Entering Link 1 = C:\G09W\l1.exe PID= 12792. 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: IA32W-G09RevD.01 24-Apr-2013 28-Nov-2017 ****************************************** %chk=H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\Reactan tMin_PM6_opt\DioxoleMin_b3lyp_opt_MO.chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) pop=full geom=connectivity gfprint integral= grid=ultrafine ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15116 0. 0.0001 C 0.98775 0.6643 0.00005 C 0.98775 -0.6643 0.00005 H -1.77972 0. -0.90157 H 1.78165 1.39396 0.0001 H 1.78165 -1.39396 0.0001 H -1.77928 0. 0.90208 O -0.30939 1.15694 -0.00012 O -0.30939 -1.15694 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,7) 1.0991 estimate D2E/DX2 ! ! R3 R(1,8) 1.4308 estimate D2E/DX2 ! ! R4 R(1,9) 1.4308 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,8) 1.3875 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,9) 1.3875 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.2668 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.6534 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.6534 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.6538 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.6538 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.922 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5853 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.796 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.6187 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5853 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.7961 estimate D2E/DX2 ! ! A12 A(6,3,9) 116.6187 estimate D2E/DX2 ! ! A13 A(1,8,2) 105.243 estimate D2E/DX2 ! ! A14 A(1,9,3) 105.243 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -119.4175 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 119.3762 estimate D2E/DX2 ! ! D3 D(9,1,8,2) -0.021 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 119.4175 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -119.3762 estimate D2E/DX2 ! ! D6 D(8,1,9,3) 0.021 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0001 estimate D2E/DX2 ! ! D8 D(5,2,3,9) -179.9965 estimate D2E/DX2 ! ! D9 D(8,2,3,6) 179.9963 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,8,1) 0.0133 estimate D2E/DX2 ! ! D12 D(5,2,8,1) -179.9896 estimate D2E/DX2 ! ! D13 D(2,3,9,1) -0.0132 estimate D2E/DX2 ! ! D14 D(6,3,9,1) 179.9898 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 -1.151161 0.000000 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000001 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781650 -1.393956 0.000100 7 1 0 -1.779284 0.000000 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239693 0.000000 3 C 2.239693 1.328603 0.000000 4 H 1.099129 2.985478 2.985477 0.000000 5 H 3.247228 1.078275 2.206061 3.929309 0.000000 6 H 3.247229 2.206062 1.078276 3.929308 2.787913 7 H 1.099141 2.985199 2.985199 1.803648 3.928984 8 O 1.430759 1.387538 2.235951 2.076770 2.104433 9 O 1.430760 2.235952 1.387538 2.076770 3.298410 6 7 8 9 6 H 0.000000 7 H 3.928985 0.000000 8 O 3.298411 2.076784 0.000000 9 O 2.104433 2.076784 2.313872 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 -1.151161 -0.000001 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000002 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781651 -1.393956 0.000100 7 1 0 -1.779284 -0.000001 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975084 8.5707616 4.4927799 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.175378975129 -0.000001070152 0.000179424523 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 -2.175378975129 -0.000001070152 0.000179424523 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 -2.175378975129 -0.000001070152 0.000179424523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.175378975129 -0.000001070152 0.000179424523 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866570922940 1.255349213367 0.000092497121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.866570922940 1.255349213367 0.000092497121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.866570922940 1.255349213367 0.000092497121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866570922940 1.255349213367 0.000092497121 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.866571813677 -1.255346595963 0.000092497121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.866571813677 -1.255346595963 0.000092497121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.866571813677 -1.255346595963 0.000092497121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.866571813677 -1.255346595963 0.000092497121 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.363179564036 -0.000003381283 -1.703722378811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.363179564036 -0.000003381283 -1.703722378811 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.366827790106 2.634197867115 0.000192652606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.366827790106 2.634197867115 0.000192652606 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.366831548937 -2.634194185196 0.000188873154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.366831548937 -2.634194185196 0.000188873154 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.362359422895 -0.000001491266 1.704678381316 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 -3.362359422895 -0.000001491266 1.704678381316 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.584670653075 2.186291687471 -0.000221197417 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 -0.584670653075 2.186291687471 -0.000221197417 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 -0.584670653075 2.186291687471 -0.000221197417 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.584670653075 2.186291687471 -0.000221197417 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.584667212056 -2.186292699081 -0.000219307691 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 -0.584667212056 -2.186292699081 -0.000219307691 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 -0.584667212056 -2.186292699081 -0.000219307691 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.584667212056 -2.186292699081 -0.000219307691 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 177.3464570564 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-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=7018011. 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) = -267.110218588 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00000 0.00028 0.00103 0.00018 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00279 -0.01331 0.00274 0.00000 7 3PX 0.00000 -0.00082 -0.00030 0.00180 0.00000 8 3PY 0.00121 0.00000 0.00000 0.00000 -0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY -0.00020 0.00000 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70178 0.70217 17 2S -0.00018 0.00023 -0.00033 0.03424 0.03498 18 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 19 2PY -0.00008 0.00014 0.00016 0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00181 -0.00121 0.00051 -0.00463 -0.01152 22 3PX -0.00166 0.00044 -0.00113 0.00008 -0.00015 23 3PY 0.00013 -0.00053 -0.00081 -0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 26 4YY -0.00014 -0.00003 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00002 -0.00013 -0.00698 -0.00680 28 4XY 0.00004 -0.00011 0.00002 -0.00002 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70183 -0.70213 32 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 33 2PX -0.00030 -0.00020 -0.00005 -0.00077 0.00079 34 2PY -0.00008 -0.00014 -0.00016 -0.00045 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00181 -0.00120 0.00051 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0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04038 0.44778 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 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00178 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00420 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00581 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 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14536 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.26882 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00325 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62356 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99164 32 2S 0.70734 33 2PX 0.62356 34 2PY 0.77073 35 2PZ 0.64676 36 3S 0.44673 37 3PX 0.11215 38 3PY 0.16160 39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31283 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31285 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81651 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81651 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648228 -0.059904 -0.059904 0.362036 0.006326 0.006326 2 C -0.059904 4.815480 0.635539 0.005252 0.372818 -0.041709 3 C -0.059904 0.635539 4.815479 0.005252 -0.041709 0.372818 4 H 0.362036 0.005252 0.005252 0.638869 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529374 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529374 7 H 0.362012 0.005255 0.005255 -0.072934 -0.000162 -0.000162 8 O 0.263303 0.249932 -0.044222 -0.042478 -0.034933 0.002725 9 O 0.263303 -0.044222 0.249932 -0.042478 0.002725 -0.034933 7 8 9 1 C 0.362012 0.263303 0.263303 2 C 0.005255 0.249932 -0.044222 3 C 0.005255 -0.044222 0.249932 4 H -0.072934 -0.042478 -0.042478 5 H -0.000162 -0.034933 0.002725 6 H -0.000162 0.002725 -0.034933 7 H 0.638968 -0.042505 -0.042505 8 O -0.042505 8.165644 -0.040069 9 O -0.042505 -0.040069 8.165644 Mulliken charges: 1 1 C 0.208274 2 C 0.061559 3 C 0.061559 4 H 0.146806 5 H 0.164910 6 H 0.164910 7 H 0.146776 8 O -0.477397 9 O -0.477397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501855 2 C 0.226469 3 C 0.226469 8 O -0.477397 9 O -0.477397 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0004 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5825 YYY= 0.0000 ZZZ= -0.0011 XYY= 6.3306 XXY= 0.0000 XXZ= -0.0005 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0009 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773464570564D+02 E-N=-9.797045417618D+02 KE= 2.647843024345D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176720 29.026993 3 O -10.293184 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295341 7 O -1.013731 2.786321 8 O -0.770243 1.766524 9 O -0.649675 1.924988 10 O -0.614698 1.770091 11 O -0.538740 1.341621 12 O -0.501862 1.253865 13 O -0.451662 1.616616 14 O -0.443383 1.787924 15 O -0.389208 2.026144 16 O -0.357472 2.535429 17 O -0.353814 1.351999 18 O -0.347465 2.236404 19 O -0.191976 1.995308 20 V 0.042419 1.664938 21 V 0.112055 1.840107 22 V 0.118616 1.008538 23 V 0.129506 1.348613 24 V 0.143845 1.909412 25 V 0.165972 1.422625 26 V 0.167023 1.107923 27 V 0.190029 2.555735 28 V 0.327813 1.716753 29 V 0.391419 2.440674 30 V 0.483860 1.792969 31 V 0.518110 1.930683 32 V 0.526153 2.582195 33 V 0.546606 2.673567 34 V 0.585893 1.861133 35 V 0.605872 2.605313 36 V 0.622588 2.152749 37 V 0.670711 2.040779 38 V 0.730504 2.069404 39 V 0.813399 2.643874 40 V 0.813472 2.560822 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675307 44 V 0.970042 3.538366 45 V 1.000432 2.407166 46 V 1.032085 2.468188 47 V 1.058351 2.711878 48 V 1.064793 3.192327 49 V 1.137061 2.683808 50 V 1.212420 2.708587 51 V 1.344270 3.220576 52 V 1.389425 2.541243 53 V 1.401979 2.492497 54 V 1.456335 2.705911 55 V 1.511590 2.854725 56 V 1.575885 2.707607 57 V 1.694892 2.857710 58 V 1.704701 2.715780 59 V 1.892673 3.538115 60 V 1.908061 3.769502 61 V 1.935327 3.487300 62 V 1.973125 3.349175 63 V 1.981751 3.725561 64 V 2.041033 3.725994 65 V 2.185633 3.700334 66 V 2.202675 3.900799 67 V 2.212774 3.449353 68 V 2.219678 3.422862 69 V 2.368025 3.618266 70 V 2.426290 3.728117 71 V 2.547933 4.371562 72 V 2.550059 3.799374 73 V 2.673935 4.398910 74 V 2.730935 4.887191 75 V 2.736045 4.359414 76 V 2.857939 4.565462 77 V 2.906013 4.700547 78 V 3.104386 4.803463 79 V 3.928346 10.624492 80 V 4.016955 11.007279 81 V 4.148086 10.351232 82 V 4.294239 10.115832 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843024345D+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 -0.000695289 -0.000000169 -0.000001861 2 6 0.000096891 0.000019430 0.000000527 3 6 0.000097610 -0.000019824 0.000000541 4 1 0.000049768 0.000000031 -0.000030593 5 1 0.000019010 -0.000048127 0.000000072 6 1 0.000018643 0.000048491 0.000000167 7 1 0.000050583 -0.000000006 0.000032505 8 8 0.000181530 -0.000161704 -0.000000632 9 8 0.000181254 0.000161878 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695289 RMS 0.000153198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367155 RMS 0.000102373 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 --- 0.01395 0.02272 0.02572 0.02826 0.07460 Eigenvalues --- 0.09952 0.11782 0.12126 0.16000 0.16000 Eigenvalues --- 0.22529 0.23434 0.33777 0.33779 0.36203 Eigenvalues --- 0.36204 0.38161 0.39637 0.45312 0.47224 Eigenvalues --- 0.57067 RFO step: Lambda=-1.67393177D-06 EMin= 1.39516181D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050572 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 0.00000 0.00000 -0.00001 -0.00001 2.07704 R2 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07707 R3 2.70374 0.00013 0.00000 0.00037 0.00038 2.70412 R4 2.70374 0.00013 0.00000 0.00037 0.00037 2.70412 R5 2.51070 -0.00014 0.00000 -0.00027 -0.00027 2.51042 R6 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R7 2.62207 0.00007 0.00000 0.00013 0.00013 2.62219 R8 2.03765 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R9 2.62207 0.00007 0.00000 0.00013 0.00013 2.62219 A1 1.92452 0.00005 0.00000 0.00084 0.00084 1.92536 A2 1.91381 0.00008 0.00000 0.00017 0.00017 1.91398 A3 1.91381 0.00008 0.00000 0.00017 0.00017 1.91398 A4 1.91382 0.00008 0.00000 0.00016 0.00016 1.91398 A5 1.91382 0.00008 0.00000 0.00016 0.00016 1.91398 A6 1.88359 -0.00037 0.00000 -0.00154 -0.00154 1.88205 A7 2.31405 -0.00002 0.00000 -0.00014 -0.00014 2.31391 A8 1.93375 -0.00006 0.00000 -0.00034 -0.00034 1.93342 A9 2.03538 0.00008 0.00000 0.00048 0.00048 2.03586 A10 2.31405 -0.00002 0.00000 -0.00014 -0.00014 2.31391 A11 1.93376 -0.00006 0.00000 -0.00034 -0.00034 1.93342 A12 2.03538 0.00008 0.00000 0.00048 0.00048 2.03586 A13 1.83684 0.00024 0.00000 0.00111 0.00111 1.83795 A14 1.83684 0.00024 0.00000 0.00111 0.00111 1.83795 D1 -2.08423 0.00008 0.00000 0.00058 0.00058 -2.08364 D2 2.08351 -0.00008 0.00000 -0.00066 -0.00066 2.08284 D3 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D4 2.08423 -0.00008 0.00000 -0.00058 -0.00058 2.08365 D5 -2.08351 0.00008 0.00000 0.00067 0.00067 -2.08284 D6 0.00037 0.00000 0.00000 0.00003 0.00003 0.00040 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D12 -3.14141 0.00000 0.00000 0.00002 0.00002 -3.14140 D13 -0.00023 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D14 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14140 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-8.368609D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2668 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6534 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6534 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6538 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6538 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.922 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5853 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.796 -DE/DX = -0.0001 ! ! A9 A(5,2,8) 116.6187 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5853 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.7961 -DE/DX = -0.0001 ! ! A12 A(6,3,9) 116.6187 -DE/DX = 0.0001 ! ! A13 A(1,8,2) 105.243 -DE/DX = 0.0002 ! ! A14 A(1,9,3) 105.243 -DE/DX = 0.0002 ! ! D1 D(4,1,8,2) -119.4175 -DE/DX = 0.0001 ! ! D2 D(7,1,8,2) 119.3762 -DE/DX = -0.0001 ! ! D3 D(9,1,8,2) -0.021 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 119.4175 -DE/DX = -0.0001 ! ! D5 D(7,1,9,3) -119.3762 -DE/DX = 0.0001 ! ! D6 D(8,1,9,3) 0.021 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -179.9965 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9963 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 0.0133 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -179.9896 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -0.0132 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 179.9898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151161 0.000000 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000001 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781650 -1.393956 0.000100 7 1 0 -1.779284 0.000000 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239693 0.000000 3 C 2.239693 1.328603 0.000000 4 H 1.099129 2.985478 2.985477 0.000000 5 H 3.247228 1.078275 2.206061 3.929309 0.000000 6 H 3.247229 2.206062 1.078276 3.929308 2.787913 7 H 1.099141 2.985199 2.985199 1.803648 3.928984 8 O 1.430759 1.387538 2.235951 2.076770 2.104433 9 O 1.430760 2.235952 1.387538 2.076770 3.298410 6 7 8 9 6 H 0.000000 7 H 3.928985 0.000000 8 O 3.298411 2.076784 0.000000 9 O 2.104433 2.076784 2.313872 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 -1.151161 -0.000001 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000002 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781651 -1.393956 0.000100 7 1 0 -1.779284 -0.000001 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975084 8.5707616 4.4927799 1|1|UNPC-DESKTOP-P6DQMDV|FOpt|RB3LYP|6-31G(d)|C3H4O2|JOS|28-Nov-2017|0 ||# opt freq b3lyp/6-31g(d) pop=full geom=connectivity gfprint integra l=grid=ultrafine||Title Card Required||0,1|C,-1.151161,0.,0.000095|C,0 .987747,0.664302,0.000049|C,0.987747,-0.664301,0.000049|H,-1.779718,-0 .000001,-0.901571|H,1.781649,1.393957,0.000102|H,1.78165,-1.393956,0.0 001|H,-1.779284,0.,0.902077|O,-0.309394,1.156936,-0.000117|O,-0.309393 ,-1.156936,-0.000116||Version=IA32W-G09RevD.01|State=1-A|HF=-267.11021 86|RMSD=7.447e-009|RMSF=1.532e-004|Dipole=0.2301276,-0.0000004,0.00017 24|Quadrupole=3.495664,-2.2962948,-1.1993691,0.0000022,0.0001603,0.000 004|PG=C01 [X(C3H4O2)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:23:34 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\ReactantMin_PM6_opt\DioxoleMin_b3lyp_opt_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.151161,0.,0.000095 C,0,0.987747,0.664302,0.000049 C,0,0.987747,-0.664301,0.000049 H,0,-1.779718,-0.000001,-0.901571 H,0,1.781649,1.393957,0.000102 H,0,1.78165,-1.393956,0.0001 H,0,-1.779284,0.,0.902077 O,0,-0.309394,1.156936,-0.000117 O,0,-0.309393,-1.156936,-0.000116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4308 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3286 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3875 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.2668 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6534 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6534 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.6538 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6538 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.922 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5853 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.796 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.6187 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5853 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.7961 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.6187 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 105.243 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 105.243 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -119.4175 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 119.3762 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -0.021 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 119.4175 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -119.3762 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 0.021 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -179.9965 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.9963 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 0.0133 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -179.9896 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -0.0132 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 179.9898 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 -1.151161 0.000000 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000001 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781650 -1.393956 0.000100 7 1 0 -1.779284 0.000000 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239693 0.000000 3 C 2.239693 1.328603 0.000000 4 H 1.099129 2.985478 2.985477 0.000000 5 H 3.247228 1.078275 2.206061 3.929309 0.000000 6 H 3.247229 2.206062 1.078276 3.929308 2.787913 7 H 1.099141 2.985199 2.985199 1.803648 3.928984 8 O 1.430759 1.387538 2.235951 2.076770 2.104433 9 O 1.430760 2.235952 1.387538 2.076770 3.298410 6 7 8 9 6 H 0.000000 7 H 3.928985 0.000000 8 O 3.298411 2.076784 0.000000 9 O 2.104433 2.076784 2.313872 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 -1.151161 -0.000001 0.000095 2 6 0 0.987747 0.664302 0.000049 3 6 0 0.987747 -0.664301 0.000049 4 1 0 -1.779718 -0.000002 -0.901571 5 1 0 1.781649 1.393957 0.000102 6 1 0 1.781651 -1.393956 0.000100 7 1 0 -1.779284 -0.000001 0.902077 8 8 0 -0.309394 1.156936 -0.000117 9 8 0 -0.309393 -1.156936 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975084 8.5707616 4.4927799 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.175378975129 -0.000001070152 0.000179424523 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 -2.175378975129 -0.000001070152 0.000179424523 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 -2.175378975129 -0.000001070152 0.000179424523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.175378975129 -0.000001070152 0.000179424523 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866570922940 1.255349213367 0.000092497121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.866570922940 1.255349213367 0.000092497121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.866570922940 1.255349213367 0.000092497121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866570922940 1.255349213367 0.000092497121 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.866571813677 -1.255346595963 0.000092497121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.866571813677 -1.255346595963 0.000092497121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.866571813677 -1.255346595963 0.000092497121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.866571813677 -1.255346595963 0.000092497121 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.363179564036 -0.000003381283 -1.703722378811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.363179564036 -0.000003381283 -1.703722378811 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.366827790106 2.634197867115 0.000192652606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.366827790106 2.634197867115 0.000192652606 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.366831548937 -2.634194185196 0.000188873154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.366831548937 -2.634194185196 0.000188873154 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.362359422895 -0.000001491266 1.704678381316 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 -3.362359422895 -0.000001491266 1.704678381316 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.584670653075 2.186291687471 -0.000221197417 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 -0.584670653075 2.186291687471 -0.000221197417 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 -0.584670653075 2.186291687471 -0.000221197417 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.584670653075 2.186291687471 -0.000221197417 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.584667212056 -2.186292699081 -0.000219307691 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 -0.584667212056 -2.186292699081 -0.000219307691 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 -0.584667212056 -2.186292699081 -0.000219307691 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.584667212056 -2.186292699081 -0.000219307691 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 177.3464570564 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\ReactantMin_PM6_opt\DioxoleMin_b3lyp_opt_MO.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=7018011. 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) = -267.110218588 A.U. after 1 cycles NFock= 1 Conv=0.44D-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=6977408. 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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00001 0.00028 0.00103 0.00018 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00279 -0.01331 0.00274 0.00000 7 3PX -0.00002 -0.00082 -0.00030 0.00180 0.00000 8 3PY 0.00121 -0.00003 0.00000 0.00000 -0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00001 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY -0.00020 0.00000 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70174 0.70221 17 2S -0.00017 0.00023 -0.00033 0.03424 0.03498 18 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 19 2PY -0.00007 0.00014 0.00016 0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00178 -0.00125 0.00051 -0.00463 -0.01152 22 3PX -0.00165 0.00048 -0.00113 0.00008 -0.00015 23 3PY 0.00012 -0.00053 -0.00081 -0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 26 4YY -0.00015 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 28 4XY 0.00004 -0.00011 0.00002 -0.00002 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00009 0.70187 -0.70209 32 2S 0.00018 0.00022 -0.00033 0.03424 -0.03497 33 2PX -0.00031 -0.00019 -0.00005 -0.00077 0.00079 34 2PY -0.00008 -0.00014 -0.00016 -0.00045 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00183 -0.00116 0.00051 -0.00463 0.01152 37 3PX 0.00167 0.00040 -0.00113 0.00008 0.00015 38 3PY 0.00014 0.00052 0.00081 0.00019 0.00287 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 43 4XY 0.00004 0.00011 -0.00002 0.00002 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00029 0.00012 0.00067 0.00120 0.00119 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00028 0.00013 0.00067 0.00120 -0.00119 52 7 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00262 0.00011 0.00000 54 8 O 1S -0.68504 0.71848 -0.00006 0.00005 -0.00005 55 2S -0.01774 0.01872 0.00004 0.00046 0.00009 56 2PX -0.00021 0.00020 0.00010 -0.00004 -0.00002 57 2PY 0.00064 -0.00064 -0.00001 -0.00007 0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00918 0.00916 0.00105 -0.00194 0.00059 60 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 61 3PY 0.00024 -0.00034 0.00053 0.00107 0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00566 -0.00593 -0.00021 -0.00018 -0.00054 64 4YY 0.00566 -0.00598 -0.00053 0.00014 -0.00014 65 4ZZ 0.00564 -0.00585 0.00013 0.00045 0.00019 66 4XY 0.00002 -0.00001 -0.00025 0.00011 0.00030 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.71847 0.68506 -0.00006 0.00005 0.00005 70 2S 0.01861 0.01785 0.00004 0.00046 -0.00009 71 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 72 2PY 0.00067 0.00061 0.00001 0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00961 0.00872 0.00105 -0.00194 -0.00059 75 3PX 0.00026 0.00013 -0.00057 -0.00030 0.00082 76 3PY 0.00025 0.00032 -0.00053 -0.00107 0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00593 -0.00565 -0.00021 -0.00018 0.00054 79 4YY -0.00594 -0.00571 -0.00053 0.00014 0.00014 80 4ZZ -0.00591 -0.00558 0.00013 0.00045 -0.00019 81 4XY 0.00002 0.00001 0.00025 -0.00011 0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 2 2S 0.15775 0.00000 -0.24027 0.26764 0.00000 3 2PX 0.08487 0.00000 0.00735 -0.08857 0.00000 4 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 5 2PZ -0.00002 0.00000 0.00002 0.00002 0.00000 6 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 7 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 8 3PY 0.00000 0.00550 0.00000 0.00000 -0.05691 9 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 10 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 11 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 12 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 13 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 16 2 C 1S -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 17 2S 0.10914 0.08548 0.26362 0.14010 0.20416 18 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 19 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14818 20 2PZ -0.00001 -0.00001 0.00000 0.00002 -0.00001 21 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 22 3PX 0.00570 0.03775 0.01181 0.03340 0.01999 23 3PY 0.00249 0.02816 -0.00844 -0.02820 0.03958 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 26 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 27 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 28 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05906 0.04458 -0.13111 -0.06931 0.09835 32 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 33 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 34 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 35 2PZ -0.00001 0.00001 0.00000 0.00002 0.00001 36 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 37 3PX 0.00570 -0.03775 0.01181 0.03340 -0.02000 38 3PY -0.00249 0.02816 0.00844 0.02820 0.03958 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 41 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 42 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 43 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 47 2S 0.00032 0.00000 -0.01480 0.03479 0.00000 48 5 H 1S 0.01212 0.01367 0.07080 0.04648 0.12715 49 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 50 6 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12715 51 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 52 7 H 1S 0.02442 0.00000 -0.07311 0.11670 0.00000 53 2S 0.00031 0.00000 -0.01479 0.03478 0.00000 54 8 O 1S -0.13064 -0.15224 0.02008 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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 0.26882 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00325 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62356 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99164 32 2S 0.70734 33 2PX 0.62356 34 2PY 0.77073 35 2PZ 0.64676 36 3S 0.44673 37 3PX 0.11215 38 3PY 0.16160 39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31283 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31285 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81651 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81651 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648229 -0.059904 -0.059904 0.362036 0.006326 0.006326 2 C -0.059904 4.815480 0.635539 0.005252 0.372818 -0.041709 3 C -0.059904 0.635539 4.815480 0.005252 -0.041709 0.372818 4 H 0.362036 0.005252 0.005252 0.638869 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529374 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529374 7 H 0.362012 0.005255 0.005255 -0.072934 -0.000162 -0.000162 8 O 0.263303 0.249932 -0.044222 -0.042478 -0.034933 0.002725 9 O 0.263302 -0.044222 0.249932 -0.042478 0.002725 -0.034933 7 8 9 1 C 0.362012 0.263303 0.263302 2 C 0.005255 0.249932 -0.044222 3 C 0.005255 -0.044222 0.249932 4 H -0.072934 -0.042478 -0.042478 5 H -0.000162 -0.034933 0.002725 6 H -0.000162 0.002725 -0.034933 7 H 0.638968 -0.042505 -0.042505 8 O -0.042505 8.165644 -0.040069 9 O -0.042505 -0.040069 8.165644 Mulliken charges: 1 1 C 0.208273 2 C 0.061559 3 C 0.061559 4 H 0.146806 5 H 0.164910 6 H 0.164910 7 H 0.146776 8 O -0.477397 9 O -0.477397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501855 2 C 0.226469 3 C 0.226469 8 O -0.477397 9 O -0.477397 APT charges: 1 1 C 0.778161 2 C 0.240975 3 C 0.240976 4 H -0.080972 5 H 0.082680 6 H 0.082680 7 H -0.081036 8 O -0.631732 9 O -0.631732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616152 2 C 0.323655 3 C 0.323656 8 O -0.631732 9 O -0.631732 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0004 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5825 YYY= 0.0000 ZZZ= -0.0011 XYY= 6.3306 XXY= 0.0000 XXZ= -0.0005 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0009 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773464570564D+02 E-N=-9.797045479669D+02 KE= 2.647843049138D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026993 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295341 7 O -1.013731 2.786321 8 O -0.770244 1.766524 9 O -0.649675 1.924988 10 O -0.614698 1.770091 11 O -0.538740 1.341621 12 O -0.501862 1.253865 13 O -0.451662 1.616616 14 O -0.443383 1.787924 15 O -0.389208 2.026144 16 O -0.357472 2.535429 17 O -0.353814 1.351999 18 O -0.347465 2.236404 19 O -0.191976 1.995308 20 V 0.042419 1.664938 21 V 0.112055 1.840108 22 V 0.118616 1.008538 23 V 0.129506 1.348614 24 V 0.143845 1.909411 25 V 0.165972 1.422625 26 V 0.167023 1.107923 27 V 0.190029 2.555735 28 V 0.327813 1.716754 29 V 0.391419 2.440674 30 V 0.483860 1.792969 31 V 0.518110 1.930683 32 V 0.526153 2.582194 33 V 0.546606 2.673567 34 V 0.585893 1.861133 35 V 0.605872 2.605313 36 V 0.622588 2.152749 37 V 0.670711 2.040779 38 V 0.730504 2.069404 39 V 0.813399 2.643874 40 V 0.813472 2.560823 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675307 44 V 0.970042 3.538366 45 V 1.000432 2.407167 46 V 1.032085 2.468188 47 V 1.058351 2.711878 48 V 1.064793 3.192327 49 V 1.137061 2.683808 50 V 1.212420 2.708587 51 V 1.344270 3.220576 52 V 1.389425 2.541243 53 V 1.401979 2.492497 54 V 1.456335 2.705911 55 V 1.511590 2.854725 56 V 1.575885 2.707607 57 V 1.694892 2.857710 58 V 1.704701 2.715780 59 V 1.892673 3.538115 60 V 1.908061 3.769503 61 V 1.935327 3.487300 62 V 1.973124 3.349175 63 V 1.981751 3.725561 64 V 2.041033 3.725994 65 V 2.185633 3.700334 66 V 2.202674 3.900799 67 V 2.212774 3.449353 68 V 2.219678 3.422862 69 V 2.368025 3.618266 70 V 2.426290 3.728117 71 V 2.547933 4.371562 72 V 2.550059 3.799374 73 V 2.673935 4.398910 74 V 2.730935 4.887191 75 V 2.736045 4.359414 76 V 2.857939 4.565462 77 V 2.906013 4.700547 78 V 3.104385 4.803463 79 V 3.928346 10.624492 80 V 4.016955 11.007279 81 V 4.148086 10.351232 82 V 4.294239 10.115832 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843049138D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.670 0.001 0.000 30.047 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 --- -110.4688 -15.3497 -1.3676 -0.0003 0.0008 0.0015 Low frequencies --- 10.4022 514.6141 712.6054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548650 3.9426074 24.0058194 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 -- -110.4549 514.6141 712.6054 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3514 0.0000 55.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 -0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 7 1 0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1073 777.3087 888.3120 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7428 0.0000 9.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 2 6 -0.17 0.02 0.00 0.00 0.00 -0.10 0.22 0.34 0.00 3 6 -0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 0.34 0.00 4 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 5 1 0.18 -0.35 0.00 0.00 0.00 0.70 0.28 0.31 0.00 6 1 0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 0.31 0.00 7 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.5014 1014.5032 1018.8762 Red. masses -- 3.3713 5.5107 5.6541 Frc consts -- 1.7682 3.3417 3.4583 IR Inten -- 105.1361 11.5105 8.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 2 6 -0.06 0.04 0.00 0.35 0.04 0.00 -0.24 -0.01 0.00 3 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.24 0.01 0.00 4 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 0.01 5 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.29 0.03 0.00 6 1 0.35 0.35 0.00 -0.49 -0.12 0.00 -0.29 -0.03 0.00 7 1 0.00 0.40 0.00 0.00 -0.24 0.00 0.46 0.00 -0.01 8 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.02 -0.16 0.00 9 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7454 1153.4020 1204.0812 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9374 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 1212.9333 1312.9061 1471.5154 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1298 1.2989 1.7530 IR Inten -- 184.7012 2.1016 9.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 3 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 4 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 5 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 6 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 7 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4853 1710.9992 3015.4252 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6755 33.6403 103.5415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 2 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 4 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 0.38 0.00 0.59 5 1 0.01 0.00 0.00 0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.57 0.00 0.42 -0.03 0.00 0.01 0.38 0.00 -0.60 8 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9115 3302.3265 3327.8395 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5847 1.6365 1.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 6 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 7 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83670 210.56953 401.69811 X 0.00000 1.00000 -0.00002 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89751 8.57076 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179860.9 (Joules/Mol) 42.98779 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.71 1118.37 1278.08 (Kelvin) 1357.49 1459.64 1465.93 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.52 4391.01 4751.31 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438207D-19 -19.358321 -44.574181 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389015D-31 -31.410033 -72.324274 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100201 0.230720 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695346 -0.000000133 -0.000001861 2 6 0.000096869 0.000019451 0.000000527 3 6 0.000097662 -0.000019792 0.000000541 4 1 0.000049769 0.000000024 -0.000030603 5 1 0.000018992 -0.000048146 0.000000072 6 1 0.000018638 0.000048483 0.000000167 7 1 0.000050584 -0.000000014 0.000032515 8 8 0.000181590 -0.000161684 -0.000000632 9 8 0.000181243 0.000161810 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695346 RMS 0.000153207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367165 RMS 0.000102377 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38530 0.39284 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D3 D6 D2 D5 D1 1 0.36933 -0.36933 0.36918 -0.36918 0.36915 D4 D11 D13 D12 D14 1 -0.36915 -0.23243 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 38.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037841 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07695 R2 2.07707 0.00000 0.00000 -0.00008 -0.00008 2.07700 R3 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R4 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R5 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R6 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R7 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R8 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R9 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 A1 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A2 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A3 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A4 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A5 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A6 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A7 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A8 1.93375 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A9 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A10 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A11 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A12 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A13 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A14 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 D1 -2.08423 0.00008 0.00000 0.00028 0.00028 -2.08395 D2 2.08351 -0.00008 0.00000 -0.00101 -0.00101 2.08250 D3 -0.00037 0.00000 0.00000 -0.00036 -0.00036 -0.00072 D4 2.08423 -0.00008 0.00000 -0.00028 -0.00028 2.08395 D5 -2.08351 0.00008 0.00000 0.00101 0.00101 -2.08250 D6 0.00037 0.00000 0.00000 0.00036 0.00036 0.00072 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14147 D9 3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14147 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00023 0.00000 0.00000 0.00022 0.00022 0.00046 D12 -3.14141 0.00000 0.00000 0.00018 0.00018 -3.14124 D13 -0.00023 0.00000 0.00000 -0.00022 -0.00023 -0.00046 D14 3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14124 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-6.525347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2668 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6534 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6534 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6538 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6538 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.922 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5853 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.796 -DE/DX = -0.0001 ! ! A9 A(5,2,8) 116.6187 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5853 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.7961 -DE/DX = -0.0001 ! ! A12 A(6,3,9) 116.6187 -DE/DX = 0.0001 ! ! A13 A(1,8,2) 105.243 -DE/DX = 0.0002 ! ! A14 A(1,9,3) 105.243 -DE/DX = 0.0002 ! ! D1 D(4,1,8,2) -119.4175 -DE/DX = 0.0001 ! ! D2 D(7,1,8,2) 119.3762 -DE/DX = -0.0001 ! ! D3 D(9,1,8,2) -0.021 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 119.4175 -DE/DX = -0.0001 ! ! D5 D(7,1,9,3) -119.3762 -DE/DX = 0.0001 ! ! D6 D(8,1,9,3) 0.021 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -179.9965 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9963 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 0.0133 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -179.9896 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -0.0132 -DE/DX = 0.0 ! ! 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 4 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:28:16 2017.