Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5532. 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 08-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\dioxole_631G_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.0743 0.2322 0. C -2.07424 1.56232 -0.00002 C -4.19264 0.89736 0.06223 H -1.2811 -0.49726 0.04056 H -1.28091 2.29164 0.04043 H -4.58995 0.89741 1.09221 H -5.00506 0.89743 -0.66952 O -3.36955 -0.25359 -0.12978 O -3.3694 2.04827 -0.12975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 estimate D2E/DX2 ! ! R2 R(1,4) 1.0784 estimate D2E/DX2 ! ! R3 R(1,8) 1.3894 estimate D2E/DX2 ! ! R4 R(2,5) 1.0784 estimate D2E/DX2 ! ! R5 R(2,9) 1.3894 estimate D2E/DX2 ! ! R6 R(3,6) 1.104 estimate D2E/DX2 ! ! R7 R(3,7) 1.0934 estimate D2E/DX2 ! ! R8 R(3,8) 1.4279 estimate D2E/DX2 ! ! R9 R(3,9) 1.428 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.5625 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.4674 estimate D2E/DX2 ! ! A3 A(4,1,8) 116.9173 estimate D2E/DX2 ! ! A4 A(1,2,5) 132.5587 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.47 estimate D2E/DX2 ! ! A6 A(5,2,9) 116.9183 estimate D2E/DX2 ! ! A7 A(6,3,7) 110.9156 estimate D2E/DX2 ! ! A8 A(6,3,8) 109.4477 estimate D2E/DX2 ! ! A9 A(6,3,9) 109.4434 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.7765 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.7751 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.4121 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.0622 estimate D2E/DX2 ! ! A14 A(2,9,3) 104.0606 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0066 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 177.2071 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -177.1976 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0029 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -11.3732 estimate D2E/DX2 ! ! D6 D(4,1,8,3) 170.9359 estimate D2E/DX2 ! ! D7 D(1,2,9,3) 11.3682 estimate D2E/DX2 ! ! D8 D(5,2,9,3) -170.9442 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -100.5479 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 137.4953 estimate D2E/DX2 ! ! D11 D(9,3,8,1) 18.1834 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 100.5526 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -137.4943 estimate D2E/DX2 ! ! D14 D(8,3,9,2) -18.1816 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 -2.074303 0.232198 0.000000 2 6 0 -2.074238 1.562316 -0.000022 3 6 0 -4.192636 0.897360 0.062232 4 1 0 -1.281098 -0.497257 0.040564 5 1 0 -1.280908 2.291643 0.040429 6 1 0 -4.589948 0.897412 1.092215 7 1 0 -5.005059 0.897430 -0.669522 8 8 0 -3.369552 -0.253587 -0.129783 9 8 0 -3.369399 2.048274 -0.129750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330118 0.000000 3 C 2.221182 2.221183 0.000000 4 H 1.078390 2.207387 3.228387 0.000000 5 H 2.207357 1.078391 3.228415 2.788900 0.000000 6 H 2.822041 2.822034 1.103957 3.741599 3.741641 7 H 3.078981 3.078963 1.093387 4.039463 4.039451 8 O 1.389425 2.234319 1.427941 2.109510 3.296908 9 O 2.234332 1.389398 1.427998 3.296928 2.109499 6 7 8 9 6 H 0.000000 7 H 1.809982 0.000000 8 O 2.075438 2.071483 0.000000 9 O 2.075433 2.071516 2.301861 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 -0.981374 0.665115 0.031561 2 6 0 -0.981436 -0.665003 0.031539 3 6 0 1.136960 -0.000043 0.093793 4 1 0 -1.774581 1.394568 0.072125 5 1 0 -1.774765 -1.394332 0.071990 6 1 0 1.534272 -0.000094 1.123776 7 1 0 1.949383 -0.000111 -0.637961 8 8 0 0.313874 1.150903 -0.098222 9 8 0 0.313726 -1.150958 -0.098189 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519997 8.5607024 4.5431807 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.854528551515 1.256885046556 0.059641646480 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 -1.854528551515 1.256885046556 0.059641646480 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 -1.854528551515 1.256885046556 0.059641646480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.854528551515 1.256885046556 0.059641646480 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854646192249 -1.256673698114 0.059600072505 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 -1.854646192249 -1.256673698114 0.059600072505 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 -1.854646192249 -1.256673698114 0.059600072505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854646192249 -1.256673698114 0.059600072505 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.148543272865 -0.000080699568 0.177243083182 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 2.148543272865 -0.000080699568 0.177243083182 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 2.148543272865 -0.000080699568 0.177243083182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.148543272865 -0.000080699568 0.177243083182 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.353471615817 2.635352126930 0.136296497334 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 -3.353471615817 2.635352126930 0.136296497334 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353819778677 -2.634905085805 0.136041384306 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 -3.353819778677 -2.634905085805 0.136041384306 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.899354142376 -0.000177414614 2.123628874710 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 2.899354142376 -0.000177414614 2.123628874710 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683800247192 -0.000209809502 -1.205571573462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683800247192 -0.000209809502 -1.205571573462 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.593135436350 2.174890711388 -0.185612680224 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 0.593135436350 2.174890711388 -0.185612680224 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 0.593135436350 2.174890711388 -0.185612680224 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.593135436350 2.174890711388 -0.185612680224 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592855292439 -2.174996175170 -0.185550319262 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 0.592855292439 -2.174996175170 -0.185550319262 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 0.592855292439 -2.174996175170 -0.185550319262 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592855292439 -2.174996175170 -0.185550319262 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 177.6644199827 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) = -267.110479150 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11924 0.13057 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82785 0.83255 0.86842 0.89891 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05747 1.05962 1.15366 Alpha virt. eigenvalues -- 1.21344 1.28709 1.39390 1.44127 1.45437 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68537 1.71645 1.86115 Alpha virt. eigenvalues -- 1.91134 1.93715 1.97944 1.99318 2.06408 Alpha virt. eigenvalues -- 2.14242 2.18734 2.24271 2.26749 2.37798 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68955 2.71582 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10262 3.91134 Alpha virt. eigenvalues -- 4.02924 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 1 1 C 1S -0.00001 -0.00001 -0.00010 0.70081 0.70315 2 2S -0.00016 0.00023 -0.00034 0.03421 0.03502 3 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 4 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 5 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 6 3S 0.00172 -0.00122 0.00055 -0.00467 -0.01147 7 3PX 0.00160 -0.00047 0.00114 -0.00018 0.00014 8 3PY 0.00014 -0.00051 -0.00080 -0.00012 0.00280 9 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 10 4XX -0.00012 0.00005 0.00018 -0.00651 -0.00618 11 4YY -0.00014 -0.00002 -0.00001 -0.00658 -0.00629 12 4ZZ -0.00003 -0.00001 -0.00012 -0.00695 -0.00681 13 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70282 -0.70114 17 2S 0.00018 0.00022 -0.00034 0.03431 -0.03492 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00179 -0.00112 0.00055 -0.00470 0.01146 22 3PX -0.00163 -0.00038 0.00114 -0.00018 -0.00014 23 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00653 0.00616 26 4YY 0.00014 -0.00003 -0.00001 -0.00660 0.00627 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 33 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 34 2PY -0.00042 0.00001 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 36 3S 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2.72856 1 1 C 1S 0.00310 0.03432 -0.01276 0.02323 0.09730 2 2S 0.02853 -0.30992 0.05231 -0.16219 -0.34147 3 2PX 0.01726 -0.28967 0.28075 -0.31209 -0.28463 4 2PY 0.04732 -0.11962 0.35885 -0.17538 0.47379 5 2PZ -0.03137 0.01824 -0.01025 0.05468 0.02977 6 3S -0.29001 -0.48471 0.91338 -0.49857 -3.92930 7 3PX -0.09982 -0.39434 0.85342 -0.17177 -1.19469 8 3PY 0.16700 0.05314 -0.11279 -0.18167 1.77734 9 3PZ 0.04111 0.04274 -0.01878 0.01558 0.09968 10 4XX 0.11014 -0.34796 0.48230 -0.09574 0.09485 11 4YY -0.06147 0.14195 -0.56498 -0.04885 -0.79720 12 4ZZ -0.06485 0.34992 -0.07120 0.17057 0.78927 13 4XY 0.01108 0.05796 0.13981 -0.32879 0.19357 14 4XZ 0.42954 0.05424 -0.02705 0.07204 0.07294 15 4YZ 0.58474 -0.01101 -0.08882 0.06642 0.00009 16 2 C 1S -0.00312 0.03432 0.01276 0.02302 -0.09734 17 2S -0.02836 -0.30995 -0.05236 -0.16155 0.34187 18 2PX -0.01708 -0.28965 -0.28072 -0.31151 0.28536 19 2PY 0.04723 0.11968 0.35890 0.17644 0.47339 20 2PZ 0.03133 0.01824 0.01026 0.05462 -0.02986 21 3S 0.29031 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0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53913 72 2PY 0.00000 0.66470 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73077 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21209 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 0.27082 77 3PZ 0.00000 0.42627 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 0.62550 4 2PY 0.77080 5 2PZ 0.64301 6 3S 0.44913 7 3PX 0.11663 8 3PY 0.16229 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 0.70770 18 2PX 0.62554 19 2PY 0.77079 20 2PZ 0.64299 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43843 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99194 32 2S 0.71049 33 2PX 0.67257 34 2PY 0.53052 35 2PZ 0.78000 36 3S 0.45825 37 3PX 0.18291 38 3PY 0.09874 39 3PZ 0.29803 40 4XX 0.00609 41 4YY 0.00369 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 H 1S 0.52714 47 2S 0.30800 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.53981 51 2S 0.32559 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13057 59 3S 1.00044 60 3PX 0.40390 61 3PY 0.56002 62 3PZ 0.68729 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56004 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 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 4.824621 0.629357 -0.060697 0.372555 -0.041800 0.007492 2 C 0.629357 4.824587 -0.060696 -0.041798 0.372556 0.007492 3 C -0.060697 -0.060696 4.655096 0.006378 0.006379 0.352124 4 H 0.372555 -0.041798 0.006378 0.529474 0.000924 -0.000051 5 H -0.041800 0.372556 0.006379 0.000924 0.529477 -0.000051 6 H 0.007492 0.007492 0.352124 -0.000051 -0.000051 0.673699 7 H 0.004577 0.004576 0.370649 -0.000197 -0.000197 -0.067026 8 O 0.249818 -0.046101 0.264435 -0.034818 0.002674 -0.054134 9 O -0.046102 0.249826 0.264405 0.002674 -0.034819 -0.054137 7 8 9 1 C 0.004577 0.249818 -0.046102 2 C 0.004576 -0.046101 0.249826 3 C 0.370649 0.264435 0.264405 4 H -0.000197 -0.034818 0.002674 5 H -0.000197 0.002674 -0.034819 6 H -0.067026 -0.054134 -0.054137 7 H 0.593386 -0.032265 -0.032260 8 O -0.032265 8.165771 -0.042694 9 O -0.032260 -0.042694 8.165802 Mulliken charges: 1 1 C 0.060181 2 C 0.060202 3 C 0.201927 4 H 0.164860 5 H 0.164859 6 H 0.134594 7 H 0.158759 8 O -0.472685 9 O -0.472696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225041 2 C 0.225061 3 C 0.495279 8 O -0.472685 9 O -0.472696 Electronic spatial extent (au): = 296.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0001 Z= 0.3875 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8548 ZZ= -29.5572 XY= -0.0004 XZ= -0.1001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0347 ZZ= -1.7371 XY= -0.0004 XZ= -0.1001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1010 YYY= 0.0014 ZZZ= -0.8351 XYY= -6.3070 XXY= -0.0009 XXZ= -0.3979 XZZ= 3.2715 YZZ= -0.0003 YYZ= 0.3638 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6561 YYYY= -155.0347 ZZZZ= -35.1754 XXXY= 0.0011 XXXZ= -3.0416 YYYX= -0.0015 YYYZ= 0.0005 ZZZX= 0.1109 ZZZY= 0.0000 XXYY= -46.7613 XXZZ= -36.6564 YYZZ= -32.2955 XXYZ= 0.0007 YYXZ= -0.0871 ZZXY= 0.0001 N-N= 1.776644199827D+02 E-N=-9.803345255224D+02 KE= 2.647883917697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026881 2 O -19.176758 29.027150 3 O -10.292830 15.888546 4 O -10.235175 15.873854 5 O -10.234274 15.887496 6 O -1.109329 2.289673 7 O -1.013653 2.786237 8 O -0.769480 1.767354 9 O -0.650068 1.926329 10 O -0.613123 1.765187 11 O -0.539382 1.341802 12 O -0.505175 1.277466 13 O -0.452071 1.631057 14 O -0.441425 1.749805 15 O -0.388720 2.034642 16 O -0.367144 2.411980 17 O -0.352461 1.370617 18 O -0.337693 2.362310 19 O -0.195933 1.975808 20 V 0.037946 1.654324 21 V 0.115626 1.811069 22 V 0.119244 1.063128 23 V 0.130572 1.303355 24 V 0.141135 1.850964 25 V 0.166525 1.457535 26 V 0.166787 1.208688 27 V 0.194720 2.514505 28 V 0.324172 1.770216 29 V 0.391479 2.410017 30 V 0.482854 1.804286 31 V 0.518161 2.099222 32 V 0.533221 2.400993 33 V 0.545188 2.660755 34 V 0.580445 1.856007 35 V 0.604313 2.568063 36 V 0.622942 2.167964 37 V 0.668661 2.012145 38 V 0.729481 2.130146 39 V 0.809662 2.682990 40 V 0.827848 2.796715 41 V 0.832545 2.634065 42 V 0.868419 2.432648 43 V 0.898914 2.691925 44 V 0.960080 3.301791 45 V 1.007017 2.497951 46 V 1.034364 2.498298 47 V 1.057472 3.079496 48 V 1.059619 2.787424 49 V 1.153661 2.738209 50 V 1.213438 2.662214 51 V 1.287086 3.091216 52 V 1.393899 2.491824 53 V 1.441274 2.704961 54 V 1.454374 2.736824 55 V 1.518224 2.852346 56 V 1.571300 2.712093 57 V 1.685368 2.815785 58 V 1.716445 2.747238 59 V 1.861154 3.318916 60 V 1.911340 3.618458 61 V 1.937154 3.621055 62 V 1.979443 3.840560 63 V 1.993183 3.554388 64 V 2.064082 3.604981 65 V 2.142416 3.557282 66 V 2.187342 3.889432 67 V 2.242713 3.531706 68 V 2.267490 3.591228 69 V 2.377977 3.637105 70 V 2.420480 3.728349 71 V 2.522630 3.775867 72 V 2.551326 4.350499 73 V 2.689553 4.423511 74 V 2.715817 4.283956 75 V 2.728559 4.876729 76 V 2.868656 4.609064 77 V 2.904526 4.699944 78 V 3.102623 4.777122 79 V 3.911341 10.626544 80 V 4.029241 11.035322 81 V 4.145972 10.298843 82 V 4.293936 10.139482 83 V 4.337297 10.004337 Total kinetic energy from orbitals= 2.647883917697D+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 -0.000014994 0.000006678 -0.000002525 2 6 0.000000780 -0.000008280 -0.000000823 3 6 0.000000309 0.000016538 0.000004724 4 1 0.000006091 0.000000364 -0.000001228 5 1 0.000004191 0.000002245 0.000003126 6 1 0.000000399 -0.000002283 -0.000005277 7 1 0.000000914 -0.000000284 0.000001422 8 8 0.000007603 -0.000016012 0.000003081 9 8 -0.000005293 0.000001034 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016538 RMS 0.000006406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011772 RMS 0.000003575 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02807 0.07630 Eigenvalues --- 0.10020 0.11713 0.12022 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33248 0.34424 0.36189 Eigenvalues --- 0.36190 0.38377 0.39723 0.44727 0.46927 Eigenvalues --- 0.56688 RFO step: Lambda= 0.00000000D+00 EMin= 1.53680146D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51356 0.00000 0.00000 -0.00001 -0.00001 2.51355 R2 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R3 2.62563 0.00000 0.00000 -0.00001 -0.00001 2.62562 R4 2.03786 0.00000 0.00000 0.00001 0.00001 2.03788 R5 2.62558 0.00000 0.00000 0.00000 0.00000 2.62558 R6 2.08618 -0.00001 0.00000 -0.00002 -0.00002 2.08616 R7 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R8 2.69842 0.00001 0.00000 0.00003 0.00003 2.69845 R9 2.69853 0.00000 0.00000 -0.00001 -0.00001 2.69852 A1 2.31365 -0.00001 0.00000 -0.00004 -0.00004 2.31361 A2 1.92802 0.00001 0.00000 0.00003 0.00003 1.92805 A3 2.04059 0.00000 0.00000 0.00002 0.00002 2.04061 A4 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A5 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A6 2.04061 0.00000 0.00000 0.00001 0.00001 2.04062 A7 1.93584 0.00000 0.00000 -0.00001 -0.00001 1.93583 A8 1.91022 0.00000 0.00000 -0.00002 -0.00002 1.91021 A9 1.91015 0.00000 0.00000 0.00002 0.00002 1.91016 A10 1.91596 0.00000 0.00000 -0.00001 -0.00001 1.91595 A11 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A12 1.87469 0.00000 0.00000 0.00002 0.00002 1.87472 A13 1.81623 -0.00001 0.00000 -0.00003 -0.00003 1.81620 A14 1.81620 0.00000 0.00000 -0.00002 -0.00002 1.81618 D1 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00008 D2 3.09285 0.00000 0.00000 -0.00003 -0.00003 3.09282 D3 -3.09268 0.00000 0.00000 -0.00009 -0.00009 -3.09277 D4 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D5 -0.19850 0.00000 0.00000 0.00008 0.00008 -0.19842 D6 2.98339 0.00000 0.00000 0.00004 0.00004 2.98343 D7 0.19841 0.00000 0.00000 0.00005 0.00005 0.19846 D8 -2.98354 0.00000 0.00000 0.00005 0.00005 -2.98349 D9 -1.75489 0.00000 0.00000 -0.00007 -0.00007 -1.75497 D10 2.39975 0.00000 0.00000 -0.00004 -0.00004 2.39970 D11 0.31736 0.00000 0.00000 -0.00005 -0.00005 0.31731 D12 1.75497 0.00000 0.00000 0.00001 0.00001 1.75498 D13 -2.39973 0.00000 0.00000 0.00000 0.00000 -2.39973 D14 -0.31733 0.00000 0.00000 0.00000 0.00000 -0.31733 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.237110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,6) 1.104 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0 ! ! R9 R(3,9) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5625 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4674 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9173 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.47 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9183 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9156 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4477 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4434 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7765 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7751 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4121 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0622 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0606 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.2071 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.1976 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3732 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9359 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3682 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9442 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5479 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4953 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1834 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5526 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4943 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074303 0.232198 0.000000 2 6 0 -2.074238 1.562316 -0.000022 3 6 0 -4.192636 0.897360 0.062232 4 1 0 -1.281098 -0.497257 0.040564 5 1 0 -1.280908 2.291643 0.040429 6 1 0 -4.589948 0.897412 1.092215 7 1 0 -5.005059 0.897430 -0.669522 8 8 0 -3.369552 -0.253587 -0.129783 9 8 0 -3.369399 2.048274 -0.129750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330118 0.000000 3 C 2.221182 2.221183 0.000000 4 H 1.078390 2.207387 3.228387 0.000000 5 H 2.207357 1.078391 3.228415 2.788900 0.000000 6 H 2.822041 2.822034 1.103957 3.741599 3.741641 7 H 3.078981 3.078963 1.093387 4.039463 4.039451 8 O 1.389425 2.234319 1.427941 2.109510 3.296908 9 O 2.234332 1.389398 1.427998 3.296928 2.109499 6 7 8 9 6 H 0.000000 7 H 1.809982 0.000000 8 O 2.075438 2.071483 0.000000 9 O 2.075433 2.071516 2.301861 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 -0.981374 0.665115 0.031561 2 6 0 -0.981436 -0.665003 0.031539 3 6 0 1.136960 -0.000043 0.093793 4 1 0 -1.774581 1.394568 0.072125 5 1 0 -1.774765 -1.394332 0.071990 6 1 0 1.534272 -0.000094 1.123776 7 1 0 1.949383 -0.000111 -0.637961 8 8 0 0.313874 1.150903 -0.098222 9 8 0 0.313726 -1.150958 -0.098189 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519997 8.5607024 4.5431807 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C3H4O2|XP715|08-Ma r-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.074303 39,0.23219814,0.|C,-2.07423839,1.56231614,-0.000022|C,-4.19263639,0.89 736014,0.062232|H,-1.28109839,-0.49725686,0.040564|H,-1.28090839,2.291 64314,0.040429|H,-4.58994839,0.89741214,1.092215|H,-5.00505939,0.89743 014,-0.669522|O,-3.36955239,-0.25358686,-0.129783|O,-3.36939939,2.0482 7414,-0.12975||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD =4.571e-009|RMSF=6.406e-006|Dipole=0.2339985,-0.0000338,0.1524653|Quad rupole=3.5476812,-2.2562043,-1.2914768,-0.0003307,0.0744457,-0.0001894 |PG=C01 [X(C3H4O2)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:14:48 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\dioxole_631G_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.07430339,0.23219814,0. C,0,-2.07423839,1.56231614,-0.000022 C,0,-4.19263639,0.89736014,0.062232 H,0,-1.28109839,-0.49725686,0.040564 H,0,-1.28090839,2.29164314,0.040429 H,0,-4.58994839,0.89741214,1.092215 H,0,-5.00505939,0.89743014,-0.669522 O,0,-3.36955239,-0.25358686,-0.129783 O,0,-3.36939939,2.04827414,-0.12975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.104 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4279 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5625 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4674 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 116.9173 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5587 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.47 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 116.9183 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.9156 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.4477 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4434 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7765 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.7751 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.4121 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0622 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 104.0606 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 177.2071 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -177.1976 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -11.3732 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) 170.9359 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 11.3682 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -170.9442 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -100.5479 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 137.4953 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 18.1834 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 100.5526 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -137.4943 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -18.1816 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 -2.074303 0.232198 0.000000 2 6 0 -2.074238 1.562316 -0.000022 3 6 0 -4.192636 0.897360 0.062232 4 1 0 -1.281098 -0.497257 0.040564 5 1 0 -1.280908 2.291643 0.040429 6 1 0 -4.589948 0.897412 1.092215 7 1 0 -5.005059 0.897430 -0.669522 8 8 0 -3.369552 -0.253587 -0.129783 9 8 0 -3.369399 2.048274 -0.129750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330118 0.000000 3 C 2.221182 2.221183 0.000000 4 H 1.078390 2.207387 3.228387 0.000000 5 H 2.207357 1.078391 3.228415 2.788900 0.000000 6 H 2.822041 2.822034 1.103957 3.741599 3.741641 7 H 3.078981 3.078963 1.093387 4.039463 4.039451 8 O 1.389425 2.234319 1.427941 2.109510 3.296908 9 O 2.234332 1.389398 1.427998 3.296928 2.109499 6 7 8 9 6 H 0.000000 7 H 1.809982 0.000000 8 O 2.075438 2.071483 0.000000 9 O 2.075433 2.071516 2.301861 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 -0.981374 0.665115 0.031561 2 6 0 -0.981436 -0.665003 0.031539 3 6 0 1.136960 -0.000043 0.093793 4 1 0 -1.774581 1.394568 0.072125 5 1 0 -1.774765 -1.394332 0.071990 6 1 0 1.534272 -0.000094 1.123776 7 1 0 1.949383 -0.000111 -0.637961 8 8 0 0.313874 1.150903 -0.098222 9 8 0 0.313726 -1.150958 -0.098189 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519997 8.5607024 4.5431807 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.854528551515 1.256885046556 0.059641646480 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 -1.854528551515 1.256885046556 0.059641646480 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 -1.854528551515 1.256885046556 0.059641646480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.854528551515 1.256885046556 0.059641646480 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854646192249 -1.256673698114 0.059600072505 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 -1.854646192249 -1.256673698114 0.059600072505 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 -1.854646192249 -1.256673698114 0.059600072505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854646192249 -1.256673698114 0.059600072505 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.148543272865 -0.000080699568 0.177243083182 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 2.148543272865 -0.000080699568 0.177243083182 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 2.148543272865 -0.000080699568 0.177243083182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.148543272865 -0.000080699568 0.177243083182 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.353471615817 2.635352126930 0.136296497334 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 -3.353471615817 2.635352126930 0.136296497334 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353819778677 -2.634905085805 0.136041384306 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 -3.353819778677 -2.634905085805 0.136041384306 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.899354142376 -0.000177414614 2.123628874710 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 2.899354142376 -0.000177414614 2.123628874710 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683800247192 -0.000209809502 -1.205571573462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683800247192 -0.000209809502 -1.205571573462 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.593135436350 2.174890711388 -0.185612680224 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 0.593135436350 2.174890711388 -0.185612680224 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 0.593135436350 2.174890711388 -0.185612680224 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.593135436350 2.174890711388 -0.185612680224 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592855292439 -2.174996175170 -0.185550319262 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 0.592855292439 -2.174996175170 -0.185550319262 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 0.592855292439 -2.174996175170 -0.185550319262 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592855292439 -2.174996175170 -0.185550319262 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 177.6644199827 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\dioxole_631G_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479150 A.U. after 1 cycles NFock= 1 Conv=0.28D-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. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 1.00D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.96D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11924 0.13057 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89891 0.96008 Alpha virt. eigenvalues -- 1.00702 1.03436 1.05747 1.05962 1.15366 Alpha virt. eigenvalues -- 1.21344 1.28709 1.39390 1.44127 1.45437 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68537 1.71645 1.86115 Alpha virt. eigenvalues -- 1.91134 1.93715 1.97944 1.99318 2.06408 Alpha virt. eigenvalues -- 2.14242 2.18734 2.24271 2.26749 2.37798 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68955 2.71582 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10262 3.91134 Alpha virt. eigenvalues -- 4.02924 4.14597 4.29394 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 1 1 C 1S -0.00001 -0.00001 -0.00010 0.70078 0.70317 2 2S -0.00016 0.00023 -0.00034 0.03421 0.03502 3 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 4 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 5 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 6 3S 0.00170 -0.00124 0.00055 -0.00467 -0.01147 7 3PX 0.00160 -0.00049 0.00114 -0.00018 0.00014 8 3PY 0.00013 -0.00051 -0.00080 -0.00012 0.00280 9 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 10 4XX -0.00012 0.00005 0.00018 -0.00651 -0.00618 11 4YY -0.00014 -0.00002 -0.00001 -0.00658 -0.00629 12 4ZZ -0.00003 -0.00001 -0.00012 -0.00695 -0.00681 13 4XY -0.00003 0.00010 -0.00002 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70284 -0.70112 17 2S 0.00018 0.00022 -0.00034 0.03431 -0.03492 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00180 -0.00110 0.00055 -0.00470 0.01146 22 3PX -0.00163 -0.00036 0.00114 -0.00018 -0.00014 23 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00004 0.00018 -0.00653 0.00616 26 4YY 0.00014 -0.00003 -0.00001 -0.00660 0.00627 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 33 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 34 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 35 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 36 3S -0.00011 -0.00280 -0.01356 0.00268 0.00000 37 3PX 0.00003 0.00076 0.00058 -0.00191 0.00000 38 3PY 0.00119 -0.00005 0.00000 0.00000 -0.00029 39 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 40 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 41 4YY 0.00002 0.00038 -0.00873 0.00005 0.00000 42 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 43 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 44 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 45 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 4 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 47 2S 0.00028 0.00010 0.00066 0.00114 0.00121 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00013 0.00066 0.00115 -0.00120 50 6 H 1S 0.00001 0.00013 -0.00007 -0.00024 0.00000 51 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 52 7 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00001 0.00014 0.00236 0.00035 0.00000 54 8 O 1S -0.67264 0.73011 -0.00007 0.00004 -0.00005 55 2S -0.01742 0.01903 0.00000 0.00043 0.00011 56 2PX 0.00021 -0.00021 -0.00010 0.00003 0.00003 57 2PY 0.00062 -0.00064 -0.00001 -0.00007 0.00003 58 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 59 3S -0.00899 0.00926 0.00124 -0.00178 0.00048 60 3PX 0.00026 -0.00012 0.00058 0.00030 0.00073 61 3PY 0.00023 -0.00033 0.00046 0.00099 0.00019 62 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 63 4XX 0.00556 -0.00601 -0.00023 -0.00019 -0.00051 64 4YY 0.00555 -0.00607 -0.00054 0.00014 -0.00013 65 4ZZ 0.00554 -0.00594 0.00010 0.00040 0.00020 66 4XY -0.00002 0.00000 0.00024 -0.00011 -0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.73010 0.67265 -0.00007 0.00004 0.00005 70 2S 0.01892 0.01754 0.00000 0.00043 -0.00011 71 2PX -0.00023 -0.00019 -0.00010 0.00003 -0.00003 72 2PY 0.00067 0.00059 0.00001 0.00007 0.00003 73 2PZ 0.00012 0.00012 -0.00001 0.00004 0.00001 74 3S 0.00972 0.00850 0.00124 -0.00178 -0.00048 75 3PX -0.00026 -0.00009 0.00058 0.00030 -0.00073 76 3PY 0.00026 0.00031 -0.00046 -0.00099 0.00019 77 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00603 -0.00554 -0.00023 -0.00019 0.00051 79 4YY -0.00603 -0.00559 -0.00054 0.00014 0.00013 80 4ZZ -0.00601 -0.00547 0.00010 0.00040 -0.00019 81 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 82 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.05891 0.04449 -0.13165 -0.06784 -0.09894 2 2S 0.10884 -0.08520 0.26497 0.13719 0.20541 3 2PX 0.07564 -0.07491 -0.00343 -0.11509 -0.00282 4 2PY -0.00970 -0.04792 -0.08112 -0.16432 0.14876 5 2PZ -0.00607 0.00653 -0.00351 0.01956 -0.00551 6 3S 0.03816 0.01287 0.17511 0.10886 0.17889 7 3PX -0.00535 0.03691 -0.01209 -0.03221 -0.02017 8 3PY 0.00230 -0.02735 -0.00854 -0.02790 0.03955 9 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 10 4XX 0.01170 -0.01443 -0.00542 -0.01369 0.00550 11 4YY -0.00128 0.00834 0.00771 0.00668 -0.00350 12 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 13 4XY 0.00253 -0.00746 -0.00279 -0.01215 -0.00199 14 4XZ -0.00172 0.00202 -0.00112 0.00267 -0.00224 15 4YZ -0.00059 0.00085 -0.00018 0.00064 -0.00082 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 17 2S 0.10884 0.08522 0.26496 0.13719 -0.20542 18 2PX 0.07564 0.07492 -0.00343 -0.11508 0.00286 19 2PY 0.00969 -0.04793 0.08113 0.16434 0.14875 20 2PZ -0.00607 -0.00653 -0.00351 0.01956 0.00552 21 3S 0.03815 -0.01287 0.17511 0.10886 -0.17890 22 3PX -0.00536 -0.03691 -0.01208 -0.03221 0.02018 23 3PY -0.00230 -0.02735 0.00855 0.02791 0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 25 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY -0.00253 -0.00746 0.00279 0.01215 -0.00198 29 4XZ -0.00172 -0.00202 -0.00111 0.00267 0.00224 30 4YZ 0.00059 0.00085 0.00018 -0.00064 -0.00082 31 3 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 32 2S 0.15888 -0.00001 -0.23778 0.26936 0.00000 33 2PX -0.08472 0.00000 -0.01020 0.08639 -0.00001 34 2PY 0.00002 -0.12692 0.00000 -0.00002 -0.21808 35 2PZ -0.01567 0.00000 0.01363 0.02184 0.00001 36 3S 0.02884 0.00000 -0.16663 0.25461 0.00000 37 3PX 0.01161 0.00000 -0.01385 0.03059 0.00000 38 3PY 0.00000 -0.00553 0.00000 -0.00001 -0.05635 39 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 40 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 41 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 42 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 43 4XY 0.00000 0.02446 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 H 1S 0.01197 -0.01358 0.07131 0.04543 0.12899 47 2S -0.00528 0.01473 0.01202 0.01172 0.05316 48 5 H 1S 0.01197 0.01359 0.07131 0.04544 -0.12900 49 2S -0.00529 -0.01473 0.01203 0.01172 -0.05317 50 6 H 1S 0.02495 0.00000 -0.06698 0.11630 0.00001 51 2S -0.00167 0.00000 -0.01241 0.03108 0.00000 52 7 H 1S 0.02422 0.00000 -0.07769 0.11915 0.00000 53 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 54 8 O 1S -0.13024 0.15216 0.02055 0.07081 0.02780 55 2S 0.28297 -0.33476 -0.04954 -0.16680 -0.06555 56 2PX -0.02428 0.03384 -0.15635 0.11047 -0.25311 57 2PY -0.08772 0.06199 0.03182 -0.08971 0.05714 58 2PZ 0.01463 -0.01591 -0.00376 0.01785 -0.00517 59 3S 0.28214 -0.35683 -0.05031 -0.21266 -0.08217 60 3PX -0.00837 0.02416 -0.07410 0.04203 -0.12091 61 3PY -0.05240 0.03823 0.01264 -0.05059 0.02370 62 3PZ 0.00753 -0.00900 -0.00103 0.00866 -0.00153 63 4XX 0.00331 -0.00485 0.00584 -0.00031 0.00922 64 4YY 0.00784 0.00003 -0.00574 0.01011 -0.00423 65 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 66 4XY -0.00045 -0.00172 0.01558 -0.00323 0.01033 67 4XZ -0.00036 0.00078 -0.00264 0.00075 -0.00300 68 4YZ -0.00308 0.00234 0.00086 -0.00283 0.00084 69 9 O 1S -0.13023 -0.15217 0.02056 0.07081 -0.02781 70 2S 0.28294 0.33478 -0.04956 -0.16679 0.06556 71 2PX -0.02428 -0.03385 -0.15633 0.11049 0.25311 72 2PY 0.08771 0.06200 -0.03180 0.08970 0.05711 73 2PZ 0.01462 0.01590 -0.00376 0.01785 0.00518 74 3S 0.28212 0.35685 -0.05033 -0.21265 0.08219 75 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12091 76 3PY 0.05240 0.03823 -0.01263 0.05058 0.02369 77 3PZ 0.00753 0.00900 -0.00103 0.00866 0.00154 78 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00422 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 81 4XY 0.00045 -0.00172 -0.01558 0.00323 0.01033 82 4XZ -0.00036 -0.00078 -0.00264 0.00075 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 -0.50518 -0.45207 -0.44142 -0.38872 1 1 C 1S -0.01229 0.00417 -0.04030 -0.00778 -0.01417 2 2S 0.02484 -0.00819 0.08124 0.02138 0.03046 3 2PX -0.16326 0.04957 -0.24135 0.21582 -0.00848 4 2PY 0.22256 0.05597 0.07569 0.01866 -0.31489 5 2PZ 0.00263 0.09568 0.03000 -0.06307 0.02054 6 3S 0.05683 -0.00463 0.12746 0.02078 0.05036 7 3PX -0.04471 0.01746 -0.06864 0.07644 -0.01202 8 3PY 0.06616 0.01499 0.00346 0.00900 -0.07162 9 3PZ -0.00055 0.04522 0.01254 -0.02779 0.01041 10 4XX -0.00071 0.00463 -0.00664 0.00164 -0.02055 11 4YY 0.00331 -0.00114 0.00509 -0.00219 0.00869 12 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 0.00128 13 4XY 0.00464 0.00248 -0.02948 0.00814 0.01075 14 4XZ -0.00072 0.00903 0.00320 -0.00413 0.00240 15 4YZ -0.00019 -0.00244 0.00325 0.00036 -0.00127 16 2 C 1S -0.01229 0.00417 0.04030 -0.00777 -0.01417 17 2S 0.02483 -0.00817 -0.08124 0.02136 0.03045 18 2PX -0.16329 0.04957 0.24126 0.21596 -0.00841 19 2PY -0.22254 -0.05599 0.07564 -0.01865 0.31490 20 2PZ 0.00261 0.09568 -0.02992 -0.06307 0.02058 21 3S 0.05682 -0.00463 -0.12746 0.02074 0.05036 22 3PX -0.04472 0.01745 0.06861 0.07647 -0.01200 23 3PY -0.06616 -0.01500 0.00346 -0.00899 0.07163 24 3PZ -0.00055 0.04522 -0.01251 -0.02780 0.01043 25 4XX -0.00071 0.00463 0.00664 0.00164 -0.02055 26 4YY 0.00331 -0.00114 -0.00508 -0.00219 0.00869 27 4ZZ -0.00007 -0.00140 0.00135 -0.00253 0.00128 28 4XY -0.00464 -0.00249 -0.02948 -0.00816 -0.01075 29 4XZ -0.00072 0.00903 -0.00320 -0.00413 0.00240 30 4YZ 0.00019 0.00243 0.00325 -0.00036 0.00127 31 3 C 1S -0.01371 -0.00991 0.00000 -0.02616 0.04127 32 2S 0.02986 0.01883 -0.00001 0.05363 -0.10339 33 2PX 0.21843 -0.02064 -0.00008 0.31802 0.16305 34 2PY -0.00001 0.00002 0.21552 0.00002 0.00000 35 2PZ 0.00325 0.37799 -0.00003 -0.00294 0.05742 36 3S 0.04732 0.03463 -0.00002 0.07000 -0.11122 37 3PX 0.07518 -0.01867 -0.00003 0.12324 0.06824 38 3PY 0.00000 0.00001 0.09765 0.00002 0.00001 39 3PZ -0.00754 0.16046 -0.00001 -0.00386 0.02493 40 4XX -0.01355 -0.00288 0.00000 0.01455 -0.01271 41 4YY -0.00145 -0.00409 0.00001 -0.03467 0.01136 42 4ZZ 0.01122 0.00718 -0.00001 0.02049 0.00410 43 4XY 0.00000 0.00000 -0.00968 0.00000 0.00000 44 4XZ -0.00620 0.00362 0.00000 -0.00759 -0.00345 45 4YZ 0.00000 0.00000 -0.00377 0.00000 0.00000 46 4 H 1S 0.14359 -0.00179 0.19417 -0.08186 -0.13053 47 2S 0.08829 -0.00014 0.15462 -0.06771 -0.13736 48 5 H 1S 0.14359 -0.00179 -0.19412 -0.08196 -0.13055 49 2S 0.08828 -0.00014 -0.15458 -0.06779 -0.13738 50 6 H 1S 0.05163 0.18257 -0.00004 0.09991 0.01932 51 2S 0.03904 0.11020 -0.00003 0.06998 0.03690 52 7 H 1S 0.08942 -0.12559 -0.00004 0.17811 -0.00043 53 2S 0.05167 -0.07366 -0.00003 0.12818 0.02089 54 8 O 1S -0.03121 0.00689 0.01715 0.02552 -0.04736 55 2S 0.07137 -0.01198 -0.03802 -0.05657 0.09381 56 2PX 0.00971 -0.06516 0.25792 -0.27510 0.11618 57 2PY 0.20381 0.02948 -0.03233 0.03332 0.26758 58 2PZ -0.01503 0.22664 0.03565 -0.05318 0.00214 59 3S 0.10315 -0.03688 -0.08371 -0.11267 0.22087 60 3PX 0.01280 -0.03140 0.13221 -0.14909 0.07866 61 3PY 0.11916 0.02144 -0.00921 0.01329 0.16501 62 3PZ -0.00685 0.13120 0.01968 -0.03431 0.00422 63 4XX 0.01153 0.00067 0.00277 0.01065 -0.00119 64 4YY -0.01789 -0.00288 0.00194 -0.00278 -0.01973 65 4ZZ 0.00382 0.00647 0.00214 0.00013 -0.00085 66 4XY -0.01118 0.00179 -0.01113 0.01098 -0.00026 67 4XZ 0.00060 -0.00139 0.00129 -0.00074 0.00107 68 4YZ 0.00291 -0.01604 -0.00145 0.00362 0.00069 69 9 O 1S -0.03121 0.00689 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0.00000 0.00000 74 3S -0.00155 -0.00200 -0.00490 -0.00001 0.00034 75 3PX -0.00404 -0.00198 -0.00509 0.00000 0.00000 76 3PY -0.00345 -0.00049 -0.00318 0.00003 -0.00064 77 3PZ -0.02720 -0.00158 -0.00750 0.00000 0.00000 78 4XX 0.00008 0.00009 0.00058 0.00000 0.00000 79 4YY -0.00024 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00006 0.00000 0.00003 0.00000 0.00000 81 4XY -0.00003 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00018 0.00003 0.00011 0.00000 0.00000 83 4YZ -0.00013 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66470 58 2PZ 0.00000 0.00000 0.82412 59 3S 0.00000 0.00000 0.00000 0.73074 60 3PX 0.14002 0.00000 0.00000 0.00000 0.14729 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29538 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00631 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27081 62 3PZ 0.00000 0.42626 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00631 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53913 72 2PY 0.00000 0.66470 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73077 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21209 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 0.27082 77 3PZ 0.00000 0.42627 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 0.62550 4 2PY 0.77080 5 2PZ 0.64301 6 3S 0.44913 7 3PX 0.11663 8 3PY 0.16229 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 0.70770 18 2PX 0.62554 19 2PY 0.77079 20 2PZ 0.64299 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43843 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99194 32 2S 0.71049 33 2PX 0.67257 34 2PY 0.53052 35 2PZ 0.78000 36 3S 0.45825 37 3PX 0.18291 38 3PY 0.09874 39 3PZ 0.29803 40 4XX 0.00609 41 4YY 0.00369 42 4ZZ 0.00870 43 4XY 0.02469 44 4XZ 0.02008 45 4YZ 0.01138 46 4 H 1S 0.52714 47 2S 0.30800 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.53981 51 2S 0.32559 52 7 H 1S 0.53975 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13057 59 3S 1.00044 60 3PX 0.40390 61 3PY 0.56002 62 3PZ 0.68729 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81762 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56004 77 3PZ 0.68730 78 4XX 0.01030 79 4YY -0.00009 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 4.824621 0.629357 -0.060697 0.372555 -0.041800 0.007492 2 C 0.629357 4.824587 -0.060696 -0.041798 0.372556 0.007492 3 C -0.060697 -0.060696 4.655096 0.006378 0.006379 0.352124 4 H 0.372555 -0.041798 0.006378 0.529474 0.000924 -0.000051 5 H -0.041800 0.372556 0.006379 0.000924 0.529477 -0.000051 6 H 0.007492 0.007492 0.352124 -0.000051 -0.000051 0.673699 7 H 0.004577 0.004576 0.370649 -0.000197 -0.000197 -0.067026 8 O 0.249818 -0.046101 0.264435 -0.034818 0.002674 -0.054134 9 O -0.046102 0.249826 0.264405 0.002674 -0.034819 -0.054137 7 8 9 1 C 0.004577 0.249818 -0.046102 2 C 0.004576 -0.046101 0.249826 3 C 0.370649 0.264435 0.264405 4 H -0.000197 -0.034818 0.002674 5 H -0.000197 0.002674 -0.034819 6 H -0.067026 -0.054134 -0.054137 7 H 0.593386 -0.032265 -0.032260 8 O -0.032265 8.165771 -0.042694 9 O -0.032260 -0.042694 8.165802 Mulliken charges: 1 1 C 0.060181 2 C 0.060202 3 C 0.201927 4 H 0.164860 5 H 0.164859 6 H 0.134594 7 H 0.158759 8 O -0.472685 9 O -0.472696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225041 2 C 0.225061 3 C 0.495279 8 O -0.472685 9 O -0.472696 APT charges: 1 1 C 0.237537 2 C 0.237596 3 C 0.770058 4 H 0.082471 5 H 0.082464 6 H -0.097181 7 H -0.046124 8 O -0.633412 9 O -0.633410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320009 2 C 0.320060 3 C 0.626753 8 O -0.633412 9 O -0.633410 Electronic spatial extent (au): = 296.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0001 Z= 0.3875 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0484 YY= -30.8548 ZZ= -29.5572 XY= -0.0004 XZ= -0.1001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7718 YY= -3.0347 ZZ= -1.7371 XY= -0.0004 XZ= -0.1001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1010 YYY= 0.0014 ZZZ= -0.8351 XYY= -6.3070 XXY= -0.0009 XXZ= -0.3979 XZZ= 3.2715 YZZ= -0.0003 YYZ= 0.3638 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6561 YYYY= -155.0347 ZZZZ= -35.1754 XXXY= 0.0011 XXXZ= -3.0416 YYYX= -0.0015 YYYZ= 0.0005 ZZZX= 0.1109 ZZZY= 0.0000 XXYY= -46.7613 XXZZ= -36.6564 YYZZ= -32.2955 XXYZ= 0.0007 YYXZ= -0.0871 ZZXY= 0.0001 N-N= 1.776644199827D+02 E-N=-9.803345264573D+02 KE= 2.647883922697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176762 29.026881 2 O -19.176758 29.027150 3 O -10.292831 15.888546 4 O -10.235175 15.873854 5 O -10.234274 15.887496 6 O -1.109329 2.289673 7 O -1.013653 2.786238 8 O -0.769480 1.767354 9 O -0.650068 1.926329 10 O -0.613123 1.765187 11 O -0.539382 1.341802 12 O -0.505175 1.277466 13 O -0.452071 1.631057 14 O -0.441425 1.749805 15 O -0.388720 2.034642 16 O -0.367144 2.411980 17 O -0.352461 1.370617 18 O -0.337693 2.362310 19 O -0.195933 1.975808 20 V 0.037946 1.654324 21 V 0.115626 1.811069 22 V 0.119244 1.063127 23 V 0.130572 1.303355 24 V 0.141135 1.850965 25 V 0.166525 1.457535 26 V 0.166787 1.208689 27 V 0.194720 2.514505 28 V 0.324172 1.770216 29 V 0.391479 2.410016 30 V 0.482854 1.804286 31 V 0.518161 2.099223 32 V 0.533221 2.400991 33 V 0.545187 2.660755 34 V 0.580445 1.856008 35 V 0.604313 2.568063 36 V 0.622942 2.167964 37 V 0.668661 2.012145 38 V 0.729481 2.130146 39 V 0.809662 2.682990 40 V 0.827848 2.796715 41 V 0.832545 2.634065 42 V 0.868419 2.432648 43 V 0.898914 2.691925 44 V 0.960080 3.301791 45 V 1.007017 2.497952 46 V 1.034364 2.498298 47 V 1.057472 3.079496 48 V 1.059619 2.787424 49 V 1.153661 2.738209 50 V 1.213438 2.662214 51 V 1.287086 3.091216 52 V 1.393899 2.491824 53 V 1.441274 2.704961 54 V 1.454374 2.736824 55 V 1.518224 2.852346 56 V 1.571300 2.712093 57 V 1.685368 2.815785 58 V 1.716445 2.747238 59 V 1.861154 3.318916 60 V 1.911340 3.618459 61 V 1.937154 3.621055 62 V 1.979443 3.840560 63 V 1.993183 3.554388 64 V 2.064082 3.604981 65 V 2.142416 3.557282 66 V 2.187342 3.889432 67 V 2.242713 3.531706 68 V 2.267490 3.591228 69 V 2.377977 3.637105 70 V 2.420480 3.728349 71 V 2.522630 3.775867 72 V 2.551326 4.350499 73 V 2.689553 4.423511 74 V 2.715817 4.283956 75 V 2.728559 4.876729 76 V 2.868656 4.609064 77 V 2.904526 4.699944 78 V 3.102623 4.777122 79 V 3.911341 10.626544 80 V 4.029241 11.035322 81 V 4.145972 10.298843 82 V 4.293936 10.139482 83 V 4.337297 10.004337 Total kinetic energy from orbitals= 2.647883922697D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.091 Approx polarizability: 51.837 0.000 68.277 -0.489 0.000 30.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 0.0007 0.0009 1.8003 5.3800 6.5324 Low frequencies --- 152.5717 509.6761 715.4680 Diagonal vibrational polarizability: 4.9487372 3.8900588 16.5854038 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 -- 152.5716 509.6761 715.4680 Red. masses -- 2.6202 4.5511 1.4417 Frc consts -- 0.0359 0.6966 0.4348 IR Inten -- 11.3013 0.1349 44.3060 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 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 3 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 4 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 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 0.06 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 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7292 780.2263 885.4628 Red. masses -- 3.6581 1.2719 8.1835 Frc consts -- 1.1320 0.4562 3.7803 IR Inten -- 12.9582 0.2021 15.8973 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 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 3 6 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 4 1 -0.13 -0.22 -0.53 0.06 0.01 0.70 -0.20 0.34 0.16 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 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9889 1008.9092 1023.8573 Red. masses -- 3.4664 4.6338 5.4011 Frc consts -- 1.8200 2.7790 3.3359 IR Inten -- 90.8713 15.8026 15.8575 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 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 3 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 4 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 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 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0370 1167.2280 1205.5240 Red. masses -- 1.7686 1.5616 2.3236 Frc consts -- 1.3095 1.2535 1.9896 IR Inten -- 34.1651 14.4571 171.2102 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 6 -0.11 -0.06 0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 -0.04 0.00 -0.09 -0.09 0.00 0.16 0.12 0.00 0.03 4 1 0.31 0.54 -0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 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 8 0.08 0.04 0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 0.08 -0.04 0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6500 1315.5533 1466.7405 Red. masses -- 1.0788 1.2805 1.3628 Frc consts -- 0.9470 1.3057 1.7273 IR Inten -- 0.7430 2.4737 8.3121 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 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -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 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4363 1702.6358 2973.6871 Red. masses -- 1.1056 5.8152 1.0725 Frc consts -- 1.6004 9.9324 5.5876 IR Inten -- 7.2758 29.6327 125.8666 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 6 0.01 0.00 0.00 0.07 -0.46 -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 1 0.01 0.00 0.00 -0.52 -0.04 0.05 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 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.2516 3300.9125 3326.2769 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2762 6.9881 7.2554 IR Inten -- 50.3008 1.4532 1.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60202 210.81695 397.24179 X 0.00020 0.99999 0.00426 Y 1.00000 -0.00020 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41085 0.21804 Rotational constants (GHZ): 8.95200 8.56070 4.54318 Zero-point vibrational energy 180802.5 (Joules/Mol) 43.21284 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.52 733.31 1029.40 1042.72 1122.57 (Kelvin) 1273.98 1358.19 1451.59 1473.10 1612.92 1679.38 1734.48 1756.24 1892.79 2110.31 2255.19 2449.71 4278.47 4482.15 4749.27 4785.76 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 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 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.741 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571526D-19 -19.242964 -44.308561 Total V=0 0.270540D+13 12.432231 28.626270 Vib (Bot) 0.511466D-31 -31.291183 -72.050611 Vib (Bot) 1 0.132801D+01 0.123203 0.283685 Vib (Bot) 2 0.319686D+00 -0.495276 -1.140415 Vib (V=0) 0.242110D+01 0.384012 0.884220 Vib (V=0) 1 0.191902D+01 0.283080 0.651816 Vib (V=0) 2 0.109346D+01 0.038804 0.089350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465130D+05 4.667574 10.747487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015015 0.000006722 -0.000002526 2 6 0.000000796 -0.000008353 -0.000000820 3 6 0.000000295 0.000016518 0.000004745 4 1 0.000006077 0.000000374 -0.000001228 5 1 0.000004184 0.000002249 0.000003126 6 1 0.000000397 -0.000002278 -0.000005279 7 1 0.000000902 -0.000000281 0.000001408 8 8 0.000007649 -0.000016012 0.000003081 9 8 -0.000005285 0.000001060 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016518 RMS 0.000006413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011783 RMS 0.000003578 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 --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26510 0.26676 0.29227 0.32174 Eigenvalues --- 0.34980 0.37904 0.38484 0.38966 0.42464 Eigenvalues --- 0.58838 Angle between quadratic step and forces= 64.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51356 0.00000 0.00000 -0.00001 -0.00001 2.51355 R2 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R3 2.62563 0.00000 0.00000 -0.00003 -0.00003 2.62560 R4 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R5 2.62558 0.00000 0.00000 0.00002 0.00002 2.62560 R6 2.08618 -0.00001 0.00000 -0.00002 -0.00002 2.08616 R7 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R8 2.69842 0.00001 0.00000 0.00008 0.00008 2.69849 R9 2.69853 0.00000 0.00000 -0.00003 -0.00003 2.69849 A1 2.31365 -0.00001 0.00000 -0.00007 -0.00007 2.31358 A2 1.92802 0.00001 0.00000 0.00004 0.00004 1.92806 A3 2.04059 0.00000 0.00000 0.00003 0.00003 2.04062 A4 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A5 1.92807 0.00000 0.00000 0.00000 0.00000 1.92806 A6 2.04061 0.00000 0.00000 0.00001 0.00001 2.04062 A7 1.93584 0.00000 0.00000 -0.00001 -0.00001 1.93583 A8 1.91022 0.00000 0.00000 -0.00004 -0.00004 1.91019 A9 1.91015 0.00000 0.00000 0.00004 0.00004 1.91019 A10 1.91596 0.00000 0.00000 -0.00002 -0.00002 1.91594 A11 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A12 1.87469 0.00000 0.00000 0.00002 0.00002 1.87472 A13 1.81623 -0.00001 0.00000 -0.00002 -0.00002 1.81621 A14 1.81620 0.00000 0.00000 0.00001 0.00001 1.81621 D1 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D2 3.09285 0.00000 0.00000 -0.00004 -0.00004 3.09281 D3 -3.09268 0.00000 0.00000 -0.00013 -0.00013 -3.09281 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 -0.19850 0.00000 0.00000 0.00012 0.00012 -0.19838 D6 2.98339 0.00000 0.00000 0.00011 0.00011 2.98351 D7 0.19841 0.00000 0.00000 -0.00003 -0.00003 0.19838 D8 -2.98354 0.00000 0.00000 0.00003 0.00003 -2.98351 D9 -1.75489 0.00000 0.00000 -0.00018 -0.00018 -1.75507 D10 2.39975 0.00000 0.00000 -0.00013 -0.00013 2.39962 D11 0.31736 0.00000 0.00000 -0.00013 -0.00013 0.31723 D12 1.75497 0.00000 0.00000 0.00010 0.00010 1.75507 D13 -2.39973 0.00000 0.00000 0.00011 0.00011 -2.39962 D14 -0.31733 0.00000 0.00000 0.00010 0.00010 -0.31723 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.986355D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,6) 1.104 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0 ! ! R9 R(3,9) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5625 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4674 -DE/DX = 0.0 ! ! A3 A(4,1,8) 116.9173 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.47 -DE/DX = 0.0 ! ! A6 A(5,2,9) 116.9183 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.9156 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.4477 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4434 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7765 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.7751 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4121 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0622 -DE/DX = 0.0 ! ! A14 A(2,9,3) 104.0606 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 177.2071 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -177.1976 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -11.3732 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 170.9359 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 11.3682 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) -170.9442 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -100.5479 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 137.4953 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 18.1834 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 100.5526 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -137.4943 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -18.1816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C3H4O2|XP715|08-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-2.07430339,0.23219814,0.|C,-2.07 423839,1.56231614,-0.000022|C,-4.19263639,0.89736014,0.062232|H,-1.281 09839,-0.49725686,0.040564|H,-1.28090839,2.29164314,0.040429|H,-4.5899 4839,0.89741214,1.092215|H,-5.00505939,0.89743014,-0.669522|O,-3.36955 239,-0.25358686,-0.129783|O,-3.36939939,2.04827414,-0.12975||Version=E M64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.778e-009|RMSF=6.413e- 006|ZeroPoint=0.068864|Thermal=0.0731143|Dipole=0.233999,-0.0000343,0. 1524656|DipoleDeriv=0.5633744,0.3479637,0.0600052,0.3131459,0.2653917, 0.0288681,0.0544445,0.0926188,-0.1161541,0.563318,-0.3480297,0.0599578 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:15:47 2018.