 2.231851 32 V 0.523161 2.238242 33 V 0.542753 2.448112 34 V 0.586705 2.001593 35 V 0.595521 2.287555 36 V 0.616258 2.146182 37 V 0.670469 2.112615 38 V 0.756921 2.211997 39 V 0.797130 2.352129 40 V 0.815290 2.546041 41 V 0.828651 2.643683 42 V 0.876328 2.475936 43 V 0.897710 2.585806 44 V 0.925138 2.651617 45 V 0.960973 3.390830 46 V 1.019666 2.584766 47 V 1.034085 2.782731 48 V 1.077427 3.088616 49 V 1.144454 2.822532 50 V 1.193699 2.646763 51 V 1.296881 3.088095 52 V 1.374639 2.655121 53 V 1.416468 2.557357 54 V 1.517944 2.681356 55 V 1.549295 2.845499 56 V 1.631580 2.827138 57 V 1.659893 2.897007 58 V 1.712470 2.767250 59 V 1.826300 3.238572 60 V 1.876697 3.603902 61 V 1.890871 3.504122 62 V 1.909098 3.568531 63 V 1.993428 3.498634 64 V 2.041117 3.594301 65 V 2.126167 3.553066 66 V 2.143573 3.727183 67 V 2.229737 3.580428 68 V 2.256142 3.580604 69 V 2.375440 3.663309 70 V 2.394488 3.703697 71 V 2.489047 3.770307 72 V 2.529186 4.254826 73 V 2.680778 4.295063 74 V 2.687211 4.249034 75 V 2.719749 4.809112 76 V 2.818415 4.591375 77 V 2.860435 4.543595 78 V 3.066191 4.770542 79 V 3.894289 10.582921 80 V 3.945102 10.775455 81 V 4.134201 10.206730 82 V 4.289339 10.174490 83 V 4.347430 9.996207 Total kinetic energy from orbitals= 2.646084986860D+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 0.022042447 -0.009186541 0.002470438 2 8 0.004660053 -0.016598391 0.006414357 3 6 -0.035660192 -0.004445600 0.036603985 4 6 0.016542183 0.009003483 0.005250289 5 1 -0.016083095 0.001065200 -0.011662249 6 1 -0.002282467 -0.008564453 0.000784143 7 1 0.011332122 0.005979424 -0.011428812 8 1 -0.014890109 -0.000415122 0.007317445 9 8 0.014339057 0.023162000 -0.035749596 ------------------------------------------------------------------- Cartesian Forces: Max 0.036603985 RMS 0.016094159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028011572 RMS 0.008889387 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 --- 0.00938 0.02166 0.02545 0.02810 0.07546 Eigenvalues --- 0.10095 0.10876 0.11751 0.15253 0.15815 Eigenvalues --- 0.22283 0.23350 0.31902 0.33950 0.33958 Eigenvalues --- 0.35724 0.37429 0.37432 0.42642 0.44536 Eigenvalues --- 0.53416 RFO step: Lambda=-2.16843325D-02 EMin= 9.37728732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06864861 RMS(Int)= 0.00616380 Iteration 2 RMS(Cart)= 0.00481694 RMS(Int)= 0.00218552 Iteration 3 RMS(Cart)= 0.00002519 RMS(Int)= 0.00218536 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00218536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.00644 0.00000 -0.01502 -0.01502 2.63656 R2 2.54270 -0.01375 0.00000 -0.02252 -0.02423 2.51847 R3 2.01900 0.00808 0.00000 0.02040 0.02040 2.03940 R4 2.75598 -0.01443 0.00000 -0.03946 -0.03769 2.71829 R5 2.07415 -0.00186 0.00000 -0.00515 -0.00515 2.06899 R6 2.07400 -0.00375 0.00000 -0.01039 -0.01039 2.06362 R7 2.82396 -0.02801 0.00000 -0.08045 -0.07949 2.74447 R8 2.01905 0.00795 0.00000 0.02008 0.02008 2.03913 R9 2.65112 -0.00697 0.00000 -0.01166 -0.01286 2.63826 A1 1.93034 -0.00205 0.00000 0.00134 -0.00296 1.92739 A2 1.91784 0.00890 0.00000 0.04738 0.04975 1.96759 A3 2.38687 -0.00628 0.00000 -0.04273 -0.04093 2.34595 A4 1.85511 -0.00100 0.00000 -0.00188 -0.00357 1.85154 A5 1.89257 -0.00016 0.00000 -0.01580 -0.01733 1.87524 A6 1.89253 0.00501 0.00000 0.05310 0.04947 1.94200 A7 1.83686 0.00401 0.00000 0.02384 0.02063 1.85749 A8 2.03257 -0.00700 0.00000 -0.05323 -0.05152 1.98105 A9 2.04777 -0.01283 0.00000 -0.11017 -0.11033 1.93744 A10 1.74634 0.01334 0.00000 0.12336 0.12102 1.86736 A11 2.38652 -0.00853 0.00000 -0.05634 -0.05437 2.33215 A12 1.93045 -0.00058 0.00000 0.00936 0.00307 1.93351 A13 1.95434 0.00846 0.00000 0.03639 0.03809 1.99243 A14 1.82210 0.00299 0.00000 0.02217 0.01781 1.83991 D1 -0.00029 0.00056 0.00000 0.09572 0.09579 0.09550 D2 2.87033 0.00084 0.00000 0.10333 0.10449 2.97482 D3 -2.76435 -0.00391 0.00000 -0.11072 -0.11134 -2.87569 D4 0.19188 -0.00783 0.00000 -0.18676 -0.18606 0.00582 D5 0.75346 -0.00823 0.00000 -0.14626 -0.14620 0.60726 D6 -2.57349 -0.01215 0.00000 -0.22230 -0.22093 -2.79441 D7 2.03074 -0.00835 0.00000 -0.10915 -0.10877 1.92197 D8 -2.03043 -0.01385 0.00000 -0.15061 -0.15235 -2.18278 D9 -0.17413 0.00474 0.00000 0.01815 0.01963 -0.15450 D10 0.27855 -0.00865 0.00000 -0.11942 -0.12157 0.15699 D11 -1.82719 -0.00351 0.00000 -0.04863 -0.05113 -1.87832 D12 2.24044 0.00288 0.00000 -0.00942 -0.00570 2.23475 D13 -0.29226 0.00979 0.00000 0.18727 0.18896 -0.10331 D14 2.71270 0.00520 0.00000 0.12127 0.12012 2.83281 Item Value Threshold Converged? Maximum Force 0.028012 0.000450 NO RMS Force 0.008889 0.000300 NO Maximum Displacement 0.194194 0.001800 NO RMS Displacement 0.069800 0.001200 NO Predicted change in Energy=-1.413634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987597 0.666896 -0.011331 2 8 0 0.316722 1.153870 0.079324 3 6 0 1.175772 0.000501 0.048909 4 6 0 -0.990501 -0.665281 0.026528 5 1 0 -1.730658 1.429123 0.166298 6 1 0 1.705134 0.010725 -0.909423 7 1 0 1.841703 -0.020348 0.914129 8 1 0 -1.726998 -1.415347 -0.217091 9 8 0 0.308886 -1.160097 0.152486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395209 0.000000 3 C 2.264482 1.438455 0.000000 4 C 1.332719 2.240743 2.266386 0.000000 5 H 1.079203 2.067629 3.240690 2.225735 0.000000 6 H 2.913406 2.052338 1.094865 2.932480 3.869586 7 H 3.055114 2.097917 1.092018 3.037294 3.927083 8 H 2.219187 3.296290 3.240595 1.079062 2.870193 9 O 2.246243 2.315136 1.452311 1.396107 3.296056 6 7 8 9 6 H 0.000000 7 H 1.828922 0.000000 8 H 3.780547 3.995160 0.000000 9 O 2.109024 2.056369 2.084841 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995751 0.669510 0.029561 2 8 0 -0.311491 1.154111 -0.024196 3 6 0 -1.167508 0.000255 0.046545 4 6 0 0.999280 -0.662999 0.006161 5 1 0 1.731625 1.430515 -0.180295 6 1 0 -1.665646 0.020420 1.021317 7 1 0 -1.861014 -0.030754 -0.796420 8 1 0 1.744304 -1.409590 0.234015 9 8 0 -0.302809 -1.160509 -0.072331 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7842041 8.4974321 4.4643519 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 176.5091896763 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= 2.61D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 -0.001236 -0.004707 0.041790 Ang= -4.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.104922498 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0090 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 0.009374642 0.004058579 0.011291358 2 8 0.002383304 -0.003465490 0.006850829 3 6 -0.022566737 -0.004694502 0.002627343 4 6 0.008050722 -0.003956474 -0.009074018 5 1 -0.005026928 -0.003104809 -0.009225506 6 1 0.004370172 -0.004116312 -0.000663084 7 1 0.003842940 0.003748095 -0.001175762 8 1 -0.004471861 0.001990677 0.007903114 9 8 0.004043745 0.009540237 -0.008534274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022566737 RMS 0.007330305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010917533 RMS 0.003620557 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= -1.45D-02 DEPred=-1.41D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 5.0454D-01 1.6197D+00 Trust test= 1.03D+00 RLast= 5.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.02247 0.02557 0.02621 0.08746 Eigenvalues --- 0.09628 0.11056 0.11364 0.14617 0.15701 Eigenvalues --- 0.22495 0.23619 0.29414 0.33950 0.34180 Eigenvalues --- 0.35633 0.37430 0.37661 0.42687 0.43896 Eigenvalues --- 0.53375 RFO step: Lambda=-4.37238659D-03 EMin= 8.94752900D-03 Quartic linear search produced a step of 0.44237. Iteration 1 RMS(Cart)= 0.04408203 RMS(Int)= 0.01325469 Iteration 2 RMS(Cart)= 0.00576088 RMS(Int)= 0.00157616 Iteration 3 RMS(Cart)= 0.00011139 RMS(Int)= 0.00157257 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00157257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63656 -0.00353 -0.00664 -0.00721 -0.01380 2.62276 R2 2.51847 -0.00081 -0.01072 0.00427 -0.00703 2.51144 R3 2.03940 -0.00025 0.00902 -0.00649 0.00253 2.04193 R4 2.71829 -0.00490 -0.01667 -0.00857 -0.02439 2.69390 R5 2.06899 0.00265 -0.00228 0.01238 0.01010 2.07910 R6 2.06362 0.00134 -0.00460 0.00839 0.00380 2.06741 R7 2.74447 -0.01092 -0.03516 -0.02502 -0.06002 2.68445 R8 2.03913 -0.00012 0.00888 -0.00590 0.00298 2.04212 R9 2.63826 -0.00552 -0.00569 -0.01318 -0.01941 2.61885 A1 1.92739 0.00005 -0.00131 0.00601 0.00163 1.92902 A2 1.96759 0.00464 0.02201 0.03559 0.05704 2.02463 A3 2.34595 -0.00399 -0.01810 -0.01342 -0.03321 2.31274 A4 1.85154 -0.00352 -0.00158 -0.02273 -0.02456 1.82698 A5 1.87524 0.00320 -0.00767 0.05556 0.04772 1.92297 A6 1.94200 -0.00325 0.02188 -0.05023 -0.03095 1.91105 A7 1.85749 0.00463 0.00912 0.02357 0.03092 1.88841 A8 1.98105 -0.00352 -0.02279 -0.03304 -0.05465 1.92640 A9 1.93744 -0.00347 -0.04880 0.00742 -0.04224 1.89520 A10 1.86736 0.00280 0.05353 -0.00086 0.05201 1.91937 A11 2.33215 -0.00228 -0.02405 0.00319 -0.02157 2.31057 A12 1.93351 -0.00050 0.00136 -0.00021 -0.00218 1.93134 A13 1.99243 0.00316 0.01685 0.02234 0.03889 2.03132 A14 1.83991 -0.00066 0.00788 -0.01344 -0.00740 1.83251 D1 0.09550 0.00056 0.04238 0.00065 0.04237 0.13787 D2 2.97482 0.00192 0.04622 0.08263 0.13360 3.10842 D3 -2.87569 -0.00361 -0.04925 -0.10625 -0.15539 -3.03108 D4 0.00582 -0.00112 -0.08231 0.02589 -0.05594 -0.05011 D5 0.60726 -0.00748 -0.06467 -0.22470 -0.28771 0.31956 D6 -2.79441 -0.00499 -0.09773 -0.09256 -0.18825 -2.98267 D7 1.92197 -0.00045 -0.04812 0.02136 -0.02528 1.89668 D8 -2.18278 -0.00479 -0.06740 -0.01448 -0.08187 -2.26465 D9 -0.15450 -0.00045 0.00868 -0.02799 -0.01831 -0.17280 D10 0.15699 0.00003 -0.05378 0.04309 -0.01188 0.14511 D11 -1.87832 -0.00464 -0.02262 -0.04061 -0.06363 -1.94195 D12 2.23475 0.00005 -0.00252 -0.00362 -0.00302 2.23172 D13 -0.10331 0.00089 0.08359 -0.04158 0.04261 -0.06070 D14 2.83281 0.00209 0.05314 0.06045 0.11582 2.94864 Item Value Threshold Converged? Maximum Force 0.010918 0.000450 NO RMS Force 0.003621 0.000300 NO Maximum Displacement 0.142469 0.001800 NO RMS Displacement 0.048365 0.001200 NO Predicted change in Energy=-4.235939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968175 0.667977 0.012024 2 8 0 0.324844 1.152203 0.153105 3 6 0 1.155583 -0.002079 0.054635 4 6 0 -0.970755 -0.661018 0.013141 5 1 0 -1.759309 1.399728 0.090907 6 1 0 1.703544 0.004986 -0.899386 7 1 0 1.855136 -0.021258 0.895559 8 1 0 -1.751184 -1.388136 -0.160113 9 8 0 0.322778 -1.152360 0.089958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387904 0.000000 3 C 2.227362 1.425549 0.000000 4 C 1.328998 2.232921 2.226485 0.000000 5 H 1.080544 2.099722 3.234652 2.207837 0.000000 6 H 2.899708 2.079580 1.100212 2.903126 3.862296 7 H 3.037559 2.066407 1.094027 3.028797 3.966217 8 H 2.206884 3.295652 3.227471 1.080642 2.799155 9 O 2.232994 2.305429 1.420549 1.385838 3.293667 6 7 8 9 6 H 0.000000 7 H 1.801526 0.000000 8 H 3.797691 3.998542 0.000000 9 O 2.055423 2.067971 2.102248 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995771 0.647625 0.037340 2 8 0 -0.291768 1.159337 -0.044332 3 6 0 -1.140623 0.017637 0.045987 4 6 0 0.972952 -0.680481 -0.005687 5 1 0 1.797643 1.367165 -0.045361 6 1 0 -1.656127 0.003945 1.017859 7 1 0 -1.868154 0.038061 -0.770821 8 1 0 1.744723 -1.426722 0.117929 9 8 0 -0.331568 -1.145729 -0.053849 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9655780 8.5938236 4.5275533 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 177.8179050891 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= 2.35D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.002320 -0.000690 0.010064 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109213783 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0086 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 -0.002160338 0.003354263 0.008100821 2 8 -0.001132943 0.000844800 0.000424379 3 6 0.005971614 0.000586959 -0.001901776 4 6 -0.002257574 -0.002654400 -0.008934254 5 1 0.000371448 -0.001322091 -0.004229405 6 1 0.001229013 0.002151755 -0.001054073 7 1 0.001214067 -0.000136512 0.001197233 8 1 0.000149354 0.001054726 0.004299910 9 8 -0.003384641 -0.003879500 0.002097165 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934254 RMS 0.003309824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006229835 RMS 0.001768733 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.29D-03 DEPred=-4.24D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 8.4853D-01 1.3938D+00 Trust test= 1.01D+00 RLast= 4.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00879 0.01687 0.02417 0.02597 0.08916 Eigenvalues --- 0.09576 0.11541 0.12081 0.14869 0.15924 Eigenvalues --- 0.22486 0.24271 0.32402 0.33949 0.34177 Eigenvalues --- 0.35721 0.37430 0.37690 0.42654 0.44607 Eigenvalues --- 0.53330 RFO step: Lambda=-1.27456837D-03 EMin= 8.78850423D-03 Quartic linear search produced a step of 0.13729. Iteration 1 RMS(Cart)= 0.02453294 RMS(Int)= 0.00113983 Iteration 2 RMS(Cart)= 0.00087666 RMS(Int)= 0.00075393 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00075393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62276 0.00163 -0.00190 0.00359 0.00186 2.62462 R2 2.51144 0.00174 -0.00097 0.00202 0.00152 2.51297 R3 2.04193 -0.00148 0.00035 -0.00357 -0.00323 2.03871 R4 2.69390 0.00271 -0.00335 0.00759 0.00393 2.69782 R5 2.07910 0.00154 0.00139 0.00467 0.00606 2.08516 R6 2.06741 0.00170 0.00052 0.00508 0.00560 2.07302 R7 2.68445 0.00623 -0.00824 0.01949 0.01082 2.69527 R8 2.04212 -0.00151 0.00041 -0.00369 -0.00328 2.03884 R9 2.61885 0.00199 -0.00266 0.00436 0.00184 2.62070 A1 1.92902 0.00004 0.00022 -0.00005 -0.00027 1.92875 A2 2.02463 0.00076 0.00783 0.01155 0.01755 2.04218 A3 2.31274 -0.00051 -0.00456 0.00124 -0.00534 2.30740 A4 1.82698 0.00197 -0.00337 0.00799 0.00497 1.83194 A5 1.92297 -0.00074 0.00655 -0.01229 -0.00559 1.91738 A6 1.91105 0.00059 -0.00425 0.00377 -0.00051 1.91054 A7 1.88841 -0.00291 0.00425 -0.01414 -0.01021 1.87820 A8 1.92640 -0.00037 -0.00750 -0.00200 -0.00953 1.91688 A9 1.89520 0.00286 -0.00580 0.02069 0.01478 1.90998 A10 1.91937 0.00053 0.00714 0.00383 0.01113 1.93051 A11 2.31057 0.00008 -0.00296 0.00396 -0.00104 2.30953 A12 1.93134 -0.00017 -0.00030 -0.00134 -0.00220 1.92913 A13 2.03132 0.00038 0.00534 0.00861 0.01196 2.04328 A14 1.83251 0.00099 -0.00102 0.00429 0.00355 1.83606 D1 0.13787 0.00007 0.00582 -0.00432 0.00132 0.13919 D2 3.10842 0.00150 0.01834 0.05984 0.07970 -3.09506 D3 -3.03108 -0.00172 -0.02133 -0.06496 -0.08614 -3.11722 D4 -0.05011 0.00063 -0.00768 0.02566 0.01814 -0.03198 D5 0.31956 -0.00365 -0.03950 -0.14471 -0.18367 0.13589 D6 -2.98267 -0.00131 -0.02585 -0.05409 -0.07939 -3.06206 D7 1.89668 0.00104 -0.00347 -0.00624 -0.00953 1.88716 D8 -2.26465 0.00049 -0.01124 -0.01416 -0.02520 -2.28985 D9 -0.17280 -0.00026 -0.00251 -0.01578 -0.01813 -0.19093 D10 0.14511 0.00055 -0.00163 0.02992 0.02824 0.17335 D11 -1.94195 0.00148 -0.00874 0.04099 0.03248 -1.90946 D12 2.23172 -0.00017 -0.00042 0.02819 0.02787 2.25960 D13 -0.06070 -0.00084 0.00585 -0.03472 -0.02902 -0.08972 D14 2.94864 0.00107 0.01590 0.03960 0.05646 3.00509 Item Value Threshold Converged? Maximum Force 0.006230 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.083179 0.001800 NO RMS Displacement 0.024412 0.001200 NO Predicted change in Energy=-7.587836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968854 0.667153 0.028300 2 8 0 0.325706 1.145152 0.185276 3 6 0 1.161427 -0.005208 0.057370 4 6 0 -0.973753 -0.662210 -0.005631 5 1 0 -1.765329 1.394593 0.046891 6 1 0 1.703332 0.030126 -0.903163 7 1 0 1.877596 -0.030947 0.887931 8 1 0 -1.766729 -1.382789 -0.132098 9 8 0 0.319068 -1.155828 0.084954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388888 0.000000 3 C 2.234057 1.427626 0.000000 4 C 1.329805 2.234188 2.234863 0.000000 5 H 1.078837 2.110403 3.244296 2.204494 0.000000 6 H 2.900690 2.079864 1.103419 2.907176 3.846555 7 H 3.054273 2.070095 1.096993 3.054036 4.001302 8 H 2.205582 3.296892 3.241562 1.078907 2.783144 9 O 2.232759 2.303175 1.426274 1.386812 3.294057 6 7 8 9 6 H 0.000000 7 H 1.800588 0.000000 8 H 3.825205 4.018587 0.000000 9 O 2.073414 2.083060 2.109306 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981215 0.671511 0.030401 2 8 0 -0.319852 1.149708 -0.056560 3 6 0 -1.146536 -0.009063 0.052797 4 6 0 0.991521 -0.658036 0.006350 5 1 0 1.774150 1.402846 0.013294 6 1 0 -1.651641 -0.017912 1.033778 7 1 0 -1.893679 -0.002225 -0.750399 8 1 0 1.790962 -1.379642 0.071297 9 8 0 -0.302272 -1.153400 -0.056597 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8998250 8.6054464 4.5154092 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 177.5545337965 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= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000509 -0.000636 -0.011848 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110126867 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000365369 -0.000851318 0.003766926 2 8 -0.001231784 0.001684161 -0.000020279 3 6 0.002090192 0.001429854 -0.001717252 4 6 -0.000017013 0.001746361 -0.004381988 5 1 0.000775435 0.000302928 -0.001507175 6 1 -0.000785454 0.000310552 -0.000066797 7 1 -0.001268359 -0.001248525 0.000329766 8 1 0.000559569 -0.000231805 0.001671237 9 8 0.000242782 -0.003142209 0.001925562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381988 RMS 0.001664167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780382 RMS 0.000772600 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.13D-04 DEPred=-7.59D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5403D-01 Trust test= 1.20D+00 RLast= 2.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00797 0.01274 0.02358 0.02574 0.08773 Eigenvalues --- 0.09668 0.11533 0.12119 0.15244 0.16034 Eigenvalues --- 0.22478 0.25979 0.32181 0.33946 0.34999 Eigenvalues --- 0.35603 0.37429 0.37598 0.42708 0.45153 Eigenvalues --- 0.53349 RFO step: Lambda=-3.16079922D-04 EMin= 7.96702099D-03 Quartic linear search produced a step of 0.43078. Iteration 1 RMS(Cart)= 0.01774334 RMS(Int)= 0.00083810 Iteration 2 RMS(Cart)= 0.00050146 RMS(Int)= 0.00068993 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00068993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 -0.00072 0.00080 -0.00329 -0.00227 2.62234 R2 2.51297 -0.00001 0.00066 -0.00150 -0.00034 2.51262 R3 2.03871 -0.00039 -0.00139 -0.00003 -0.00142 2.03729 R4 2.69782 0.00119 0.00169 0.00233 0.00365 2.70147 R5 2.08516 -0.00032 0.00261 -0.00258 0.00003 2.08519 R6 2.07302 -0.00055 0.00241 -0.00375 -0.00134 2.07168 R7 2.69527 0.00120 0.00466 -0.00059 0.00363 2.69890 R8 2.03884 -0.00045 -0.00141 -0.00025 -0.00166 2.03718 R9 2.62070 0.00053 0.00079 0.00028 0.00122 2.62191 A1 1.92875 0.00040 -0.00011 0.00139 0.00089 1.92964 A2 2.04218 -0.00085 0.00756 -0.00517 0.00059 2.04277 A3 2.30740 0.00054 -0.00230 0.00708 0.00296 2.31037 A4 1.83194 -0.00068 0.00214 -0.00641 -0.00407 1.82787 A5 1.91738 -0.00034 -0.00241 -0.00136 -0.00367 1.91370 A6 1.91054 0.00023 -0.00022 0.00550 0.00543 1.91597 A7 1.87820 0.00081 -0.00440 0.00657 0.00170 1.87990 A8 1.91688 0.00097 -0.00411 0.01170 0.00755 1.92443 A9 1.90998 0.00009 0.00637 -0.00457 0.00191 1.91189 A10 1.93051 -0.00178 0.00480 -0.01800 -0.01310 1.91741 A11 2.30953 0.00022 -0.00045 0.00345 0.00088 2.31042 A12 1.92913 0.00096 -0.00095 0.00494 0.00319 1.93232 A13 2.04328 -0.00112 0.00515 -0.00634 -0.00332 2.03997 A14 1.83606 -0.00157 0.00153 -0.01053 -0.00892 1.82715 D1 0.13919 -0.00018 0.00057 -0.00621 -0.00563 0.13356 D2 -3.09506 0.00063 0.03433 0.02570 0.06040 -3.03466 D3 -3.11722 -0.00065 -0.03711 -0.02165 -0.05868 3.10729 D4 -0.03198 0.00056 0.00781 0.02488 0.03282 0.00084 D5 0.13589 -0.00152 -0.07912 -0.05909 -0.13809 -0.00220 D6 -3.06206 -0.00032 -0.03420 -0.01255 -0.04660 -3.10865 D7 1.88716 0.00003 -0.00410 -0.01750 -0.02170 1.86546 D8 -2.28985 0.00116 -0.01085 -0.00045 -0.01124 -2.30109 D9 -0.19093 -0.00037 -0.00781 -0.01510 -0.02292 -0.21385 D10 0.17335 0.00060 0.01216 0.02872 0.04082 0.21416 D11 -1.90946 0.00048 0.01399 0.02910 0.04316 -1.86630 D12 2.25960 0.00035 0.01201 0.02902 0.04090 2.30049 D13 -0.08972 -0.00071 -0.01250 -0.03276 -0.04524 -0.13496 D14 3.00509 0.00032 0.02432 0.00616 0.03064 3.03574 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.057743 0.001800 NO RMS Displacement 0.017786 0.001200 NO Predicted change in Energy=-2.441788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967856 0.667054 0.042393 2 8 0 0.323803 1.145991 0.209439 3 6 0 1.159998 -0.003780 0.059630 4 6 0 -0.968582 -0.660930 -0.023635 5 1 0 -1.761467 1.396280 0.016334 6 1 0 1.683423 0.042035 -0.910679 7 1 0 1.885281 -0.044487 0.880696 8 1 0 -1.763044 -1.383195 -0.120106 9 8 0 0.320907 -1.158927 0.095756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387685 0.000000 3 C 2.231160 1.429559 0.000000 4 C 1.329624 2.233729 2.229267 0.000000 5 H 1.078085 2.109096 3.239907 2.205079 0.000000 6 H 2.885875 2.078930 1.103436 2.883424 3.815836 7 H 3.057685 2.075100 1.096286 3.056526 4.015184 8 H 2.205050 3.295499 3.237169 1.078028 2.782821 9 O 2.235612 2.307721 1.428195 1.387457 3.297222 6 7 8 9 6 H 0.000000 7 H 1.804787 0.000000 8 H 3.812403 4.012981 0.000000 9 O 2.076456 2.074939 2.107070 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990490 0.657088 0.021451 2 8 0 -0.301280 1.156411 -0.066152 3 6 0 -1.144038 0.008881 0.062574 4 6 0 0.978159 -0.672478 0.021844 5 1 0 1.793143 1.376282 0.049316 6 1 0 -1.625257 0.011497 1.055546 7 1 0 -1.903925 0.016207 -0.727592 8 1 0 1.767317 -1.406419 0.048383 9 8 0 -0.321088 -1.151225 -0.066457 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9256946 8.5717079 4.5177467 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 177.5329031337 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000406 -0.001006 0.007705 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110391519 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000033741 -0.001265327 -0.000407207 2 8 0.000442415 0.000374991 0.000580527 3 6 0.001723607 0.000440466 -0.000610034 4 6 -0.000900957 0.000580009 -0.000180798 5 1 0.000163304 0.000403178 0.000055042 6 1 -0.000580994 0.000193260 0.000087491 7 1 -0.000767382 -0.000013489 -0.000173572 8 1 -0.000016167 -0.000340728 -0.000041443 9 8 -0.000030085 -0.000372361 0.000689994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723607 RMS 0.000580130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645804 RMS 0.000309873 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 3 4 5 DE= -2.65D-04 DEPred=-2.44D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.4270D+00 5.9395D-01 Trust test= 1.08D+00 RLast= 1.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00652 0.01523 0.02348 0.02611 0.08494 Eigenvalues --- 0.09623 0.11467 0.12116 0.15222 0.16060 Eigenvalues --- 0.22742 0.25966 0.31889 0.33943 0.35141 Eigenvalues --- 0.35818 0.37433 0.37779 0.42688 0.45109 Eigenvalues --- 0.53430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.83875756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08717 -0.08717 Iteration 1 RMS(Cart)= 0.00814918 RMS(Int)= 0.00007215 Iteration 2 RMS(Cart)= 0.00006288 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62234 0.00052 -0.00020 0.00140 0.00122 2.62356 R2 2.51262 -0.00029 -0.00003 -0.00031 -0.00030 2.51233 R3 2.03729 0.00015 -0.00012 0.00032 0.00019 2.03748 R4 2.70147 -0.00021 0.00032 -0.00049 -0.00020 2.70127 R5 2.08519 -0.00034 0.00000 -0.00101 -0.00101 2.08419 R6 2.07168 -0.00064 -0.00012 -0.00188 -0.00200 2.06968 R7 2.69890 0.00065 0.00032 0.00271 0.00299 2.70189 R8 2.03718 0.00024 -0.00014 0.00058 0.00044 2.03762 R9 2.62191 0.00045 0.00011 0.00127 0.00139 2.62331 A1 1.92964 0.00043 0.00008 0.00139 0.00141 1.93106 A2 2.04277 -0.00063 0.00005 -0.00368 -0.00371 2.03907 A3 2.31037 0.00020 0.00026 0.00216 0.00233 2.31270 A4 1.82787 -0.00012 -0.00035 -0.00148 -0.00190 1.82597 A5 1.91370 -0.00014 -0.00032 -0.00161 -0.00190 1.91180 A6 1.91597 -0.00018 0.00047 -0.00163 -0.00114 1.91483 A7 1.87990 -0.00015 0.00015 -0.00263 -0.00259 1.87731 A8 1.92443 0.00046 0.00066 0.00536 0.00602 1.93045 A9 1.91189 0.00019 0.00017 0.00257 0.00275 1.91464 A10 1.91741 -0.00020 -0.00114 -0.00226 -0.00337 1.91403 A11 2.31042 0.00045 0.00008 0.00302 0.00298 2.31339 A12 1.93232 -0.00041 0.00028 -0.00262 -0.00244 1.92989 A13 2.03997 -0.00004 -0.00029 -0.00047 -0.00087 2.03909 A14 1.82715 0.00017 -0.00078 0.00022 -0.00064 1.82650 D1 0.13356 0.00024 -0.00049 0.01446 0.01398 0.14754 D2 -3.03466 0.00014 0.00527 0.01024 0.01550 -3.01916 D3 3.10729 -0.00009 -0.00511 -0.00539 -0.01051 3.09678 D4 0.00084 -0.00006 0.00286 -0.00270 0.00016 0.00100 D5 -0.00220 0.00005 -0.01204 -0.00018 -0.01222 -0.01443 D6 -3.10865 0.00008 -0.00406 0.00251 -0.00155 -3.11020 D7 1.86546 -0.00019 -0.00189 -0.01947 -0.02137 1.84409 D8 -2.30109 0.00019 -0.00098 -0.01489 -0.01585 -2.31694 D9 -0.21385 -0.00025 -0.00200 -0.02011 -0.02209 -0.23594 D10 0.21416 0.00027 0.00356 0.01889 0.02244 0.23660 D11 -1.86630 0.00042 0.00376 0.02091 0.02469 -1.84161 D12 2.30049 -0.00014 0.00356 0.01406 0.01762 2.31812 D13 -0.13496 -0.00012 -0.00394 -0.01019 -0.01412 -0.14908 D14 3.03574 -0.00010 0.00267 -0.00805 -0.00540 3.03034 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.024622 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-2.205867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966497 0.665985 0.041544 2 8 0 0.324131 1.144532 0.222469 3 6 0 1.160536 -0.003347 0.060815 4 6 0 -0.968862 -0.661763 -0.025968 5 1 0 -1.756783 1.398613 0.007047 6 1 0 1.670983 0.046765 -0.915570 7 1 0 1.890886 -0.045983 0.875857 8 1 0 -1.762243 -1.385480 -0.123041 9 8 0 0.320311 -1.159280 0.106676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388329 0.000000 3 C 2.229942 1.429451 0.000000 4 C 1.329465 2.235229 2.230555 0.000000 5 H 1.078187 2.107407 3.237149 2.206141 0.000000 6 H 2.873291 2.077075 1.102904 2.874402 3.798460 7 H 3.060656 2.073394 1.095228 3.061149 4.018355 8 H 2.206538 3.297467 3.238322 1.078260 2.787137 9 O 2.234213 2.306723 1.429776 1.388195 3.296523 6 7 8 9 6 H 0.000000 7 H 1.807255 0.000000 8 H 3.803482 4.017138 0.000000 9 O 2.079386 2.073107 2.107361 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981154 0.668841 0.023336 2 8 0 -0.316770 1.152013 -0.073605 3 6 0 -1.144076 -0.004888 0.069490 4 6 0 0.987449 -0.660609 0.024704 5 1 0 1.771750 1.401152 0.057473 6 1 0 -1.608661 -0.004685 1.069769 7 1 0 -1.911462 -0.009218 -0.711934 8 1 0 1.784917 -1.385940 0.048869 9 8 0 -0.306194 -1.154685 -0.072565 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9229479 8.5682367 4.5202738 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 177.5147014792 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000173 -0.000655 -0.006381 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110421740 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174954 -0.000100370 -0.000467825 2 8 0.000161537 -0.000049100 0.000264465 3 6 -0.000216426 0.000003422 0.000313517 4 6 0.000055027 0.000375124 0.000146548 5 1 -0.000046053 0.000130584 0.000169880 6 1 -0.000264913 -0.000224348 -0.000141866 7 1 -0.000131536 0.000031703 -0.000272095 8 1 0.000020592 -0.000057291 -0.000237111 9 8 0.000596727 -0.000109723 0.000224486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596727 RMS 0.000229961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415035 RMS 0.000165711 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.02D-05 DEPred=-2.21D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 1.4270D+00 1.8179D-01 Trust test= 1.37D+00 RLast= 6.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.01566 0.02357 0.02675 0.09346 Eigenvalues --- 0.09700 0.11759 0.12827 0.15147 0.16053 Eigenvalues --- 0.24175 0.26110 0.33700 0.34330 0.35427 Eigenvalues --- 0.36847 0.37553 0.37830 0.42963 0.46146 Eigenvalues --- 0.53456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.01865229D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48172 -0.42861 -0.05311 Iteration 1 RMS(Cart)= 0.01478535 RMS(Int)= 0.00019090 Iteration 2 RMS(Cart)= 0.00019659 RMS(Int)= 0.00009504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00002 0.00047 0.00059 0.00109 2.62465 R2 2.51233 -0.00004 -0.00016 0.00010 0.00001 2.51233 R3 2.03748 0.00012 0.00002 0.00040 0.00042 2.03790 R4 2.70127 -0.00006 0.00010 -0.00040 -0.00035 2.70092 R5 2.08419 -0.00001 -0.00048 -0.00009 -0.00057 2.08362 R6 2.06968 -0.00029 -0.00103 -0.00142 -0.00246 2.06722 R7 2.70189 -0.00042 0.00163 -0.00091 0.00066 2.70255 R8 2.03762 0.00004 0.00012 0.00020 0.00032 2.03794 R9 2.62331 0.00024 0.00074 0.00120 0.00195 2.62526 A1 1.93106 -0.00016 0.00073 -0.00118 -0.00057 1.93049 A2 2.03907 -0.00001 -0.00175 -0.00051 -0.00228 2.03679 A3 2.31270 0.00016 0.00128 0.00163 0.00290 2.31560 A4 1.82597 -0.00008 -0.00113 -0.00192 -0.00331 1.82266 A5 1.91180 0.00004 -0.00111 -0.00045 -0.00150 1.91030 A6 1.91483 -0.00007 -0.00026 0.00088 0.00070 1.91553 A7 1.87731 0.00031 -0.00116 -0.00100 -0.00246 1.87485 A8 1.93045 0.00011 0.00330 0.00237 0.00567 1.93611 A9 1.91464 -0.00035 0.00143 -0.00297 -0.00148 1.91316 A10 1.91403 -0.00004 -0.00232 0.00106 -0.00118 1.91285 A11 2.31339 -0.00004 0.00148 0.00068 0.00210 2.31549 A12 1.92989 0.00018 -0.00100 -0.00019 -0.00138 1.92851 A13 2.03909 -0.00014 -0.00060 -0.00062 -0.00128 2.03782 A14 1.82650 -0.00027 -0.00078 -0.00286 -0.00394 1.82256 D1 0.14754 -0.00001 0.00644 0.01303 0.01945 0.16699 D2 -3.01916 -0.00003 0.01068 0.01061 0.02125 -2.99791 D3 3.09678 0.00011 -0.00818 -0.00066 -0.00884 3.08793 D4 0.00100 0.00005 0.00182 0.00310 0.00492 0.00592 D5 -0.01443 0.00014 -0.01322 0.00233 -0.01091 -0.02534 D6 -3.11020 0.00008 -0.00322 0.00608 0.00285 -3.10735 D7 1.84409 -0.00032 -0.01145 -0.02835 -0.03983 1.80426 D8 -2.31694 -0.00020 -0.00823 -0.02514 -0.03333 -2.35027 D9 -0.23594 -0.00010 -0.01186 -0.02395 -0.03580 -0.27174 D10 0.23660 0.00009 0.01298 0.02555 0.03851 0.27512 D11 -1.84161 0.00006 0.01419 0.02835 0.04257 -1.79904 D12 2.31812 0.00017 0.01066 0.02663 0.03725 2.35537 D13 -0.14908 -0.00008 -0.00920 -0.01782 -0.02698 -0.17606 D14 3.03034 -0.00013 -0.00097 -0.01475 -0.01574 3.01459 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.047092 0.001800 NO RMS Displacement 0.014827 0.001200 NO Predicted change in Energy=-2.078705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964793 0.665746 0.040788 2 8 0 0.323884 1.142481 0.243521 3 6 0 1.159657 -0.003141 0.065108 4 6 0 -0.966876 -0.661832 -0.030068 5 1 0 -1.751874 1.401480 -0.005754 6 1 0 1.646064 0.047509 -0.923110 7 1 0 1.904204 -0.045823 0.865425 8 1 0 -1.758259 -1.386956 -0.134559 9 8 0 0.320456 -1.159422 0.128479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388907 0.000000 3 C 2.227395 1.429265 0.000000 4 C 1.329469 2.235275 2.228245 0.000000 5 H 1.078409 2.106653 3.233418 2.207729 0.000000 6 H 2.850945 2.075609 1.102603 2.850990 3.771042 7 H 3.068794 2.072738 1.093927 3.069930 4.027473 8 H 2.207696 3.297925 3.235591 1.078429 2.791416 9 O 2.234008 2.304778 1.430126 1.389229 3.297088 6 7 8 9 6 H 0.000000 7 H 1.809477 0.000000 8 H 3.777421 4.026442 0.000000 9 O 2.078403 2.071581 2.107609 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979835 0.669409 0.025390 2 8 0 -0.318334 1.150783 -0.084612 3 6 0 -1.142158 -0.005404 0.080745 4 6 0 0.987150 -0.660033 0.029902 5 1 0 1.767467 1.404871 0.066586 6 1 0 -1.575299 -0.005674 1.094708 7 1 0 -1.928223 -0.011112 -0.680009 8 1 0 1.783772 -1.386478 0.055990 9 8 0 -0.306251 -1.153963 -0.084574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9296701 8.5633543 4.5281944 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 177.5439204652 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 -0.001389 -0.000351 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110449735 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000073636 0.000659753 -0.000802779 2 8 0.000252394 -0.000224725 0.000282849 3 6 -0.001612240 -0.000342152 0.000564638 4 6 0.000419275 -0.000288455 0.000720684 5 1 -0.000161021 -0.000192741 0.000226968 6 1 0.000190858 -0.000196864 -0.000338290 7 1 0.000274947 0.000118843 -0.000169981 8 1 -0.000024503 0.000178464 -0.000334677 9 8 0.000586654 0.000287876 -0.000149412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612240 RMS 0.000475690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784429 RMS 0.000240959 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.80D-05 DEPred=-2.08D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1179D-01 Trust test= 1.35D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.01344 0.02359 0.02844 0.09322 Eigenvalues --- 0.10502 0.11947 0.12545 0.16044 0.16680 Eigenvalues --- 0.24538 0.26059 0.33712 0.34345 0.35643 Eigenvalues --- 0.36900 0.37464 0.40002 0.42880 0.47411 Eigenvalues --- 0.55068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.92521571D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98953 -1.28475 0.16178 0.13344 Iteration 1 RMS(Cart)= 0.01712332 RMS(Int)= 0.00025591 Iteration 2 RMS(Cart)= 0.00026472 RMS(Int)= 0.00013755 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62465 -0.00016 0.00102 -0.00010 0.00091 2.62556 R2 2.51233 0.00021 0.00014 0.00069 0.00084 2.51317 R3 2.03790 -0.00002 0.00055 -0.00045 0.00010 2.03799 R4 2.70092 -0.00020 -0.00078 -0.00077 -0.00155 2.69937 R5 2.08362 0.00038 -0.00027 0.00145 0.00118 2.08479 R6 2.06722 0.00006 -0.00166 -0.00009 -0.00175 2.06547 R7 2.70255 -0.00078 -0.00071 -0.00115 -0.00186 2.70068 R8 2.03794 -0.00007 0.00041 -0.00036 0.00005 2.03799 R9 2.62526 -0.00014 0.00136 -0.00010 0.00127 2.62653 A1 1.93049 -0.00024 -0.00110 -0.00026 -0.00150 1.92899 A2 2.03679 0.00034 -0.00124 0.00115 0.00012 2.03691 A3 2.31560 -0.00011 0.00178 -0.00101 0.00098 2.31657 A4 1.82266 -0.00021 -0.00217 -0.00349 -0.00605 1.81662 A5 1.91030 0.00003 -0.00044 -0.00021 -0.00058 1.90972 A6 1.91553 -0.00012 0.00030 -0.00057 -0.00019 1.91534 A7 1.87485 0.00053 -0.00189 0.00112 -0.00105 1.87380 A8 1.93611 -0.00016 0.00282 -0.00018 0.00264 1.93876 A9 1.91316 -0.00029 -0.00253 0.00116 -0.00130 1.91186 A10 1.91285 0.00003 0.00157 -0.00128 0.00036 1.91321 A11 2.31549 -0.00027 0.00108 -0.00073 0.00067 2.31616 A12 1.92851 0.00022 -0.00107 0.00013 -0.00095 1.92756 A13 2.03782 0.00006 -0.00056 0.00066 0.00041 2.03823 A14 1.82256 -0.00032 -0.00252 -0.00312 -0.00596 1.81660 D1 0.16699 0.00004 0.01587 0.01471 0.03049 0.19748 D2 -2.99791 -0.00008 0.00839 0.01011 0.01851 -2.97940 D3 3.08793 0.00014 0.00218 -0.00452 -0.00230 3.08563 D4 0.00592 -0.00010 0.00044 -0.00567 -0.00523 0.00069 D5 -0.02534 0.00028 0.01124 0.00103 0.01230 -0.01304 D6 -3.10735 0.00004 0.00950 -0.00012 0.00937 -3.09798 D7 1.80426 -0.00014 -0.03021 -0.01659 -0.04685 1.75741 D8 -2.35027 -0.00039 -0.02680 -0.01732 -0.04407 -2.39434 D9 -0.27174 -0.00011 -0.02584 -0.01852 -0.04436 -0.31610 D10 0.27512 0.00002 0.02604 0.01537 0.04142 0.31653 D11 -1.79904 -0.00017 0.02908 0.01433 0.04345 -1.75559 D12 2.35537 0.00021 0.02620 0.01462 0.04077 2.39614 D13 -0.17606 0.00008 -0.01649 -0.00595 -0.02240 -0.19845 D14 3.01459 -0.00010 -0.01807 -0.00685 -0.02483 2.98976 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.054022 0.001800 NO RMS Displacement 0.017198 0.001200 NO Predicted change in Energy=-1.347224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961532 0.666212 0.036531 2 8 0 0.323841 1.139951 0.268458 3 6 0 1.156778 -0.003432 0.070117 4 6 0 -0.963861 -0.662003 -0.030625 5 1 0 -1.746990 1.403122 -0.019114 6 1 0 1.617476 0.047610 -0.931011 7 1 0 1.919254 -0.044853 0.852141 8 1 0 -1.753327 -1.386972 -0.149937 9 8 0 0.320824 -1.159593 0.153270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389389 0.000000 3 C 2.221889 1.428443 0.000000 4 C 1.329914 2.234875 2.222831 0.000000 5 H 1.078460 2.107201 3.227727 2.208656 0.000000 6 H 2.823135 2.074953 1.103226 2.824455 3.740134 7 H 3.077298 2.071180 1.092999 3.077744 4.036962 8 H 2.208455 3.297729 3.229755 1.078458 2.793166 9 O 2.234195 2.302429 1.429140 1.389902 3.297435 6 7 8 9 6 H 0.000000 7 H 1.810870 0.000000 8 H 3.745720 4.036496 0.000000 9 O 2.077092 2.070277 2.108492 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979075 0.668243 0.031040 2 8 0 -0.317687 1.149976 -0.098357 3 6 0 -1.137858 -0.003660 0.093713 4 6 0 0.984460 -0.661659 0.032244 5 1 0 1.767042 1.403263 0.074993 6 1 0 -1.536546 -0.003113 1.122379 7 1 0 -1.946681 -0.008143 -0.641428 8 1 0 1.779169 -1.389866 0.067218 9 8 0 -0.309444 -1.152437 -0.097287 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9486158 8.5565736 4.5410447 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 177.6281981576 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000014 -0.001653 0.000763 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110472449 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000019123 0.000663238 -0.000159858 2 8 0.000252844 -0.000339347 -0.000194491 3 6 -0.001139952 -0.000265956 0.000753286 4 6 0.000439262 -0.000419150 0.000331636 5 1 -0.000235310 -0.000293999 0.000107889 6 1 0.000195636 -0.000170667 -0.000257901 7 1 0.000400294 0.000108853 -0.000078159 8 1 -0.000092866 0.000229769 -0.000219765 9 8 0.000199215 0.000487258 -0.000282635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139952 RMS 0.000386401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560058 RMS 0.000197801 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.27D-05 DEPred=-1.35D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4270D+00 3.5664D-01 Trust test= 1.69D+00 RLast= 1.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.01155 0.02363 0.02824 0.09443 Eigenvalues --- 0.10387 0.11744 0.12630 0.16035 0.17101 Eigenvalues --- 0.24868 0.26231 0.33529 0.34007 0.35399 Eigenvalues --- 0.36624 0.37468 0.39400 0.42873 0.47031 Eigenvalues --- 0.54521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.04262677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02546 0.08831 -0.64978 0.47963 0.05637 Iteration 1 RMS(Cart)= 0.00281882 RMS(Int)= 0.00010817 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00010778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62556 -0.00001 -0.00038 0.00042 0.00002 2.62558 R2 2.51317 0.00009 0.00020 -0.00005 0.00008 2.51325 R3 2.03799 -0.00004 0.00003 -0.00011 -0.00009 2.03791 R4 2.69937 -0.00017 -0.00018 -0.00062 -0.00074 2.69863 R5 2.08479 0.00031 0.00050 0.00046 0.00096 2.08576 R6 2.06547 0.00022 0.00082 0.00007 0.00090 2.06637 R7 2.70068 -0.00056 -0.00178 -0.00020 -0.00191 2.69877 R8 2.03799 -0.00006 -0.00010 0.00004 -0.00006 2.03793 R9 2.62653 -0.00021 -0.00056 -0.00030 -0.00088 2.62565 A1 1.92899 -0.00024 -0.00091 0.00040 -0.00039 1.92860 A2 2.03691 0.00048 0.00170 0.00107 0.00276 2.03967 A3 2.31657 -0.00024 -0.00106 -0.00143 -0.00251 2.31407 A4 1.81662 0.00000 0.00072 -0.00056 0.00046 1.81708 A5 1.90972 0.00006 0.00104 -0.00059 0.00037 1.91009 A6 1.91534 0.00002 0.00038 0.00005 0.00035 1.91569 A7 1.87380 0.00019 0.00099 -0.00003 0.00129 1.87509 A8 1.93876 -0.00020 -0.00294 0.00006 -0.00287 1.93588 A9 1.91186 -0.00026 -0.00178 0.00007 -0.00177 1.91009 A10 1.91321 0.00021 0.00242 0.00044 0.00276 1.91597 A11 2.31616 -0.00030 -0.00139 -0.00058 -0.00191 2.31425 A12 1.92756 0.00011 0.00095 -0.00069 0.00045 1.92801 A13 2.03823 0.00019 0.00052 0.00121 0.00179 2.04001 A14 1.81660 -0.00002 0.00025 0.00011 0.00069 1.81729 D1 0.19748 -0.00015 -0.00419 0.00019 -0.00400 0.19348 D2 -2.97940 -0.00013 -0.00883 0.00137 -0.00745 -2.98685 D3 3.08563 0.00017 0.00788 0.00005 0.00793 3.09357 D4 0.00069 0.00006 -0.00151 0.00135 -0.00016 0.00053 D5 -0.01304 0.00012 0.01341 -0.00146 0.01195 -0.00109 D6 -3.09798 0.00001 0.00402 -0.00017 0.00386 -3.09412 D7 1.75741 -0.00007 0.00695 -0.00182 0.00516 1.76257 D8 -2.39434 -0.00027 0.00422 -0.00209 0.00206 -2.39228 D9 -0.31610 0.00010 0.00793 -0.00156 0.00633 -0.30977 D10 0.31653 -0.00009 -0.00889 0.00247 -0.00641 0.31012 D11 -1.75559 -0.00013 -0.00972 0.00316 -0.00662 -1.76222 D12 2.39614 0.00016 -0.00648 0.00275 -0.00369 2.39245 D13 -0.19845 0.00003 0.00648 -0.00227 0.00415 -0.19430 D14 2.98976 -0.00004 -0.00126 -0.00115 -0.00240 2.98736 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.007973 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-2.258650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961637 0.666657 0.036379 2 8 0 0.324425 1.140522 0.264239 3 6 0 1.156515 -0.003777 0.070485 4 6 0 -0.963779 -0.661681 -0.029167 5 1 0 -1.749597 1.401124 -0.015155 6 1 0 1.620531 0.044571 -0.929808 7 1 0 1.919144 -0.043114 0.853129 8 1 0 -1.754064 -1.385158 -0.151770 9 8 0 0.320925 -1.159101 0.151497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389397 0.000000 3 C 2.221984 1.428052 0.000000 4 C 1.329956 2.234612 2.222254 0.000000 5 H 1.078414 2.108919 3.229019 2.207458 0.000000 6 H 2.826322 2.075270 1.103736 2.826411 3.746276 7 H 3.077297 2.071452 1.093473 3.077713 4.037252 8 H 2.207552 3.297308 3.229409 1.078426 2.789633 9 O 2.234192 2.302387 1.428127 1.389435 3.296906 6 7 8 9 6 H 0.000000 7 H 1.809896 0.000000 8 H 3.746646 4.037743 0.000000 9 O 2.075336 2.071718 2.109184 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980645 0.666371 0.030679 2 8 0 -0.315418 1.150763 -0.095848 3 6 0 -1.137659 -0.001682 0.091566 4 6 0 0.982868 -0.663583 0.031008 5 1 0 1.772409 1.397470 0.070454 6 1 0 -1.540483 -0.002364 1.119168 7 1 0 -1.946125 -0.002706 -0.644685 8 1 0 1.776995 -1.392159 0.070277 9 8 0 -0.311821 -1.151622 -0.095994 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9493710 8.5611716 4.5408302 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 177.6492617377 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000127 0.000124 0.001034 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478413 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000014863 0.000245790 -0.000066357 2 8 -0.000100189 -0.000069258 0.000085207 3 6 -0.000092099 -0.000021454 -0.000049842 4 6 0.000133733 -0.000111820 0.000035316 5 1 -0.000032933 -0.000055940 0.000000282 6 1 0.000080057 -0.000000141 -0.000046868 7 1 0.000036877 -0.000027269 -0.000020513 8 1 -0.000007882 0.000059925 -0.000007941 9 8 -0.000002701 -0.000019833 0.000070715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245790 RMS 0.000075683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105215 RMS 0.000045484 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.96D-06 DEPred=-2.26D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.4270D+00 6.9321D-02 Trust test= 2.64D+00 RLast= 2.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.01265 0.02362 0.02976 0.09251 Eigenvalues --- 0.09818 0.11765 0.12735 0.14190 0.16057 Eigenvalues --- 0.24166 0.26314 0.32649 0.33856 0.34887 Eigenvalues --- 0.36079 0.37476 0.37864 0.42896 0.46009 Eigenvalues --- 0.53652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.26311617D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90298 0.28205 -0.18661 -0.10319 0.10477 Iteration 1 RMS(Cart)= 0.00285023 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 -0.00007 0.00004 0.00003 0.00007 2.62565 R2 2.51325 0.00008 0.00018 0.00004 0.00021 2.51347 R3 2.03791 -0.00001 0.00001 -0.00002 -0.00001 2.03789 R4 2.69863 0.00008 -0.00019 0.00005 -0.00014 2.69849 R5 2.08576 0.00008 0.00023 0.00016 0.00039 2.08614 R6 2.06637 0.00001 -0.00020 0.00002 -0.00017 2.06619 R7 2.69877 -0.00002 -0.00047 0.00007 -0.00040 2.69837 R8 2.03793 -0.00003 -0.00003 -0.00002 -0.00005 2.03788 R9 2.62565 -0.00003 0.00017 -0.00010 0.00007 2.62572 A1 1.92860 -0.00008 -0.00039 -0.00019 -0.00057 1.92803 A2 2.03967 0.00011 0.00015 0.00066 0.00080 2.04046 A3 2.31407 -0.00002 0.00018 -0.00047 -0.00031 2.31376 A4 1.81708 0.00004 -0.00096 0.00012 -0.00082 1.81625 A5 1.91009 0.00003 0.00006 0.00015 0.00020 1.91029 A6 1.91569 0.00002 0.00005 0.00018 0.00022 1.91591 A7 1.87509 -0.00001 -0.00004 -0.00039 -0.00042 1.87467 A8 1.93588 -0.00005 0.00013 -0.00020 -0.00007 1.93581 A9 1.91009 0.00004 -0.00036 0.00039 0.00004 1.91013 A10 1.91597 -0.00004 0.00015 -0.00012 0.00003 1.91600 A11 2.31425 -0.00009 -0.00001 -0.00045 -0.00046 2.31379 A12 1.92801 0.00008 0.00004 -0.00003 0.00002 1.92803 A13 2.04001 0.00001 0.00000 0.00045 0.00045 2.04046 A14 1.81729 -0.00004 -0.00110 0.00005 -0.00102 1.81627 D1 0.19348 0.00004 0.00453 0.00050 0.00502 0.19850 D2 -2.98685 0.00001 0.00249 0.00070 0.00317 -2.98368 D3 3.09357 -0.00001 -0.00008 -0.00047 -0.00054 3.09302 D4 0.00053 -0.00002 -0.00098 0.00031 -0.00066 -0.00013 D5 -0.00109 0.00001 0.00241 -0.00074 0.00167 0.00058 D6 -3.09412 0.00001 0.00152 0.00004 0.00155 -3.09257 D7 1.76257 0.00000 -0.00687 -0.00074 -0.00761 1.75495 D8 -2.39228 -0.00002 -0.00664 -0.00078 -0.00743 -2.39971 D9 -0.30977 -0.00006 -0.00645 -0.00105 -0.00752 -0.31730 D10 0.31012 0.00003 0.00587 0.00122 0.00710 0.31722 D11 -1.76222 -0.00003 0.00603 0.00106 0.00708 -1.75513 D12 2.39245 0.00003 0.00600 0.00114 0.00713 2.39958 D13 -0.19430 -0.00002 -0.00303 -0.00098 -0.00401 -0.19831 D14 2.98736 -0.00002 -0.00377 -0.00031 -0.00408 2.98328 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-8.756038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961172 0.666863 0.035736 2 8 0 0.324325 1.140010 0.268445 3 6 0 1.156086 -0.003854 0.071292 4 6 0 -0.963135 -0.661614 -0.029299 5 1 0 -1.749298 1.401022 -0.017459 6 1 0 1.616143 0.044506 -0.931052 7 1 0 1.921865 -0.043131 0.850730 8 1 0 -1.753339 -1.384733 -0.154293 9 8 0 0.320988 -1.159027 0.155731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389433 0.000000 3 C 2.221240 1.427978 0.000000 4 C 1.330069 2.234290 2.221231 0.000000 5 H 1.078407 2.109451 3.228438 2.207410 0.000000 6 H 2.822155 2.075504 1.103940 2.822134 3.741789 7 H 3.078994 2.071475 1.093381 3.078993 4.039402 8 H 2.207416 3.296926 3.228385 1.078401 2.789116 9 O 2.234325 2.301800 1.427915 1.389471 3.296958 6 7 8 9 6 H 0.000000 7 H 1.809943 0.000000 8 H 3.741589 4.039442 0.000000 9 O 2.075334 2.071485 2.109477 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981613 0.664794 0.031593 2 8 0 -0.313494 1.150985 -0.098172 3 6 0 -1.136983 0.000270 0.093768 4 6 0 0.981280 -0.665275 0.031488 5 1 0 1.774984 1.394108 0.071924 6 1 0 -1.534388 0.000258 1.123697 7 1 0 -1.949356 0.000543 -0.638033 8 1 0 1.774237 -1.395008 0.072165 9 8 0 -0.314122 -1.150815 -0.098184 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9516495 8.5611013 4.5431761 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 177.6645647592 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000268 0.000887 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479132 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.000021204 0.000061486 0.000024221 2 8 -0.000000486 0.000012329 -0.000010428 3 6 -0.000007947 0.000011824 -0.000000448 4 6 0.000039134 -0.000073066 -0.000015340 5 1 -0.000003462 -0.000016881 -0.000008566 6 1 0.000002676 0.000015324 -0.000005405 7 1 0.000002763 -0.000002336 0.000004101 8 1 -0.000007616 0.000013972 0.000006189 9 8 -0.000046267 -0.000022653 0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073066 RMS 0.000024370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046340 RMS 0.000014464 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -7.19D-07 DEPred=-8.76D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 2.00D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.01158 0.02362 0.03124 0.08690 Eigenvalues --- 0.10000 0.11799 0.12805 0.13302 0.16055 Eigenvalues --- 0.24378 0.26411 0.32771 0.33811 0.34089 Eigenvalues --- 0.36235 0.37479 0.37596 0.43126 0.46278 Eigenvalues --- 0.53103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.47059904D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05393 -0.06622 0.00000 0.00280 0.00949 Iteration 1 RMS(Cart)= 0.00012680 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 -0.00001 -0.00002 -0.00002 -0.00004 2.62561 R2 2.51347 0.00005 0.00000 0.00008 0.00008 2.51355 R3 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R4 2.69849 0.00000 0.00002 -0.00002 0.00000 2.69849 R5 2.08614 0.00001 0.00000 0.00002 0.00002 2.08617 R6 2.06619 0.00000 0.00002 0.00000 0.00003 2.06622 R7 2.69837 0.00004 0.00002 0.00008 0.00010 2.69847 R8 2.03788 0.00000 -0.00001 -0.00001 -0.00001 2.03787 R9 2.62572 -0.00004 -0.00002 -0.00008 -0.00010 2.62562 A1 1.92803 0.00001 0.00000 0.00006 0.00006 1.92808 A2 2.04046 0.00001 0.00003 0.00008 0.00011 2.04057 A3 2.31376 -0.00002 -0.00003 -0.00013 -0.00016 2.31361 A4 1.81625 -0.00002 0.00006 -0.00011 -0.00004 1.81621 A5 1.91029 -0.00002 0.00003 -0.00016 -0.00013 1.91016 A6 1.91591 0.00000 0.00000 0.00001 0.00001 1.91592 A7 1.87467 0.00002 0.00000 0.00009 0.00009 1.87476 A8 1.93581 0.00000 -0.00005 0.00001 -0.00004 1.93577 A9 1.91013 0.00001 0.00005 0.00004 0.00009 1.91021 A10 1.91600 -0.00001 -0.00003 0.00002 -0.00001 1.91599 A11 2.31379 -0.00002 -0.00003 -0.00011 -0.00014 2.31365 A12 1.92803 0.00000 0.00002 0.00000 0.00002 1.92805 A13 2.04046 0.00001 0.00001 0.00010 0.00011 2.04057 A14 1.81627 -0.00001 0.00005 -0.00009 -0.00003 1.81623 D1 0.19850 0.00000 -0.00024 -0.00003 -0.00026 0.19824 D2 -2.98368 0.00000 -0.00017 0.00022 0.00005 -2.98362 D3 3.09302 0.00000 -0.00001 -0.00013 -0.00014 3.09288 D4 -0.00013 0.00000 -0.00002 0.00015 0.00013 0.00000 D5 0.00058 -0.00001 -0.00010 -0.00043 -0.00054 0.00005 D6 -3.09257 0.00000 -0.00011 -0.00016 -0.00026 -3.09284 D7 1.75495 0.00001 0.00048 -0.00011 0.00038 1.75533 D8 -2.39971 0.00000 0.00043 -0.00019 0.00024 -2.39947 D9 -0.31730 0.00000 0.00040 -0.00011 0.00029 -0.31701 D10 0.31722 0.00000 -0.00041 0.00020 -0.00021 0.31701 D11 -1.75513 0.00001 -0.00047 0.00032 -0.00016 -1.75529 D12 2.39958 0.00000 -0.00042 0.00027 -0.00015 2.39943 D13 -0.19831 0.00000 0.00026 -0.00020 0.00007 -0.19824 D14 2.98328 0.00000 0.00026 0.00004 0.00030 2.98358 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.631042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,3) 1.428 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4279 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3895 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4677 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9099 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.5688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0637 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.4515 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.7736 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.4105 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.9137 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4423 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.7788 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.5703 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.468 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9097 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0644 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 11.3735 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -170.9521 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 177.2172 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -0.0076 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0334 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -177.1914 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 100.5514 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -137.4935 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -18.1798 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 18.1753 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -100.5618 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 137.4857 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) -11.3622 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 170.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961172 0.666863 0.035736 2 8 0 0.324325 1.140010 0.268445 3 6 0 1.156086 -0.003854 0.071292 4 6 0 -0.963135 -0.661614 -0.029299 5 1 0 -1.749298 1.401022 -0.017459 6 1 0 1.616143 0.044506 -0.931052 7 1 0 1.921865 -0.043131 0.850730 8 1 0 -1.753339 -1.384733 -0.154293 9 8 0 0.320988 -1.159027 0.155731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389433 0.000000 3 C 2.221240 1.427978 0.000000 4 C 1.330069 2.234290 2.221231 0.000000 5 H 1.078407 2.109451 3.228438 2.207410 0.000000 6 H 2.822155 2.075504 1.103940 2.822134 3.741789 7 H 3.078994 2.071475 1.093381 3.078993 4.039402 8 H 2.207416 3.296926 3.228385 1.078401 2.789116 9 O 2.234325 2.301800 1.427915 1.389471 3.296958 6 7 8 9 6 H 0.000000 7 H 1.809943 0.000000 8 H 3.741589 4.039442 0.000000 9 O 2.075334 2.071485 2.109477 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981613 0.664794 0.031593 2 8 0 -0.313494 1.150985 -0.098172 3 6 0 -1.136983 0.000270 0.093768 4 6 0 0.981280 -0.665275 0.031488 5 1 0 1.774984 1.394108 0.071924 6 1 0 -1.534388 0.000258 1.123697 7 1 0 -1.949356 0.000543 -0.638033 8 1 0 1.774237 -1.395008 0.072165 9 8 0 -0.314122 -1.150815 -0.098184 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9516495 8.5611013 4.5431761 ********************************************************************** 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 -- -19.17675 -19.17675 -10.29282 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10932 -1.01364 -0.76949 -0.65006 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45206 -0.44142 -0.38874 Alpha occ. eigenvalues -- -0.36712 -0.35246 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11925 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16680 0.19474 0.32417 0.39149 Alpha virt. eigenvalues -- 0.48283 0.51816 0.53321 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82787 0.83254 0.86840 0.89893 0.96010 Alpha virt. eigenvalues -- 1.00702 1.03439 1.05748 1.05957 1.15366 Alpha virt. eigenvalues -- 1.21343 1.28712 1.39390 1.44128 1.45437 Alpha virt. eigenvalues -- 1.51822 1.57132 1.68534 1.71647 1.86114 Alpha virt. eigenvalues -- 1.91140 1.93709 1.97948 1.99319 2.06408 Alpha virt. eigenvalues -- 2.14245 2.18730 2.24274 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42050 2.52263 2.55129 2.68958 2.71586 Alpha virt. eigenvalues -- 2.72860 2.86864 2.90451 3.10262 3.91137 Alpha virt. eigenvalues -- 4.02918 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17675 -19.17675 -10.29282 -10.23518 -10.23428 1 1 C 1S 0.00001 -0.00001 -0.00010 0.70214 -0.70181 2 2S 0.00022 0.00018 -0.00034 0.03428 -0.03495 3 2PX -0.00033 -0.00013 -0.00006 -0.00078 0.00077 4 2PY 0.00010 0.00011 0.00015 0.00042 0.00010 5 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 6 3S -0.00198 -0.00074 0.00055 -0.00469 0.01146 7 3PX 0.00167 0.00004 -0.00114 0.00018 0.00014 8 3PY -0.00026 -0.00046 -0.00080 -0.00011 -0.00280 9 3PZ 0.00017 0.00006 0.00001 -0.00005 -0.00001 10 4XX 0.00013 0.00002 0.00018 -0.00652 0.00617 11 4YY 0.00013 -0.00006 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00679 13 4XY -0.00006 -0.00009 0.00002 -0.00002 -0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 16 2 O 1S 0.84429 0.52218 -0.00007 0.00004 0.00005 17 2S 0.02190 0.01364 0.00000 0.00043 -0.00011 18 2PX 0.00026 0.00014 0.00010 -0.00003 0.00003 19 2PY -0.00077 -0.00045 -0.00001 -0.00007 -0.00003 20 2PZ 0.00014 0.00010 -0.00001 0.00004 0.00001 21 3S 0.01115 0.00650 0.00124 -0.00178 -0.00048 22 3PX 0.00028 0.00004 -0.00058 -0.00030 0.00073 23 3PY -0.00031 -0.00026 0.00046 0.00099 -0.00019 24 3PZ 0.00010 -0.00001 0.00001 -0.00034 0.00005 25 4XX -0.00697 -0.00429 -0.00023 -0.00019 0.00051 26 4YY -0.00698 -0.00435 -0.00054 0.00014 0.00013 27 4ZZ -0.00693 -0.00423 0.00010 0.00040 -0.00019 28 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 29 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 30 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 31 3 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 32 2S 0.00008 0.00036 0.04864 -0.00046 0.00000 33 2PX 0.00006 0.00026 0.00103 0.00016 0.00000 34 2PY 0.00041 -0.00010 0.00000 0.00000 0.00001 35 2PZ -0.00002 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00064 -0.00273 -0.01356 0.00268 0.00000 37 3PX -0.00017 -0.00074 -0.00058 0.00191 0.00000 38 3PY -0.00116 0.00027 0.00000 0.00000 0.00029 39 3PZ 0.00008 0.00034 -0.00044 0.00030 0.00000 40 4XX 0.00004 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00009 0.00037 -0.00873 0.00005 0.00000 42 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 43 4XY 0.00019 -0.00004 0.00000 0.00000 -0.00007 44 4XZ -0.00001 -0.00004 0.00000 -0.00008 0.00000 45 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00010 0.70148 0.70248 47 2S -0.00011 0.00026 -0.00034 0.03425 0.03498 48 2PX 0.00024 -0.00026 -0.00006 -0.00078 -0.00077 49 2PY 0.00004 -0.00015 -0.00015 -0.00042 0.00010 50 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 51 3S 0.00144 -0.00154 0.00055 -0.00468 -0.01147 52 3PX -0.00147 0.00079 -0.00114 0.00018 -0.00014 53 3PY -0.00003 0.00053 0.00080 0.00012 -0.00280 54 3PZ -0.00012 0.00012 0.00001 -0.00005 0.00001 55 4XX -0.00010 0.00007 0.00018 -0.00651 -0.00617 56 4YY -0.00014 0.00001 -0.00001 -0.00659 -0.00628 57 4ZZ -0.00004 -0.00001 -0.00012 -0.00696 -0.00680 58 4XY -0.00001 0.00011 -0.00002 0.00002 -0.00004 59 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 60 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 61 5 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 62 2S -0.00024 0.00017 0.00066 0.00115 -0.00120 63 6 H 1S 0.00003 0.00013 -0.00007 -0.00024 0.00000 64 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 65 7 H 1S 0.00004 0.00017 -0.00019 -0.00001 0.00000 66 2S 0.00003 0.00013 0.00236 0.00035 0.00000 67 8 H 1S 0.00004 0.00011 0.00008 -0.00043 -0.00031 68 2S 0.00029 0.00005 0.00066 0.00115 0.00120 69 9 O 1S -0.52217 0.84430 -0.00007 0.00004 -0.00005 70 2S -0.01350 0.02198 0.00000 0.00043 0.00011 71 2PX -0.00017 0.00024 0.00010 -0.00003 -0.00003 72 2PY -0.00048 0.00075 0.00001 0.00007 -0.00003 73 2PZ -0.00008 0.00015 -0.00001 0.00004 -0.00001 74 3S -0.00707 0.01080 0.00124 -0.00178 0.00048 75 3PX -0.00023 0.00016 -0.00058 -0.00030 -0.00073 76 3PY -0.00016 0.00037 -0.00046 -0.00099 -0.00019 77 3PZ -0.00009 0.00003 0.00001 -0.00034 -0.00005 78 4XX 0.00432 -0.00695 -0.00023 -0.00019 -0.00051 79 4YY 0.00430 -0.00701 -0.00054 0.00014 -0.00013 80 4ZZ 0.00431 -0.00689 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 -- -1.10932 -1.01364 -0.76949 -0.65006 -0.61313 1 1 C 1S -0.05891 -0.04450 -0.13165 -0.06783 -0.09895 2 2S 0.10884 0.08522 0.26497 0.13718 0.20542 3 2PX -0.07563 -0.07490 0.00341 0.11504 0.00288 4 2PY -0.00968 0.04794 -0.08116 -0.16437 0.14877 5 2PZ -0.00607 -0.00654 -0.00352 0.01955 -0.00553 6 3S 0.03816 -0.01287 0.17512 0.10886 0.17889 7 3PX 0.00535 0.03691 0.01208 0.03220 0.02019 8 3PY 0.00230 0.02734 -0.00855 -0.02791 0.03955 9 3PZ 0.00109 0.00275 0.00092 0.00667 0.00049 10 4XX 0.01170 0.01443 -0.00542 -0.01368 0.00550 11 4YY -0.00128 -0.00833 0.00771 0.00667 -0.00349 12 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 13 4XY -0.00253 -0.00746 0.00279 0.01216 0.00198 14 4XZ 0.00172 0.00202 0.00111 -0.00267 0.00224 15 4YZ -0.00059 -0.00085 -0.00018 0.00065 -0.00082 16 2 O 1S -0.13023 -0.15217 0.02057 0.07081 0.02780 17 2S 0.28295 0.33478 -0.04957 -0.16678 -0.06555 18 2PX 0.02426 0.03383 0.15633 -0.11051 0.25312 19 2PY -0.08772 -0.06200 0.03176 -0.08967 0.05707 20 2PZ 0.01462 0.01590 -0.00375 0.01784 -0.00516 21 3S 0.28213 0.35685 -0.05035 -0.21264 -0.08217 22 3PX 0.00835 0.02415 0.07409 -0.04205 0.12092 23 3PY -0.05240 -0.03823 0.01261 -0.05057 0.02367 24 3PZ 0.00753 0.00900 -0.00103 0.00865 -0.00153 25 4XX 0.00331 0.00485 0.00583 -0.00031 0.00922 26 4YY 0.00783 -0.00003 -0.00573 0.01011 -0.00422 27 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 28 4XY 0.00045 -0.00172 -0.01558 0.00324 -0.01034 29 4XZ 0.00036 0.00078 0.00264 -0.00075 0.00300 30 4YZ -0.00308 -0.00234 0.00086 -0.00283 0.00084 31 3 C 1S -0.08252 0.00001 0.11308 -0.12825 0.00000 32 2S 0.15889 -0.00002 -0.23776 0.26938 -0.00001 33 2PX 0.08473 0.00003 0.01019 -0.08641 -0.00006 34 2PY -0.00003 0.12693 0.00000 0.00002 -0.21808 35 2PZ -0.01567 0.00000 0.01362 0.02184 0.00001 36 3S 0.02884 -0.00001 -0.16661 0.25461 -0.00001 37 3PX -0.01161 0.00000 0.01385 -0.03060 -0.00001 38 3PY 0.00000 0.00553 0.00000 0.00001 -0.05634 39 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 40 4XX 0.00705 0.00001 0.00797 -0.00235 -0.00001 41 4YY 0.00720 -0.00001 -0.00380 -0.01342 0.00001 42 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 43 4XY 0.00000 0.02447 0.00000 0.00000 -0.01823 44 4XZ -0.00282 0.00000 -0.00048 0.00379 0.00000 45 4YZ 0.00000 -0.00515 0.00000 0.00000 0.00690 46 4 C 1S -0.05890 0.04448 -0.13166 -0.06783 0.09895 47 2S 0.10883 -0.08519 0.26499 0.13718 -0.20541 48 2PX -0.07563 0.07491 0.00344 0.11512 -0.00279 49 2PY 0.00972 0.04790 0.08115 0.16431 0.14875 50 2PZ -0.00606 0.00653 -0.00349 0.01957 0.00549 51 3S 0.03815 0.01288 0.17512 0.10885 -0.17889 52 3PX 0.00535 -0.03689 0.01209 0.03222 -0.02016 53 3PY -0.00230 0.02736 0.00853 0.02789 0.03956 54 3PZ 0.00109 -0.00275 0.00093 0.00668 -0.00050 55 4XX 0.01170 -0.01444 -0.00542 -0.01369 -0.00550 56 4YY -0.00128 0.00834 0.00771 0.00668 0.00349 57 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 58 4XY 0.00252 -0.00745 -0.00278 -0.01214 0.00199 59 4XZ 0.00171 -0.00202 0.00112 -0.00266 -0.00224 60 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 61 5 H 1S 0.01197 0.01359 0.07130 0.04542 0.12901 62 2S -0.00528 -0.01473 0.01202 0.01171 0.05317 63 6 H 1S 0.02495 -0.00001 -0.06698 0.11631 0.00001 64 2S -0.00167 0.00000 -0.01241 0.03108 0.00000 65 7 H 1S 0.02422 0.00000 -0.07768 0.11916 -0.00001 66 2S 0.00245 0.00000 -0.01670 0.03986 -0.00001 67 8 H 1S 0.01197 -0.01359 0.07130 0.04541 -0.12900 68 2S -0.00529 0.01473 0.01202 0.01171 -0.05317 69 9 O 1S -0.13024 0.15216 0.02055 0.07081 -0.02780 70 2S 0.28296 -0.33477 -0.04954 -0.16680 0.06555 71 2PX 0.02429 -0.03384 0.15633 -0.11047 -0.25308 72 2PY 0.08772 -0.06198 -0.03185 0.08973 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0.24027 -0.02514 0.16040 68 2S -0.19437 0.00779 -0.11846 -0.00863 -0.27175 69 9 O 1S -0.00182 -0.02014 0.01517 0.01249 0.02610 70 2S 0.50707 0.22538 0.26899 0.23748 -0.04713 71 2PX 0.18449 -0.22174 -0.18462 -0.18634 0.02344 72 2PY 0.13607 0.20175 0.07871 0.06458 -0.10903 73 2PZ 0.11010 0.04140 -0.10208 0.09220 0.00973 74 3S -0.97171 -0.10280 -0.76312 -0.63400 -0.36162 75 3PX -0.07332 0.30563 0.23204 0.29990 0.19383 76 3PY -0.32755 -0.16585 -0.29012 -0.26414 -0.09621 77 3PZ -0.27802 -0.06087 0.31461 -0.29157 -0.11425 78 4XX -0.10260 -0.10923 -0.08681 0.03198 0.01283 79 4YY 0.20089 -0.00757 0.03563 0.08651 0.03385 80 4ZZ 0.13779 0.16294 0.20694 -0.02526 0.02960 81 4XY 0.00433 0.30861 0.20414 0.08732 0.06863 82 4XZ 0.07189 0.06216 -0.06517 0.12155 -0.32109 83 4YZ -0.17963 -0.08181 0.27573 -0.21992 0.02715 66 67 68 69 70 V V V V V Eigenvalues -- 2.18730 2.24274 2.26747 2.37797 2.42050 1 1 C 1S 0.03425 0.02782 0.03120 -0.00917 0.01605 2 2S 0.50186 0.26250 0.20920 -0.07088 0.04541 3 2PX 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0.71380 76 3PY -0.39192 -0.06658 0.21079 0.83391 0.92884 77 3PZ -0.00470 -0.03318 0.02192 0.08833 0.18376 78 4XX 0.24559 0.05899 -0.61204 -1.23973 -1.20287 79 4YY -0.21708 0.00291 0.48661 -1.09453 -1.30156 80 4ZZ 0.01990 0.10201 0.08150 -1.26937 -1.54906 81 4XY 0.86038 0.69708 -0.39083 -0.12698 0.13580 82 4XZ 0.20004 0.01722 -0.14456 0.00326 0.00484 83 4YZ -0.02852 -0.00260 0.07458 0.04518 0.04277 81 82 83 V V V Eigenvalues -- 4.14597 4.29394 4.33730 1 1 C 1S -0.31723 -0.04724 0.33209 2 2S 2.06903 0.45084 -1.96088 3 2PX 0.13548 0.02793 -0.15464 4 2PY -0.13856 -0.04834 -0.29136 5 2PZ 0.00258 0.00321 -0.01761 6 3S 0.41165 0.22389 -1.80549 7 3PX 0.13942 0.10727 -0.08773 8 3PY -0.05862 0.20422 0.38927 9 3PZ 0.03310 -0.01252 -0.00832 10 4XX -1.34214 -0.29572 1.44366 11 4YY -1.18790 -0.22567 1.67823 12 4ZZ -1.18053 -0.19358 1.19447 13 4XY -0.00519 0.00651 -0.07165 14 4XZ -0.02109 0.00314 0.02999 15 4YZ -0.00996 0.00645 -0.00988 16 2 O 1S -0.13345 0.08035 -0.05858 17 2S -0.21213 -0.05058 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0.00017 2.07553 70 2S -0.00106 -0.00005 -0.00253 -0.04170 0.50669 71 2PX -0.00200 -0.00014 -0.00349 0.00000 0.00000 72 2PY -0.00111 -0.00001 -0.00018 0.00000 0.00000 73 2PZ -0.00176 0.00000 -0.00007 0.00000 0.00000 74 3S -0.00490 -0.00257 -0.01412 -0.04052 0.44882 75 3PX -0.00509 -0.00231 -0.00925 0.00000 0.00000 76 3PY -0.00319 -0.00017 -0.00052 0.00000 0.00000 77 3PZ -0.00751 -0.00007 -0.00033 0.00000 0.00000 78 4XX 0.00058 0.00011 0.00036 -0.00060 0.00164 79 4YY -0.00024 0.00000 0.00015 -0.00043 -0.00421 80 4ZZ 0.00003 0.00000 0.00012 -0.00038 -0.00580 81 4XY -0.00002 0.00002 0.00007 0.00000 0.00000 82 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66469 73 2PZ 0.00000 0.00000 0.82412 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14730 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 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 1.99165 2 2S 0.70770 3 2PX 0.62554 4 2PY 0.77078 5 2PZ 0.64301 6 3S 0.44913 7 3PX 0.11666 8 3PY 0.16226 9 3PZ 0.43843 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02046 14 4XZ 0.00897 15 4YZ 0.00899 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81758 19 2PY 0.96242 20 2PZ 1.13056 21 3S 1.00045 22 3PX 0.40386 23 3PY 0.56008 24 3PZ 0.68731 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01076 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99194 32 2S 0.71049 33 2PX 0.67257 34 2PY 0.53054 35 2PZ 0.78001 36 3S 0.45822 37 3PX 0.18289 38 3PY 0.09873 39 3PZ 0.29803 40 4XX 0.00608 41 4YY 0.00369 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62545 49 2PY 0.77085 50 2PZ 0.64302 51 3S 0.44914 52 3PX 0.11664 53 3PY 0.16229 54 3PZ 0.43843 55 4XX 0.01375 56 4YY 0.00875 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 H 1S 0.52713 62 2S 0.30800 63 6 H 1S 0.53982 64 2S 0.32559 65 7 H 1S 0.53975 66 2S 0.30150 67 8 H 1S 0.52714 68 2S 0.30800 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96237 73 2PZ 1.13058 74 3S 1.00045 75 3PX 0.40392 76 3PY 0.56001 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01417 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 4.824573 0.249825 -0.060687 0.629357 0.372558 0.007482 2 O 0.249825 8.165798 0.264423 -0.046105 -0.034821 -0.054120 3 C -0.060687 0.264423 4.655046 -0.060690 0.006378 0.352129 4 C 0.629357 -0.046105 -0.060690 4.824583 -0.041795 0.007497 5 H 0.372558 -0.034821 0.006378 -0.041795 0.529465 -0.000052 6 H 0.007482 -0.054120 0.352129 0.007497 -0.000052 0.673714 7 H 0.004579 -0.032267 0.370649 0.004574 -0.000197 -0.067040 8 H -0.041796 0.002674 0.006378 0.372551 0.000924 -0.000051 9 O -0.046093 -0.042702 0.264430 0.249825 0.002674 -0.054146 7 8 9 1 C 0.004579 -0.041796 -0.046093 2 O -0.032267 0.002674 -0.042702 3 C 0.370649 0.006378 0.264430 4 C 0.004574 0.372551 0.249825 5 H -0.000197 0.000924 0.002674 6 H -0.067040 -0.000051 -0.054146 7 H 0.593418 -0.000198 -0.032265 8 H -0.000198 0.529475 -0.034822 9 O -0.032265 -0.034822 8.165805 Mulliken charges: 1 1 C 0.060200 2 O -0.472704 3 C 0.201944 4 C 0.060203 5 H 0.164866 6 H 0.134587 7 H 0.158747 8 H 0.164864 9 O -0.472706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225066 2 O -0.472704 3 C 0.495277 4 C 0.225067 9 O -0.472706 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5950 Y= -0.0002 Z= 0.3875 Tot= 0.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8543 ZZ= -29.5571 XY= -0.0018 XZ= 0.1002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0343 ZZ= -1.7372 XY= -0.0018 XZ= 0.1002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1014 YYY= -0.0048 ZZZ= -0.8349 XYY= 6.3080 XXY= 0.0039 XXZ= -0.3977 XZZ= -3.2713 YZZ= 0.0007 YYZ= 0.3638 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6655 YYYY= -155.0283 ZZZZ= -35.1742 XXXY= 0.0050 XXXZ= 3.0408 YYYX= -0.0052 YYYZ= -0.0012 ZZZX= -0.1106 ZZZY= -0.0005 XXYY= -46.7601 XXZZ= -36.6573 YYZZ= -32.2947 XXYZ= -0.0025 YYXZ= 0.0872 ZZXY= 0.0006 N-N= 1.776645647592D+02 E-N=-9.803349559238D+02 KE= 2.647884467147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176755 29.026895 2 O -19.176750 29.027136 3 O -10.292820 15.888545 4 O -10.235180 15.873851 5 O -10.234279 15.887498 6 O -1.109323 2.289658 7 O -1.013636 2.786246 8 O -0.769493 1.767403 9 O -0.650065 1.926350 10 O -0.613125 1.765127 11 O -0.539382 1.341746 12 O -0.505171 1.277457 13 O -0.452063 1.631106 14 O -0.441423 1.749724 15 O -0.388736 2.034751 16 O -0.367125 2.411983 17 O -0.352460 1.370542 18 O -0.337683 2.362331 19 O -0.195941 1.975876 20 V 0.037949 1.654295 21 V 0.115627 1.810952 22 V 0.119246 1.063572 23 V 0.130546 1.304511 24 V 0.141138 1.849393 25 V 0.166517 1.457381 26 V 0.166798 1.208824 27 V 0.194739 2.514537 28 V 0.324175 1.770334 29 V 0.391489 2.410000 30 V 0.482831 1.804227 31 V 0.518156 2.099157 32 V 0.533214 2.401235 33 V 0.545189 2.660717 34 V 0.580447 1.855853 35 V 0.604311 2.567875 36 V 0.622943 2.167981 37 V 0.668665 2.012193 38 V 0.729497 2.130134 39 V 0.809674 2.682970 40 V 0.827867 2.796699 41 V 0.832542 2.634081 42 V 0.868398 2.432607 43 V 0.898927 2.691916 44 V 0.960096 3.301960 45 V 1.007018 2.497555 46 V 1.034393 2.498581 47 V 1.057479 3.079529 48 V 1.059571 2.787589 49 V 1.153660 2.738134 50 V 1.213429 2.662342 51 V 1.287119 3.091095 52 V 1.393904 2.491818 53 V 1.441278 2.704981 54 V 1.454371 2.736863 55 V 1.518216 2.852348 56 V 1.571321 2.712097 57 V 1.685335 2.815770 58 V 1.716466 2.747232 59 V 1.861140 3.318960 60 V 1.911398 3.618444 61 V 1.937090 3.620854 62 V 1.979478 3.840742 63 V 1.993190 3.554133 64 V 2.064080 3.605274 65 V 2.142453 3.557285 66 V 2.187305 3.889412 67 V 2.242743 3.531702 68 V 2.267472 3.591259 69 V 2.377971 3.637089 70 V 2.420499 3.728394 71 V 2.522634 3.775886 72 V 2.551289 4.350405 73 V 2.689579 4.423518 74 V 2.715858 4.283989 75 V 2.728605 4.876930 76 V 2.868638 4.609037 77 V 2.904508 4.699909 78 V 3.102622 4.777142 79 V 3.911370 10.626630 80 V 4.029175 11.035080 81 V 4.145971 10.298758 82 V 4.293944 10.139475 83 V 4.337299 10.004430 Total kinetic energy from orbitals= 2.647884467147D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C3H4O2|XLT15|06-Fe b-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.961171 9615,0.6668631427,0.0357357355|O,0.3243248466,1.1400095796,0.268445451 4|C,1.1560863875,-0.0038541991,0.0712916459|C,-0.9631351037,-0.6616135 275,-0.029299407|H,-1.7492983096,1.4010218569,-0.0174594993|H,1.616143 0716,0.0445055279,-0.9310522478|H,1.9218646928,-0.0431307874,0.8507297 493|H,-1.7533392119,-1.3847331123,-0.154292667|O,0.3209883781,-1.15902 6501,0.1557307089||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791| RMSD=3.516e-009|RMSF=2.437e-005|Dipole=-0.2242806,0.0084745,-0.1663484 |Quadrupole=3.5199469,-2.2535111,-1.2664358,-0.0267767,0.3703818,-0.04 86999|PG=C01 [X(C3H4O2)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:19:04 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9611719615,0.6668631427,0.0357357355 O,0,0.3243248466,1.1400095796,0.2684454514 C,0,1.1560863875,-0.0038541991,0.0712916459 C,0,-0.9631351037,-0.6616135275,-0.029299407 H,0,-1.7492983096,1.4010218569,-0.0174594993 H,0,1.6161430716,0.0445055279,-0.9310522478 H,0,1.9218646928,-0.0431307874,0.8507297493 H,0,-1.7533392119,-1.3847331123,-0.154292667 O,0,0.3209883781,-1.159026501,0.1557307089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3301 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.428 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.1039 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4279 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3895 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4677 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9099 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.5688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.0637 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.4515 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.7736 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.4105 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.9137 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4423 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.7788 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.5703 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.468 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 116.9097 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 104.0644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 11.3735 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -170.9521 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 177.2172 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -0.0076 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.0334 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -177.1914 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 100.5514 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -137.4935 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -18.1798 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) 18.1753 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -100.5618 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 137.4857 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) -11.3622 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) 170.9295 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961172 0.666863 0.035736 2 8 0 0.324325 1.140010 0.268445 3 6 0 1.156086 -0.003854 0.071292 4 6 0 -0.963135 -0.661614 -0.029299 5 1 0 -1.749298 1.401022 -0.017459 6 1 0 1.616143 0.044506 -0.931052 7 1 0 1.921865 -0.043131 0.850730 8 1 0 -1.753339 -1.384733 -0.154293 9 8 0 0.320988 -1.159027 0.155731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389433 0.000000 3 C 2.221240 1.427978 0.000000 4 C 1.330069 2.234290 2.221231 0.000000 5 H 1.078407 2.109451 3.228438 2.207410 0.000000 6 H 2.822155 2.075504 1.103940 2.822134 3.741789 7 H 3.078994 2.071475 1.093381 3.078993 4.039402 8 H 2.207416 3.296926 3.228385 1.078401 2.789116 9 O 2.234325 2.301800 1.427915 1.389471 3.296958 6 7 8 9 6 H 0.000000 7 H 1.809943 0.000000 8 H 3.741589 4.039442 0.000000 9 O 2.075334 2.071485 2.109477 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981613 0.664794 0.031593 2 8 0 -0.313494 1.150985 -0.098172 3 6 0 -1.136983 0.000270 0.093768 4 6 0 0.981280 -0.665275 0.031488 5 1 0 1.774984 1.394108 0.071924 6 1 0 -1.534388 0.000258 1.123697 7 1 0 -1.949356 0.000543 -0.638033 8 1 0 1.774237 -1.395008 0.072165 9 8 0 -0.314122 -1.150815 -0.098184 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9516495 8.5611013 4.5431761 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854979475346 1.256279307664 0.059702039623 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.854979475346 1.256279307664 0.059702039623 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.854979475346 1.256279307664 0.059702039623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854979475346 1.256279307664 0.059702039623 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.592418716165 2.175046632209 -0.185518245169 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -0.592418716165 2.175046632209 -0.185518245169 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -0.592418716165 2.175046632209 -0.185518245169 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.592418716165 2.175046632209 -0.185518245169 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.148587153527 0.000509436883 0.177196433098 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.148587153527 0.000509436883 0.177196433098 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.148587153527 0.000509436883 0.177196433098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.148587153527 0.000509436883 0.177196433098 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.854349596501 -1.257186854460 0.059503817696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.854349596501 -1.257186854460 0.059503817696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.854349596501 -1.257186854460 0.059503817696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.854349596501 -1.257186854460 0.059503817696 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.354232845196 2.634482090842 0.135917271969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.354232845196 2.634482090842 0.135917271969 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.899573202578 0.000487806770 2.123480046663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.899573202578 0.000487806770 2.123480046663 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.683748758175 0.001026184330 -1.205708215654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.683748758175 0.001026184330 -1.205708215654 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.352822285993 -2.636183883503 0.136372185286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.352822285993 -2.636183883503 0.136372185286 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.593604368879 -2.174724574578 -0.185541133677 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 -0.593604368879 -2.174724574578 -0.185541133677 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 -0.593604368879 -2.174724574578 -0.185541133677 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.593604368879 -2.174724574578 -0.185541133677 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 177.6645647592 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479132 A.U. after 1 cycles NFock= 1 Conv=0.23D-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= 5.20D-07 1.62D-04. 16 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= 3.75D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.40D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 155 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 -- -19.17675 -19.17675 -10.29282 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10932 -1.01364 -0.76949 -0.65006 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45206 -0.44142 -0.38874 Alpha occ. eigenvalues -- -0.36712 -0.35246 -0.33768 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11925 0.13055 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16680 0.19474 0.32417 0.39149 Alpha virt. eigenvalues -- 0.48283 0.51816 0.53321 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82787 0.83254 0.86840 0.89893 0.96010 Alpha virt. eigenvalues -- 1.00702 1.03439 1.05748 1.05957 1.15366 Alpha virt. eigenvalues -- 1.21343 1.28712 1.39390 1.44128 1.45437 Alpha virt. eigenvalues -- 1.51822 1.57132 1.68534 1.71647 1.86114 Alpha virt. eigenvalues -- 1.91140 1.93709 1.97948 1.99319 2.06408 Alpha virt. eigenvalues -- 2.14245 2.18730 2.24274 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42050 2.52263 2.55129 2.68958 2.71586 Alpha virt. eigenvalues -- 2.72860 2.86864 2.90451 3.10262 3.91137 Alpha virt. eigenvalues -- 4.02918 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17675 -19.17675 -10.29282 -10.23518 -10.23428 1 1 C 1S 0.00001 -0.00001 -0.00010 0.70208 -0.70188 2 2S 0.00022 0.00018 -0.00034 0.03428 -0.03495 3 2PX -0.00033 -0.00013 -0.00006 -0.00078 0.00077 4 2PY 0.00010 0.00011 0.00015 0.00042 0.00010 5 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 6 3S -0.00197 -0.00074 0.00055 -0.00469 0.01147 7 3PX 0.00167 0.00005 -0.00114 0.00018 0.00014 8 3PY -0.00026 -0.00046 -0.00080 -0.00011 -0.00280 9 3PZ 0.00017 0.00006 0.00001 -0.00005 -0.00001 10 4XX 0.00013 0.00002 0.00018 -0.00652 0.00617 11 4YY 0.00013 -0.00006 -0.00001 -0.00659 0.00628 12 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00679 13 4XY -0.00006 -0.00009 0.00002 -0.00002 -0.00004 14 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 15 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 16 2 O 1S 0.84299 0.52429 -0.00007 0.00004 0.00005 17 2S 0.02186 0.01369 0.00000 0.00043 -0.00011 18 2PX 0.00026 0.00014 0.00010 -0.00003 0.00003 19 2PY -0.00077 -0.00045 -0.00001 -0.00007 -0.00003 20 2PZ 0.00014 0.00010 -0.00001 0.00004 0.00001 21 3S 0.01113 0.00653 0.00124 -0.00178 -0.00048 22 3PX 0.00028 0.00004 -0.00058 -0.00030 0.00073 23 3PY -0.00031 -0.00026 0.00046 0.00099 -0.00019 24 3PZ 0.00010 -0.00001 0.00001 -0.00034 0.00005 25 4XX -0.00696 -0.00431 -0.00023 -0.00019 0.00051 26 4YY -0.00697 -0.00437 -0.00054 0.00014 0.00013 27 4ZZ -0.00692 -0.00425 0.00010 0.00040 -0.00019 28 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 29 4XZ -0.00001 0.00002 0.00002 -0.00005 0.00009 30 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 31 3 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 32 2S 0.00008 0.00036 0.04864 -0.00046 0.00000 33 2PX 0.00006 0.00026 0.00103 0.00016 0.00000 34 2PY 0.00041 -0.00010 0.00000 0.00000 0.00001 35 2PZ -0.00002 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00064 -0.00273 -0.01356 0.00268 0.00000 37 3PX -0.00017 -0.00074 -0.00058 0.00191 0.00000 38 3PY -0.00116 0.00027 0.00000 0.00000 0.00029 39 3PZ 0.00008 0.00035 -0.00044 0.00030 0.00000 40 4XX 0.00004 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00009 0.00037 -0.00873 0.00005 0.00000 42 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 43 4XY 0.00019 -0.00004 0.00000 0.00000 -0.00007 44 4XZ -0.00001 -0.00004 0.00000 -0.00008 0.00000 45 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00010 0.70155 0.70241 47 2S -0.00011 0.00026 -0.00034 0.03425 0.03498 48 2PX 0.00024 -0.00026 -0.00006 -0.00078 -0.00077 49 2PY 0.00004 -0.00015 -0.00015 -0.00042 0.00010 50 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 51 3S 0.00144 -0.00154 0.00055 -0.00468 -0.01147 52 3PX -0.00148 0.00078 -0.00114 0.00018 -0.00014 53 3PY -0.00003 0.00053 0.00080 0.00012 -0.00280 54 3PZ -0.00013 0.00012 0.00001 -0.00005 0.00001 55 4XX -0.00010 0.00007 0.00018 -0.00652 -0.00617 56 4YY -0.00014 0.00001 -0.00001 -0.00659 -0.00628 57 4ZZ -0.00004 -0.00001 -0.00012 -0.00696 -0.00680 58 4XY -0.00001 0.00011 -0.00002 0.00002 -0.00004 59 4XZ -0.00001 0.00000 -0.00001 0.00005 0.00006 60 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 61 5 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 62 2S -0.00024 0.00017 0.00066 0.00115 -0.00120 63 6 H 1S 0.00003 0.00013 -0.00007 -0.00024 0.00000 64 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 65 7 H 1S 0.00004 0.00017 -0.00019 -0.00001 0.00000 66 2S 0.00003 0.00013 0.00236 0.00035 0.00000 67 8 H 1S 0.00004 0.00011 0.00008 -0.00043 -0.00031 68 2S 0.00029 0.00005 0.00066 0.00115 0.00120 69 9 O 1S -0.52427 0.84300 -0.00007 0.00004 -0.00005 70 2S -0.01355 0.02195 0.00000 0.00043 0.00011 71 2PX -0.00017 0.00024 0.00010 -0.00003 -0.00003 72 2PY -0.00049 0.00074 0.00001 0.00007 -0.00003 73 2PZ -0.00008 0.00015 -0.00001 0.00004 -0.00001 74 3S -0.00710 0.01078 0.00124 -0.00178 0.00048 75 3PX -0.00023 0.00016 -0.00058 -0.00030 -0.00073 76 3PY -0.00016 0.00037 -0.00046 -0.00099 -0.00019 77 3PZ -0.00009 0.00003 0.00001 -0.00034 -0.00005 78 4XX 0.00433 -0.00694 -0.00023 -0.00019 -0.00051 79 4YY 0.00432 -0.00700 -0.00054 0.00014 -0.00013 80 4ZZ 0.00433 -0.00687 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 -- -1.10932 -1.01364 -0.76949 -0.65006 -0.61313 1 1 C 1S -0.05891 -0.04450 -0.13165 -0.06783 -0.09895 2 2S 0.10884 0.08522 0.26497 0.13718 0.20542 3 2PX -0.07563 -0.07490 0.00341 0.11504 0.00288 4 2PY -0.00968 0.04794 -0.08116 -0.16437 0.14877 5 2PZ -0.00607 -0.00654 -0.00352 0.01955 -0.00553 6 3S 0.03816 -0.01287 0.17512 0.10886 0.17889 7 3PX 0.00535 0.03691 0.01208 0.03220 0.02019 8 3PY 0.00230 0.02734 -0.00855 -0.02791 0.03955 9 3PZ 0.00109 0.00275 0.00092 0.00667 0.00049 10 4XX 0.01170 0.01443 -0.00542 -0.01368 0.00550 11 4YY -0.00128 -0.00833 0.00771 0.00667 -0.00349 12 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 13 4XY -0.00253 -0.00746 0.00279 0.01216 0.00198 14 4XZ 0.00172 0.00202 0.00111 -0.00267 0.00224 15 4YZ -0.00059 -0.00085 -0.00018 0.00065 -0.00082 16 2 O 1S -0.13023 -0.15217 0.02057 0.07081 0.02780 17 2S 0.28295 0.33478 -0.04957 -0.16678 -0.06555 18 2PX 0.02426 0.03383 0.15633 -0.11051 0.25312 19 2PY -0.08772 -0.06200 0.03176 -0.08967 0.05707 20 2PZ 0.01462 0.01590 -0.00375 0.01784 -0.00516 21 3S 0.28213 0.35685 -0.05035 -0.21264 -0.08218 22 3PX 0.00835 0.02415 0.07409 -0.04205 0.12092 23 3PY -0.05240 -0.03823 0.01261 -0.05057 0.02367 24 3PZ 0.00753 0.00900 -0.00103 0.00865 -0.00153 25 4XX 0.00331 0.00485 0.00583 -0.00031 0.00922 26 4YY 0.00783 -0.00003 -0.00573 0.01011 -0.00422 27 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 28 4XY 0.00045 -0.00172 -0.01558 0.00324 -0.01034 29 4XZ 0.00036 0.00078 0.00264 -0.00075 0.00300 30 4YZ -0.00308 -0.00234 0.00086 -0.00283 0.00084 31 3 C 1S -0.08252 0.00001 0.11308 -0.12825 0.00000 32 2S 0.15889 -0.00002 -0.23776 0.26938 -0.00001 33 2PX 0.08473 0.00003 0.01019 -0.08641 -0.00006 34 2PY -0.00003 0.12693 0.00000 0.00002 -0.21808 35 2PZ -0.01567 0.00000 0.01362 0.02184 0.00001 36 3S 0.02884 -0.00001 -0.16661 0.25461 -0.00001 37 3PX -0.01161 0.00000 0.01385 -0.03060 -0.00001 38 3PY 0.00000 0.00553 0.00000 0.00001 -0.05634 39 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 40 4XX 0.00705 0.00001 0.00797 -0.00235 -0.00001 41 4YY 0.00720 -0.00001 -0.00380 -0.01342 0.00001 42 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 43 4XY 0.00000 0.02447 0.00000 0.00000 -0.01823 44 4XZ -0.00282 0.00000 -0.00048 0.00379 0.00000 45 4YZ 0.00000 -0.00515 0.00000 0.00000 0.00690 46 4 C 1S -0.05890 0.04448 -0.13166 -0.06783 0.09895 47 2S 0.10883 -0.08519 0.26499 0.13718 -0.20541 48 2PX -0.07563 0.07491 0.00344 0.11512 -0.00279 49 2PY 0.00972 0.04790 0.08115 0.16431 0.14875 50 2PZ -0.00606 0.00653 -0.00349 0.01957 0.00549 51 3S 0.03815 0.01288 0.17512 0.10885 -0.17889 52 3PX 0.00535 -0.03689 0.01209 0.03222 -0.02016 53 3PY -0.00230 0.02736 0.00853 0.02789 0.03956 54 3PZ 0.00109 -0.00275 0.00093 0.00668 -0.00050 55 4XX 0.01170 -0.01444 -0.00542 -0.01369 -0.00550 56 4YY -0.00128 0.00834 0.00771 0.00668 0.00349 57 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 58 4XY 0.00252 -0.00745 -0.00278 -0.01214 0.00199 59 4XZ 0.00171 -0.00202 0.00112 -0.00266 -0.00224 60 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 61 5 H 1S 0.01197 0.01359 0.07130 0.04542 0.12901 62 2S -0.00528 -0.01473 0.01202 0.01171 0.05317 63 6 H 1S 0.02495 -0.00001 -0.06698 0.11631 0.00001 64 2S -0.00167 0.00000 -0.01241 0.03108 0.00000 65 7 H 1S 0.02422 0.00000 -0.07768 0.11916 -0.00001 66 2S 0.00245 0.00000 -0.01670 0.03986 -0.00001 67 8 H 1S 0.01197 -0.01359 0.07130 0.04541 -0.12900 68 2S -0.00529 0.01473 0.01202 0.01171 -0.05317 69 9 O 1S -0.13024 0.15216 0.02055 0.07081 -0.02780 70 2S 0.28296 -0.33477 -0.04954 -0.16680 0.06555 71 2PX 0.02429 -0.03384 0.15633 -0.11047 -0.25308 72 2PY 0.08772 -0.06198 -0.03185 0.08973 0.05718 73 2PZ 0.01462 -0.01590 -0.00376 0.01785 0.00518 74 3S 0.28214 -0.35683 -0.05030 -0.21266 0.08216 75 3PX 0.00838 -0.02416 0.07409 -0.04203 -0.12090 76 3PY 0.05240 -0.03822 -0.01265 0.05059 0.02372 77 3PZ 0.00753 -0.00900 -0.00103 0.00866 0.00153 78 4XX 0.00331 -0.00485 0.00585 -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 0.01557 -0.00323 -0.01033 82 4XZ 0.00036 -0.00078 0.00264 -0.00074 -0.00300 83 4YZ 0.00308 -0.00234 -0.00086 0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45206 -0.44142 -0.38874 1 1 C 1S 0.01229 0.00418 -0.04030 0.00776 0.01417 2 2S -0.02483 -0.00819 0.08124 -0.02134 -0.03045 3 2PX -0.16332 -0.04960 0.24125 0.21597 -0.00840 4 2PY -0.22254 0.05594 0.07563 -0.01866 0.31487 5 2PZ -0.00262 0.09568 0.02992 0.06306 -0.02056 6 3S -0.05682 -0.00464 0.12747 -0.02073 -0.05036 7 3PX -0.04473 -0.01747 0.06861 0.07648 -0.01201 8 3PY -0.06615 0.01498 0.00344 -0.00900 0.07162 9 3PZ 0.00055 0.04522 0.01252 0.02779 -0.01042 10 4XX 0.00071 0.00463 -0.00663 -0.00164 0.02055 11 4YY -0.00332 -0.00114 0.00507 0.00219 -0.00869 12 4ZZ 0.00007 -0.00140 -0.00135 0.00253 -0.00128 13 4XY 0.00464 -0.00249 0.02948 0.00816 0.01074 14 4XZ -0.00072 -0.00903 -0.00320 -0.00413 0.00240 15 4YZ 0.00020 -0.00243 0.00325 -0.00036 0.00127 16 2 O 1S 0.03121 0.00689 0.01717 -0.02551 0.04737 17 2S -0.07136 -0.01198 -0.03805 0.05655 -0.09382 18 2PX 0.00963 0.06519 -0.25779 -0.27525 0.11609 19 2PY -0.20379 0.02943 -0.03223 -0.03323 -0.26755 20 2PZ 0.01502 0.22662 0.03565 0.05316 -0.00219 21 3S -0.10312 -0.03687 -0.08376 0.11263 -0.22088 22 3PX 0.01275 0.03142 -0.13214 -0.14916 0.07860 23 3PY -0.11916 0.02141 -0.00915 -0.01323 -0.16499 24 3PZ 0.00684 0.13119 0.01968 0.03430 -0.00425 25 4XX -0.01154 0.00067 0.00279 -0.01064 0.00119 26 4YY 0.01790 -0.00287 0.00193 0.00277 0.01972 27 4ZZ -0.00382 0.00646 0.00214 -0.00013 0.00085 28 4XY -0.01117 -0.00180 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0.24027 -0.02514 0.16040 68 2S -0.19437 0.00779 -0.11846 -0.00863 -0.27175 69 9 O 1S -0.00182 -0.02014 0.01517 0.01249 0.02610 70 2S 0.50707 0.22538 0.26899 0.23748 -0.04713 71 2PX 0.18449 -0.22174 -0.18462 -0.18634 0.02344 72 2PY 0.13607 0.20175 0.07871 0.06458 -0.10903 73 2PZ 0.11010 0.04140 -0.10208 0.09220 0.00973 74 3S -0.97171 -0.10280 -0.76312 -0.63400 -0.36162 75 3PX -0.07332 0.30563 0.23204 0.29990 0.19383 76 3PY -0.32755 -0.16585 -0.29012 -0.26414 -0.09621 77 3PZ -0.27802 -0.06087 0.31461 -0.29157 -0.11425 78 4XX -0.10260 -0.10923 -0.08681 0.03198 0.01283 79 4YY 0.20089 -0.00757 0.03563 0.08651 0.03385 80 4ZZ 0.13779 0.16294 0.20694 -0.02526 0.02960 81 4XY 0.00433 0.30861 0.20414 0.08732 0.06863 82 4XZ 0.07189 0.06216 -0.06517 0.12155 -0.32109 83 4YZ -0.17963 -0.08181 0.27573 -0.21992 0.02715 66 67 68 69 70 V V V V V Eigenvalues -- 2.18730 2.24274 2.26747 2.37797 2.42050 1 1 C 1S 0.03425 0.02782 0.03120 -0.00917 0.01605 2 2S 0.50186 0.26250 0.20920 -0.07088 0.04541 3 2PX 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0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00025 0.00063 0.00001 0.00003 67 8 H 1S -0.00234 0.03784 0.05124 0.04717 0.00013 68 2S -0.00171 0.02053 0.02787 0.02796 0.00011 69 9 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 70 2S -0.00002 0.00081 0.01312 0.00198 0.00016 71 2PX -0.00036 0.01712 0.05161 0.01116 0.00059 72 2PY -0.00005 0.00255 0.00964 -0.00072 0.00021 73 2PZ 0.00000 0.00024 0.00087 0.00011 0.00252 74 3S 0.00001 -0.00481 0.01650 -0.00329 0.00086 75 3PX -0.00366 0.03262 0.04217 0.01282 0.00041 76 3PY -0.00085 0.00750 0.01437 -0.00433 0.00045 77 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 78 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 79 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 80 4ZZ 0.00000 -0.00037 -0.00045 0.00014 0.00002 81 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 82 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 51 52 53 54 55 51 3S 0.22596 52 3PX 0.00000 0.03686 53 3PY 0.00000 0.00000 0.03360 54 3PZ 0.00000 0.00000 0.00000 0.17721 55 4XX -0.00183 0.00000 0.00000 0.00000 0.00269 56 4YY 0.00167 0.00000 0.00000 0.00000 -0.00039 57 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 62 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 63 6 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 64 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 65 7 H 1S 0.00017 0.00031 -0.00005 0.00003 0.00000 66 2S 0.00137 0.00167 -0.00017 0.00037 -0.00001 67 8 H 1S 0.04957 0.02321 0.01570 0.00005 0.00066 68 2S 0.03790 0.01630 0.01414 0.00009 0.00083 69 9 O 1S 0.00112 0.00061 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00902 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00679 0.00297 0.00003 0.00379 72 2PY 0.00245 -0.00127 0.00449 0.00008 0.00269 73 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 74 3S -0.05035 -0.01783 0.00485 0.00096 0.00305 75 3PX 0.01684 0.00436 0.00370 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01161 0.00027 0.00332 77 3PZ 0.00042 0.00031 0.00009 -0.00694 0.00026 78 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 80 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 81 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 82 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 56 57 58 59 60 56 4YY 0.00112 57 4ZZ 0.00007 0.00120 58 4XY 0.00000 0.00000 0.00271 59 4XZ 0.00000 0.00000 0.00000 0.00124 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 61 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 62 2S -0.00035 0.00005 0.00019 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 67 8 H 1S 0.00046 -0.00071 0.00481 0.00001 0.00001 68 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 71 2PX -0.00073 -0.00046 0.00275 0.00021 0.00005 72 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 73 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 74 3S -0.00034 -0.00043 0.00202 0.00008 0.00002 75 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 76 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 77 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 78 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 61 62 63 64 65 61 5 H 1S 0.21353 62 2S 0.09843 0.11908 63 6 H 1S 0.00000 0.00000 0.22358 64 2S 0.00000 -0.00005 0.12287 0.20439 65 7 H 1S 0.00000 0.00000 -0.00069 -0.01207 0.22295 66 2S 0.00000 -0.00019 -0.01114 -0.04314 0.11010 67 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 68 2S 0.00002 0.00089 0.00000 -0.00004 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 70 2S 0.00000 0.00003 -0.00004 -0.00033 -0.00005 71 2PX 0.00000 0.00011 -0.00006 -0.00116 -0.00011 72 2PY 0.00000 0.00015 -0.00003 -0.00103 -0.00004 73 2PZ 0.00000 0.00000 -0.00020 -0.00634 -0.00006 74 3S 0.00001 0.00003 -0.00156 -0.00155 -0.00200 75 3PX 0.00003 0.00093 -0.00137 -0.00404 -0.00198 76 3PY 0.00003 0.00135 -0.00061 -0.00346 -0.00049 77 3PZ 0.00000 -0.00001 -0.00519 -0.02721 -0.00158 78 4XX 0.00000 -0.00001 0.00001 0.00008 0.00009 79 4YY 0.00000 0.00003 0.00000 -0.00024 0.00000 80 4ZZ 0.00000 0.00000 0.00001 0.00007 0.00000 81 4XY 0.00000 0.00000 0.00001 -0.00003 0.00003 82 4XZ 0.00000 0.00000 0.00006 0.00018 0.00003 83 4YZ 0.00000 0.00000 0.00001 -0.00013 0.00001 66 67 68 69 70 66 2S 0.15028 67 8 H 1S 0.00000 0.21353 68 2S -0.00019 0.09843 0.11909 69 9 O 1S 0.00007 0.00000 0.00017 2.07553 70 2S -0.00106 -0.00005 -0.00253 -0.04170 0.50669 71 2PX -0.00200 -0.00014 -0.00349 0.00000 0.00000 72 2PY -0.00111 -0.00001 -0.00018 0.00000 0.00000 73 2PZ -0.00176 0.00000 -0.00007 0.00000 0.00000 74 3S -0.00490 -0.00257 -0.01412 -0.04052 0.44882 75 3PX -0.00509 -0.00231 -0.00925 0.00000 0.00000 76 3PY -0.00319 -0.00017 -0.00052 0.00000 0.00000 77 3PZ -0.00751 -0.00007 -0.00033 0.00000 0.00000 78 4XX 0.00058 0.00011 0.00036 -0.00060 0.00164 79 4YY -0.00024 0.00000 0.00015 -0.00043 -0.00421 80 4ZZ 0.00003 0.00000 0.00012 -0.00038 -0.00580 81 4XY -0.00002 0.00002 0.00007 0.00000 0.00000 82 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53915 72 2PY 0.00000 0.66469 73 2PZ 0.00000 0.00000 0.82412 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14730 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29538 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 1.99165 2 2S 0.70770 3 2PX 0.62554 4 2PY 0.77078 5 2PZ 0.64301 6 3S 0.44913 7 3PX 0.11666 8 3PY 0.16226 9 3PZ 0.43843 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02046 14 4XZ 0.00897 15 4YZ 0.00899 16 2 O 1S 1.99238 17 2S 0.90235 18 2PX 0.81758 19 2PY 0.96242 20 2PZ 1.13056 21 3S 1.00045 22 3PX 0.40386 23 3PY 0.56008 24 3PZ 0.68731 25 4XX 0.01030 26 4YY -0.00009 27 4ZZ -0.01417 28 4XY 0.01076 29 4XZ 0.00485 30 4YZ 0.00407 31 3 C 1S 1.99194 32 2S 0.71049 33 2PX 0.67257 34 2PY 0.53054 35 2PZ 0.78001 36 3S 0.45822 37 3PX 0.18289 38 3PY 0.09873 39 3PZ 0.29803 40 4XX 0.00608 41 4YY 0.00369 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 C 1S 1.99165 47 2S 0.70770 48 2PX 0.62545 49 2PY 0.77085 50 2PZ 0.64302 51 3S 0.44914 52 3PX 0.11664 53 3PY 0.16229 54 3PZ 0.43843 55 4XX 0.01375 56 4YY 0.00875 57 4ZZ -0.02627 58 4XY 0.02045 59 4XZ 0.00897 60 4YZ 0.00898 61 5 H 1S 0.52713 62 2S 0.30800 63 6 H 1S 0.53982 64 2S 0.32559 65 7 H 1S 0.53975 66 2S 0.30150 67 8 H 1S 0.52714 68 2S 0.30800 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96237 73 2PZ 1.13058 74 3S 1.00045 75 3PX 0.40392 76 3PY 0.56001 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01417 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 4.824573 0.249825 -0.060687 0.629357 0.372558 0.007482 2 O 0.249825 8.165798 0.264423 -0.046105 -0.034821 -0.054120 3 C -0.060687 0.264423 4.655046 -0.060690 0.006378 0.352129 4 C 0.629357 -0.046105 -0.060690 4.824584 -0.041795 0.007497 5 H 0.372558 -0.034821 0.006378 -0.041795 0.529465 -0.000052 6 H 0.007482 -0.054120 0.352129 0.007497 -0.000052 0.673714 7 H 0.004579 -0.032267 0.370649 0.004574 -0.000197 -0.067040 8 H -0.041796 0.002674 0.006378 0.372551 0.000924 -0.000051 9 O -0.046093 -0.042702 0.264430 0.249825 0.002674 -0.054146 7 8 9 1 C 0.004579 -0.041796 -0.046093 2 O -0.032267 0.002674 -0.042702 3 C 0.370649 0.006378 0.264430 4 C 0.004574 0.372551 0.249825 5 H -0.000197 0.000924 0.002674 6 H -0.067040 -0.000051 -0.054146 7 H 0.593418 -0.000198 -0.032265 8 H -0.000198 0.529475 -0.034822 9 O -0.032265 -0.034822 8.165805 Mulliken charges: 1 1 C 0.060200 2 O -0.472704 3 C 0.201944 4 C 0.060202 5 H 0.164866 6 H 0.134587 7 H 0.158747 8 H 0.164864 9 O -0.472706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225066 2 O -0.472704 3 C 0.495277 4 C 0.225067 9 O -0.472706 APT charges: 1 1 C 0.237572 2 O -0.633410 3 C 0.770090 4 C 0.237559 5 H 0.082475 6 H -0.097194 7 H -0.046147 8 H 0.082476 9 O -0.633420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320047 2 O -0.633410 3 C 0.626749 4 C 0.320035 9 O -0.633420 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5950 Y= -0.0002 Z= 0.3875 Tot= 0.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8543 ZZ= -29.5571 XY= -0.0018 XZ= 0.1002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0343 ZZ= -1.7372 XY= -0.0018 XZ= 0.1002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1014 YYY= -0.0048 ZZZ= -0.8349 XYY= 6.3080 XXY= 0.0039 XXZ= -0.3977 XZZ= -3.2713 YZZ= 0.0007 YYZ= 0.3638 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6655 YYYY= -155.0283 ZZZZ= -35.1742 XXXY= 0.0050 XXXZ= 3.0408 YYYX= -0.0052 YYYZ= -0.0012 ZZZX= -0.1106 ZZZY= -0.0005 XXYY= -46.7601 XXZZ= -36.6573 YYZZ= -32.2947 XXYZ= -0.0025 YYXZ= 0.0872 ZZXY= 0.0006 N-N= 1.776645647592D+02 E-N=-9.803349572121D+02 KE= 2.647884471407D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176755 29.026895 2 O -19.176751 29.027136 3 O -10.292820 15.888545 4 O -10.235180 15.873851 5 O -10.234279 15.887498 6 O -1.109323 2.289658 7 O -1.013636 2.786246 8 O -0.769493 1.767403 9 O -0.650065 1.926350 10 O -0.613126 1.765127 11 O -0.539382 1.341746 12 O -0.505171 1.277457 13 O -0.452063 1.631106 14 O -0.441423 1.749724 15 O -0.388736 2.034751 16 O -0.367125 2.411983 17 O -0.352460 1.370541 18 O -0.337683 2.362331 19 O -0.195942 1.975877 20 V 0.037949 1.654295 21 V 0.115627 1.810952 22 V 0.119246 1.063573 23 V 0.130546 1.304511 24 V 0.141138 1.849392 25 V 0.166517 1.457381 26 V 0.166798 1.208824 27 V 0.194739 2.514537 28 V 0.324175 1.770334 29 V 0.391489 2.410000 30 V 0.482831 1.804227 31 V 0.518156 2.099157 32 V 0.533214 2.401236 33 V 0.545189 2.660717 34 V 0.580447 1.855853 35 V 0.604311 2.567875 36 V 0.622943 2.167981 37 V 0.668665 2.012193 38 V 0.729497 2.130134 39 V 0.809674 2.682970 40 V 0.827867 2.796698 41 V 0.832542 2.634081 42 V 0.868398 2.432607 43 V 0.898927 2.691916 44 V 0.960096 3.301960 45 V 1.007018 2.497555 46 V 1.034393 2.498582 47 V 1.057479 3.079529 48 V 1.059571 2.787589 49 V 1.153660 2.738134 50 V 1.213429 2.662342 51 V 1.287119 3.091095 52 V 1.393904 2.491818 53 V 1.441278 2.704981 54 V 1.454371 2.736863 55 V 1.518216 2.852348 56 V 1.571321 2.712097 57 V 1.685335 2.815770 58 V 1.716466 2.747232 59 V 1.861140 3.318960 60 V 1.911398 3.618444 61 V 1.937089 3.620854 62 V 1.979478 3.840742 63 V 1.993190 3.554133 64 V 2.064080 3.605274 65 V 2.142453 3.557285 66 V 2.187305 3.889412 67 V 2.242743 3.531702 68 V 2.267472 3.591259 69 V 2.377971 3.637089 70 V 2.420499 3.728394 71 V 2.522634 3.775886 72 V 2.551289 4.350405 73 V 2.689579 4.423518 74 V 2.715858 4.283989 75 V 2.728605 4.876930 76 V 2.868638 4.609037 77 V 2.904508 4.699909 78 V 3.102622 4.777142 79 V 3.911370 10.626630 80 V 4.029175 11.035080 81 V 4.145971 10.298758 82 V 4.293944 10.139475 83 V 4.337299 10.004430 Total kinetic energy from orbitals= 2.647884471407D+02 Exact polarizability: 40.131 0.000 37.495 -0.077 0.000 22.090 Approx polarizability: 51.838 0.005 68.273 0.489 0.003 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 --- -4.4204 -0.0012 -0.0011 0.0004 5.1149 7.3789 Low frequencies --- 152.4471 509.6490 715.5905 Diagonal vibrational polarizability: 4.9490872 3.8899130 16.6059871 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 -- 152.4470 509.6490 715.5905 Red. masses -- 2.6202 4.5522 1.4464 Frc consts -- 0.0359 0.6966 0.4364 IR Inten -- 11.3018 0.1348 44.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 -0.01 0.00 0.34 0.02 0.00 0.09 2 8 0.01 0.02 0.18 -0.01 -0.03 -0.18 0.00 -0.09 -0.02 3 6 -0.06 0.00 -0.18 0.00 0.07 0.00 -0.04 0.00 -0.01 4 6 0.02 0.00 -0.10 0.01 0.00 -0.34 0.02 0.00 0.09 5 1 0.03 0.00 -0.21 -0.03 0.01 0.58 0.02 0.05 -0.69 6 1 -0.55 0.00 -0.37 0.00 0.13 0.00 -0.07 0.00 -0.01 7 1 0.25 0.00 -0.54 0.00 -0.03 0.00 -0.04 0.00 -0.01 8 1 0.03 0.00 -0.21 0.03 0.01 -0.58 0.02 -0.05 -0.69 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 -- 724.7927 780.3495 885.4385 Red. masses -- 3.6279 1.2719 8.1810 Frc consts -- 1.1229 0.4563 3.7790 IR Inten -- 13.1337 0.2009 15.9512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.07 0.00 -0.01 -0.11 0.19 0.33 0.00 2 8 0.01 0.26 0.00 -0.01 0.00 -0.01 0.28 -0.18 0.00 3 6 0.13 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 4 6 -0.11 -0.01 0.07 0.00 -0.01 0.11 -0.19 0.33 0.00 5 1 0.13 -0.22 -0.53 -0.06 0.01 0.70 0.20 0.34 0.16 6 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 1 0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.25 0.00 8 1 0.13 0.21 -0.53 0.06 0.01 -0.70 -0.20 0.34 -0.16 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 -- 944.0475 1008.8299 1023.8543 Red. masses -- 3.4638 4.6421 5.4033 Frc consts -- 1.8188 2.7836 3.3372 IR Inten -- 90.8953 15.7156 15.8093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.22 0.00 -0.02 2 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.01 -0.17 0.07 3 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 -0.12 4 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 5 1 -0.33 0.32 -0.10 -0.49 0.16 0.01 -0.32 0.08 0.01 6 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 -0.08 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 -0.05 8 1 0.33 0.32 0.10 0.50 0.16 -0.01 -0.32 -0.08 0.01 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 -- 1121.0441 1167.2245 1205.5135 Red. masses -- 1.7697 1.5620 2.3205 Frc consts -- 1.3104 1.2538 1.9869 IR Inten -- 34.2885 14.4970 171.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.01 0.02 0.03 0.01 -0.11 0.02 -0.01 2 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 0.17 0.02 0.00 3 6 0.04 0.00 -0.09 0.09 0.00 0.16 -0.12 0.00 0.03 4 6 0.11 -0.06 0.01 0.02 -0.03 0.01 -0.11 -0.02 -0.01 5 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 -0.50 0.43 -0.04 6 1 0.32 0.00 0.01 -0.58 0.00 -0.09 -0.05 0.00 0.05 7 1 -0.19 0.00 0.16 0.59 0.00 -0.37 -0.10 0.00 0.02 8 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 -0.50 -0.43 -0.04 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 -- 1220.6102 1315.5496 1466.7105 Red. masses -- 1.0788 1.2804 1.3626 Frc consts -- 0.9470 1.3056 1.7271 IR Inten -- 0.7442 2.4683 8.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.08 0.06 -0.01 -0.06 0.04 -0.01 2 8 0.01 -0.01 0.03 -0.02 -0.04 0.01 0.05 -0.02 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 6 -0.03 0.00 -0.01 0.08 0.06 0.01 0.06 0.04 0.01 5 1 -0.06 0.10 0.00 0.40 -0.46 0.04 0.12 -0.17 0.01 6 1 0.00 0.63 0.00 0.00 0.45 0.00 0.00 -0.71 0.00 7 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 -0.62 0.00 8 1 0.06 0.10 0.00 -0.40 -0.46 -0.04 -0.12 -0.17 -0.01 9 8 -0.01 -0.02 -0.03 0.02 -0.04 -0.01 -0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1567.4526 1702.7885 2973.8359 Red. masses -- 1.1056 5.8150 1.0725 Frc consts -- 1.6004 9.9339 5.5881 IR Inten -- 7.2785 29.6103 125.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 0.02 -0.03 0.00 -0.01 0.04 0.00 -0.07 4 6 0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.65 0.00 0.27 -0.04 0.00 0.00 -0.33 0.00 0.92 7 1 0.45 0.00 -0.54 -0.07 0.00 0.03 -0.11 0.00 -0.13 8 1 0.01 0.00 0.00 0.52 0.04 0.05 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 -- 3115.2856 3300.7846 3326.1613 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2764 6.9875 7.2550 IR Inten -- 50.3222 1.4541 1.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 6 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60990 210.80713 397.24219 X 0.00077 0.99999 -0.00425 Y 1.00000 -0.00077 -0.00001 Z 0.00001 0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42961 0.41087 0.21804 Rotational constants (GHZ): 8.95165 8.56110 4.54318 Zero-point vibrational energy 180803.3 (Joules/Mol) 43.21304 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.34 733.27 1029.57 1042.81 1122.75 (Kelvin) 1273.95 1358.27 1451.48 1473.10 1612.93 1679.37 1734.46 1756.18 1892.78 2110.27 2255.21 2449.93 4278.68 4482.20 4749.09 4785.60 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073115 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036420 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.742 Vibration 1 0.619 1.900 2.641 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571635D-19 -19.242881 -44.308372 Total V=0 0.270681D+13 12.432457 28.626791 Vib (Bot) 0.511565D-31 -31.291099 -72.050419 Vib (Bot) 1 0.132915D+01 0.123573 0.284538 Vib (Bot) 2 0.319711D+00 -0.495242 -1.140338 Vib (V=0) 0.242236D+01 0.384239 0.884744 Vib (V=0) 1 0.192008D+01 0.283320 0.652368 Vib (V=0) 2 0.109348D+01 0.038810 0.089363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465128D+05 4.667573 10.747483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021221 0.000061563 0.000024230 2 8 -0.000000516 0.000012311 -0.000010436 3 6 -0.000007944 0.000011831 -0.000000447 4 6 0.000039107 -0.000073074 -0.000015348 5 1 -0.000003455 -0.000016896 -0.000008566 6 1 0.000002673 0.000015321 -0.000005402 7 1 0.000002757 -0.000002338 0.000004098 8 1 -0.000007632 0.000013956 0.000006186 9 8 -0.000046211 -0.000022675 0.000005684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073074 RMS 0.000024374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046382 RMS 0.000014465 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 --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20762 0.26512 0.26676 0.29228 0.32176 Eigenvalues --- 0.34982 0.37902 0.38481 0.38964 0.42458 Eigenvalues --- 0.58853 Angle between quadratic step and forces= 60.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010686 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 -0.00001 0.00000 -0.00005 -0.00005 2.62560 R2 2.51347 0.00005 0.00000 0.00008 0.00008 2.51355 R3 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R4 2.69849 0.00000 0.00000 0.00001 0.00001 2.69849 R5 2.08614 0.00001 0.00000 0.00001 0.00001 2.08616 R6 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R7 2.69837 0.00004 0.00000 0.00013 0.00013 2.69849 R8 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62572 -0.00004 0.00000 -0.00012 -0.00012 2.62560 A1 1.92803 0.00001 0.00000 0.00004 0.00004 1.92806 A2 2.04046 0.00001 0.00000 0.00016 0.00016 2.04062 A3 2.31376 -0.00002 0.00000 -0.00018 -0.00018 2.31358 A4 1.81625 -0.00002 0.00000 -0.00005 -0.00005 1.81621 A5 1.91029 -0.00002 0.00000 -0.00010 -0.00010 1.91019 A6 1.91591 0.00000 0.00000 0.00003 0.00003 1.91594 A7 1.87467 0.00002 0.00000 0.00005 0.00005 1.87472 A8 1.93581 0.00000 0.00000 0.00002 0.00002 1.93583 A9 1.91013 0.00001 0.00000 0.00006 0.00006 1.91019 A10 1.91600 -0.00001 0.00000 -0.00006 -0.00006 1.91594 A11 2.31379 -0.00002 0.00000 -0.00021 -0.00021 2.31358 A12 1.92803 0.00000 0.00000 0.00003 0.00003 1.92806 A13 2.04046 0.00001 0.00000 0.00016 0.00016 2.04062 A14 1.81627 -0.00001 0.00000 -0.00006 -0.00006 1.81621 D1 0.19850 0.00000 0.00000 -0.00012 -0.00012 0.19838 D2 -2.98368 0.00000 0.00000 0.00017 0.00017 -2.98351 D3 3.09302 0.00000 0.00000 -0.00021 -0.00021 3.09281 D4 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D5 0.00058 -0.00001 0.00000 -0.00058 -0.00058 0.00000 D6 -3.09257 0.00000 0.00000 -0.00023 -0.00023 -3.09281 D7 1.75495 0.00001 0.00000 0.00011 0.00011 1.75507 D8 -2.39971 0.00000 0.00000 0.00009 0.00009 -2.39962 D9 -0.31730 0.00000 0.00000 0.00007 0.00007 -0.31723 D10 0.31722 0.00000 0.00000 0.00001 0.00001 0.31723 D11 -1.75513 0.00001 0.00000 0.00007 0.00007 -1.75507 D12 2.39958 0.00000 0.00000 0.00004 0.00004 2.39962 D13 -0.19831 0.00000 0.00000 -0.00007 -0.00007 -0.19838 D14 2.98328 0.00000 0.00000 0.00022 0.00022 2.98351 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.909693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,3) 1.428 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1039 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4279 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3895 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4677 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9099 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.5688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0637 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.4515 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.7736 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.4105 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.9137 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4423 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.7788 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.5703 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.468 -DE/DX = 0.0 ! ! A13 A(8,4,9) 116.9097 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0644 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 11.3735 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -170.9521 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 177.2172 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -0.0076 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0334 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -177.1914 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 100.5514 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -137.4935 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -18.1798 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 18.1753 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -100.5618 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 137.4857 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) -11.3622 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 170.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C3H4O2|XLT15|06-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-0.9611719615,0.6668631427,0.0357 357355|O,0.3243248466,1.1400095796,0.2684454514|C,1.1560863875,-0.0038 541991,0.0712916459|C,-0.9631351037,-0.6616135275,-0.029299407|H,-1.74 92983096,1.4010218569,-0.0174594993|H,1.6161430716,0.0445055279,-0.931 0522478|H,1.9218646928,-0.0431307874,0.8507297493|H,-1.7533392119,-1.3 847331123,-0.154292667|O,0.3209883781,-1.159026501,0.1557307089||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.348e-009|RMSF=2.4 37e-005|ZeroPoint=0.0688644|Thermal=0.0731147|Dipole=-0.2242804,0.0084 753,-0.1663484|DipoleDeriv=0.5546973,0.3357698,0.1178437,0.3052903,0.2 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:21:45 2018.