Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10232. 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 23-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_modioxole.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28022 0.54945 0. C -2.27999 -0.78068 0.00008 C -4.39855 -0.11608 0.06233 H -1.48706 1.27895 0.04082 H -1.48656 -1.50991 0.04069 H -5.21095 -0.11613 -0.66943 H -4.79581 -0.11608 1.09231 O -3.57558 1.03511 -0.12966 O -3.57506 -1.26674 -0.12969 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280220 0.549451 0.000000 2 6 0 -2.279991 -0.780680 0.000077 3 6 0 -4.398546 -0.116078 0.062333 4 1 0 -1.487060 1.278955 0.040824 5 1 0 -1.486557 -1.509905 0.040694 6 1 0 -5.210952 -0.116125 -0.669426 7 1 0 -4.795815 -0.116077 1.092311 8 8 0 -3.575576 1.035113 -0.129659 9 8 0 -3.575061 -1.266741 -0.129686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330131 0.000000 3 C 2.221288 2.221226 0.000000 4 H 1.078399 2.207373 3.228518 0.000000 5 H 2.207375 1.078405 3.228452 2.788860 0.000000 6 H 3.079012 3.079026 1.093378 4.039564 4.039556 7 H 2.822107 2.822064 1.103937 3.741604 3.741636 8 O 1.389470 2.234385 1.428069 2.109602 3.296989 9 O 2.234275 1.389352 1.427944 3.296876 2.109504 6 7 8 9 6 H 0.000000 7 H 1.809988 0.000000 8 O 2.071510 2.075435 0.000000 9 O 2.071564 2.075463 2.301854 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 0.981308 0.665239 0.031471 2 6 0 0.981534 -0.664892 0.031548 3 6 0 -1.137019 -0.000286 0.093804 4 1 0 1.774470 1.394741 0.072295 5 1 0 1.774967 -1.394119 0.072165 6 1 0 -1.949425 -0.000331 -0.637955 7 1 0 -1.534288 -0.000284 1.123782 8 8 0 -0.314047 1.150904 -0.098188 9 8 0 -0.313537 -1.150950 -0.098215 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9515663 8.5607265 4.5430753 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854404089116 1.257119064092 0.059471521398 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 1.854404089116 1.257119064092 0.059471521398 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 1.854404089116 1.257119064092 0.059471521398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854404089116 1.257119064092 0.059471521398 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854831226369 -1.256464247729 0.059617030311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.854831226369 -1.256464247729 0.059617030311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.854831226369 -1.256464247729 0.059617030311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854831226369 -1.256464247729 0.059617030311 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.148654718016 -0.000539545033 0.177263820440 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 -2.148654718016 -0.000539545033 0.177263820440 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 -2.148654718016 -0.000539545033 0.177263820440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.148654718016 -0.000539545033 0.177263820440 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.353262345467 2.635678491659 0.136617701047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.353262345467 2.635678491659 0.136617701047 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.354201115267 -2.634503133409 0.136372036650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.354201115267 -2.634503133409 0.136372036650 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.683879566923 -0.000624935714 -1.205560284835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.683879566923 -0.000624935714 -1.205560284835 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.899384329095 -0.000535979764 2.123640163337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.899384329095 -0.000535979764 2.123640163337 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.593461947114 2.174892700602 -0.185548479265 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.593461947114 2.174892700602 -0.185548479265 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.593461947114 2.174892700602 -0.185548479265 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.593461947114 2.174892700602 -0.185548479265 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592498446578 -2.174980959446 -0.185599501871 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 -0.592498446578 -2.174980959446 -0.185599501871 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 -0.592498446578 -2.174980959446 -0.185599501871 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592498446578 -2.174980959446 -0.185599501871 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 177.6624680270 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110479131 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10931 -1.01364 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53937 -0.50517 -0.45207 -0.44144 -0.38871 Alpha occ. eigenvalues -- -0.36713 -0.35247 -0.33768 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11561 0.11925 0.13058 0.14113 Alpha virt. eigenvalues -- 0.16651 0.16679 0.19471 0.32416 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53321 0.54518 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66867 0.72945 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83254 0.86843 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00705 1.03436 1.05748 1.05963 1.15366 Alpha virt. eigenvalues -- 1.21342 1.28707 1.39391 1.44135 1.45440 Alpha virt. eigenvalues -- 1.51814 1.57128 1.68540 1.71646 1.86116 Alpha virt. eigenvalues -- 1.91136 1.93714 1.97936 1.99314 2.06406 Alpha virt. eigenvalues -- 2.14242 2.18733 2.24267 2.26748 2.37796 Alpha virt. eigenvalues -- 2.42046 2.52263 2.55129 2.68956 2.71581 Alpha virt. eigenvalues -- 2.72854 2.86861 2.90456 3.10259 3.91133 Alpha virt. eigenvalues -- 4.02924 4.14596 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23517 -10.23427 1 1 C 1S -0.00001 0.00000 -0.00010 0.69928 0.70467 2 2S 0.00002 0.00028 -0.00034 0.03414 0.03509 3 2PX 0.00010 -0.00034 -0.00006 -0.00077 -0.00077 4 2PY 0.00003 0.00015 0.00015 0.00042 -0.00010 5 2PZ 0.00000 -0.00005 0.00000 -0.00003 -0.00006 6 3S 0.00059 -0.00202 0.00055 -0.00464 -0.01148 7 3PX -0.00096 0.00137 -0.00114 0.00018 -0.00014 8 3PY -0.00021 -0.00048 -0.00080 -0.00012 0.00280 9 3PZ -0.00006 0.00017 0.00001 -0.00005 0.00001 10 4XX -0.00006 0.00011 0.00018 -0.00650 -0.00619 11 4YY -0.00012 0.00007 -0.00001 -0.00657 -0.00630 12 4ZZ -0.00004 0.00001 -0.00012 -0.00694 -0.00682 13 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 14 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00006 15 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70434 -0.69961 17 2S 0.00028 0.00006 -0.00034 0.03439 -0.03484 18 2PX -0.00036 0.00004 -0.00006 -0.00078 0.00077 19 2PY -0.00014 -0.00005 -0.00015 -0.00042 -0.00010 20 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 21 3S -0.00209 0.00023 0.00055 -0.00473 0.01145 22 3PX 0.00151 -0.00071 -0.00114 0.00018 0.00014 23 3PY 0.00044 0.00029 0.00080 0.00010 0.00280 24 3PZ 0.00017 -0.00003 0.00001 -0.00005 -0.00001 25 4XX 0.00012 -0.00004 0.00018 -0.00654 0.00615 26 4YY 0.00009 -0.00011 -0.00001 -0.00661 0.00626 27 4ZZ 0.00002 -0.00003 -0.00012 -0.00699 0.00677 28 4XY 0.00010 0.00005 -0.00002 0.00002 0.00004 29 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00006 30 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 32 2S 0.00023 0.00028 0.04864 -0.00046 0.00000 33 2PX 0.00017 0.00020 0.00103 0.00016 0.00000 34 2PY -0.00032 0.00027 0.00000 0.00000 -0.00001 35 2PZ -0.00006 -0.00007 -0.00016 -0.00008 0.00000 36 3S -0.00180 -0.00215 -0.01356 0.00268 0.00001 37 3PX -0.00049 -0.00058 -0.00058 0.00191 0.00001 38 3PY 0.00091 -0.00077 0.00000 0.00000 -0.00029 39 3PZ 0.00023 0.00027 -0.00044 0.00030 0.00000 40 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 41 4YY 0.00024 0.00029 -0.00873 0.00005 0.00000 42 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 43 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 44 4XZ -0.00003 -0.00003 0.00000 -0.00008 0.00000 45 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 46 4 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00031 47 2S 0.00028 -0.00009 0.00066 0.00114 0.00121 48 5 H 1S 0.00007 0.00010 0.00008 -0.00043 0.00031 49 2S -0.00013 0.00026 0.00066 0.00115 -0.00120 50 6 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 51 2S 0.00009 0.00010 0.00236 0.00035 0.00000 52 7 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.08625 0.98897 -0.00007 0.00004 -0.00005 55 2S -0.00216 0.02571 0.00000 0.00043 0.00011 56 2PX -0.00004 0.00029 0.00010 -0.00003 -0.00003 57 2PY 0.00010 -0.00088 -0.00001 -0.00007 0.00003 58 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 59 3S -0.00146 0.01282 0.00124 -0.00178 0.00047 60 3PX -0.00013 0.00025 -0.00058 -0.00030 -0.00074 61 3PY -0.00002 -0.00040 0.00046 0.00099 0.00019 62 3PZ -0.00007 0.00007 0.00001 -0.00034 -0.00005 63 4XX 0.00072 -0.00815 -0.00023 -0.00019 -0.00051 64 4YY 0.00069 -0.00820 -0.00054 0.00014 -0.00013 65 4ZZ 0.00075 -0.00809 0.00010 0.00040 0.00020 66 4XY 0.00001 -0.00001 -0.00024 0.00011 0.00028 67 4XZ 0.00002 0.00001 0.00002 -0.00005 -0.00009 68 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.98897 0.08627 -0.00007 0.00004 0.00005 70 2S 0.02569 0.00232 0.00000 0.00043 -0.00011 71 2PX 0.00029 0.00001 0.00010 -0.00003 0.00003 72 2PY 0.00089 0.00006 0.00001 0.00007 0.00003 73 2PZ 0.00017 0.00002 -0.00001 0.00004 0.00001 74 3S 0.01288 0.00079 0.00123 -0.00178 -0.00048 75 3PX 0.00027 -0.00009 -0.00058 -0.00031 0.00073 76 3PY 0.00039 0.00009 -0.00046 -0.00099 0.00019 77 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V V V V Eigenvalues -- 2.52263 2.55129 2.68956 2.71581 2.72854 1 1 C 1S 0.00314 0.03433 0.01272 0.02326 0.09730 2 2S 0.02816 -0.30978 -0.05219 -0.16228 -0.34139 3 2PX -0.01687 0.28952 0.28069 0.31220 0.28456 4 2PY 0.04710 -0.11954 -0.35904 -0.17521 0.47376 5 2PZ -0.03134 0.01823 0.01023 0.05467 0.02966 6 3S -0.29071 -0.48469 -0.91175 -0.49988 -3.92948 7 3PX 0.10037 0.39436 0.85297 0.17236 1.19475 8 3PY 0.16717 0.05332 0.11215 -0.18104 1.77759 9 3PZ 0.04120 0.04272 0.01877 0.01558 0.09964 10 4XX 0.10975 -0.34798 -0.48240 -0.09586 0.09473 11 4YY -0.06134 0.14188 0.56540 -0.04897 -0.79697 12 4ZZ -0.06440 0.35005 0.07087 0.17088 0.78921 13 4XY -0.01105 -0.05803 0.13964 0.32884 -0.19345 14 4XZ -0.42970 -0.05379 -0.02701 -0.07191 -0.07293 15 4YZ 0.58467 -0.01174 0.08881 0.06621 0.00014 16 2 C 1S -0.00307 0.03430 -0.01272 0.02298 -0.09735 17 2S -0.02873 -0.30999 0.05220 -0.16147 0.34189 18 2PX 0.01748 0.28966 -0.28057 0.31141 -0.28564 19 2PY 0.04745 0.11973 -0.35915 0.17662 0.47313 20 2PZ 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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 0.27085 77 3PZ 0.00000 0.42626 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 0.62548 4 2PY 0.77081 5 2PZ 0.64300 6 3S 0.44914 7 3PX 0.11663 8 3PY 0.16232 9 3PZ 0.43845 10 4XX 0.01376 11 4YY 0.00874 12 4ZZ -0.02627 13 4XY 0.02045 14 4XZ 0.00897 15 4YZ 0.00898 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62556 19 2PY 0.77077 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11664 23 3PY 0.16228 24 3PZ 0.43844 25 4XX 0.01377 26 4YY 0.00873 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99194 32 2S 0.71050 33 2PX 0.67256 34 2PY 0.53049 35 2PZ 0.78001 36 3S 0.45826 37 3PX 0.18291 38 3PY 0.09875 39 3PZ 0.29802 40 4XX 0.00608 41 4YY 0.00369 42 4ZZ 0.00871 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 H 1S 0.52714 47 2S 0.30801 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.53975 51 2S 0.30148 52 7 H 1S 0.53982 53 2S 0.32557 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81761 57 2PY 0.96233 58 2PZ 1.13057 59 3S 1.00051 60 3PX 0.40394 61 3PY 0.56003 62 3PZ 0.68733 63 4XX 0.01030 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90234 71 2PX 0.81761 72 2PY 0.96244 73 2PZ 1.13056 74 3S 1.00041 75 3PX 0.40384 76 3PY 0.56007 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824627 0.629354 -0.060686 0.372547 -0.041799 0.004573 2 C 0.629354 4.824582 -0.060699 -0.041800 0.372553 0.004577 3 C -0.060686 -0.060699 4.655087 0.006377 0.006378 0.370648 4 H 0.372547 -0.041800 0.006377 0.529482 0.000925 -0.000198 5 H -0.041799 0.372553 0.006378 0.000925 0.529476 -0.000197 6 H 0.004573 0.004577 0.370648 -0.000198 -0.000197 0.593370 7 H 0.007497 0.007488 0.352116 -0.000051 -0.000051 -0.067025 8 O 0.249799 -0.046085 0.264387 -0.034814 0.002674 -0.032260 9 O -0.046110 0.249835 0.264453 0.002674 -0.034818 -0.032259 7 8 9 1 C 0.007497 0.249799 -0.046110 2 C 0.007488 -0.046085 0.249835 3 C 0.352116 0.264387 0.264453 4 H -0.000051 -0.034814 0.002674 5 H -0.000051 0.002674 -0.034818 6 H -0.067025 -0.032260 -0.032259 7 H 0.673676 -0.054133 -0.054126 8 O -0.054133 8.165894 -0.042699 9 O -0.054126 -0.042699 8.165718 Mulliken charges: 1 1 C 0.060198 2 C 0.060196 3 C 0.201939 4 H 0.164858 5 H 0.164862 6 H 0.158770 7 H 0.134609 8 O -0.472762 9 O -0.472668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225056 2 C 0.225057 3 C 0.495318 8 O -0.472762 9 O -0.472668 Electronic spatial extent (au): = 296.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5945 Y= -0.0005 Z= 0.3879 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0476 YY= -30.8552 ZZ= -29.5571 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7724 YY= -3.0352 ZZ= -1.7371 XY= 0.0016 XZ= 0.1007 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1021 YYY= 0.0021 ZZZ= -0.8343 XYY= 6.3068 XXY= -0.0029 XXZ= -0.3964 XZZ= -3.2718 YZZ= -0.0008 YYZ= 0.3647 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6598 YYYY= -155.0365 ZZZZ= -35.1749 XXXY= -0.0042 XXXZ= 3.0447 YYYX= 0.0039 YYYZ= 0.0006 ZZZX= -0.1105 ZZZY= 0.0004 XXYY= -46.7624 XXZZ= -36.6571 YYZZ= -32.2955 XXYZ= 0.0014 YYXZ= 0.0885 ZZXY= -0.0005 N-N= 1.776624680270D+02 E-N=-9.803306268735D+02 KE= 2.647881970620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026990 2 O -19.176746 29.027042 3 O -10.292836 15.888547 4 O -10.235173 15.873856 5 O -10.234272 15.887497 6 O -1.109313 2.289675 7 O -1.013639 2.786246 8 O -0.769476 1.767317 9 O -0.650070 1.926271 10 O -0.613112 1.765185 11 O -0.539371 1.341853 12 O -0.505172 1.277418 13 O -0.452071 1.631022 14 O -0.441437 1.749767 15 O -0.388705 2.034665 16 O -0.367129 2.411954 17 O -0.352467 1.370673 18 O -0.337684 2.362336 19 O -0.195929 1.975784 20 V 0.037946 1.654318 21 V 0.115607 1.811279 22 V 0.119246 1.062923 23 V 0.130576 1.302867 24 V 0.141126 1.851782 25 V 0.166514 1.457349 26 V 0.166787 1.208678 27 V 0.194712 2.514441 28 V 0.324162 1.770204 29 V 0.391482 2.409989 30 V 0.482857 1.804318 31 V 0.518158 2.099421 32 V 0.533215 2.400655 33 V 0.545180 2.660697 34 V 0.580444 1.856025 35 V 0.604317 2.568120 36 V 0.622944 2.167899 37 V 0.668666 2.012253 38 V 0.729453 2.130041 39 V 0.809660 2.683033 40 V 0.827839 2.796754 41 V 0.832543 2.634062 42 V 0.868426 2.432631 43 V 0.898919 2.691877 44 V 0.960067 3.301405 45 V 1.007047 2.498335 46 V 1.034360 2.498457 47 V 1.057481 3.079504 48 V 1.059632 2.787141 49 V 1.153657 2.738212 50 V 1.213418 2.662185 51 V 1.287072 3.091298 52 V 1.393909 2.491838 53 V 1.441351 2.704901 54 V 1.454402 2.736863 55 V 1.518145 2.852404 56 V 1.571283 2.712062 57 V 1.685395 2.815826 58 V 1.716455 2.747261 59 V 1.861161 3.318911 60 V 1.911364 3.618394 61 V 1.937139 3.620990 62 V 1.979358 3.840438 63 V 1.993144 3.554295 64 V 2.064064 3.605019 65 V 2.142417 3.557352 66 V 2.187334 3.889294 67 V 2.242667 3.531747 68 V 2.267478 3.591156 69 V 2.377955 3.637087 70 V 2.420463 3.728325 71 V 2.522628 3.775850 72 V 2.551287 4.350408 73 V 2.689558 4.423498 74 V 2.715814 4.283885 75 V 2.728544 4.876664 76 V 2.868609 4.609069 77 V 2.904556 4.699924 78 V 3.102589 4.777078 79 V 3.911328 10.626473 80 V 4.029241 11.035308 81 V 4.145961 10.298812 82 V 4.293941 10.139485 83 V 4.337297 10.004314 Total kinetic energy from orbitals= 2.647881970620D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C3H4O2|FP1615|23-Feb -2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,-2.28021977,0.54945054,0. |C,0,-2.27999077,-0.78068046,0.000077|C,0,-4.39854577,-0.11607846,0.06 2333|H,0,-1.48705977,1.27895454,0.040824|H,0,-1.48655677,-1.50990546,0 .040694|H,0,-5.21095177,-0.11612546,-0.669426|H,0,-4.79581477,-0.11607 746,1.092311|O,0,-3.57557577,1.03511254,-0.129659|O,0,-3.57506077,-1.2 6674146,-0.129686||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791| RMSD=4.213e-009|Dipole=0.2338781,-0.000179,0.1526215|Quadrupole=3.5481 336,-2.2566243,-1.2915093,0.0012181,0.0748954,0.0001151|PG=C01 [X(C3H4 O2)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:53:44 2018.