Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7984. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxo le 631 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 -1.43956 -0.8022 0. C -1.43947 -2.14769 -0.00007 C -3.62833 -1.47506 -0.00006 O -2.75261 -2.64161 0.00003 O -2.75273 -0.30841 0.00006 H -4.20613 -1.47505 0.93299 H -4.20585 -1.47509 -0.93331 H -0.70659 -0.02492 -0.00024 H -0.7064 -2.92489 0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,5) 1.4029 estimate D2E/DX2 ! ! R3 R(1,8) 1.0684 estimate D2E/DX2 ! ! R4 R(2,4) 1.403 estimate D2E/DX2 ! ! R5 R(2,9) 1.0684 estimate D2E/DX2 ! ! R6 R(3,4) 1.4587 estimate D2E/DX2 ! ! R7 R(3,5) 1.4587 estimate D2E/DX2 ! ! R8 R(3,6) 1.0975 estimate D2E/DX2 ! ! R9 R(3,7) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.6116 estimate D2E/DX2 ! ! A2 A(2,1,8) 136.6766 estimate D2E/DX2 ! ! A3 A(5,1,8) 112.7117 estimate D2E/DX2 ! ! A4 A(1,2,4) 110.6093 estimate D2E/DX2 ! ! A5 A(1,2,9) 136.678 estimate D2E/DX2 ! ! A6 A(4,2,9) 112.7127 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.2157 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.4234 estimate D2E/DX2 ! ! A9 A(4,3,7) 108.4183 estimate D2E/DX2 ! ! A10 A(5,3,6) 108.4181 estimate D2E/DX2 ! ! A11 A(5,3,7) 108.4189 estimate D2E/DX2 ! ! A12 A(6,3,7) 116.4814 estimate D2E/DX2 ! ! A13 A(2,4,3) 106.282 estimate D2E/DX2 ! ! A14 A(1,5,3) 106.2814 estimate D2E/DX2 ! ! D1 D(5,1,2,4) -0.0036 estimate D2E/DX2 ! ! D2 D(5,1,2,9) -179.9756 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -179.9836 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0444 estimate D2E/DX2 ! ! D5 D(2,1,5,3) -0.0038 estimate D2E/DX2 ! ! D6 D(8,1,5,3) 179.9814 estimate D2E/DX2 ! ! D7 D(1,2,4,3) 0.0094 estimate D2E/DX2 ! ! D8 D(9,2,4,3) 179.9886 estimate D2E/DX2 ! ! D9 D(5,3,4,2) -0.0113 estimate D2E/DX2 ! ! D10 D(6,3,4,2) -116.3509 estimate D2E/DX2 ! ! D11 D(7,3,4,2) 116.3267 estimate D2E/DX2 ! ! D12 D(4,3,5,1) 0.0093 estimate D2E/DX2 ! ! D13 D(6,3,5,1) 116.3524 estimate D2E/DX2 ! ! D14 D(7,3,5,1) -116.3284 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 -1.439560 -0.802198 0.000000 2 6 0 -1.439466 -2.147686 -0.000067 3 6 0 -3.628330 -1.475064 -0.000060 4 8 0 -2.752611 -2.641612 0.000031 5 8 0 -2.752730 -0.308410 0.000064 6 1 0 -4.206128 -1.475049 0.932985 7 1 0 -4.205847 -1.475089 -0.933305 8 1 0 -0.706592 -0.024918 -0.000239 9 1 0 -0.706396 -2.924894 0.000184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345488 0.000000 3 C 2.289861 2.289879 0.000000 4 O 2.259988 1.402966 1.458670 0.000000 5 O 1.402940 2.260000 1.458683 2.333202 0.000000 6 H 2.996179 2.996239 1.097462 2.084223 2.084167 7 H 2.996028 2.996028 1.097484 2.084175 2.084194 8 H 1.068366 2.245718 3.261821 3.321638 2.065684 9 H 2.245744 1.068384 3.261856 2.065731 3.321667 6 7 8 9 6 H 0.000000 7 H 1.866290 0.000000 8 H 3.901351 3.901076 0.000000 9 H 3.901319 3.901217 2.899976 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 -1.005489 0.672796 -0.000010 2 6 0 -1.005581 -0.672692 0.000057 3 6 0 1.183282 -0.000067 0.000050 4 8 0 0.307565 -1.166616 -0.000041 5 8 0 0.307680 1.166586 -0.000074 6 1 0 1.761080 -0.000051 -0.932995 7 1 0 1.760799 -0.000091 0.933295 8 1 0 -1.738458 1.450075 0.000229 9 1 0 -1.738650 -1.449901 -0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844663 8.3683354 4.3917370 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.900098861189 1.271399638506 -0.000018748072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.900098861189 1.271399638506 -0.000018748072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.900098861189 1.271399638506 -0.000018748072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.900098861189 1.271399638506 -0.000018748072 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.900272971526 -1.271204196821 0.000107863578 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 -1.900272971526 -1.271204196821 0.000107863578 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 -1.900272971526 -1.271204196821 0.000107863578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.900272971526 -1.271204196821 0.000107863578 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.236078768963 -0.000127093093 0.000094635496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.236078768963 -0.000127093093 0.000094635496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.236078768963 -0.000127093093 0.000094635496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.236078768963 -0.000127093093 0.000094635496 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.581212744864 -2.204585627521 -0.000077329583 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 O4 Shell 14 SP 3 bf 47 - 50 0.581212744864 -2.204585627521 -0.000077329583 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 O4 Shell 15 SP 1 bf 51 - 54 0.581212744864 -2.204585627521 -0.000077329583 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.581212744864 -2.204585627521 -0.000077329583 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 0.581431511468 2.204527165488 -0.000139690545 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 O5 Shell 18 SP 3 bf 62 - 65 0.581431511468 2.204527165488 -0.000139690545 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 O5 Shell 19 SP 1 bf 66 - 69 0.581431511468 2.204527165488 -0.000139690545 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 0.581431511468 2.204527165488 -0.000139690545 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.327958749051 -0.000097233911 -1.763104884163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 3.327958749051 -0.000097233911 -1.763104884163 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.327427736113 -0.000172823692 1.763672100380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 3.327427736113 -0.000172823692 1.763672100380 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.285209681103 2.740244047384 0.000432896473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.285209681103 2.740244047384 0.000432896473 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.285572472201 -2.739916385065 -0.000366457681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.285572472201 -2.739916385065 -0.000366457681 0.1612777588D+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 175.3525130326 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= 2.24D-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) = -267.106637461 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17360 -19.17360 -10.29569 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09072 -1.00139 -0.76510 -0.64610 -0.61213 Alpha occ. eigenvalues -- -0.53388 -0.50154 -0.44686 -0.43642 -0.38900 Alpha occ. eigenvalues -- -0.35565 -0.34932 -0.34076 -0.19199 Alpha virt. eigenvalues -- 0.03768 0.10293 0.11417 0.12119 0.14659 Alpha virt. eigenvalues -- 0.15793 0.16655 0.17930 0.32457 0.38303 Alpha virt. eigenvalues -- 0.48024 0.51547 0.52297 0.53606 0.58376 Alpha virt. eigenvalues -- 0.59642 0.62278 0.68278 0.73442 0.81359 Alpha virt. eigenvalues -- 0.82008 0.83615 0.87415 0.89751 0.96952 Alpha virt. eigenvalues -- 0.98996 1.02682 1.05115 1.06928 1.14509 Alpha virt. eigenvalues -- 1.20201 1.36134 1.39301 1.41131 1.45093 Alpha virt. eigenvalues -- 1.53331 1.57863 1.67360 1.71422 1.86908 Alpha virt. eigenvalues -- 1.90635 1.90914 1.93913 1.99399 2.03634 Alpha virt. eigenvalues -- 2.17797 2.17840 2.18716 2.21491 2.34543 Alpha virt. eigenvalues -- 2.38419 2.52190 2.52888 2.67729 2.70604 Alpha virt. eigenvalues -- 2.73195 2.82455 2.87576 3.08712 3.91604 Alpha virt. eigenvalues -- 3.97624 4.13496 4.29653 4.34971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17360 -19.17360 -10.29569 -10.23692 -10.23612 1 1 C 1S 0.00001 -0.00001 -0.00011 0.70157 0.70241 2 2S 0.00020 0.00016 -0.00035 0.03410 0.03484 3 2PX 0.00033 0.00011 0.00001 0.00071 0.00073 4 2PY 0.00012 0.00011 0.00016 0.00044 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00198 -0.00072 0.00043 -0.00467 -0.01162 7 3PX -0.00155 -0.00002 0.00102 -0.00015 -0.00023 8 3PY -0.00029 -0.00047 -0.00080 -0.00023 0.00297 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00017 0.00003 0.00014 -0.00653 -0.00619 11 4YY 0.00013 -0.00006 -0.00002 -0.00658 -0.00617 12 4ZZ 0.00004 -0.00002 -0.00014 -0.00694 -0.00676 13 4XY 0.00008 0.00010 -0.00002 -0.00001 -0.00007 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 0.00000 -0.00011 0.70209 -0.70190 17 2S -0.00008 0.00024 -0.00035 0.03413 -0.03482 18 2PX -0.00023 0.00027 0.00001 0.00071 -0.00073 19 2PY 0.00004 -0.00015 -0.00016 -0.00044 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00132 -0.00164 0.00043 -0.00468 0.01162 22 3PX 0.00132 -0.00082 0.00102 -0.00015 0.00023 23 3PY -0.00001 0.00055 0.00080 0.00023 0.00297 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00013 0.00011 0.00014 -0.00654 0.00619 26 4YY -0.00015 0.00002 -0.00002 -0.00658 0.00616 27 4ZZ -0.00004 0.00001 -0.00014 -0.00695 0.00675 28 4XY 0.00002 -0.00012 0.00002 0.00001 -0.00007 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 0.00003 0.99306 0.00001 0.00000 32 2S 0.00007 0.00027 0.04847 -0.00051 0.00000 33 2PX -0.00007 -0.00025 -0.00091 -0.00014 0.00000 34 2PY 0.00038 -0.00011 0.00000 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00074 -0.00266 -0.01380 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1S 0.00000 0.00000 0.00002 0.00005 0.00001 77 2S -0.00026 0.00005 -0.00002 0.00016 -0.00006 78 7 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 79 2S -0.00026 0.00005 -0.00002 0.00016 -0.00006 80 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00013 0.00013 0.00009 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22296 77 2S 0.11368 0.16752 78 7 H 1S -0.00058 -0.01040 0.22296 79 2S -0.01040 -0.03972 0.11369 0.16755 80 8 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.21474 81 2S 0.00000 -0.00017 0.00000 -0.00017 0.09813 82 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 83 2S 0.00000 -0.00017 0.00000 -0.00017 0.00002 81 82 83 81 2S 0.11771 82 9 H 1S 0.00002 0.21474 83 2S 0.00055 0.09812 0.11771 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.70982 3 2PX 0.61224 4 2PY 0.76887 5 2PZ 0.64384 6 3S 0.45722 7 3PX 0.11468 8 3PY 0.15778 9 3PZ 0.44778 10 4XX 0.01077 11 4YY 0.01116 12 4ZZ -0.02645 13 4XY 0.01999 14 4XZ 0.00854 15 4YZ 0.00867 16 2 C 1S 1.99165 17 2S 0.70982 18 2PX 0.61223 19 2PY 0.76885 20 2PZ 0.64385 21 3S 0.45723 22 3PX 0.11469 23 3PY 0.15777 24 3PZ 0.44779 25 4XX 0.01077 26 4YY 0.01115 27 4ZZ -0.02645 28 4XY 0.01999 29 4XZ 0.00854 30 4YZ 0.00867 31 3 C 1S 1.99198 32 2S 0.71444 33 2PX 0.65000 34 2PY 0.51488 35 2PZ 0.79113 36 3S 0.47680 37 3PX 0.17826 38 3PY 0.10647 39 3PZ 0.30077 40 4XX 0.00115 41 4YY 0.00067 42 4ZZ 0.01119 43 4XY 0.02357 44 4XZ 0.02150 45 4YZ 0.00914 46 4 O 1S 1.99242 47 2S 0.90339 48 2PX 0.80770 49 2PY 0.95084 50 2PZ 1.13705 51 3S 1.00786 52 3PX 0.40738 53 3PY 0.56893 54 3PZ 0.70010 55 4XX 0.01066 56 4YY -0.00019 57 4ZZ -0.01525 58 4XY 0.01066 59 4XZ 0.00434 60 4YZ 0.00338 61 5 O 1S 1.99242 62 2S 0.90339 63 2PX 0.80771 64 2PY 0.95083 65 2PZ 1.13705 66 3S 1.00786 67 3PX 0.40739 68 3PY 0.56892 69 3PZ 0.70009 70 4XX 0.01066 71 4YY -0.00019 72 4ZZ -0.01525 73 4XY 0.01066 74 4XZ 0.00434 75 4YZ 0.00338 76 6 H 1S 0.53837 77 2S 0.30522 78 7 H 1S 0.53837 79 2S 0.30525 80 8 H 1S 0.53011 81 2S 0.30450 82 9 H 1S 0.53010 83 2S 0.30450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821802 0.621758 -0.055742 -0.041506 0.246126 0.005018 2 C 0.621758 4.821829 -0.055742 0.246114 -0.041508 0.005026 3 C -0.055742 -0.055742 4.663719 0.253382 0.253370 0.360197 4 O -0.041506 0.246114 0.253382 8.187932 -0.038949 -0.041511 5 O 0.246126 -0.041508 0.253370 -0.038949 8.187933 -0.041515 6 H 0.005018 0.005026 0.360197 -0.041511 -0.041515 0.617829 7 H 0.005028 0.005020 0.360188 -0.041530 -0.041527 -0.061097 8 H 0.373804 -0.039745 0.006293 0.002622 -0.037295 -0.000177 9 H -0.039742 0.373802 0.006292 -0.037292 0.002622 -0.000176 7 8 9 1 C 0.005028 0.373804 -0.039742 2 C 0.005020 -0.039745 0.373802 3 C 0.360188 0.006293 0.006292 4 O -0.041530 0.002622 -0.037292 5 O -0.041527 -0.037295 0.002622 6 H -0.061097 -0.000177 -0.000176 7 H 0.617883 -0.000176 -0.000176 8 H -0.000176 0.528703 0.000581 9 H -0.000176 0.000581 0.528696 Mulliken charges: 1 1 C 0.063454 2 C 0.063446 3 C 0.208044 4 O -0.489262 5 O -0.489257 6 H 0.156405 7 H 0.156387 8 H 0.165390 9 H 0.165394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228844 2 C 0.228840 3 C 0.520836 4 O -0.489262 5 O -0.489257 Electronic spatial extent (au): = 302.7973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4477 Y= 0.0001 Z= 0.0002 Tot= 0.4477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0981 YY= -30.8896 ZZ= -29.3186 XY= -0.0003 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6707 YY= -3.1209 ZZ= -1.5498 XY= -0.0003 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4899 YYY= 0.0011 ZZZ= -0.0005 XYY= -6.8261 XXY= -0.0010 XXZ= -0.0008 XZZ= 3.9307 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3982 YYYY= -158.7125 ZZZZ= -33.6622 XXXY= 0.0018 XXXZ= -0.0023 YYYX= -0.0009 YYYZ= 0.0018 ZZZX= 0.0002 ZZZY= 0.0003 XXYY= -47.7128 XXZZ= -36.4967 YYZZ= -32.9679 XXYZ= 0.0022 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.753525130326D+02 E-N=-9.757080691309D+02 KE= 2.646219952794D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173604 29.027891 2 O -19.173601 29.027828 3 O -10.295694 15.889686 4 O -10.236921 15.875317 5 O -10.236118 15.888012 6 O -1.090721 2.291551 7 O -1.001385 2.777706 8 O -0.765100 1.739553 9 O -0.646105 1.928404 10 O -0.612130 1.724663 11 O -0.533882 1.301964 12 O -0.501543 1.205804 13 O -0.446862 1.660513 14 O -0.436424 1.807003 15 O -0.389002 2.025684 16 O -0.355652 1.398100 17 O -0.349320 2.521858 18 O -0.340755 2.228504 19 O -0.191986 1.990958 20 V 0.037679 1.664268 21 V 0.102933 1.948604 22 V 0.114168 1.029009 23 V 0.121185 1.630061 24 V 0.146590 1.774130 25 V 0.157932 1.347019 26 V 0.166548 1.065590 27 V 0.179304 2.418999 28 V 0.324566 1.871880 29 V 0.383034 2.389985 30 V 0.480238 1.824639 31 V 0.515473 2.420060 32 V 0.522966 1.950854 33 V 0.536061 2.561807 34 V 0.583764 1.890224 35 V 0.596425 2.522376 36 V 0.622777 2.149606 37 V 0.682783 2.093235 38 V 0.734420 2.126082 39 V 0.813590 2.616025 40 V 0.820077 2.622497 41 V 0.836148 2.754862 42 V 0.874150 2.484921 43 V 0.897509 2.613377 44 V 0.969522 3.534503 45 V 0.989964 2.258652 46 V 1.026824 2.788676 47 V 1.051153 2.595720 48 V 1.069284 3.152043 49 V 1.145087 2.830018 50 V 1.202011 2.595645 51 V 1.361337 3.180914 52 V 1.393011 2.542756 53 V 1.411309 2.499984 54 V 1.450932 2.692065 55 V 1.533310 2.854788 56 V 1.578627 2.692710 57 V 1.673605 2.901732 58 V 1.714219 2.723412 59 V 1.869080 3.335006 60 V 1.906352 3.536253 61 V 1.909143 3.936455 62 V 1.939129 3.435593 63 V 1.993986 3.354862 64 V 2.036343 3.788094 65 V 2.177970 3.728966 66 V 2.178398 3.845227 67 V 2.187160 3.416213 68 V 2.214906 3.410293 69 V 2.345431 3.592743 70 V 2.384186 3.668624 71 V 2.521896 3.762686 72 V 2.528875 4.279440 73 V 2.677293 4.351481 74 V 2.706040 4.250449 75 V 2.731953 4.860059 76 V 2.824550 4.584439 77 V 2.875759 4.580714 78 V 3.087122 4.786380 79 V 3.916041 10.587157 80 V 3.976235 10.872795 81 V 4.134957 10.245663 82 V 4.296532 10.179908 83 V 4.349714 9.998681 Total kinetic energy from orbitals= 2.646219952794D+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 -0.019697986 -0.017687096 -0.000012626 2 6 -0.019707486 0.017678002 0.000016080 3 6 0.034748417 0.000006870 -0.000012709 4 8 -0.002157075 0.012612225 0.000005896 5 8 -0.002161878 -0.012615221 -0.000002933 6 1 -0.005465420 -0.000005952 -0.005611525 7 1 -0.005465547 0.000000408 0.005620033 8 1 0.009959097 0.000475696 0.000006514 9 1 0.009947879 -0.000464932 -0.000008730 ------------------------------------------------------------------- Cartesian Forces: Max 0.034748417 RMS 0.010985068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020408743 RMS 0.006510668 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10077 0.11301 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33962 0.33964 0.35167 Eigenvalues --- 0.36249 0.37435 0.37437 0.42868 0.44639 Eigenvalues --- 0.53530 RFO step: Lambda=-5.40383218D-03 EMin= 1.06212076D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02513311 RMS(Int)= 0.00068006 Iteration 2 RMS(Cart)= 0.00064199 RMS(Int)= 0.00023223 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54260 -0.02041 0.00000 -0.03628 -0.03645 2.50615 R2 2.65117 -0.01025 0.00000 -0.02251 -0.02257 2.62860 R3 2.01892 0.00718 0.00000 0.01890 0.01890 2.03782 R4 2.65122 -0.01025 0.00000 -0.02253 -0.02259 2.62863 R5 2.01895 0.00716 0.00000 0.01886 0.01886 2.03782 R6 2.75649 -0.01468 0.00000 -0.03876 -0.03862 2.71787 R7 2.75651 -0.01468 0.00000 -0.03875 -0.03861 2.71790 R8 2.07390 -0.00189 0.00000 -0.00549 -0.00549 2.06842 R9 2.07395 -0.00190 0.00000 -0.00552 -0.00552 2.06843 A1 1.93054 0.00235 0.00000 0.00729 0.00717 1.93770 A2 2.38546 -0.00816 0.00000 -0.04588 -0.04581 2.33965 A3 1.96719 0.00581 0.00000 0.03858 0.03865 2.00584 A4 1.93050 0.00236 0.00000 0.00733 0.00720 1.93770 A5 2.38548 -0.00816 0.00000 -0.04588 -0.04582 2.33966 A6 1.96721 0.00581 0.00000 0.03856 0.03862 2.00583 A7 1.85381 0.00455 0.00000 0.02788 0.02766 1.88147 A8 1.89234 0.00101 0.00000 0.01381 0.01325 1.90559 A9 1.89226 0.00102 0.00000 0.01390 0.01334 1.90559 A10 1.89225 0.00102 0.00000 0.01389 0.01333 1.90558 A11 1.89227 0.00102 0.00000 0.01389 0.01333 1.90560 A12 2.03298 -0.00753 0.00000 -0.07457 -0.07455 1.95843 A13 1.85497 -0.00462 0.00000 -0.02126 -0.02102 1.83395 A14 1.85496 -0.00462 0.00000 -0.02125 -0.02101 1.83395 D1 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D2 -3.14117 -0.00001 0.00000 -0.00015 -0.00015 -3.14132 D3 -3.14131 0.00000 0.00000 -0.00011 -0.00010 -3.14141 D4 0.00077 -0.00001 0.00000 -0.00025 -0.00025 0.00052 D5 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D6 3.14127 0.00000 0.00000 0.00004 0.00005 3.14131 D7 0.00016 0.00000 0.00000 0.00002 0.00002 0.00019 D8 3.14139 0.00000 0.00000 0.00011 0.00011 3.14151 D9 -0.00020 0.00000 0.00000 -0.00003 -0.00003 -0.00023 D10 -2.03071 -0.00402 0.00000 -0.03731 -0.03765 -2.06835 D11 2.03028 0.00402 0.00000 0.03729 0.03762 2.06791 D12 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D13 2.03073 0.00402 0.00000 0.03725 0.03759 2.06832 D14 -2.03031 -0.00402 0.00000 -0.03730 -0.03763 -2.06794 Item Value Threshold Converged? Maximum Force 0.020409 0.000450 NO RMS Force 0.006511 0.000300 NO Maximum Displacement 0.070093 0.001800 NO RMS Displacement 0.025485 0.001200 NO Predicted change in Energy=-2.782891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459214 -0.811838 -0.000008 2 6 0 -1.459141 -2.138035 -0.000039 3 6 0 -3.605000 -1.475058 -0.000072 4 8 0 -2.757543 -2.637096 0.000078 5 8 0 -2.757655 -0.312917 0.000041 6 1 0 -4.215539 -1.475069 0.908388 7 1 0 -4.215276 -1.475106 -0.908719 8 1 0 -0.684220 -0.061996 -0.000208 9 1 0 -0.684077 -2.887802 0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326197 0.000000 3 C 2.245942 2.245941 0.000000 4 O 2.239916 1.391010 1.438235 0.000000 5 O 1.390996 2.239909 1.438250 2.324179 0.000000 6 H 2.976976 2.976994 1.094559 2.073907 2.073914 7 H 2.976836 2.976819 1.094566 2.073914 2.073930 8 H 1.078369 2.215952 3.244642 3.306026 2.088563 9 H 2.215957 1.078367 3.244633 2.088567 3.306018 6 7 8 9 6 H 0.000000 7 H 1.817107 0.000000 8 H 3.910567 3.910323 0.000000 9 H 3.910494 3.910382 2.825806 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989827 0.663045 0.000004 2 6 0 -0.989756 -0.663152 0.000035 3 6 0 1.156031 0.000060 0.000068 4 8 0 0.308700 -1.162071 -0.000082 5 8 0 0.308559 1.162107 -0.000045 6 1 0 1.766570 0.000115 -0.908393 7 1 0 1.766307 0.000077 0.908714 8 1 0 -1.764903 1.412803 0.000203 9 1 0 -1.764738 -1.413003 -0.000138 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931778 8.5021651 4.4747085 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 177.0022838236 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxole 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000002 -0.000055 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.109881053 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.002494371 0.006111683 -0.000012571 2 6 -0.002500046 -0.006115234 0.000013177 3 6 0.008704459 0.000003578 0.000002826 4 8 -0.000657475 0.005521137 0.000000283 5 8 -0.000667337 -0.005521880 -0.000001225 6 1 -0.003228010 -0.000000019 0.000235543 7 1 -0.003226438 0.000001029 -0.000237165 8 1 0.002033999 -0.002195292 0.000006294 9 1 0.002035219 0.002194998 -0.000007161 ------------------------------------------------------------------- Cartesian Forces: Max 0.008704459 RMS 0.003125160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634596 RMS 0.001555461 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-03 DEPred=-2.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9265D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02036 0.02376 0.02620 0.07372 Eigenvalues --- 0.08614 0.11608 0.11962 0.14010 0.16000 Eigenvalues --- 0.22521 0.24567 0.33172 0.33963 0.34723 Eigenvalues --- 0.36269 0.37436 0.38000 0.42848 0.44585 Eigenvalues --- 0.56973 RFO step: Lambda=-3.92213436D-04 EMin= 1.05708096D-02 Quartic linear search produced a step of 0.22432. Iteration 1 RMS(Cart)= 0.01306589 RMS(Int)= 0.00016179 Iteration 2 RMS(Cart)= 0.00014533 RMS(Int)= 0.00006610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50615 0.00120 -0.00818 0.00910 0.00088 2.50703 R2 2.62860 -0.00140 -0.00506 0.00012 -0.00496 2.62364 R3 2.03782 -0.00006 0.00424 -0.00325 0.00099 2.03881 R4 2.62863 -0.00141 -0.00507 0.00010 -0.00498 2.62364 R5 2.03782 -0.00006 0.00423 -0.00324 0.00099 2.03881 R6 2.71787 -0.00293 -0.00866 -0.00430 -0.01293 2.70494 R7 2.71790 -0.00293 -0.00866 -0.00433 -0.01295 2.70495 R8 2.06842 0.00200 -0.00123 0.00807 0.00684 2.07526 R9 2.06843 0.00200 -0.00124 0.00808 0.00684 2.07527 A1 1.93770 -0.00117 0.00161 -0.00560 -0.00403 1.93367 A2 2.33965 -0.00246 -0.01028 -0.01324 -0.02350 2.31614 A3 2.00584 0.00363 0.00867 0.01885 0.02753 2.03337 A4 1.93770 -0.00117 0.00162 -0.00562 -0.00404 1.93366 A5 2.33966 -0.00246 -0.01028 -0.01324 -0.02351 2.31616 A6 2.00583 0.00363 0.00866 0.01886 0.02754 2.03337 A7 1.88147 -0.00051 0.00621 -0.00711 -0.00097 1.88050 A8 1.90559 0.00078 0.00297 0.00589 0.00871 1.91430 A9 1.90559 0.00078 0.00299 0.00587 0.00871 1.91430 A10 1.90558 0.00078 0.00299 0.00588 0.00871 1.91430 A11 1.90560 0.00077 0.00299 0.00585 0.00869 1.91428 A12 1.95843 -0.00253 -0.01672 -0.01614 -0.03283 1.92560 A13 1.83395 0.00143 -0.00472 0.00917 0.00452 1.83847 A14 1.83395 0.00142 -0.00471 0.00916 0.00452 1.83847 D1 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D2 -3.14132 0.00000 -0.00003 -0.00008 -0.00012 -3.14144 D3 -3.14141 0.00000 -0.00002 -0.00008 -0.00010 -3.14151 D4 0.00052 -0.00001 -0.00006 -0.00021 -0.00026 0.00026 D5 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D6 3.14131 0.00000 0.00001 0.00005 0.00006 3.14138 D7 0.00019 0.00000 0.00001 -0.00003 -0.00002 0.00017 D8 3.14151 0.00000 0.00003 0.00007 0.00010 -3.14157 D9 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D10 -2.06835 -0.00107 -0.00844 -0.00624 -0.01479 -2.08314 D11 2.06791 0.00107 0.00844 0.00619 0.01473 2.08264 D12 0.00019 0.00000 0.00001 0.00003 0.00004 0.00023 D13 2.06832 0.00107 0.00843 0.00628 0.01481 2.08313 D14 -2.06794 -0.00107 -0.00844 -0.00618 -0.01472 -2.08266 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.033703 0.001800 NO RMS Displacement 0.013078 0.001200 NO Predicted change in Energy=-3.246316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460826 -0.811609 -0.000036 2 6 0 -1.460750 -2.138271 -0.000009 3 6 0 -3.602680 -1.475057 -0.000063 4 8 0 -2.758688 -2.631155 0.000117 5 8 0 -2.758813 -0.318862 0.000038 6 1 0 -4.230143 -1.475057 0.901207 7 1 0 -4.229833 -1.475110 -0.901556 8 1 0 -0.668040 -0.079831 -0.000185 9 1 0 -0.667890 -2.869968 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326661 0.000000 3 C 2.242253 2.242258 0.000000 4 O 2.234992 1.388373 1.431393 0.000000 5 O 1.388369 2.234998 1.431398 2.312293 0.000000 6 H 2.986890 2.986901 1.098179 2.076946 2.076946 7 H 2.986699 2.986703 1.098185 2.076950 2.076941 8 H 1.078893 2.205802 3.249426 3.298494 2.104392 9 H 2.205807 1.078891 3.249426 2.104392 3.298499 6 7 8 9 6 H 0.000000 7 H 1.802763 0.000000 8 H 3.930361 3.930094 0.000000 9 H 3.930324 3.930142 2.790137 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988712 0.663344 0.000040 2 6 0 -0.988736 -0.663317 0.000012 3 6 0 1.153169 -0.000019 0.000067 4 8 0 0.309222 -1.156150 -0.000113 5 8 0 0.309255 1.156143 -0.000034 6 1 0 1.780631 0.000006 -0.901203 7 1 0 1.780322 -0.000047 0.901560 8 1 0 -1.781526 1.395092 0.000188 9 1 0 -1.781567 -1.395045 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813364 8.5830933 4.4919043 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 177.3277747954 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxole 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000002 0.000036 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110210990 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325094 0.002680139 -0.000006201 2 6 -0.000329773 -0.002678630 0.000005419 3 6 0.001498685 0.000002175 -0.000000658 4 8 0.000068169 0.000030277 0.000001921 5 8 0.000068470 -0.000032380 0.000000727 6 1 -0.000258871 -0.000000291 0.000489146 7 1 -0.000259950 -0.000001261 -0.000490316 8 1 -0.000231213 -0.000453976 0.000003561 9 1 -0.000230422 0.000453946 -0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680139 RMS 0.000815659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000594 RMS 0.000436424 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2854D-01 2.2106D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02034 0.02356 0.02607 0.07286 Eigenvalues --- 0.08703 0.11653 0.12010 0.13514 0.16000 Eigenvalues --- 0.22526 0.25258 0.32225 0.33963 0.34738 Eigenvalues --- 0.36259 0.37436 0.38087 0.42829 0.44208 Eigenvalues --- 0.58476 RFO step: Lambda=-1.68908343D-05 EMin= 1.05616580D-02 Quartic linear search produced a step of 0.04810. Iteration 1 RMS(Cart)= 0.00114248 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50703 0.00200 0.00004 0.00363 0.00367 2.51070 R2 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R3 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03765 R4 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R5 2.03881 -0.00048 0.00005 -0.00121 -0.00117 2.03764 R6 2.70494 -0.00013 -0.00062 -0.00058 -0.00120 2.70374 R7 2.70495 -0.00013 -0.00062 -0.00058 -0.00120 2.70375 R8 2.07526 0.00055 0.00033 0.00147 0.00180 2.07706 R9 2.07527 0.00055 0.00033 0.00148 0.00180 2.07707 A1 1.93367 -0.00010 -0.00019 0.00028 0.00008 1.93376 A2 2.31614 -0.00013 -0.00113 -0.00097 -0.00210 2.31405 A3 2.03337 0.00023 0.00132 0.00069 0.00201 2.03538 A4 1.93366 -0.00010 -0.00019 0.00029 0.00009 1.93376 A5 2.31616 -0.00013 -0.00113 -0.00097 -0.00210 2.31405 A6 2.03337 0.00023 0.00132 0.00069 0.00201 2.03538 A7 1.88050 0.00081 -0.00005 0.00314 0.00309 1.88359 A8 1.91430 -0.00022 0.00042 -0.00090 -0.00049 1.91382 A9 1.91430 -0.00022 0.00042 -0.00090 -0.00048 1.91382 A10 1.91430 -0.00022 0.00042 -0.00090 -0.00048 1.91382 A11 1.91428 -0.00022 0.00042 -0.00088 -0.00046 1.91382 A12 1.92560 0.00008 -0.00158 0.00049 -0.00109 1.92451 A13 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83684 A14 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 D1 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 D2 -3.14144 0.00000 -0.00001 -0.00005 -0.00006 -3.14149 D3 -3.14151 0.00000 0.00000 -0.00006 -0.00007 -3.14158 D4 0.00026 0.00000 -0.00001 -0.00011 -0.00012 0.00014 D5 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D6 3.14138 0.00000 0.00000 0.00003 0.00003 3.14141 D7 0.00017 0.00000 0.00000 0.00003 0.00003 0.00019 D8 -3.14157 0.00000 0.00000 0.00006 0.00007 -3.14151 D9 -0.00024 0.00000 0.00000 -0.00004 -0.00004 -0.00028 D10 -2.08314 -0.00009 -0.00071 -0.00029 -0.00101 -2.08415 D11 2.08264 0.00009 0.00071 0.00025 0.00096 2.08359 D12 0.00023 0.00000 0.00000 0.00003 0.00003 0.00026 D13 2.08313 0.00009 0.00071 0.00029 0.00100 2.08413 D14 -2.08266 -0.00009 -0.00071 -0.00024 -0.00095 -2.08361 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003399 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-9.151180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462012 -0.810636 -0.000046 2 6 0 -1.461942 -2.139241 -0.000002 3 6 0 -3.600882 -1.475054 -0.000063 4 8 0 -2.759055 -2.631944 0.000152 5 8 0 -2.759175 -0.318072 0.000039 6 1 0 -4.229389 -1.475043 0.901640 7 1 0 -4.229061 -1.475132 -0.902005 8 1 0 -0.668146 -0.080942 -0.000164 9 1 0 -0.668002 -2.868854 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239690 2.239689 0.000000 4 O 2.235952 1.387537 1.430757 0.000000 5 O 1.387534 2.235949 1.430761 2.313871 0.000000 6 H 2.985439 2.985445 1.099131 2.076772 2.076775 7 H 2.985237 2.985230 1.099140 2.076781 2.076784 8 H 1.078275 2.206062 3.247228 3.298410 2.104432 9 H 2.206063 1.078275 3.247224 2.104431 3.298408 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 H 3.929277 3.929020 0.000000 9 H 3.929258 3.929032 2.787913 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987756 0.664287 0.000056 2 6 0 -0.987735 -0.664318 0.000012 3 6 0 1.151159 0.000017 0.000073 4 8 0 0.309413 -1.156930 -0.000142 5 8 0 0.309373 1.156941 -0.000029 6 1 0 1.779667 0.000072 -0.901630 7 1 0 1.779338 -0.000017 0.902015 8 1 0 -1.781673 1.393927 0.000174 9 1 0 -1.781624 -1.393986 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707622 4.4927856 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 177.3465732564 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxole 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 -0.000015 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) = -267.110218585 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000099551 0.000016553 -0.000004462 2 6 0.000098698 -0.000017734 0.000003569 3 6 -0.000697412 0.000001068 0.000000773 4 8 0.000181259 0.000160896 0.000000476 5 8 0.000178630 -0.000161202 0.000000889 6 1 0.000050502 0.000000126 0.000031007 7 1 0.000051001 0.000000308 -0.000032140 8 1 0.000018658 -0.000048227 0.000001636 9 1 0.000019115 0.000048211 -0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697412 RMS 0.000153456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367657 RMS 0.000102647 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.59D-06 DEPred=-9.15D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-03 DXNew= 8.2854D-01 2.4809D-02 Trust test= 8.30D-01 RLast= 8.27D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02035 0.02355 0.02606 0.07265 Eigenvalues --- 0.09040 0.11676 0.12033 0.12616 0.16000 Eigenvalues --- 0.22527 0.28216 0.33693 0.33963 0.35220 Eigenvalues --- 0.36264 0.37436 0.37638 0.42830 0.45210 Eigenvalues --- 0.57583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.89591910D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85558 0.14442 Iteration 1 RMS(Cart)= 0.00036307 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R2 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R3 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R4 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R5 2.03764 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R6 2.70374 0.00013 0.00017 0.00017 0.00034 2.70408 R7 2.70375 0.00013 0.00017 0.00016 0.00034 2.70408 R8 2.07706 0.00000 -0.00026 0.00026 0.00000 2.07706 R9 2.07707 0.00000 -0.00026 0.00026 0.00000 2.07708 A1 1.93376 -0.00006 -0.00001 -0.00022 -0.00024 1.93352 A2 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 1.93376 -0.00006 -0.00001 -0.00022 -0.00024 1.93352 A5 2.31405 -0.00002 0.00030 -0.00041 -0.00010 2.31395 A6 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A7 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A8 1.91382 0.00008 0.00007 0.00000 0.00008 1.91389 A9 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A10 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A11 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A12 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A13 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 A14 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -3.14149 0.00000 0.00001 -0.00002 -0.00001 -3.14150 D3 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D4 0.00014 0.00000 0.00002 -0.00008 -0.00006 0.00008 D5 -0.00015 0.00000 0.00000 -0.00004 -0.00004 -0.00018 D6 3.14141 0.00000 0.00000 0.00001 0.00000 3.14141 D7 0.00019 0.00000 0.00000 0.00001 0.00000 0.00019 D8 -3.14151 0.00000 -0.00001 0.00004 0.00003 -3.14148 D9 -0.00028 0.00000 0.00001 -0.00003 -0.00002 -0.00030 D10 -2.08415 0.00008 0.00015 0.00038 0.00053 -2.08362 D11 2.08359 -0.00008 -0.00014 -0.00044 -0.00058 2.08301 D12 0.00026 0.00000 0.00000 0.00004 0.00004 0.00030 D13 2.08413 -0.00008 -0.00014 -0.00037 -0.00051 2.08362 D14 -2.08361 0.00008 0.00014 0.00046 0.00059 -2.08302 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.360467D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4308 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.4308 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5851 -DE/DX = 0.0 ! ! A3 A(5,1,8) 116.6189 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 110.796 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5853 -DE/DX = 0.0 ! ! A6 A(4,2,9) 116.6186 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 107.922 -DE/DX = -0.0004 ! ! A8 A(4,3,6) 109.6536 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6536 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6538 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 110.2664 -DE/DX = 0.0001 ! ! A13 A(2,4,3) 105.243 -DE/DX = 0.0002 ! ! A14 A(1,5,3) 105.243 -DE/DX = 0.0002 ! ! D1 D(5,1,2,4) -0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -179.9942 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 180.0007 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0081 -DE/DX = 0.0 ! ! D5 D(2,1,5,3) -0.0085 -DE/DX = 0.0 ! ! D6 D(8,1,5,3) 179.9896 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.011 -DE/DX = 0.0 ! ! D8 D(9,2,4,3) -179.995 -DE/DX = 0.0 ! ! D9 D(5,3,4,2) -0.016 -DE/DX = 0.0 ! ! D10 D(6,3,4,2) -119.4128 -DE/DX = 0.0001 ! ! D11 D(7,3,4,2) 119.3812 -DE/DX = -0.0001 ! ! D12 D(4,3,5,1) 0.0151 -DE/DX = 0.0 ! ! D13 D(6,3,5,1) 119.412 -DE/DX = -0.0001 ! ! D14 D(7,3,5,1) -119.3821 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462012 -0.810636 -0.000046 2 6 0 -1.461942 -2.139241 -0.000002 3 6 0 -3.600882 -1.475054 -0.000063 4 8 0 -2.759055 -2.631944 0.000152 5 8 0 -2.759175 -0.318072 0.000039 6 1 0 -4.229389 -1.475043 0.901640 7 1 0 -4.229061 -1.475132 -0.902005 8 1 0 -0.668146 -0.080942 -0.000164 9 1 0 -0.668002 -2.868854 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239690 2.239689 0.000000 4 O 2.235952 1.387537 1.430757 0.000000 5 O 1.387534 2.235949 1.430761 2.313871 0.000000 6 H 2.985439 2.985445 1.099131 2.076772 2.076775 7 H 2.985237 2.985230 1.099140 2.076781 2.076784 8 H 1.078275 2.206062 3.247228 3.298410 2.104432 9 H 2.206063 1.078275 3.247224 2.104431 3.298408 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 H 3.929277 3.929020 0.000000 9 H 3.929258 3.929032 2.787913 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987756 0.664287 0.000056 2 6 0 -0.987735 -0.664318 0.000012 3 6 0 1.151159 0.000017 0.000073 4 8 0 0.309413 -1.156930 -0.000142 5 8 0 0.309373 1.156941 -0.000029 6 1 0 1.779667 0.000072 -0.901630 7 1 0 1.779338 -0.000017 0.902015 8 1 0 -1.781673 1.393927 0.000174 9 1 0 -1.781624 -1.393986 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707622 4.4927856 ********************************************************************** 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 -0.34747 -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 1.03208 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 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 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 -0.00001 -0.00001 -0.00009 0.70186 -0.70209 2 2S -0.00017 0.00023 -0.00033 0.03424 -0.03497 3 2PX -0.00030 0.00020 0.00005 0.00077 -0.00079 4 2PY -0.00007 0.00014 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00178 -0.00124 0.00051 -0.00463 0.01152 7 3PX 0.00165 -0.00047 0.00113 -0.00008 -0.00015 8 3PY 0.00012 -0.00053 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00004 0.00018 -0.00652 0.00616 11 4YY -0.00015 -0.00002 -0.00001 -0.00659 0.00628 12 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 0.00680 13 4XY -0.00004 0.00011 -0.00002 0.00002 0.00003 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 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0.00000 0.00000 0.83129 66 3S -0.04038 0.44778 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.13901 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.21067 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29908 70 4XX -0.00060 0.00178 0.00000 0.00000 0.00000 71 4YY -0.00043 -0.00420 0.00000 0.00000 0.00000 72 4ZZ -0.00038 -0.00581 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 77 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 78 7 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 79 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 80 8 H 1S 0.00000 -0.00006 -0.00015 -0.00001 0.00000 81 2S 0.00017 -0.00259 -0.00357 -0.00016 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00003 0.00011 0.00016 0.00000 66 67 68 69 70 66 3S 0.72531 67 3PX 0.00000 0.14536 68 3PY 0.00000 0.00000 0.26882 69 3PZ 0.00000 0.00000 0.00000 0.43289 70 4XX 0.00158 0.00000 0.00000 0.00000 0.00096 71 4YY -0.01161 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 77 2S -0.00309 -0.00440 -0.00339 -0.01697 0.00033 78 7 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 79 2S -0.00309 -0.00440 -0.00339 -0.01699 0.00033 80 8 H 1S -0.00268 -0.00228 -0.00015 0.00000 0.00012 81 2S -0.01452 -0.00941 -0.00042 0.00000 0.00040 82 9 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 83 2S 0.00004 0.00090 0.00140 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00297 72 4ZZ -0.00009 0.00056 73 4XY 0.00000 0.00000 0.00166 74 4XZ 0.00000 0.00000 0.00000 0.00057 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 76 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 77 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 78 7 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 79 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 80 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00014 0.00013 0.00007 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22389 77 2S 0.11775 0.17949 78 7 H 1S -0.00073 -0.01239 0.22389 79 2S -0.01239 -0.04743 0.11776 0.17954 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21350 81 2S 0.00000 -0.00015 0.00000 -0.00015 0.09842 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 0.00000 -0.00015 0.00001 81 82 83 81 2S 0.11903 82 9 H 1S 0.00001 0.21350 83 2S 0.00079 0.09842 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77073 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 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 0.11214 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 1.99192 32 2S 0.71028 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00326 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 O 1S 1.99237 47 2S 0.90166 48 2PX 0.81652 49 2PY 0.95715 50 2PZ 1.13825 51 3S 1.00015 52 3PX 0.40190 53 3PY 0.56071 54 3PZ 0.69321 55 4XX 0.01052 56 4YY 0.00015 57 4ZZ -0.01463 58 4XY 0.01100 59 4XZ 0.00467 60 4YZ 0.00377 61 5 O 1S 1.99237 62 2S 0.90166 63 2PX 0.81651 64 2PY 0.95715 65 2PZ 1.13825 66 3S 1.00015 67 3PX 0.40190 68 3PY 0.56071 69 3PZ 0.69321 70 4XX 0.01052 71 4YY 0.00015 72 4ZZ -0.01463 73 4XY 0.01100 74 4XZ 0.00467 75 4YZ 0.00377 76 6 H 1S 0.54037 77 2S 0.31283 78 7 H 1S 0.54037 79 2S 0.31285 80 8 H 1S 0.52711 81 2S 0.30798 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815479 0.635540 -0.059905 -0.044222 0.249932 0.005251 2 C 0.635540 4.815482 -0.059905 0.249932 -0.044222 0.005254 3 C -0.059905 -0.059905 4.648229 0.263304 0.263303 0.362033 4 O -0.044222 0.249932 0.263304 8.165641 -0.040069 -0.042482 5 O 0.249932 -0.044222 0.263303 -0.040069 8.165642 -0.042481 6 H 0.005251 0.005254 0.362033 -0.042482 -0.042481 0.638882 7 H 0.005256 0.005254 0.362016 -0.042501 -0.042501 -0.072934 8 H 0.372818 -0.041709 0.006326 0.002725 -0.034933 -0.000162 9 H -0.041709 0.372818 0.006326 -0.034933 0.002725 -0.000162 7 8 9 1 C 0.005256 0.372818 -0.041709 2 C 0.005254 -0.041709 0.372818 3 C 0.362016 0.006326 0.006326 4 O -0.042501 0.002725 -0.034933 5 O -0.042501 -0.034933 0.002725 6 H -0.072934 -0.000162 -0.000162 7 H 0.638956 -0.000162 -0.000162 8 H -0.000162 0.529374 0.000813 9 H -0.000162 0.000813 0.529374 Mulliken charges: 1 1 C 0.061560 2 C 0.061557 3 C 0.208273 4 O -0.477395 5 O -0.477395 6 H 0.146802 7 H 0.146780 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226470 2 C 0.226467 3 C 0.501854 4 O -0.477395 5 O -0.477395 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0003 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0003 ZZZ= -0.0008 XYY= -6.3306 XXY= 0.0002 XXZ= -0.0004 XZZ= 3.4844 YZZ= 0.0001 YYZ= 0.0004 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= -0.0004 XXXZ= -0.0024 YYYX= 0.0003 YYYZ= -0.0027 ZZZX= 0.0005 ZZZY= -0.0030 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.773465732564D+02 E-N=-9.797047717351D+02 KE= 2.647843104647D+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 -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766524 9 O -0.649675 1.924988 10 O -0.614699 1.770096 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451662 1.616613 14 O -0.443384 1.787925 15 O -0.389208 2.026141 16 O -0.357473 2.535431 17 O -0.353814 1.351998 18 O -0.347466 2.236403 19 O -0.191976 1.995306 20 V 0.042419 1.664940 21 V 0.112056 1.840105 22 V 0.118616 1.008533 23 V 0.129507 1.348570 24 V 0.143846 1.909454 25 V 0.165973 1.422625 26 V 0.167023 1.107926 27 V 0.190029 2.555735 28 V 0.327813 1.716732 29 V 0.391420 2.440691 30 V 0.483861 1.792972 31 V 0.518110 1.930682 32 V 0.526154 2.582201 33 V 0.546606 2.673571 34 V 0.585894 1.861137 35 V 0.605872 2.605324 36 V 0.622588 2.152747 37 V 0.670710 2.040778 38 V 0.730505 2.069405 39 V 0.813399 2.644697 40 V 0.813470 2.559994 41 V 0.829087 2.799633 42 V 0.868553 2.450713 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407164 46 V 1.032084 2.468185 47 V 1.058351 2.711878 48 V 1.064793 3.192330 49 V 1.137061 2.683800 50 V 1.212421 2.708589 51 V 1.344269 3.220576 52 V 1.389424 2.541242 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511589 2.854728 56 V 1.575884 2.707609 57 V 1.694893 2.857710 58 V 1.704700 2.715780 59 V 1.892675 3.538111 60 V 1.908061 3.769505 61 V 1.935330 3.487311 62 V 1.973122 3.349173 63 V 1.981752 3.725566 64 V 2.041032 3.725995 65 V 2.185633 3.700333 66 V 2.202678 3.900802 67 V 2.212773 3.449351 68 V 2.219680 3.422865 69 V 2.368026 3.618268 70 V 2.426292 3.728119 71 V 2.547934 4.371566 72 V 2.550061 3.799376 73 V 2.673934 4.398911 74 V 2.730935 4.887189 75 V 2.736047 4.359420 76 V 2.857940 4.565464 77 V 2.906014 4.700548 78 V 3.104386 4.803465 79 V 3.928347 10.624489 80 V 4.016958 11.007290 81 V 4.148086 10.351243 82 V 4.294239 10.115830 83 V 4.342262 10.010257 Total kinetic energy from orbitals= 2.647843104647D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C3H4O2|JED15|14-De c-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.4620123779,-0. 8106362605,-0.0000459314|C,-1.461942096,-2.1392410233,-0.000001749|C,- 3.600881672,-1.4750542603,-0.0000627587|O,-2.759055348,-2.6319435019,0 .000152391|O,-2.7591750151,-0.3180722019,0.0000388991|H,-4.2293891286, -1.4750430574,0.9016402125|H,-4.229060624,-1.4751315638,-0.9020051251| H,-0.6681459417,-0.080941853,-0.0001636604|H,-0.6680018467,-2.86885438 79,0.000040722||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMS D=5.377e-009|RMSF=1.535e-004|Dipole=0.2301238,0.0000132,-0.0001273|Qua drupole=3.4956504,-2.2962783,-1.199372,0.0003169,-0.0001128,-0.0000179 |PG=C01 [X(C3H4O2)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:22:34 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxole 631 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4620123779,-0.8106362605,-0.0000459314 C,0,-1.461942096,-2.1392410233,-0.000001749 C,0,-3.600881672,-1.4750542603,-0.0000627587 O,0,-2.759055348,-2.6319435019,0.000152391 O,0,-2.7591750151,-0.3180722019,0.0000388991 H,0,-4.2293891286,-1.4750430574,0.9016402125 H,0,-4.229060624,-1.4751315638,-0.9020051251 H,0,-0.6681459417,-0.080941853,-0.0001636604 H,0,-0.6680018467,-2.8688543879,0.000040722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3875 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.796 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 132.5851 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 116.6189 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 110.796 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 132.5853 calculate D2E/DX2 analytically ! ! A6 A(4,2,9) 116.6186 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.922 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.6536 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 109.6538 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 109.6536 calculate D2E/DX2 analytically ! ! A11 A(5,3,7) 109.6538 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 110.2664 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 105.243 calculate D2E/DX2 analytically ! ! A14 A(1,5,3) 105.243 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) -0.0016 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) -179.9942 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9993 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0081 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,3) -0.0085 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,3) 179.9896 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,3) 0.011 calculate D2E/DX2 analytically ! ! D8 D(9,2,4,3) -179.995 calculate D2E/DX2 analytically ! ! D9 D(5,3,4,2) -0.016 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,2) -119.4128 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,2) 119.3812 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,1) 0.0151 calculate D2E/DX2 analytically ! ! D13 D(6,3,5,1) 119.412 calculate D2E/DX2 analytically ! ! D14 D(7,3,5,1) -119.3821 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 -1.462012 -0.810636 -0.000046 2 6 0 -1.461942 -2.139241 -0.000002 3 6 0 -3.600882 -1.475054 -0.000063 4 8 0 -2.759055 -2.631944 0.000152 5 8 0 -2.759175 -0.318072 0.000039 6 1 0 -4.229389 -1.475043 0.901640 7 1 0 -4.229061 -1.475132 -0.902005 8 1 0 -0.668146 -0.080942 -0.000164 9 1 0 -0.668002 -2.868854 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328605 0.000000 3 C 2.239690 2.239689 0.000000 4 O 2.235952 1.387537 1.430757 0.000000 5 O 1.387534 2.235949 1.430761 2.313871 0.000000 6 H 2.985439 2.985445 1.099131 2.076772 2.076775 7 H 2.985237 2.985230 1.099140 2.076781 2.076784 8 H 1.078275 2.206062 3.247228 3.298410 2.104432 9 H 2.206063 1.078275 3.247224 2.104431 3.298408 6 7 8 9 6 H 0.000000 7 H 1.803645 0.000000 8 H 3.929277 3.929020 0.000000 9 H 3.929258 3.929032 2.787913 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987756 0.664287 0.000056 2 6 0 -0.987735 -0.664318 0.000012 3 6 0 1.151159 0.000017 0.000073 4 8 0 0.309413 -1.156930 -0.000142 5 8 0 0.309373 1.156941 -0.000029 6 1 0 1.779667 0.000072 -0.901630 7 1 0 1.779338 -0.000017 0.902015 8 1 0 -1.781673 1.393927 0.000174 9 1 0 -1.781624 -1.393986 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975320 8.5707622 4.4927856 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.866588436652 1.255320997312 0.000105686878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.866588436652 1.255320997312 0.000105686878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.866588436652 1.255320997312 0.000105686878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.866588436652 1.255320997312 0.000105686878 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.866547871698 -1.255378146492 0.000022194144 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 -1.866547871698 -1.255378146492 0.000022194144 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 -1.866547871698 -1.255378146492 0.000022194144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.866547871698 -1.255378146492 0.000022194144 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.175375458003 0.000032058098 0.000137485862 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.175375458003 0.000032058098 0.000137485862 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.175375458003 0.000032058098 0.000137485862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.175375458003 0.000032058098 0.000137485862 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 0.584705228107 -2.186281624913 -0.000269088240 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 O4 Shell 14 SP 3 bf 47 - 50 0.584705228107 -2.186281624913 -0.000269088240 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 O4 Shell 15 SP 1 bf 51 - 54 0.584705228107 -2.186281624913 -0.000269088240 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 0.584705228107 -2.186281624913 -0.000269088240 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 0.584629413792 2.186301444022 -0.000054619580 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 O5 Shell 18 SP 3 bf 62 - 65 0.584629413792 2.186301444022 -0.000054619580 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 O5 Shell 19 SP 1 bf 66 - 69 0.584629413792 2.186301444022 -0.000054619580 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 0.584629413792 2.186301444022 -0.000054619580 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.363082419050 0.000135246589 -1.703834182862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 3.363082419050 0.000135246589 -1.703834182862 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.362461647032 -0.000032049234 1.704561546072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 3.362461647032 -0.000032049234 1.704561546072 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.366873806081 2.634139988006 0.000328162431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.366873806081 2.634139988006 0.000328162431 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.366782293119 -2.634251191738 -0.000058064385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.366782293119 -2.634251191738 -0.000058064385 0.1612777588D+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 177.3465732564 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - dioxole 631 opt.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) = -267.110218585 A.U. after 1 cycles NFock= 1 Conv=0.84D-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= 4.62D+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. 20 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= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 1.98D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 159 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 -0.64967 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -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 1.03208 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 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 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 0.00001 -0.00001 -0.00009 0.70202 -0.70193 2 2S 0.00019 0.00021 -0.00033 0.03425 -0.03497 3 2PX 0.00032 0.00017 0.00005 0.00077 -0.00079 4 2PY 0.00009 0.00013 0.00016 0.00045 0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00189 -0.00107 0.00051 -0.00463 0.01151 7 3PX -0.00169 -0.00031 0.00113 -0.00008 -0.00015 8 3PY -0.00017 -0.00052 -0.00081 -0.00019 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00012 0.00003 0.00018 -0.00652 0.00616 11 4YY 0.00014 -0.00004 -0.00001 -0.00659 0.00627 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 13 4XY 0.00005 0.00010 -0.00002 0.00002 0.00003 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 0.70159 0.70236 17 2S -0.00016 0.00024 -0.00033 0.03423 0.03499 18 2PX -0.00029 0.00022 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 0.00171 -0.00133 0.00051 -0.00462 -0.01152 22 3PX 0.00163 -0.00056 0.00113 -0.00008 0.00015 23 3PY -0.00009 0.00054 0.00081 0.00019 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00616 26 4YY -0.00015 -0.00001 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00681 28 4XY 0.00003 -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 0.00000 0.00002 0.99304 0.00001 0.00000 32 2S 0.00003 0.00035 0.04858 -0.00047 0.00000 33 2PX -0.00002 -0.00027 -0.00103 -0.00018 0.00000 34 2PY 0.00042 -0.00003 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00021 -0.00278 -0.01331 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0.00000 0.00000 0.83129 66 3S -0.04038 0.44778 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.13901 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.21067 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.29908 70 4XX -0.00060 0.00178 0.00000 0.00000 0.00000 71 4YY -0.00043 -0.00420 0.00000 0.00000 0.00000 72 4ZZ -0.00038 -0.00581 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 77 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 78 7 H 1S 0.00000 -0.00005 -0.00009 -0.00003 -0.00013 79 2S 0.00004 -0.00071 -0.00155 -0.00111 -0.00396 80 8 H 1S 0.00000 -0.00006 -0.00015 -0.00001 0.00000 81 2S 0.00017 -0.00259 -0.00357 -0.00016 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00003 0.00011 0.00016 0.00000 66 67 68 69 70 66 3S 0.72531 67 3PX 0.00000 0.14536 68 3PY 0.00000 0.00000 0.26882 69 3PZ 0.00000 0.00000 0.00000 0.43289 70 4XX 0.00158 0.00000 0.00000 0.00000 0.00096 71 4YY -0.01161 0.00000 0.00000 0.00000 -0.00013 72 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 77 2S -0.00309 -0.00440 -0.00339 -0.01697 0.00033 78 7 H 1S -0.00176 -0.00169 -0.00056 -0.00337 0.00005 79 2S -0.00309 -0.00440 -0.00339 -0.01699 0.00033 80 8 H 1S -0.00268 -0.00228 -0.00015 0.00000 0.00012 81 2S -0.01452 -0.00941 -0.00042 0.00000 0.00040 82 9 H 1S 0.00001 0.00003 0.00003 0.00000 0.00000 83 2S 0.00004 0.00090 0.00140 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00297 72 4ZZ -0.00009 0.00056 73 4XY 0.00000 0.00000 0.00166 74 4XZ 0.00000 0.00000 0.00000 0.00057 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 76 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 77 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 78 7 H 1S 0.00000 0.00000 0.00002 0.00005 0.00001 79 2S -0.00025 0.00005 -0.00003 0.00017 -0.00007 80 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S 0.00014 0.00013 0.00007 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22389 77 2S 0.11775 0.17949 78 7 H 1S -0.00073 -0.01239 0.22389 79 2S -0.01239 -0.04743 0.11776 0.17954 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21350 81 2S 0.00000 -0.00015 0.00000 -0.00015 0.09842 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00015 0.00000 -0.00015 0.00001 81 82 83 81 2S 0.11903 82 9 H 1S 0.00001 0.21350 83 2S 0.00079 0.09842 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.62357 4 2PY 0.77073 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.11215 8 3PY 0.16160 9 3PZ 0.44323 10 4XX 0.01375 11 4YY 0.00876 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00906 15 4YZ 0.00919 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 0.11214 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 1.99192 32 2S 0.71028 33 2PX 0.66454 34 2PY 0.52890 35 2PZ 0.78820 36 3S 0.45776 37 3PX 0.17376 38 3PY 0.09750 39 3PZ 0.30554 40 4XX 0.00400 41 4YY 0.00326 42 4ZZ 0.00679 43 4XY 0.02538 44 4XZ 0.02358 45 4YZ 0.01033 46 4 O 1S 1.99237 47 2S 0.90166 48 2PX 0.81652 49 2PY 0.95715 50 2PZ 1.13825 51 3S 1.00015 52 3PX 0.40190 53 3PY 0.56071 54 3PZ 0.69321 55 4XX 0.01052 56 4YY 0.00015 57 4ZZ -0.01463 58 4XY 0.01100 59 4XZ 0.00467 60 4YZ 0.00377 61 5 O 1S 1.99237 62 2S 0.90166 63 2PX 0.81651 64 2PY 0.95715 65 2PZ 1.13825 66 3S 1.00015 67 3PX 0.40190 68 3PY 0.56071 69 3PZ 0.69321 70 4XX 0.01052 71 4YY 0.00015 72 4ZZ -0.01463 73 4XY 0.01100 74 4XZ 0.00467 75 4YZ 0.00377 76 6 H 1S 0.54037 77 2S 0.31283 78 7 H 1S 0.54037 79 2S 0.31285 80 8 H 1S 0.52711 81 2S 0.30798 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815480 0.635539 -0.059905 -0.044222 0.249932 0.005251 2 C 0.635539 4.815481 -0.059905 0.249932 -0.044222 0.005254 3 C -0.059905 -0.059905 4.648229 0.263304 0.263303 0.362033 4 O -0.044222 0.249932 0.263304 8.165640 -0.040069 -0.042482 5 O 0.249932 -0.044222 0.263303 -0.040069 8.165643 -0.042481 6 H 0.005251 0.005254 0.362033 -0.042482 -0.042481 0.638882 7 H 0.005256 0.005254 0.362016 -0.042501 -0.042501 -0.072934 8 H 0.372818 -0.041709 0.006326 0.002725 -0.034933 -0.000162 9 H -0.041709 0.372818 0.006326 -0.034933 0.002725 -0.000162 7 8 9 1 C 0.005256 0.372818 -0.041709 2 C 0.005254 -0.041709 0.372818 3 C 0.362016 0.006326 0.006326 4 O -0.042501 0.002725 -0.034933 5 O -0.042501 -0.034933 0.002725 6 H -0.072934 -0.000162 -0.000162 7 H 0.638956 -0.000162 -0.000162 8 H -0.000162 0.529374 0.000813 9 H -0.000162 0.000813 0.529374 Mulliken charges: 1 1 C 0.061559 2 C 0.061558 3 C 0.208273 4 O -0.477395 5 O -0.477396 6 H 0.146802 7 H 0.146779 8 H 0.164910 9 H 0.164910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226469 2 C 0.226467 3 C 0.501854 4 O -0.477395 5 O -0.477396 APT charges: 1 1 C 0.240977 2 C 0.240976 3 C 0.778163 4 O -0.631732 5 O -0.631733 6 H -0.080982 7 H -0.081029 8 H 0.082680 9 H 0.082680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323657 2 C 0.323655 3 C 0.616152 4 O -0.631732 5 O -0.631733 Electronic spatial extent (au): = 298.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0003 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0003 ZZZ= -0.0008 XYY= -6.3306 XXY= 0.0002 XXZ= -0.0004 XZZ= 3.4844 YZZ= 0.0001 YYZ= 0.0004 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5170 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= -0.0004 XXXZ= -0.0024 YYYX= 0.0003 YYYZ= -0.0027 ZZZX= 0.0005 ZZZY= -0.0030 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.773465732564D+02 E-N=-9.797047724422D+02 KE= 2.647843107952D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026824 2 O -19.176721 29.026992 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107627 2.295342 7 O -1.013733 2.786321 8 O -0.770243 1.766524 9 O -0.649675 1.924988 10 O -0.614699 1.770096 11 O -0.538741 1.341622 12 O -0.501862 1.253868 13 O -0.451663 1.616613 14 O -0.443384 1.787925 15 O -0.389208 2.026141 16 O -0.357473 2.535431 17 O -0.353814 1.351998 18 O -0.347466 2.236403 19 O -0.191976 1.995306 20 V 0.042419 1.664940 21 V 0.112056 1.840105 22 V 0.118616 1.008534 23 V 0.129507 1.348570 24 V 0.143846 1.909454 25 V 0.165973 1.422625 26 V 0.167023 1.107926 27 V 0.190029 2.555735 28 V 0.327813 1.716732 29 V 0.391420 2.440691 30 V 0.483861 1.792972 31 V 0.518110 1.930682 32 V 0.526154 2.582201 33 V 0.546606 2.673571 34 V 0.585894 1.861137 35 V 0.605872 2.605324 36 V 0.622588 2.152747 37 V 0.670710 2.040778 38 V 0.730505 2.069405 39 V 0.813399 2.644698 40 V 0.813470 2.559993 41 V 0.829087 2.799633 42 V 0.868553 2.450713 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407164 46 V 1.032084 2.468185 47 V 1.058351 2.711878 48 V 1.064793 3.192330 49 V 1.137061 2.683800 50 V 1.212421 2.708589 51 V 1.344269 3.220576 52 V 1.389424 2.541242 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511589 2.854728 56 V 1.575884 2.707609 57 V 1.694893 2.857710 58 V 1.704700 2.715780 59 V 1.892675 3.538111 60 V 1.908061 3.769505 61 V 1.935330 3.487311 62 V 1.973122 3.349173 63 V 1.981752 3.725566 64 V 2.041032 3.725995 65 V 2.185633 3.700333 66 V 2.202678 3.900802 67 V 2.212773 3.449351 68 V 2.219680 3.422865 69 V 2.368026 3.618268 70 V 2.426292 3.728119 71 V 2.547934 4.371566 72 V 2.550061 3.799376 73 V 2.673934 4.398911 74 V 2.730935 4.887189 75 V 2.736047 4.359420 76 V 2.857940 4.565464 77 V 2.906014 4.700548 78 V 3.104386 4.803465 79 V 3.928347 10.624489 80 V 4.016958 11.007290 81 V 4.148086 10.351243 82 V 4.294239 10.115830 83 V 4.342262 10.010257 Total kinetic energy from orbitals= 2.647843107952D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.001 21.920 Approx polarizability: 51.772 0.000 68.670 0.000 0.001 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 --- -110.4731 -15.3941 -1.5426 -0.0009 -0.0005 0.0007 Low frequencies --- 10.4162 514.6145 712.6036 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548496 3.9425886 24.0037362 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 -- -110.4594 514.6145 712.6036 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 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 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 5 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 6 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 7 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 8 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 9 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 726.1076 777.3064 888.3149 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7428 0.0000 9.2214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 2 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 3 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 4 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 5 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 6 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 8 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 9 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 7 8 9 A A A Frequencies -- 943.5040 1014.5109 1018.8803 Red. masses -- 3.3714 5.5103 5.6540 Frc consts -- 1.7683 3.3415 3.4582 IR Inten -- 105.1340 11.5135 8.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 2 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 3 6 0.00 0.31 0.00 0.00 -0.20 0.00 0.49 0.00 0.00 4 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 5 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 6 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 8 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.30 -0.03 0.00 9 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 10 11 12 A A A Frequencies -- 1130.7470 1153.4026 1204.0822 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9298 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 5 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 6 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 7 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 9 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1212.9386 1312.9077 1471.5190 Red. masses -- 2.4573 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7075 2.1018 9.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.00 -0.08 -0.06 0.00 0.06 0.04 0.00 2 6 0.12 -0.01 0.00 0.08 -0.06 0.00 -0.06 0.04 0.00 3 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 8 -0.18 -0.02 0.00 0.02 0.03 0.00 0.05 -0.02 0.00 5 8 -0.18 0.02 0.00 -0.02 0.03 0.00 -0.05 -0.02 0.00 6 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 7 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 -0.67 0.00 8 1 0.51 0.42 0.00 0.41 0.47 0.00 -0.12 -0.17 0.00 9 1 0.51 -0.42 0.00 -0.41 0.47 0.00 0.12 -0.17 0.00 16 17 18 A A A Frequencies -- 1580.4883 1710.9938 3015.4196 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6756 33.6415 103.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 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 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 4 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 5 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 6 1 0.57 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.59 7 1 0.57 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.60 8 1 0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9027 3302.3277 3327.8403 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5864 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.05 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.52 -0.48 0.00 -0.51 0.48 0.00 9 1 0.00 0.00 0.00 -0.52 -0.48 0.00 -0.51 -0.48 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 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83616 210.56951 401.69760 X -0.00006 1.00000 0.00001 Y 1.00000 0.00006 -0.00005 Z 0.00005 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89753 8.57076 4.49279 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (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 1278.09 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.49 1732.40 1745.15 1888.98 2117.18 2273.97 2461.74 4338.51 4391.00 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 0.438193D-19 -19.358335 -44.574214 Total V=0 0.141877D+13 12.151912 27.980811 Vib (Bot) 0.389003D-31 -31.410047 -72.324305 Vib (Bot) 1 0.315206D+00 -0.501406 -1.154529 Vib (V=0) 0.125951D+01 0.100200 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 0.468885D+05 4.671066 10.755528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099702 0.000016464 -0.000004462 2 6 0.000098552 -0.000017861 0.000003569 3 6 -0.000697432 0.000000924 0.000000773 4 8 0.000181396 0.000160998 0.000000476 5 8 0.000178476 -0.000161108 0.000000889 6 1 0.000050511 0.000000155 0.000031000 7 1 0.000051010 0.000000337 -0.000032133 8 1 0.000018691 -0.000048170 0.000001636 9 1 0.000019093 0.000048261 -0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697432 RMS 0.000153459 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367656 RMS 0.000102647 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 --- 0.20551 0.26112 0.26610 0.29717 0.31849 Eigenvalues --- 0.34472 0.38261 0.38530 0.39285 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D11 D14 D10 1 -0.36933 0.36933 -0.36918 0.36917 -0.36915 D13 D7 D5 D8 D6 1 0.36915 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 36.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036808 RMS(Int)= 0.00000019 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 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R3 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R4 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R5 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R6 2.70374 0.00013 0.00000 0.00047 0.00048 2.70421 R7 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 R8 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07695 R9 2.07707 0.00000 0.00000 -0.00008 -0.00008 2.07699 A1 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A2 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A5 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A6 2.03538 0.00008 0.00000 0.00038 0.00038 2.03575 A7 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A9 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A10 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A11 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A12 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 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 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D3 -3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14150 D4 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D5 -0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00034 D6 3.14141 0.00000 0.00000 -0.00008 -0.00008 3.14133 D7 0.00019 0.00000 0.00000 0.00015 0.00015 0.00034 D8 -3.14151 0.00000 0.00000 0.00018 0.00018 -3.14133 D9 -0.00028 0.00000 0.00000 -0.00026 -0.00026 -0.00054 D10 -2.08415 0.00008 0.00000 0.00039 0.00039 -2.08376 D11 2.08359 -0.00008 0.00000 -0.00091 -0.00091 2.08269 D12 0.00026 0.00000 0.00000 0.00027 0.00027 0.00054 D13 2.08413 -0.00008 0.00000 -0.00037 -0.00037 2.08376 D14 -2.08361 0.00008 0.00000 0.00092 0.00092 -2.08269 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-6.544841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3875 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4308 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.4308 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.796 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 132.5851 -DE/DX = 0.0 ! ! A3 A(5,1,8) 116.6189 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 110.796 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 132.5853 -DE/DX = 0.0 ! ! A6 A(4,2,9) 116.6186 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 107.922 -DE/DX = -0.0004 ! ! A8 A(4,3,6) 109.6536 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 109.6538 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 109.6536 -DE/DX = 0.0001 ! ! A11 A(5,3,7) 109.6538 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 110.2664 -DE/DX = 0.0001 ! ! A13 A(2,4,3) 105.243 -DE/DX = 0.0002 ! ! A14 A(1,5,3) 105.243 -DE/DX = 0.0002 ! ! D1 D(5,1,2,4) -0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -179.9942 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 180.0007 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0081 -DE/DX = 0.0 ! ! D5 D(2,1,5,3) -0.0085 -DE/DX = 0.0 ! ! D6 D(8,1,5,3) 179.9896 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.011 -DE/DX = 0.0 ! ! D8 D(9,2,4,3) -179.995 -DE/DX = 0.0 ! ! D9 D(5,3,4,2) -0.016 -DE/DX = 0.0 ! ! D10 D(6,3,4,2) -119.4128 -DE/DX = 0.0001 ! ! D11 D(7,3,4,2) 119.3812 -DE/DX = -0.0001 ! ! D12 D(4,3,5,1) 0.0151 -DE/DX = 0.0 ! ! D13 D(6,3,5,1) 119.412 -DE/DX = -0.0001 ! ! D14 D(7,3,5,1) -119.3821 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d)|C3H4O2|JED15|14-De c-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.4620123779,-0.8106362605,-0.00 00459314|C,-1.461942096,-2.1392410233,-0.000001749|C,-3.600881672,-1.4 750542603,-0.0000627587|O,-2.759055348,-2.6319435019,0.000152391|O,-2. 7591750151,-0.3180722019,0.0000388991|H,-4.2293891286,-1.4750430574,0. 9016402125|H,-4.229060624,-1.4751315638,-0.9020051251|H,-0.6681459417, -0.080941853,-0.0001636604|H,-0.6680018467,-2.8688543879,0.000040722|| Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=8.442e-009|RMS F=1.535e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301236,0. 0000097,-0.0001273|DipoleDeriv=0.5833647,-0.3735926,-0.0000593,-0.3317 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