Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6980. 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 25-Jan-2018 ****************************************** %chk=H:\Transition_state\DIOXOLE_FREQ_1_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13748 0. 0.09384 H -1.95092 0. -0.63704 H -1.53542 0. 1.12389 C 0.98145 -0.66502 0.03158 H 1.77677 -1.3912 0.07251 C 0.98145 0.66502 0.03158 H 1.77677 1.3912 0.07251 O -0.31373 -1.15093 -0.09837 O -0.31373 1.15093 -0.09837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 estimate D2E/DX2 ! ! R2 R(1,3) 1.1042 estimate D2E/DX2 ! ! R3 R(1,8) 1.4283 estimate D2E/DX2 ! ! R4 R(1,9) 1.4283 estimate D2E/DX2 ! ! R5 R(4,5) 1.0777 estimate D2E/DX2 ! ! R6 R(4,6) 1.33 estimate D2E/DX2 ! ! R7 R(4,8) 1.3894 estimate D2E/DX2 ! ! R8 R(6,7) 1.0777 estimate D2E/DX2 ! ! R9 R(6,9) 1.3894 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8163 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.8191 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.8191 estimate D2E/DX2 ! ! A4 A(3,1,8) 109.473 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.473 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.3721 estimate D2E/DX2 ! ! A7 A(5,4,6) 132.3606 estimate D2E/DX2 ! ! A8 A(5,4,8) 117.1167 estimate D2E/DX2 ! ! A9 A(6,4,8) 110.4702 estimate D2E/DX2 ! ! A10 A(4,6,7) 132.3606 estimate D2E/DX2 ! ! A11 A(4,6,9) 110.4701 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.1167 estimate D2E/DX2 ! ! A13 A(1,8,4) 104.0766 estimate D2E/DX2 ! ! A14 A(1,9,6) 104.0766 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 137.5613 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -100.5616 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 18.1962 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -137.5613 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 100.5616 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -18.1962 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 177.2169 estimate D2E/DX2 ! ! D9 D(8,4,6,7) -177.2169 estimate D2E/DX2 ! ! D10 D(8,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 170.9255 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -11.3846 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 11.3846 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -170.9255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137477 0.000000 0.093843 2 1 0 -1.950923 0.000000 -0.637040 3 1 0 -1.535424 0.000000 1.123892 4 6 0 0.981451 -0.665020 0.031576 5 1 0 1.776767 -1.391201 0.072505 6 6 0 0.981452 0.665020 0.031576 7 1 0 1.776768 1.391200 0.072505 8 8 0 -0.313734 -1.150927 -0.098365 9 8 0 -0.313733 1.150927 -0.098365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093565 0.000000 3 H 1.104248 1.809287 0.000000 4 C 2.221708 3.080279 2.823130 0.000000 5 H 3.229352 4.041605 3.743189 1.077748 0.000000 6 C 2.221709 3.080280 2.823131 1.330040 2.205050 7 H 3.229352 4.041605 3.743190 2.205050 2.782401 8 O 1.428331 2.072484 2.076312 1.389422 2.111190 9 O 1.428332 2.072485 2.076313 2.234290 3.295725 6 7 8 9 6 C 0.000000 7 H 1.077748 0.000000 8 O 2.234291 3.295725 0.000000 9 O 1.389422 2.111190 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 1.137477 -0.000005 0.093843 2 1 0 1.950923 -0.000008 -0.637040 3 1 0 1.535424 -0.000007 1.123892 4 6 0 -0.981448 0.665024 0.031576 5 1 0 -1.776761 1.391209 0.072505 6 6 0 -0.981455 -0.665016 0.031576 7 1 0 -1.776774 -1.391192 0.072505 8 8 0 0.313739 1.150926 -0.098365 9 8 0 0.313728 -1.150928 -0.098365 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9456784 8.5635194 4.5423716 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.149520410274 -0.000009222389 0.177337967325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.149520410274 -0.000009222389 0.177337967325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.149520410274 -0.000009222389 0.177337967325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.149520410274 -0.000009222389 0.177337967325 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.686710574151 -0.000015782048 -1.203830737856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.686710574151 -0.000015782048 -1.203830737856 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.901531255670 -0.000012431448 2.123848480778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.901531255670 -0.000012431448 2.123848480778 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.854667842247 1.256713537607 0.059670390209 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.854667842247 1.256713537607 0.059670390209 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.854667842247 1.256713537607 0.059670390209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.854667842247 1.256713537607 0.059670390209 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.357591415384 2.629003163957 0.137014991102 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.357591415384 2.629003163957 0.137014991102 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.854680457465 -1.256697808146 0.059670390209 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 C6 Shell 16 SP 3 bf 38 - 41 -1.854680457465 -1.256697808146 0.059670390209 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 C6 Shell 17 SP 1 bf 42 - 45 -1.854680457465 -1.256697808146 0.059670390209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.854680457465 -1.256697808146 0.059670390209 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.357615742497 -2.628972717854 0.137014991102 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 -3.357615742497 -2.628972717854 0.137014991102 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592881017525 2.174934249230 -0.185882513224 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 0.592881017525 2.174934249230 -0.185882513224 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 0.592881017525 2.174934249230 -0.185882513224 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592881017525 2.174934249230 -0.185882513224 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592860565561 -2.174939408610 -0.185882513224 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 0.592860565561 -2.174939408610 -0.185882513224 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 0.592860565561 -2.174939408610 -0.185882513224 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592860565561 -2.174939408610 -0.185882513224 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 177.6496480000 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) = -267.110475028 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -- -19.17680 -19.17680 -10.29299 -10.23502 -10.23412 Alpha occ. eigenvalues -- -1.10919 -1.01355 -0.76949 -0.65018 -0.61299 Alpha occ. eigenvalues -- -0.53934 -0.50500 -0.45230 -0.44174 -0.38848 Alpha occ. eigenvalues -- -0.36708 -0.35245 -0.33763 -0.19595 Alpha virt. eigenvalues -- 0.03799 0.11537 0.11932 0.13097 0.14074 Alpha virt. eigenvalues -- 0.16667 0.16674 0.19463 0.32387 0.39155 Alpha virt. eigenvalues -- 0.48312 0.51815 0.53319 0.54514 0.58037 Alpha virt. eigenvalues -- 0.60472 0.62303 0.66827 0.72894 0.80934 Alpha virt. eigenvalues -- 0.82787 0.83225 0.86894 0.89887 0.95998 Alpha virt. eigenvalues -- 1.00736 1.03422 1.05743 1.06099 1.15348 Alpha virt. eigenvalues -- 1.21359 1.28681 1.39392 1.44128 1.45419 Alpha virt. eigenvalues -- 1.51789 1.57130 1.68618 1.71622 1.86146 Alpha virt. eigenvalues -- 1.91108 1.93662 1.97867 1.99258 2.06367 Alpha virt. eigenvalues -- 2.14212 2.18773 2.24242 2.26741 2.37782 Alpha virt. eigenvalues -- 2.42043 2.52263 2.55118 2.68955 2.71564 Alpha virt. eigenvalues -- 2.72803 2.86833 2.90563 3.10266 3.91095 Alpha virt. eigenvalues -- 4.03015 4.14605 4.29380 4.33739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17680 -19.17680 -10.29299 -10.23502 -10.23412 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00036 0.04864 -0.00046 0.00000 3 2PX 0.00000 -0.00027 -0.00102 -0.00016 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00002 -0.00280 -0.01355 0.00267 0.00000 7 3PX 0.00000 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00001 0.00000 0.00000 -0.00029 9 3PZ 0.00000 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00000 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00881 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 0.00003 16 2 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 17 2S 0.00000 0.00014 0.00235 0.00036 0.00000 18 3 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 19 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S 0.00001 -0.00001 -0.00009 0.70181 0.70215 21 2S 0.00017 0.00023 -0.00034 0.03427 0.03497 22 2PX 0.00030 0.00020 0.00006 0.00077 0.00077 23 2PY 0.00008 0.00013 0.00015 0.00043 -0.00010 24 2PZ -0.00003 -0.00003 0.00000 -0.00003 -0.00006 25 3S -0.00176 -0.00116 0.00055 -0.00469 -0.01146 26 3PX -0.00163 -0.00042 0.00114 -0.00018 0.00016 27 3PY -0.00015 -0.00050 -0.00080 -0.00012 0.00279 28 3PZ 0.00015 0.00009 0.00001 -0.00005 0.00001 29 4XX 0.00012 0.00005 0.00018 -0.00652 -0.00617 30 4YY 0.00014 -0.00003 -0.00001 -0.00659 -0.00628 31 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 -0.00680 32 4XY 0.00004 0.00010 -0.00002 0.00002 -0.00004 33 4XZ -0.00001 0.00000 0.00001 -0.00005 -0.00006 34 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 35 5 H 1S -0.00001 0.00012 0.00008 -0.00043 -0.00031 36 2S -0.00027 0.00011 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0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00165 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 0.53903 72 2PY 0.00000 0.66481 73 2PZ 0.00000 0.00000 0.82408 74 3S 0.00000 0.00000 0.00000 0.73081 75 3PX 0.13998 0.00000 0.00000 0.00000 0.14725 76 3PY 0.00000 0.21215 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29535 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00792 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 0.27094 77 3PZ 0.00000 0.42620 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71048 3 2PX 0.67250 4 2PY 0.53021 5 2PZ 0.77984 6 3S 0.45861 7 3PX 0.18299 8 3PY 0.09880 9 3PZ 0.29817 10 4XX 0.00614 11 4YY 0.00366 12 4ZZ 0.00865 13 4XY 0.02467 14 4XZ 0.02008 15 4YZ 0.01136 16 2 H 1S 0.53966 17 2S 0.30149 18 3 H 1S 0.53970 19 2S 0.32569 20 4 C 1S 1.99165 21 2S 0.70768 22 2PX 0.62593 23 2PY 0.77082 24 2PZ 0.64295 25 3S 0.44882 26 3PX 0.11633 27 3PY 0.16236 28 3PZ 0.43846 29 4XX 0.01388 30 4YY 0.00861 31 4ZZ -0.02628 32 4XY 0.02045 33 4XZ 0.00897 34 4YZ 0.00898 35 5 H 1S 0.52736 36 2S 0.30779 37 6 C 1S 1.99165 38 2S 0.70768 39 2PX 0.62593 40 2PY 0.77081 41 2PZ 0.64295 42 3S 0.44882 43 3PX 0.11633 44 3PY 0.16236 45 3PZ 0.43846 46 4XX 0.01388 47 4YY 0.00861 48 4ZZ -0.02628 49 4XY 0.02045 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52736 53 2S 0.30779 54 8 O 1S 1.99238 55 2S 0.90230 56 2PX 0.81748 57 2PY 0.96246 58 2PZ 1.13053 59 3S 1.00066 60 3PX 0.40396 61 3PY 0.56017 62 3PZ 0.68731 63 4XX 0.01031 64 4YY -0.00010 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90230 71 2PX 0.81748 72 2PY 0.96246 73 2PZ 1.13053 74 3S 1.00066 75 3PX 0.40396 76 3PY 0.56017 77 3PZ 0.68731 78 4XX 0.01031 79 4YY -0.00010 80 4ZZ -0.01418 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655129 0.370592 0.352004 -0.060646 0.006358 -0.060646 2 H 0.370592 0.593344 -0.067173 0.004557 -0.000196 0.004557 3 H 0.352004 -0.067173 0.673767 0.007479 -0.000050 0.007479 4 C -0.060646 0.004557 0.007479 4.824393 0.372579 0.629508 5 H 0.006358 -0.000196 -0.000050 0.372579 0.529494 -0.041964 6 C -0.060646 0.004557 0.007479 0.629508 -0.041964 4.824393 7 H 0.006358 -0.000196 -0.000050 -0.041964 0.000937 0.372579 8 O 0.264467 -0.032167 -0.054030 0.249750 -0.034693 -0.046059 9 O 0.264467 -0.032167 -0.054030 -0.046059 0.002684 0.249750 7 8 9 1 C 0.006358 0.264467 0.264467 2 H -0.000196 -0.032167 -0.032167 3 H -0.000050 -0.054030 -0.054030 4 C -0.041964 0.249750 -0.046059 5 H 0.000937 -0.034693 0.002684 6 C 0.372579 -0.046059 0.249750 7 H 0.529493 0.002684 -0.034693 8 O 0.002684 8.165776 -0.042784 9 O -0.034693 -0.042784 8.165777 Mulliken charges: 1 1 C 0.201918 2 H 0.158851 3 H 0.134607 4 C 0.060403 5 H 0.164852 6 C 0.060403 7 H 0.164852 8 O -0.472943 9 O -0.472944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495376 4 C 0.225255 6 C 0.225256 8 O -0.472943 9 O -0.472944 Electronic spatial extent (au): = 296.4701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5943 Y= 0.0000 Z= 0.3888 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0255 YY= -30.8697 ZZ= -29.5586 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7925 YY= -3.0518 ZZ= -1.7407 XY= 0.0000 XZ= -0.1001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0776 YYY= 0.0001 ZZZ= -0.8354 XYY= -6.2891 XXY= -0.0001 XXZ= -0.3929 XZZ= 3.2660 YZZ= 0.0000 YYZ= 0.3643 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6197 YYYY= -155.0318 ZZZZ= -35.1791 XXXY= 0.0001 XXXZ= -3.0497 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.1118 ZZZY= 0.0000 XXYY= -46.7950 XXZZ= -36.6760 YYZZ= -32.2811 XXYZ= 0.0000 YYXZ= -0.0880 ZZXY= 0.0000 N-N= 1.776496480000D+02 E-N=-9.803049942520D+02 KE= 2.647876360133D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176800 29.026888 2 O -19.176797 29.027164 3 O -10.292991 15.888577 4 O -10.235021 15.873827 5 O -10.234119 15.887472 6 O -1.109190 2.289799 7 O -1.013546 2.786471 8 O -0.769490 1.766937 9 O -0.650182 1.924535 10 O -0.612993 1.765227 11 O -0.539345 1.343992 12 O -0.504998 1.277896 13 O -0.452298 1.631088 14 O -0.441735 1.748305 15 O -0.388482 2.035402 16 O -0.367076 2.411820 17 O -0.352450 1.370476 18 O -0.337625 2.362693 19 O -0.195945 1.975248 20 V 0.037990 1.654201 21 V 0.115371 1.815506 22 V 0.119324 1.055085 23 V 0.130966 1.300800 24 V 0.140745 1.863386 25 V 0.166671 1.208461 26 V 0.166737 1.453034 27 V 0.194628 2.515602 28 V 0.323867 1.770863 29 V 0.391549 2.407357 30 V 0.483121 1.803520 31 V 0.518150 2.099204 32 V 0.533186 2.401364 33 V 0.545145 2.661013 34 V 0.580375 1.854059 35 V 0.604717 2.569606 36 V 0.623030 2.168027 37 V 0.668270 2.010264 38 V 0.728936 2.129372 39 V 0.809341 2.682158 40 V 0.827870 2.796746 41 V 0.832248 2.632398 42 V 0.868940 2.434195 43 V 0.898872 2.692144 44 V 0.959981 3.298745 45 V 1.007365 2.513158 46 V 1.034224 2.492449 47 V 1.057428 3.079734 48 V 1.060986 2.781167 49 V 1.153482 2.736195 50 V 1.213589 2.664522 51 V 1.286809 3.093755 52 V 1.393922 2.491873 53 V 1.441281 2.704860 54 V 1.454185 2.736333 55 V 1.517893 2.852492 56 V 1.571301 2.711995 57 V 1.686183 2.816410 58 V 1.716221 2.747266 59 V 1.861459 3.319381 60 V 1.911076 3.616317 61 V 1.936625 3.620851 62 V 1.978667 3.838866 63 V 1.992578 3.555910 64 V 2.063671 3.602162 65 V 2.142118 3.556844 66 V 2.187728 3.892010 67 V 2.242422 3.530732 68 V 2.267407 3.590161 69 V 2.377823 3.636971 70 V 2.420434 3.728422 71 V 2.522629 3.775763 72 V 2.551178 4.350416 73 V 2.689554 4.424303 74 V 2.715639 4.283333 75 V 2.728031 4.875004 76 V 2.868327 4.608804 77 V 2.905632 4.702867 78 V 3.102660 4.775584 79 V 3.910946 10.626056 80 V 4.030149 11.038030 81 V 4.146051 10.298454 82 V 4.293802 10.138348 83 V 4.337390 10.003779 Total kinetic energy from orbitals= 2.647876360133D+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 0.000264213 0.000000147 0.000107388 2 1 0.000234380 0.000000062 -0.000079979 3 1 0.000215247 0.000000045 -0.000106196 4 6 -0.000358700 0.000601718 -0.000002633 5 1 0.000098731 -0.000605775 -0.000008936 6 6 -0.000359522 -0.000602433 -0.000002669 7 1 0.000099079 0.000606098 -0.000008923 8 8 -0.000096509 -0.000093059 0.000050967 9 8 -0.000096918 0.000093197 0.000050981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606098 RMS 0.000270699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481161 RMS 0.000213228 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 --- 0.01533 0.02290 0.02554 0.02806 0.07627 Eigenvalues --- 0.10016 0.11710 0.12019 0.15982 0.15988 Eigenvalues --- 0.22274 0.23252 0.33217 0.34404 0.36268 Eigenvalues --- 0.36268 0.38336 0.39677 0.44719 0.46923 Eigenvalues --- 0.56702 RFO step: Lambda=-7.41951222D-06 EMin= 1.53316294D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00151324 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 -0.00012 0.00000 -0.00035 -0.00035 2.06619 R2 2.08673 -0.00018 0.00000 -0.00053 -0.00053 2.08619 R3 2.69915 -0.00026 0.00000 -0.00067 -0.00067 2.69849 R4 2.69916 -0.00026 0.00000 -0.00067 -0.00067 2.69849 R5 2.03665 0.00048 0.00000 0.00133 0.00133 2.03797 R6 2.51341 0.00016 0.00000 0.00030 0.00030 2.51371 R7 2.62563 -0.00019 0.00000 -0.00039 -0.00039 2.62524 R8 2.03665 0.00048 0.00000 0.00133 0.00133 2.03797 R9 2.62563 -0.00019 0.00000 -0.00039 -0.00039 2.62524 A1 1.93411 0.00019 0.00000 0.00161 0.00161 1.93572 A2 1.91670 -0.00016 0.00000 -0.00098 -0.00098 1.91573 A3 1.91671 -0.00016 0.00000 -0.00098 -0.00098 1.91573 A4 1.91066 -0.00011 0.00000 -0.00050 -0.00050 1.91016 A5 1.91066 -0.00011 0.00000 -0.00051 -0.00051 1.91016 A6 1.87400 0.00036 0.00000 0.00134 0.00134 1.87534 A7 2.31013 0.00038 0.00000 0.00232 0.00233 2.31245 A8 2.04407 -0.00040 0.00000 -0.00254 -0.00254 2.04154 A9 1.92807 0.00002 0.00000 0.00021 0.00021 1.92828 A10 2.31013 0.00038 0.00000 0.00232 0.00232 2.31245 A11 1.92807 0.00002 0.00000 0.00021 0.00021 1.92828 A12 2.04407 -0.00040 0.00000 -0.00254 -0.00254 2.04154 A13 1.81648 -0.00020 0.00000 -0.00082 -0.00082 1.81566 A14 1.81648 -0.00020 0.00000 -0.00082 -0.00082 1.81565 D1 2.40090 -0.00005 0.00000 -0.00114 -0.00114 2.39975 D2 -1.75513 0.00002 0.00000 -0.00010 -0.00010 -1.75523 D3 0.31758 0.00003 0.00000 -0.00021 -0.00021 0.31738 D4 -2.40090 0.00005 0.00000 0.00114 0.00114 -2.39975 D5 1.75513 -0.00002 0.00000 0.00010 0.00010 1.75523 D6 -0.31758 -0.00003 0.00000 0.00021 0.00021 -0.31738 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09302 0.00000 0.00000 -0.00008 -0.00008 3.09294 D9 -3.09302 0.00000 0.00000 0.00008 0.00008 -3.09294 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98321 0.00001 0.00000 0.00022 0.00022 2.98344 D12 -0.19870 0.00003 0.00000 0.00030 0.00030 -0.19840 D13 0.19870 -0.00003 0.00000 -0.00030 -0.00030 0.19840 D14 -2.98321 -0.00001 0.00000 -0.00022 -0.00022 -2.98344 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-3.709779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136624 0.000000 0.094015 2 1 0 -1.949060 0.000000 -0.637713 3 1 0 -1.534040 0.000000 1.123967 4 6 0 0.981065 -0.665099 0.031647 5 1 0 1.775221 -1.393603 0.072307 6 6 0 0.981066 0.665098 0.031647 7 1 0 1.775221 1.393602 0.072307 8 8 0 -0.313851 -1.151210 -0.098025 9 8 0 -0.313851 1.151210 -0.098025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093379 0.000000 3 H 1.103966 1.809906 0.000000 4 C 2.220553 3.078317 2.821574 0.000000 5 H 3.228226 4.039372 3.741568 1.078450 0.000000 6 C 2.220553 3.078317 2.821573 1.330197 2.206941 7 H 3.228226 4.039372 3.741567 2.206940 2.787205 8 O 1.427978 2.071342 2.075431 1.389218 2.109973 9 O 1.427978 2.071342 2.075430 2.234413 3.296863 6 7 8 9 6 C 0.000000 7 H 1.078450 0.000000 8 O 2.234412 3.296862 0.000000 9 O 1.389218 2.109973 2.302420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136592 0.000002 0.093848 2 1 0 1.949028 0.000004 -0.637879 3 1 0 1.534008 0.000003 1.123801 4 6 0 -0.981099 0.665097 0.031481 5 1 0 -1.775256 1.393599 0.072140 6 6 0 -0.981096 -0.665101 0.031481 7 1 0 -1.775250 -1.393606 0.072140 8 8 0 0.313816 1.151210 -0.098191 9 8 0 0.313821 -1.151209 -0.098191 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9555401 8.5582380 4.5433912 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6696188872 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: "H:\Transition_state\DIOXOLE_FREQ_1_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000031 -0.000003 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) = -267.110478718 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294333 0.000000100 -0.000011068 2 1 -0.000014985 -0.000000051 0.000007979 3 1 0.000024996 -0.000000052 -0.000005682 4 6 0.000228394 0.000133414 0.000018920 5 1 -0.000081056 -0.000044541 -0.000009173 6 6 0.000228410 -0.000133152 0.000018920 7 1 -0.000081066 0.000044511 -0.000009172 8 8 -0.000005332 0.000070965 -0.000005367 9 8 -0.000005029 -0.000071195 -0.000005356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294333 RMS 0.000097329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192902 RMS 0.000071686 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-03 DXNew= 5.0454D-01 1.9009D-02 Trust test= 9.95D-01 RLast= 6.34D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01537 0.02290 0.02555 0.02807 0.07659 Eigenvalues --- 0.09490 0.11717 0.12025 0.12655 0.15982 Eigenvalues --- 0.22275 0.27475 0.33194 0.34428 0.36268 Eigenvalues --- 0.37255 0.38784 0.39681 0.44720 0.49843 Eigenvalues --- 0.57840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.68195680D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99479 0.00521 Iteration 1 RMS(Cart)= 0.00042494 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00001 0.00000 -0.00002 -0.00002 2.06617 R2 2.08619 -0.00001 0.00000 -0.00010 -0.00010 2.08609 R3 2.69849 0.00003 0.00000 0.00000 0.00001 2.69849 R4 2.69849 0.00003 0.00000 0.00000 0.00001 2.69849 R5 2.03797 -0.00003 -0.00001 0.00007 0.00006 2.03803 R6 2.51371 -0.00009 0.00000 -0.00013 -0.00013 2.51358 R7 2.62524 0.00014 0.00000 0.00024 0.00024 2.62548 R8 2.03797 -0.00003 -0.00001 0.00007 0.00006 2.03803 R9 2.62524 0.00014 0.00000 0.00024 0.00024 2.62548 A1 1.93572 0.00000 -0.00001 0.00035 0.00034 1.93606 A2 1.91573 0.00007 0.00001 0.00023 0.00024 1.91596 A3 1.91573 0.00007 0.00001 0.00023 0.00024 1.91596 A4 1.91016 0.00003 0.00000 -0.00008 -0.00008 1.91008 A5 1.91016 0.00003 0.00000 -0.00008 -0.00008 1.91008 A6 1.87534 -0.00019 -0.00001 -0.00069 -0.00070 1.87464 A7 2.31245 0.00012 -0.00001 0.00094 0.00093 2.31338 A8 2.04154 -0.00006 0.00001 -0.00072 -0.00070 2.04083 A9 1.92828 -0.00005 0.00000 -0.00023 -0.00023 1.92805 A10 2.31245 0.00012 -0.00001 0.00094 0.00093 2.31338 A11 1.92828 -0.00005 0.00000 -0.00023 -0.00023 1.92805 A12 2.04154 -0.00006 0.00001 -0.00072 -0.00070 2.04083 A13 1.81566 0.00015 0.00000 0.00057 0.00057 1.81623 A14 1.81565 0.00015 0.00000 0.00057 0.00057 1.81623 D1 2.39975 -0.00002 0.00001 0.00002 0.00002 2.39978 D2 -1.75523 0.00004 0.00000 0.00055 0.00055 -1.75468 D3 0.31738 -0.00002 0.00000 0.00002 0.00002 0.31739 D4 -2.39975 0.00002 -0.00001 -0.00002 -0.00002 -2.39978 D5 1.75523 -0.00004 0.00000 -0.00055 -0.00055 1.75468 D6 -0.31738 0.00002 0.00000 -0.00002 -0.00002 -0.31739 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09294 -0.00001 0.00000 -0.00018 -0.00018 3.09276 D9 -3.09294 0.00001 0.00000 0.00018 0.00018 -3.09276 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98344 -0.00001 0.00000 0.00001 0.00001 2.98345 D12 -0.19840 -0.00001 0.00000 -0.00009 -0.00009 -0.19849 D13 0.19840 0.00001 0.00000 0.00009 0.00009 0.19849 D14 -2.98344 0.00001 0.00000 -0.00001 -0.00001 -2.98345 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.952562D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0784 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3302 -DE/DX = -0.0001 ! ! R7 R(4,8) 1.3892 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3892 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.9085 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.763 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 109.763 -DE/DX = 0.0001 ! ! A4 A(3,1,8) 109.4441 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.444 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4491 -DE/DX = -0.0002 ! ! A7 A(5,4,6) 132.4938 -DE/DX = 0.0001 ! ! A8 A(5,4,8) 116.9714 -DE/DX = -0.0001 ! ! A9 A(6,4,8) 110.4822 -DE/DX = -0.0001 ! ! A10 A(4,6,7) 132.4938 -DE/DX = 0.0001 ! ! A11 A(4,6,9) 110.4823 -DE/DX = -0.0001 ! ! A12 A(7,6,9) 116.9714 -DE/DX = -0.0001 ! ! A13 A(1,8,4) 104.0294 -DE/DX = 0.0002 ! ! A14 A(1,9,6) 104.0294 -DE/DX = 0.0002 ! ! D1 D(2,1,8,4) 137.4958 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -100.5672 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 18.1843 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -137.4958 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 100.5672 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -18.1843 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 177.2124 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -177.2124 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 170.9383 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -11.3677 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 11.3677 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -170.9383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136624 0.000000 0.094015 2 1 0 -1.949060 0.000000 -0.637713 3 1 0 -1.534040 0.000000 1.123967 4 6 0 0.981065 -0.665099 0.031647 5 1 0 1.775221 -1.393603 0.072307 6 6 0 0.981066 0.665098 0.031647 7 1 0 1.775221 1.393602 0.072307 8 8 0 -0.313851 -1.151210 -0.098025 9 8 0 -0.313851 1.151210 -0.098025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093379 0.000000 3 H 1.103966 1.809906 0.000000 4 C 2.220553 3.078317 2.821574 0.000000 5 H 3.228226 4.039372 3.741568 1.078450 0.000000 6 C 2.220553 3.078317 2.821573 1.330197 2.206941 7 H 3.228226 4.039372 3.741567 2.206940 2.787205 8 O 1.427978 2.071342 2.075431 1.389218 2.109973 9 O 1.427978 2.071342 2.075430 2.234413 3.296863 6 7 8 9 6 C 0.000000 7 H 1.078450 0.000000 8 O 2.234412 3.296862 0.000000 9 O 1.389218 2.109973 2.302420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136592 0.000002 0.093848 2 1 0 1.949028 0.000004 -0.637879 3 1 0 1.534008 0.000003 1.123801 4 6 0 -0.981099 0.665097 0.031481 5 1 0 -1.775256 1.393599 0.072140 6 6 0 -0.981096 -0.665101 0.031481 7 1 0 -1.775250 -1.393606 0.072140 8 8 0 0.313816 1.151210 -0.098191 9 8 0 0.313821 -1.151209 -0.098191 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9555401 8.5582380 4.5433912 ********************************************************************** 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 -- -19.17683 -19.17682 -10.29284 -10.23515 -10.23425 Alpha occ. eigenvalues -- -1.10941 -1.01380 -0.76944 -0.65012 -0.61310 Alpha occ. eigenvalues -- -0.53939 -0.50521 -0.45210 -0.44140 -0.38867 Alpha occ. eigenvalues -- -0.36729 -0.35246 -0.33781 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11568 0.11925 0.13069 0.14111 Alpha virt. eigenvalues -- 0.16661 0.16673 0.19460 0.32420 0.39141 Alpha virt. eigenvalues -- 0.48298 0.51817 0.53327 0.54526 0.58044 Alpha virt. eigenvalues -- 0.60439 0.62294 0.66864 0.72936 0.80967 Alpha virt. eigenvalues -- 0.82771 0.83256 0.86846 0.89887 0.95997 Alpha virt. eigenvalues -- 1.00706 1.03424 1.05741 1.05995 1.15356 Alpha virt. eigenvalues -- 1.21353 1.28690 1.39380 1.44145 1.45425 Alpha virt. eigenvalues -- 1.51809 1.57109 1.68565 1.71625 1.86142 Alpha virt. eigenvalues -- 1.91073 1.93752 1.97962 1.99325 2.06418 Alpha virt. eigenvalues -- 2.14229 2.18761 2.24264 2.26748 2.37813 Alpha virt. eigenvalues -- 2.42053 2.52278 2.55178 2.68936 2.71556 Alpha virt. eigenvalues -- 2.72830 2.86896 2.90455 3.10284 3.91129 Alpha virt. eigenvalues -- 4.02968 4.14605 4.29390 4.33724 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17682 -10.29284 -10.23515 -10.23425 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00005 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00001 0.00076 0.00059 -0.00191 0.00000 8 3PY -0.00119 0.00002 0.00000 0.00000 0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 17 2S 0.00000 0.00014 0.00236 0.00035 0.00000 18 3 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 19 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S 0.00001 -0.00001 -0.00009 0.70185 -0.70211 21 2S 0.00017 0.00022 -0.00034 0.03427 -0.03497 22 2PX 0.00030 0.00020 0.00006 0.00078 -0.00077 23 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 24 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 25 3S -0.00178 -0.00113 0.00055 -0.00469 0.01146 26 3PX -0.00163 -0.00039 0.00114 -0.00018 -0.00015 27 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 28 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 29 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 30 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 31 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 32 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 33 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 34 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 35 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 36 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 37 6 C 1S -0.00001 -0.00001 -0.00009 0.70177 0.70219 38 2S -0.00017 0.00023 -0.00034 0.03426 0.03497 39 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 40 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 41 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 42 3S 0.00173 -0.00120 0.00055 -0.00468 -0.01146 43 3PX 0.00161 -0.00046 0.00114 -0.00018 0.00015 44 3PY -0.00014 0.00051 0.00080 0.00011 -0.00280 45 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 46 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 47 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 48 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 49 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 50 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 51 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 52 7 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 53 2S 0.00027 0.00011 0.00066 0.00115 0.00121 54 8 O 1S 0.71536 0.68830 -0.00007 0.00004 0.00005 55 2S 0.01853 0.01795 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 57 2PY -0.00065 -0.00060 -0.00001 -0.00007 -0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00953 0.00870 0.00123 -0.00178 -0.00047 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00074 61 3PY -0.00025 -0.00032 0.00046 0.00099 -0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00591 -0.00566 -0.00023 -0.00019 0.00051 64 4YY -0.00591 -0.00572 -0.00054 0.00014 0.00013 65 4ZZ -0.00589 -0.00560 0.00010 0.00041 -0.00020 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ 0.00001 0.00001 0.00011 0.00010 -0.00004 69 9 O 1S -0.68829 0.71538 -0.00007 0.00004 -0.00005 70 2S -0.01783 0.01865 0.00000 0.00043 0.00011 71 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 72 2PY -0.00063 0.00063 0.00001 0.00007 -0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00919 0.00906 0.00123 -0.00178 0.00047 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00074 76 3PY -0.00024 0.00032 -0.00046 -0.00099 -0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00568 -0.00589 -0.00023 -0.00019 -0.00051 79 4YY 0.00568 -0.00595 -0.00054 0.00014 -0.00013 80 4ZZ 0.00567 -0.00582 0.00010 0.00041 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 83 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10941 -1.01380 -0.76944 -0.65012 -0.61310 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26933 0.00000 3 2PX -0.08471 0.00000 -0.01030 0.08628 0.00000 4 2PY 0.00000 0.12693 0.00000 0.00000 0.21817 5 2PZ -0.01568 0.00000 0.01363 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16666 0.25460 0.00000 7 3PX 0.01158 0.00000 -0.01387 0.03054 0.00000 8 3PY 0.00000 0.00552 0.00000 0.00000 0.05639 9 3PZ 0.00606 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00799 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01822 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00690 16 2 H 1S 0.02422 0.00000 -0.07773 0.11910 0.00000 17 2S 0.00246 0.00000 -0.01671 0.03982 0.00000 18 3 H 1S 0.02494 0.00000 -0.06700 0.11627 0.00000 19 2S -0.00168 0.00000 -0.01242 0.03105 0.00000 20 4 C 1S -0.05892 -0.04451 -0.13164 -0.06782 0.09894 21 2S 0.10886 0.08523 0.26494 0.13714 -0.20539 22 2PX 0.07567 0.07495 -0.00348 -0.11509 0.00282 23 2PY -0.00967 0.04794 -0.08110 -0.16435 -0.14870 24 2PZ -0.00607 -0.00653 -0.00351 0.01957 0.00551 25 3S 0.03816 -0.01285 0.17510 0.10881 -0.17885 26 3PX -0.00537 -0.03697 -0.01210 -0.03220 0.02019 27 3PY 0.00229 0.02732 -0.00857 -0.02793 -0.03955 28 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 29 4XX 0.01171 0.01444 -0.00541 -0.01367 -0.00551 30 4YY -0.00128 -0.00834 0.00770 0.00667 0.00352 31 4ZZ -0.00926 -0.00681 -0.01406 -0.00432 0.01076 32 4XY 0.00253 0.00747 -0.00279 -0.01217 0.00197 33 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0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71048 3 2PX 0.67257 4 2PY 0.53053 5 2PZ 0.78002 6 3S 0.45825 7 3PX 0.18297 8 3PY 0.09870 9 3PZ 0.29807 10 4XX 0.00609 11 4YY 0.00371 12 4ZZ 0.00870 13 4XY 0.02468 14 4XZ 0.02007 15 4YZ 0.01139 16 2 H 1S 0.53976 17 2S 0.30148 18 3 H 1S 0.53980 19 2S 0.32556 20 4 C 1S 1.99165 21 2S 0.70766 22 2PX 0.62570 23 2PY 0.77071 24 2PZ 0.64299 25 3S 0.44905 26 3PX 0.11659 27 3PY 0.16237 28 3PZ 0.43848 29 4XX 0.01381 30 4YY 0.00870 31 4ZZ -0.02627 32 4XY 0.02046 33 4XZ 0.00897 34 4YZ 0.00898 35 5 H 1S 0.52713 36 2S 0.30804 37 6 C 1S 1.99165 38 2S 0.70766 39 2PX 0.62570 40 2PY 0.77071 41 2PZ 0.64299 42 3S 0.44905 43 3PX 0.11659 44 3PY 0.16237 45 3PZ 0.43848 46 4XX 0.01381 47 4YY 0.00870 48 4ZZ -0.02627 49 4XY 0.02046 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52713 53 2S 0.30804 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81774 57 2PY 0.96224 58 2PZ 1.13061 59 3S 1.00049 60 3PX 0.40390 61 3PY 0.55990 62 3PZ 0.68725 63 4XX 0.01029 64 4YY -0.00008 65 4ZZ -0.01417 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81774 72 2PY 0.96224 73 2PZ 1.13061 74 3S 1.00049 75 3PX 0.40390 76 3PY 0.55990 77 3PZ 0.68725 78 4XX 0.01029 79 4YY -0.00008 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 4.655353 0.370666 0.352144 -0.060766 0.006384 -0.060766 2 H 0.370666 0.593346 -0.066994 0.004582 -0.000198 0.004582 3 H 0.352144 -0.066994 0.673612 0.007498 -0.000051 0.007498 4 C -0.060766 0.004582 0.007498 4.824697 0.372537 0.629470 5 H 0.006384 -0.000198 -0.000051 0.372537 0.529513 -0.041826 6 C -0.060766 0.004582 0.007498 0.629470 -0.041826 4.824696 7 H 0.006384 -0.000198 -0.000051 -0.041826 0.000928 0.372537 8 O 0.264389 -0.032274 -0.054145 0.249784 -0.034792 -0.046119 9 O 0.264389 -0.032274 -0.054145 -0.046119 0.002674 0.249784 7 8 9 1 C 0.006384 0.264389 0.264389 2 H -0.000198 -0.032274 -0.032274 3 H -0.000051 -0.054145 -0.054145 4 C -0.041826 0.249784 -0.046119 5 H 0.000928 -0.034792 0.002674 6 C 0.372537 -0.046119 0.249784 7 H 0.529513 0.002674 -0.034792 8 O 0.002674 8.165669 -0.042601 9 O -0.034792 -0.042601 8.165669 Mulliken charges: 1 1 C 0.201823 2 H 0.158762 3 H 0.134634 4 C 0.060143 5 H 0.164831 6 C 0.060144 7 H 0.164831 8 O -0.472584 9 O -0.472584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495218 4 C 0.224975 6 C 0.224975 8 O -0.472584 9 O -0.472584 Electronic spatial extent (au): = 296.4185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3875 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0494 YY= -30.8586 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0369 ZZ= -1.7354 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0907 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.2995 XXY= 0.0000 XXZ= -0.3959 XZZ= 3.2720 YZZ= 0.0000 YYZ= 0.3637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5932 YYYY= -155.0778 ZZZZ= -35.1753 XXXY= 0.0000 XXXZ= -3.0428 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1090 ZZZY= 0.0000 XXYY= -46.7674 XXZZ= -36.6482 YYZZ= -32.2992 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776696188872D+02 E-N=-9.803442700114D+02 KE= 2.647888981730D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176826 29.026875 2 O -19.176823 29.027151 3 O -10.292845 15.888544 4 O -10.235148 15.873857 5 O -10.234248 15.887489 6 O -1.109414 2.289751 7 O -1.013799 2.786142 8 O -0.769438 1.767264 9 O -0.650123 1.926380 10 O -0.613103 1.765620 11 O -0.539388 1.342114 12 O -0.505214 1.277586 13 O -0.452097 1.630595 14 O -0.441405 1.750664 15 O -0.388670 2.033783 16 O -0.367289 2.412282 17 O -0.352459 1.370775 18 O -0.337812 2.361819 19 O -0.195911 1.975757 20 V 0.037971 1.654447 21 V 0.115678 1.810623 22 V 0.119245 1.061590 23 V 0.130690 1.294954 24 V 0.141107 1.861041 25 V 0.166607 1.458153 26 V 0.166733 1.209180 27 V 0.194603 2.514397 28 V 0.324196 1.769896 29 V 0.391415 2.409310 30 V 0.482980 1.804141 31 V 0.518171 2.098299 32 V 0.533267 2.401496 33 V 0.545259 2.661752 34 V 0.580437 1.856594 35 V 0.604387 2.569106 36 V 0.622943 2.167906 37 V 0.668639 2.011778 38 V 0.729365 2.129681 39 V 0.809667 2.683131 40 V 0.827710 2.797113 41 V 0.832557 2.633973 42 V 0.868458 2.432430 43 V 0.898870 2.692291 44 V 0.959974 3.300697 45 V 1.007061 2.502524 46 V 1.034244 2.495555 47 V 1.057411 3.079597 48 V 1.059950 2.785377 49 V 1.153558 2.738159 50 V 1.213529 2.662294 51 V 1.286905 3.092220 52 V 1.393799 2.491799 53 V 1.441455 2.704903 54 V 1.454250 2.736348 55 V 1.518086 2.852068 56 V 1.571088 2.711998 57 V 1.685647 2.815782 58 V 1.716246 2.747073 59 V 1.861418 3.320143 60 V 1.910732 3.619443 61 V 1.937521 3.621763 62 V 1.979621 3.839134 63 V 1.993250 3.555379 64 V 2.064179 3.603177 65 V 2.142290 3.556939 66 V 2.187609 3.889750 67 V 2.242640 3.531650 68 V 2.267482 3.591229 69 V 2.378126 3.637296 70 V 2.420527 3.728299 71 V 2.522778 3.776028 72 V 2.551776 4.351712 73 V 2.689356 4.423469 74 V 2.715563 4.284330 75 V 2.728303 4.875919 76 V 2.868962 4.608895 77 V 2.904546 4.700633 78 V 3.102839 4.777285 79 V 3.911287 10.626464 80 V 4.029682 11.036950 81 V 4.146045 10.299615 82 V 4.293902 10.139286 83 V 4.337243 10.003906 Total kinetic energy from orbitals= 2.647888981730D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|ZWL115|25-J an-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.13662 42648,0.0000000506,0.094014886|H,-1.9490601016,0.0000004642,-0.6377130 272|H,-1.534040234,0.0000003836,1.1239672789|C,0.9810654376,-0.6650991 286,0.0316470653|H,1.7752208398,-1.3936029462,0.072306594|C,0.98106551 77,0.6650982714,0.0316470513|H,1.7752211381,1.3936018753,0.0723066188| O,-0.3138507582,-1.1512099084,-0.0980247681|O,-0.3138505745,1.15120993 8,-0.098024699||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104787|RMS D=5.816e-009|RMSF=9.733e-005|Dipole=0.2339505,0.0000003,0.1524621|Quad rupole=3.5480899,-2.2578445,-1.2902454,-0.0000021,0.0743232,-0.0000001 |PG=C01 [X(C3H4O2)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:43:53 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: "H:\Transition_state\DIOXOLE_FREQ_1_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1366242648,0.0000000506,0.094014886 H,0,-1.9490601016,0.0000004642,-0.6377130272 H,0,-1.534040234,0.0000003836,1.1239672789 C,0,0.9810654376,-0.6650991286,0.0316470653 H,0,1.7752208398,-1.3936029462,0.072306594 C,0,0.9810655177,0.6650982714,0.0316470513 H,0,1.7752211381,1.3936018753,0.0723066188 O,0,-0.3138507582,-1.1512099084,-0.0980247681 O,0,-0.3138505745,1.151209938,-0.098024699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.104 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0784 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3302 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9085 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.763 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.763 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.4441 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.444 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4491 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.4938 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 116.9714 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.4822 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.4938 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.4823 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.9714 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 104.0294 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 104.0294 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 137.4958 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -100.5672 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 18.1843 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -137.4958 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 100.5672 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -18.1843 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 177.2124 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -177.2124 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 170.9383 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -11.3677 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 11.3677 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -170.9383 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136624 0.000000 0.094015 2 1 0 -1.949060 0.000000 -0.637713 3 1 0 -1.534040 0.000000 1.123967 4 6 0 0.981065 -0.665099 0.031647 5 1 0 1.775221 -1.393603 0.072307 6 6 0 0.981066 0.665098 0.031647 7 1 0 1.775221 1.393602 0.072307 8 8 0 -0.313851 -1.151210 -0.098025 9 8 0 -0.313851 1.151210 -0.098025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093379 0.000000 3 H 1.103966 1.809906 0.000000 4 C 2.220553 3.078317 2.821574 0.000000 5 H 3.228226 4.039372 3.741568 1.078450 0.000000 6 C 2.220553 3.078317 2.821573 1.330197 2.206941 7 H 3.228226 4.039372 3.741567 2.206940 2.787205 8 O 1.427978 2.071342 2.075431 1.389218 2.109973 9 O 1.427978 2.071342 2.075430 2.234413 3.296863 6 7 8 9 6 C 0.000000 7 H 1.078450 0.000000 8 O 2.234412 3.296862 0.000000 9 O 1.389218 2.109973 2.302420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136592 0.000002 0.093848 2 1 0 1.949028 0.000004 -0.637879 3 1 0 1.534008 0.000003 1.123801 4 6 0 -0.981099 0.665097 0.031481 5 1 0 -1.775256 1.393599 0.072140 6 6 0 -0.981096 -0.665101 0.031481 7 1 0 -1.775250 -1.393606 0.072140 8 8 0 0.313816 1.151210 -0.098191 9 8 0 0.313821 -1.151209 -0.098191 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9555401 8.5582380 4.5433912 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.147847464875 0.000004371240 0.177347810047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.147847464875 0.000004371240 0.177347810047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.147847464875 0.000004371240 0.177347810047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.147847464875 0.000004371240 0.177347810047 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.683128697005 0.000006953979 -1.205417549612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.683128697005 0.000006953979 -1.205417549612 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.898854807578 0.000005387660 2.123675762559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.898854807578 0.000005387660 2.123675762559 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.854008861438 1.256850901383 0.059489709368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.854008861438 1.256850901383 0.059489709368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.854008861438 1.256850901383 0.059489709368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.854008861438 1.256850901383 0.059489709368 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.354748095294 2.633520314578 0.136325083297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.354748095294 2.633520314578 0.136325083297 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.854003504143 -1.256857887279 0.059489683031 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 C6 Shell 16 SP 3 bf 38 - 41 -1.854003504143 -1.256857887279 0.059489683031 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 C6 Shell 17 SP 1 bf 42 - 45 -1.854003504143 -1.256857887279 0.059489683031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.854003504143 -1.256857887279 0.059489683031 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.354737116644 -2.633533474286 0.136325130310 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 -3.354737116644 -2.633533474286 0.136325130310 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.593026100709 2.175472507880 -0.185554542843 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 0.593026100709 2.175472507880 -0.185554542843 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 0.593026100709 2.175472507880 -0.185554542843 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.593026100709 2.175472507880 -0.185554542843 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593035288240 -2.175470444629 -0.185554412310 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 0.593035288240 -2.175470444629 -0.185554412310 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 0.593035288240 -2.175470444629 -0.185554412310 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593035288240 -2.175470444629 -0.185554412310 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 177.6696188872 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: "H:\Transition_state\DIOXOLE_FREQ_1_B3LYP.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) = -267.110478718 A.U. after 1 cycles NFock= 1 Conv=0.59D-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= 8.72D-02 8.70D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.86D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.51D-13 1.04D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.74D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 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 -- -19.17683 -19.17682 -10.29284 -10.23515 -10.23425 Alpha occ. eigenvalues -- -1.10941 -1.01380 -0.76944 -0.65012 -0.61310 Alpha occ. eigenvalues -- -0.53939 -0.50521 -0.45210 -0.44140 -0.38867 Alpha occ. eigenvalues -- -0.36729 -0.35246 -0.33781 -0.19591 Alpha virt. eigenvalues -- 0.03797 0.11568 0.11925 0.13069 0.14111 Alpha virt. eigenvalues -- 0.16661 0.16673 0.19460 0.32420 0.39141 Alpha virt. eigenvalues -- 0.48298 0.51817 0.53327 0.54526 0.58044 Alpha virt. eigenvalues -- 0.60439 0.62294 0.66864 0.72936 0.80967 Alpha virt. eigenvalues -- 0.82771 0.83256 0.86846 0.89887 0.95997 Alpha virt. eigenvalues -- 1.00706 1.03424 1.05741 1.05995 1.15356 Alpha virt. eigenvalues -- 1.21353 1.28690 1.39380 1.44145 1.45425 Alpha virt. eigenvalues -- 1.51809 1.57109 1.68565 1.71625 1.86142 Alpha virt. eigenvalues -- 1.91073 1.93752 1.97962 1.99325 2.06418 Alpha virt. eigenvalues -- 2.14229 2.18761 2.24264 2.26748 2.37813 Alpha virt. eigenvalues -- 2.42053 2.52278 2.55178 2.68936 2.71556 Alpha virt. eigenvalues -- 2.72830 2.86896 2.90455 3.10284 3.91129 Alpha virt. eigenvalues -- 4.02968 4.14605 4.29390 4.33724 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17682 -10.29284 -10.23515 -10.23425 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00011 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00003 0.00076 0.00059 -0.00191 0.00000 8 3PY 0.00119 -0.00005 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 17 2S 0.00001 0.00014 0.00236 0.00035 0.00000 18 3 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 19 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 20 4 C 1S -0.00001 -0.00001 -0.00009 0.70175 0.70221 21 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 22 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 23 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 24 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 25 3S 0.00171 -0.00123 0.00055 -0.00468 -0.01146 26 3PX 0.00160 -0.00049 0.00114 -0.00018 0.00015 27 3PY 0.00013 -0.00051 -0.00080 -0.00011 0.00280 28 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 29 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 30 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 31 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 32 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 33 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 34 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 35 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 36 2S 0.00028 0.00010 0.00066 0.00115 0.00121 37 6 C 1S 0.00001 -0.00001 -0.00009 0.70188 -0.70208 38 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 39 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 40 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 41 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 42 3S -0.00180 -0.00110 0.00055 -0.00469 0.01146 43 3PX -0.00163 -0.00036 0.00114 -0.00018 -0.00015 44 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 45 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 46 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 47 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 48 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 49 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 50 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 51 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 52 7 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 53 2S -0.00027 0.00012 0.00066 0.00115 -0.00121 54 8 O 1S -0.67488 0.72804 -0.00007 0.00004 -0.00005 55 2S -0.01748 0.01898 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 -0.00902 0.00923 0.00123 -0.00178 0.00047 60 3PX 0.00026 -0.00012 0.00058 0.00030 0.00074 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 0.00557 -0.00599 -0.00023 -0.00019 -0.00051 64 4YY 0.00557 -0.00605 -0.00054 0.00014 -0.00013 65 4ZZ 0.00556 -0.00593 0.00010 0.00041 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 0.72802 0.67490 -0.00007 0.00004 0.00005 70 2S 0.01886 0.01760 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 0.00969 0.00852 0.00123 -0.00178 -0.00047 75 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00074 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 -0.00601 -0.00555 -0.00023 -0.00019 0.00051 79 4YY -0.00601 -0.00561 -0.00054 0.00014 0.00013 80 4ZZ -0.00599 -0.00549 0.00010 0.00041 -0.00020 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 -- -1.10941 -1.01380 -0.76944 -0.65012 -0.61310 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26933 0.00000 3 2PX -0.08471 0.00000 -0.01030 0.08628 0.00000 4 2PY 0.00000 0.12693 0.00000 0.00000 0.21817 5 2PZ -0.01568 0.00000 0.01363 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16666 0.25460 0.00000 7 3PX 0.01158 0.00000 -0.01387 0.03054 0.00000 8 3PY 0.00000 0.00552 0.00000 0.00000 0.05639 9 3PZ 0.00606 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00799 -0.00234 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00543 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01822 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00690 16 2 H 1S 0.02422 0.00000 -0.07773 0.11910 0.00000 17 2S 0.00246 0.00000 -0.01671 0.03982 0.00000 18 3 H 1S 0.02494 0.00000 -0.06700 0.11627 0.00000 19 2S -0.00168 0.00000 -0.01242 0.03105 0.00000 20 4 C 1S -0.05892 -0.04451 -0.13164 -0.06782 0.09894 21 2S 0.10886 0.08523 0.26494 0.13714 -0.20539 22 2PX 0.07567 0.07495 -0.00348 -0.11509 0.00282 23 2PY -0.00967 0.04794 -0.08110 -0.16435 -0.14870 24 2PZ -0.00607 -0.00653 -0.00351 0.01957 0.00551 25 3S 0.03816 -0.01285 0.17510 0.10881 -0.17885 26 3PX -0.00537 -0.03697 -0.01210 -0.03220 0.02019 27 3PY 0.00229 0.02732 -0.00857 -0.02793 -0.03955 28 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 29 4XX 0.01171 0.01444 -0.00541 -0.01367 -0.00551 30 4YY -0.00128 -0.00834 0.00770 0.00667 0.00352 31 4ZZ -0.00926 -0.00681 -0.01406 -0.00432 0.01076 32 4XY 0.00253 0.00747 -0.00279 -0.01217 0.00197 33 4XZ -0.00172 -0.00202 -0.00112 0.00266 0.00224 34 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 35 5 H 1S 0.01196 0.01356 0.07133 0.04549 -0.12891 36 2S -0.00530 -0.01476 0.01205 0.01177 -0.05311 37 6 C 1S -0.05892 0.04451 -0.13164 -0.06782 -0.09894 38 2S 0.10886 -0.08523 0.26494 0.13714 0.20539 39 2PX 0.07567 -0.07495 -0.00348 -0.11509 -0.00282 40 2PY 0.00967 0.04794 0.08110 0.16435 -0.14870 41 2PZ -0.00607 0.00653 -0.00351 0.01957 -0.00551 42 3S 0.03816 0.01285 0.17510 0.10881 0.17885 43 3PX -0.00537 0.03697 -0.01210 -0.03220 -0.02019 44 3PY -0.00229 0.02732 0.00857 0.02793 -0.03955 45 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 46 4XX 0.01171 -0.01444 -0.00541 -0.01367 0.00551 47 4YY -0.00128 0.00834 0.00770 0.00667 -0.00352 48 4ZZ -0.00926 0.00681 -0.01406 -0.00432 -0.01076 49 4XY -0.00253 0.00747 0.00279 0.01217 0.00197 50 4XZ -0.00172 0.00202 -0.00112 0.00266 -0.00224 51 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 52 7 H 1S 0.01196 -0.01356 0.07133 0.04549 0.12891 53 2S -0.00530 0.01476 0.01205 0.01177 0.05311 54 8 O 1S -0.13023 -0.15215 0.02056 0.07082 -0.02780 55 2S 0.28295 0.33475 -0.04955 -0.16682 0.06554 56 2PX -0.02432 -0.03388 -0.15635 0.11051 0.25324 57 2PY -0.08773 -0.06204 0.03180 -0.08977 -0.05715 58 2PZ 0.01462 0.01590 -0.00376 0.01786 0.00519 59 3S 0.28210 0.35683 -0.05034 -0.21265 0.08214 60 3PX -0.00838 -0.02417 -0.07410 0.04202 0.12097 61 3PY -0.05240 -0.03825 0.01264 -0.05061 -0.02370 62 3PZ 0.00752 0.00900 -0.00104 0.00866 0.00154 63 4XX 0.00330 0.00484 0.00584 -0.00032 -0.00922 64 4YY 0.00784 -0.00002 -0.00574 0.01012 0.00423 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY -0.00044 0.00173 0.01558 -0.00323 -0.01034 67 4XZ -0.00036 -0.00078 -0.00264 0.00075 0.00300 68 4YZ -0.00308 -0.00234 0.00087 -0.00283 -0.00084 69 9 O 1S -0.13023 0.15215 0.02056 0.07082 0.02780 70 2S 0.28295 -0.33475 -0.04955 -0.16682 -0.06554 71 2PX -0.02432 0.03388 -0.15635 0.11051 -0.25324 72 2PY 0.08773 -0.06204 -0.03180 0.08977 -0.05715 73 2PZ 0.01462 -0.01590 -0.00376 0.01786 -0.00519 74 3S 0.28211 -0.35683 -0.05034 -0.21265 -0.08214 75 3PX -0.00838 0.02417 -0.07410 0.04202 -0.12097 76 3PY 0.05240 -0.03825 -0.01264 0.05061 -0.02370 77 3PZ 0.00752 -0.00900 -0.00104 0.00866 -0.00154 78 4XX 0.00330 -0.00484 0.00584 -0.00032 0.00922 79 4YY 0.00784 0.00002 -0.00574 0.01012 -0.00423 80 4ZZ -0.00903 0.00860 -0.00150 -0.00075 -0.00040 81 4XY 0.00044 0.00173 -0.01558 0.00323 -0.01034 82 4XZ -0.00036 0.00078 -0.00264 0.00075 -0.00300 83 4YZ 0.00308 -0.00234 -0.00087 0.00283 -0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53939 -0.50521 -0.45210 -0.44140 -0.38867 1 1 C 1S -0.01367 -0.00992 0.00000 -0.02621 -0.04126 2 2S 0.02979 0.01885 0.00000 0.05376 0.10338 3 2PX 0.21852 -0.02056 0.00000 0.31787 -0.16328 4 2PY 0.00000 0.00000 0.21539 0.00000 0.00000 5 2PZ 0.00319 0.37794 0.00000 -0.00295 -0.05751 6 3S 0.04719 0.03466 0.00000 0.07016 0.11127 7 3PX 0.07523 -0.01864 0.00000 0.12320 -0.06836 8 3PY 0.00000 0.00000 0.09760 0.00000 0.00000 9 3PZ -0.00756 0.16047 0.00000 -0.00389 -0.02497 10 4XX -0.01357 -0.00288 0.00000 0.01457 0.01268 11 4YY -0.00144 -0.00410 0.00000 -0.03470 -0.01131 12 4ZZ 0.01122 0.00718 0.00000 0.02050 -0.00412 13 4XY 0.00000 0.00000 -0.00966 0.00000 0.00000 14 4XZ -0.00621 0.00361 0.00000 -0.00758 0.00345 15 4YZ 0.00000 0.00000 -0.00376 0.00000 0.00000 16 2 H 1S 0.08944 -0.12552 0.00000 0.17812 0.00032 17 2S 0.05169 -0.07360 0.00000 0.12816 -0.02100 18 3 H 1S 0.05160 0.18255 0.00000 0.09996 -0.01946 19 2S 0.03903 0.11016 0.00000 0.07001 -0.03702 20 4 C 1S -0.01230 0.00416 -0.04033 -0.00782 0.01420 21 2S 0.02484 -0.00816 0.08130 0.02146 -0.03052 22 2PX -0.16346 0.04952 -0.24137 0.21577 0.00809 23 2PY 0.22227 0.05604 0.07561 0.01906 0.31507 24 2PZ 0.00262 0.09573 0.02998 -0.06313 -0.02038 25 3S 0.05684 -0.00459 0.12747 0.02087 -0.05039 26 3PX -0.04479 0.01743 -0.06860 0.07643 0.01188 27 3PY 0.06612 0.01502 0.00354 0.00908 0.07176 28 3PZ -0.00055 0.04523 0.01252 -0.02783 -0.01034 29 4XX -0.00071 0.00463 -0.00660 0.00163 0.02057 30 4YY 0.00330 -0.00114 0.00504 -0.00219 -0.00870 31 4ZZ -0.00007 -0.00140 -0.00135 -0.00254 -0.00128 32 4XY 0.00465 0.00249 -0.02948 0.00815 -0.01074 33 4XZ -0.00072 0.00903 0.00319 -0.00413 -0.00239 34 4YZ -0.00019 -0.00243 0.00325 0.00036 0.00127 35 5 H 1S 0.14352 -0.00177 0.19422 -0.08176 0.13064 36 2S 0.08822 -0.00014 0.15463 -0.06762 0.13750 37 6 C 1S -0.01230 0.00416 0.04033 -0.00782 0.01420 38 2S 0.02484 -0.00816 -0.08130 0.02146 -0.03052 39 2PX -0.16346 0.04952 0.24137 0.21578 0.00809 40 2PY -0.22227 -0.05604 0.07561 -0.01906 -0.31507 41 2PZ 0.00262 0.09573 -0.02998 -0.06313 -0.02038 42 3S 0.05684 -0.00459 -0.12747 0.02087 -0.05039 43 3PX -0.04479 0.01743 0.06860 0.07643 0.01188 44 3PY -0.06612 -0.01502 0.00354 -0.00908 -0.07176 45 3PZ -0.00055 0.04523 -0.01252 -0.02783 -0.01034 46 4XX -0.00071 0.00463 0.00660 0.00163 0.02057 47 4YY 0.00330 -0.00114 -0.00504 -0.00219 -0.00870 48 4ZZ -0.00007 -0.00140 0.00135 -0.00254 -0.00128 49 4XY -0.00465 -0.00249 -0.02948 -0.00815 0.01074 50 4XZ -0.00072 0.00903 -0.00319 -0.00413 -0.00239 51 4YZ 0.00019 0.00243 0.00325 -0.00036 -0.00127 52 7 H 1S 0.14352 -0.00177 -0.19422 -0.08176 0.13064 53 2S 0.08822 -0.00014 -0.15463 -0.06762 0.13750 54 8 O 1S -0.03126 0.00688 0.01714 0.02560 0.04731 55 2S 0.07146 -0.01196 -0.03799 -0.05672 -0.09366 56 2PX 0.00985 -0.06519 0.25773 -0.27532 -0.11592 57 2PY 0.20389 0.02955 -0.03226 0.03307 -0.26745 58 2PZ -0.01508 0.22667 0.03566 -0.05326 -0.00205 59 3S 0.10337 -0.03686 -0.08368 -0.11306 -0.22071 60 3PX 0.01287 -0.03141 0.13213 -0.14922 -0.07848 61 3PY 0.11918 0.02148 -0.00918 0.01318 -0.16489 62 3PZ -0.00687 0.13120 0.01969 -0.03436 -0.00416 63 4XX 0.01153 0.00068 0.00278 0.01067 0.00120 64 4YY -0.01791 -0.00289 0.00194 -0.00276 0.01972 65 4ZZ 0.00382 0.00647 0.00214 0.00013 0.00086 66 4XY -0.01118 0.00179 -0.01113 0.01098 0.00024 67 4XZ 0.00060 -0.00140 0.00128 -0.00073 -0.00107 68 4YZ 0.00291 -0.01604 -0.00145 0.00363 -0.00070 69 9 O 1S 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2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00577 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02565 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 0.44884 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 0.00163 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 0.53923 72 2PY 0.00000 0.66457 73 2PZ 0.00000 0.00000 0.82416 74 3S 0.00000 0.00000 0.00000 0.73086 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14729 76 3PY 0.00000 0.21201 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 0.00144 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 0.27068 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 1.99194 2 2S 0.71048 3 2PX 0.67257 4 2PY 0.53053 5 2PZ 0.78002 6 3S 0.45825 7 3PX 0.18297 8 3PY 0.09870 9 3PZ 0.29807 10 4XX 0.00609 11 4YY 0.00371 12 4ZZ 0.00870 13 4XY 0.02468 14 4XZ 0.02007 15 4YZ 0.01139 16 2 H 1S 0.53976 17 2S 0.30148 18 3 H 1S 0.53980 19 2S 0.32556 20 4 C 1S 1.99165 21 2S 0.70766 22 2PX 0.62570 23 2PY 0.77071 24 2PZ 0.64299 25 3S 0.44905 26 3PX 0.11659 27 3PY 0.16237 28 3PZ 0.43848 29 4XX 0.01381 30 4YY 0.00870 31 4ZZ -0.02627 32 4XY 0.02046 33 4XZ 0.00897 34 4YZ 0.00898 35 5 H 1S 0.52713 36 2S 0.30804 37 6 C 1S 1.99165 38 2S 0.70766 39 2PX 0.62570 40 2PY 0.77071 41 2PZ 0.64299 42 3S 0.44905 43 3PX 0.11659 44 3PY 0.16237 45 3PZ 0.43848 46 4XX 0.01381 47 4YY 0.00870 48 4ZZ -0.02627 49 4XY 0.02046 50 4XZ 0.00897 51 4YZ 0.00898 52 7 H 1S 0.52713 53 2S 0.30804 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81774 57 2PY 0.96224 58 2PZ 1.13061 59 3S 1.00049 60 3PX 0.40390 61 3PY 0.55990 62 3PZ 0.68725 63 4XX 0.01029 64 4YY -0.00008 65 4ZZ -0.01417 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81774 72 2PY 0.96224 73 2PZ 1.13061 74 3S 1.00049 75 3PX 0.40390 76 3PY 0.55990 77 3PZ 0.68725 78 4XX 0.01029 79 4YY -0.00008 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 4.655353 0.370666 0.352144 -0.060766 0.006384 -0.060766 2 H 0.370666 0.593346 -0.066994 0.004582 -0.000198 0.004582 3 H 0.352144 -0.066994 0.673612 0.007498 -0.000051 0.007498 4 C -0.060766 0.004582 0.007498 4.824696 0.372537 0.629470 5 H 0.006384 -0.000198 -0.000051 0.372537 0.529513 -0.041826 6 C -0.060766 0.004582 0.007498 0.629470 -0.041826 4.824697 7 H 0.006384 -0.000198 -0.000051 -0.041826 0.000928 0.372537 8 O 0.264389 -0.032274 -0.054145 0.249784 -0.034792 -0.046119 9 O 0.264389 -0.032274 -0.054145 -0.046119 0.002674 0.249783 7 8 9 1 C 0.006384 0.264389 0.264389 2 H -0.000198 -0.032274 -0.032274 3 H -0.000051 -0.054145 -0.054145 4 C -0.041826 0.249784 -0.046119 5 H 0.000928 -0.034792 0.002674 6 C 0.372537 -0.046119 0.249783 7 H 0.529513 0.002674 -0.034792 8 O 0.002674 8.165669 -0.042601 9 O -0.034792 -0.042601 8.165670 Mulliken charges: 1 1 C 0.201823 2 H 0.158762 3 H 0.134633 4 C 0.060144 5 H 0.164831 6 C 0.060143 7 H 0.164831 8 O -0.472584 9 O -0.472584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495218 4 C 0.224975 6 C 0.224974 8 O -0.472584 9 O -0.472584 APT charges: 1 1 C 0.769901 2 H -0.046118 3 H -0.097116 4 C 0.237647 5 H 0.082374 6 C 0.237646 7 H 0.082374 8 O -0.633354 9 O -0.633355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626668 4 C 0.320021 6 C 0.320020 8 O -0.633354 9 O -0.633355 Electronic spatial extent (au): = 296.4185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3875 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0494 YY= -30.8586 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7723 YY= -3.0369 ZZ= -1.7354 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0907 YYY= 0.0000 ZZZ= -0.8347 XYY= -6.2995 XXY= 0.0000 XXZ= -0.3959 XZZ= 3.2720 YZZ= 0.0000 YYZ= 0.3637 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5933 YYYY= -155.0779 ZZZZ= -35.1753 XXXY= 0.0000 XXXZ= -3.0428 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1090 ZZZY= 0.0000 XXYY= -46.7674 XXZZ= -36.6482 YYZZ= -32.2992 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776696188872D+02 E-N=-9.803442672302D+02 KE= 2.647888973158D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176826 29.026875 2 O -19.176823 29.027151 3 O -10.292845 15.888544 4 O -10.235148 15.873857 5 O -10.234248 15.887489 6 O -1.109414 2.289751 7 O -1.013799 2.786142 8 O -0.769438 1.767264 9 O -0.650123 1.926380 10 O -0.613103 1.765620 11 O -0.539388 1.342115 12 O -0.505214 1.277586 13 O -0.452097 1.630595 14 O -0.441405 1.750664 15 O -0.388670 2.033783 16 O -0.367289 2.412282 17 O -0.352459 1.370775 18 O -0.337811 2.361819 19 O -0.195911 1.975756 20 V 0.037971 1.654447 21 V 0.115678 1.810623 22 V 0.119245 1.061589 23 V 0.130690 1.294953 24 V 0.141107 1.861042 25 V 0.166607 1.458153 26 V 0.166733 1.209180 27 V 0.194603 2.514397 28 V 0.324196 1.769895 29 V 0.391415 2.409310 30 V 0.482980 1.804141 31 V 0.518171 2.098299 32 V 0.533267 2.401495 33 V 0.545259 2.661753 34 V 0.580437 1.856594 35 V 0.604387 2.569106 36 V 0.622943 2.167906 37 V 0.668639 2.011778 38 V 0.729365 2.129681 39 V 0.809667 2.683131 40 V 0.827711 2.797113 41 V 0.832557 2.633973 42 V 0.868458 2.432430 43 V 0.898870 2.692291 44 V 0.959974 3.300697 45 V 1.007061 2.502525 46 V 1.034244 2.495555 47 V 1.057411 3.079597 48 V 1.059950 2.785377 49 V 1.153558 2.738159 50 V 1.213529 2.662294 51 V 1.286905 3.092220 52 V 1.393799 2.491799 53 V 1.441455 2.704903 54 V 1.454250 2.736348 55 V 1.518086 2.852068 56 V 1.571088 2.711998 57 V 1.685647 2.815782 58 V 1.716246 2.747073 59 V 1.861418 3.320143 60 V 1.910732 3.619443 61 V 1.937521 3.621763 62 V 1.979621 3.839134 63 V 1.993250 3.555379 64 V 2.064180 3.603177 65 V 2.142290 3.556939 66 V 2.187609 3.889750 67 V 2.242640 3.531650 68 V 2.267483 3.591229 69 V 2.378126 3.637296 70 V 2.420527 3.728299 71 V 2.522778 3.776028 72 V 2.551776 4.351712 73 V 2.689356 4.423469 74 V 2.715563 4.284330 75 V 2.728304 4.875919 76 V 2.868962 4.608895 77 V 2.904546 4.700633 78 V 3.102840 4.777285 79 V 3.911287 10.626464 80 V 4.029682 11.036950 81 V 4.146045 10.299615 82 V 4.293902 10.139286 83 V 4.337243 10.003906 Total kinetic energy from orbitals= 2.647888973158D+02 Exact polarizability: 40.129 0.000 37.494 0.077 0.000 22.090 Approx polarizability: 51.830 0.000 68.284 -0.488 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 --- -8.8043 -1.9983 -0.0015 0.0002 0.0003 7.6620 Low frequencies --- 152.0957 509.7904 715.4797 Diagonal vibrational polarizability: 4.9462087 3.8894601 16.6281322 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 -- 152.0957 509.7904 715.4796 Red. masses -- 2.6200 4.5528 1.4583 Frc consts -- 0.0357 0.6971 0.4398 IR Inten -- 11.2681 0.1349 43.7413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 3 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 4 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.01 0.05 -0.69 6 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 7 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.01 -0.05 -0.69 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 -- 724.5675 780.4684 885.6492 Red. masses -- 3.5565 1.2717 8.1860 Frc consts -- 1.1001 0.4564 3.7831 IR Inten -- 13.5602 0.2002 15.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 3 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 4 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 5 1 -0.13 -0.21 -0.53 0.06 0.01 0.70 -0.21 0.34 0.16 6 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 7 1 -0.13 0.21 -0.53 -0.06 0.01 -0.70 0.21 0.34 -0.16 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.17 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 944.1617 1009.3116 1024.1763 Red. masses -- 3.4727 4.6109 5.3904 Frc consts -- 1.8239 2.7675 3.3314 IR Inten -- 90.8710 16.0049 15.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 3 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 4 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 5 1 0.32 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 7 1 -0.32 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 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 -- 1121.2250 1167.1760 1205.6810 Red. masses -- 1.7658 1.5610 2.3315 Frc consts -- 1.3079 1.2529 1.9969 IR Inten -- 33.7837 14.3659 171.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.11 0.00 0.02 3 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 4 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 7 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 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 -- 1220.9960 1315.8788 1467.0152 Red. masses -- 1.0787 1.2807 1.3634 Frc consts -- 0.9475 1.3066 1.7288 IR Inten -- 0.7402 2.4852 8.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 3 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 4 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 7 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 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 -- 1567.4220 1702.6273 2973.6371 Red. masses -- 1.1056 5.8181 1.0725 Frc consts -- 1.6004 9.9374 5.5876 IR Inten -- 7.2575 29.7439 125.7907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 3 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 4 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 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 -- 3115.2951 3300.3142 3325.6496 Red. masses -- 1.0976 1.0885 1.1129 Frc consts -- 6.2762 6.9856 7.2523 IR Inten -- 50.2937 1.4382 1.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 7 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 201.52232 210.87766 397.22338 X -0.00001 0.99999 0.00422 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00422 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42980 0.41073 0.21805 Rotational constants (GHZ): 8.95554 8.55824 4.54339 Zero-point vibrational energy 180807.3 (Joules/Mol) 43.21398 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.83 733.47 1029.41 1042.49 1122.92 (Kelvin) 1274.25 1358.44 1452.17 1473.56 1613.19 1679.30 1734.70 1756.74 1893.25 2110.71 2255.17 2449.70 4278.40 4482.21 4748.41 4784.86 Zero-point correction= 0.068866 (Hartree/Particle) Thermal correction to Energy= 0.073117 Thermal correction to Enthalpy= 0.074061 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041613 Sum of electronic and thermal Energies= -267.037362 Sum of electronic and thermal Enthalpies= -267.036418 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.240 67.824 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.104 8.279 4.746 Vibration 1 0.619 1.900 2.646 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571527D-19 -19.242963 -44.308560 Total V=0 0.271060D+13 12.433065 28.628190 Vib (Bot) 0.511506D-31 -31.291149 -72.050533 Vib (Bot) 1 0.133236D+01 0.124620 0.286949 Vib (Bot) 2 0.319582D+00 -0.495418 -1.140743 Vib (V=0) 0.242593D+01 0.384879 0.886217 Vib (V=0) 1 0.192309D+01 0.283999 0.653931 Vib (V=0) 2 0.109341D+01 0.038782 0.089299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465094D+05 4.667541 10.747410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294328 0.000000005 -0.000011079 2 1 -0.000014988 -0.000000035 0.000007980 3 1 0.000024994 -0.000000029 -0.000005679 4 6 0.000228298 0.000133426 0.000018907 5 1 -0.000081080 -0.000044509 -0.000009174 6 6 0.000228503 -0.000133304 0.000018933 7 1 -0.000081055 0.000044547 -0.000009173 8 8 -0.000005233 0.000071044 -0.000005350 9 8 -0.000005111 -0.000071146 -0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294328 RMS 0.000097338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192921 RMS 0.000071690 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00280 0.01131 0.02188 0.03494 0.08371 Eigenvalues --- 0.09259 0.10353 0.10678 0.11511 0.12089 Eigenvalues --- 0.20770 0.26498 0.26695 0.29236 0.32173 Eigenvalues --- 0.34981 0.37910 0.38472 0.38965 0.42504 Eigenvalues --- 0.58812 Angle between quadratic step and forces= 35.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048372 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00001 0.00000 0.00001 0.00001 2.06620 R2 2.08619 -0.00001 0.00000 -0.00004 -0.00004 2.08616 R3 2.69849 0.00003 0.00000 0.00001 0.00001 2.69849 R4 2.69849 0.00003 0.00000 0.00001 0.00001 2.69849 R5 2.03797 -0.00003 0.00000 -0.00010 -0.00010 2.03787 R6 2.51371 -0.00009 0.00000 -0.00016 -0.00016 2.51355 R7 2.62524 0.00014 0.00000 0.00036 0.00036 2.62560 R8 2.03797 -0.00003 0.00000 -0.00010 -0.00010 2.03787 R9 2.62524 0.00014 0.00000 0.00036 0.00036 2.62560 A1 1.93572 0.00000 0.00000 0.00011 0.00011 1.93583 A2 1.91573 0.00007 0.00000 0.00022 0.00022 1.91594 A3 1.91573 0.00007 0.00000 0.00022 0.00022 1.91594 A4 1.91016 0.00003 0.00000 0.00003 0.00003 1.91019 A5 1.91016 0.00003 0.00000 0.00003 0.00003 1.91019 A6 1.87534 -0.00019 0.00000 -0.00062 -0.00062 1.87472 A7 2.31245 0.00012 0.00000 0.00113 0.00113 2.31358 A8 2.04154 -0.00006 0.00000 -0.00091 -0.00091 2.04062 A9 1.92828 -0.00005 0.00000 -0.00022 -0.00022 1.92806 A10 2.31245 0.00012 0.00000 0.00113 0.00113 2.31358 A11 1.92828 -0.00005 0.00000 -0.00022 -0.00022 1.92806 A12 2.04154 -0.00006 0.00000 -0.00091 -0.00091 2.04062 A13 1.81566 0.00015 0.00000 0.00055 0.00055 1.81621 A14 1.81565 0.00015 0.00000 0.00055 0.00055 1.81621 D1 2.39975 -0.00002 0.00000 -0.00013 -0.00013 2.39962 D2 -1.75523 0.00004 0.00000 0.00016 0.00016 -1.75507 D3 0.31738 -0.00002 0.00000 -0.00015 -0.00015 0.31723 D4 -2.39975 0.00002 0.00000 0.00013 0.00013 -2.39962 D5 1.75523 -0.00004 0.00000 -0.00016 -0.00016 1.75507 D6 -0.31738 0.00002 0.00000 0.00015 0.00015 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09294 -0.00001 0.00000 -0.00013 -0.00013 3.09281 D9 -3.09294 0.00001 0.00000 0.00013 0.00013 -3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.98344 -0.00001 0.00000 0.00007 0.00007 2.98351 D12 -0.19840 -0.00001 0.00000 0.00002 0.00002 -0.19838 D13 0.19840 0.00001 0.00000 -0.00002 -0.00002 0.19838 D14 -2.98344 0.00001 0.00000 -0.00007 -0.00007 -2.98351 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-4.331499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0784 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3302 -DE/DX = -0.0001 ! ! R7 R(4,8) 1.3892 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3892 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.9085 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.763 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 109.763 -DE/DX = 0.0001 ! ! A4 A(3,1,8) 109.4441 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.444 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4491 -DE/DX = -0.0002 ! ! A7 A(5,4,6) 132.4938 -DE/DX = 0.0001 ! ! A8 A(5,4,8) 116.9714 -DE/DX = -0.0001 ! ! A9 A(6,4,8) 110.4822 -DE/DX = -0.0001 ! ! A10 A(4,6,7) 132.4938 -DE/DX = 0.0001 ! ! A11 A(4,6,9) 110.4823 -DE/DX = -0.0001 ! ! A12 A(7,6,9) 116.9714 -DE/DX = -0.0001 ! ! A13 A(1,8,4) 104.0294 -DE/DX = 0.0002 ! ! A14 A(1,9,6) 104.0294 -DE/DX = 0.0002 ! ! D1 D(2,1,8,4) 137.4958 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -100.5672 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 18.1843 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -137.4958 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 100.5672 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -18.1843 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 177.2124 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -177.2124 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 170.9383 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -11.3677 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 11.3677 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -170.9383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C3H4O2|ZWL115|25-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.1366242648,0.0000000506,0.094 014886|H,-1.9490601016,0.0000004642,-0.6377130272|H,-1.534040234,0.000 0003836,1.1239672789|C,0.9810654376,-0.6650991286,0.0316470653|H,1.775 2208398,-1.3936029462,0.072306594|C,0.9810655177,0.6650982714,0.031647 0513|H,1.7752211381,1.3936018753,0.0723066188|O,-0.3138507582,-1.15120 99084,-0.0980247681|O,-0.3138505745,1.151209938,-0.098024699||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1104787|RMSD=5.859e-009|RMSF=9.734e -005|ZeroPoint=0.0688659|Thermal=0.0731166|Dipole=0.2339507,-0.000002, 0.1524621|DipoleDeriv=1.0441477,-0.0000002,-0.1422657,-0.0000004,0.534 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484,0.02484010,0.00531831,-0.01077467,0.00245741,0.01389869,-0.0003102 2,-0.00064808,0.00881873,-0.01365224,0.01464891,-0.03223646,0.00085895 ,-0.00030757,-0.00157495,0.00155810,-0.00391676,-0.00069989,-0.0075377 2,-0.05104120,0.07757554||0.00029433,0.,0.00001108,0.00001499,0.000000 03,-0.00000798,-0.00002499,0.00000003,0.00000568,-0.00022830,-0.000133 43,-0.00001891,0.00008108,0.00004451,0.00000917,-0.00022850,0.00013330 ,-0.00001893,0.00008105,-0.00004455,0.00000917,0.00000523,-0.00007104, 0.00000535,0.00000511,0.00007115,0.00000536|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:45:06 2018.