Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039173/Gau-59615.inp" -scrdir="/home/scan-user-1/run/10039173/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 59616. 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: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.377805.cx1/rwf ---------------------------------------------------------------------- # opt=calcfc freq hf/6-31g(d) geom=connectivity gfprint integral=grid= ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,18=20,19=15,38=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=9,16=1,24=100,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 1.14144 0. 0.00006 C -0.92927 0.68982 0.39362 C -0.97771 -0.65404 0.00017 H 1.26739 0.11302 1.49 H -1.6129 1.41663 0.77084 H -1.76772 -1.37082 -0.00061 H 1.95445 0.14474 -0.69978 O 0.3559 -1.09524 -0.40188 O 0.30637 1.13174 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4995 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4065 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4065 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4011 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0667 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0667 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 124.6968 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 112.9267 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 89.3875 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8066 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7729 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.156 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.9411 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 105.0621 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 117.3761 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.0904 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 109.5931 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 118.2208 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 101.3031 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.0157 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 70.8781 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -145.099 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -25.9232 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -79.0546 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 153.9975 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 34.8 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -2.1707 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -178.4539 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -172.3853 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 11.3315 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -27.5482 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 159.9604 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 9.1061 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -167.7644 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.141437 0.000002 0.000059 2 6 0 -0.929267 0.689822 0.393620 3 6 0 -0.977711 -0.654038 0.000167 4 1 0 1.267392 0.113017 1.490002 5 1 0 -1.612900 1.416633 0.770839 6 1 0 -1.767724 -1.370823 -0.000607 7 1 0 1.954450 0.144736 -0.699780 8 8 0 0.355903 -1.095240 -0.401878 9 8 0 0.306372 1.131743 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217782 0.000000 3 C 2.217782 1.401111 0.000000 4 H 1.499522 2.521917 2.801511 0.000000 5 H 3.191757 1.066724 2.298930 3.242328 0.000000 6 H 3.215957 2.259355 1.066725 3.692644 2.896379 7 H 1.082457 3.131847 3.118579 2.295256 4.062810 8 O 1.406475 2.339002 1.461105 2.422788 3.400141 9 O 1.406475 1.370067 2.199519 2.044907 2.087834 6 7 8 9 6 H 0.000000 7 H 4.079257 0.000000 8 O 2.178706 2.044905 0.000000 9 O 3.250340 2.044493 2.263485 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 -1.035778 -0.420917 0.145142 2 6 0 1.177191 -0.295262 0.070737 3 6 0 0.657565 1.004135 0.002409 4 1 0 -0.783029 -0.817701 1.568956 5 1 0 2.139321 -0.745897 0.166315 6 1 0 1.120687 1.963360 0.059921 7 1 0 -1.876758 -0.756502 -0.448025 8 8 0 -0.799198 0.944865 -0.093273 9 8 0 0.124936 -1.116240 -0.238839 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9295621 8.1684475 4.5780316 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.957336647938 -0.795417282915 0.274278066405 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 -1.957336647938 -0.795417282915 0.274278066405 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 -1.957336647938 -0.795417282915 0.274278066405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.957336647938 -0.795417282915 0.274278066405 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.224569496148 -0.557964541057 0.133672686137 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 2.224569496148 -0.557964541057 0.133672686137 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 2.224569496148 -0.557964541057 0.133672686137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.224569496148 -0.557964541057 0.133672686137 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.242618584436 1.897540068859 0.004552722959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.242618584436 1.897540068859 0.004552722959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.242618584436 1.897540068859 0.004552722959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.242618584436 1.897540068859 0.004552722959 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -1.479710064826 -1.545230826355 2.964896834746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -1.479710064826 -1.545230826355 2.964896834746 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.042731334958 -1.409541284480 0.314288943533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.042731334958 -1.409541284480 0.314288943533 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.117791684035 3.710212659261 0.113233559813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.117791684035 3.710212659261 0.113233559813 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.546559503409 -1.429582275881 -0.846643747817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.546559503409 -1.429582275881 -0.846643747817 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -1.510264741459 1.785536126318 -0.176259909691 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -1.510264741459 1.785536126318 -0.176259909691 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -1.510264741459 1.785536126318 -0.176259909691 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -1.510264741459 1.785536126318 -0.176259909691 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.236094485629 -2.109387094051 -0.451339645719 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.236094485629 -2.109387094051 -0.451339645719 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.236094485629 -2.109387094051 -0.451339645719 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.236094485629 -2.109387094051 -0.451339645719 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.8426291060 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.72D-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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=6975224. 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(RHF) = -265.502962841 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0044 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6949396. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 5.98D-02 7.80D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.53D-03 2.73D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 1.85D-04 2.37D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.66D-06 2.42D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 2.02D-08 2.63D-05. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D-10 1.37D-06. 24 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 7.32D-13 1.53D-07. 3 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.99D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 171 with 24 vectors. 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 -- -20.61319 -20.59190 -11.38101 -11.31326 -11.31115 Alpha occ. eigenvalues -- -1.46862 -1.35601 -1.02915 -0.86846 -0.83085 Alpha occ. eigenvalues -- -0.74344 -0.68446 -0.63220 -0.59209 -0.56897 Alpha occ. eigenvalues -- -0.56154 -0.51456 -0.43289 -0.31919 Alpha virt. eigenvalues -- 0.15969 0.18298 0.26390 0.27562 0.29796 Alpha virt. eigenvalues -- 0.31266 0.33449 0.40650 0.47286 0.57560 Alpha virt. eigenvalues -- 0.69424 0.74931 0.76087 0.78140 0.80271 Alpha virt. eigenvalues -- 0.82455 0.84738 0.89632 0.93860 0.98904 Alpha virt. eigenvalues -- 1.05747 1.10202 1.12122 1.16168 1.19631 Alpha virt. eigenvalues -- 1.21778 1.28331 1.30814 1.32131 1.42213 Alpha virt. eigenvalues -- 1.47178 1.54870 1.65295 1.68629 1.73632 Alpha virt. eigenvalues -- 1.81204 1.83947 1.90721 1.98378 2.04190 Alpha virt. eigenvalues -- 2.12371 2.22824 2.27542 2.35221 2.35885 Alpha virt. eigenvalues -- 2.40202 2.49150 2.53225 2.62248 2.70176 Alpha virt. eigenvalues -- 2.74191 2.76810 2.89336 3.01285 3.02665 Alpha virt. eigenvalues -- 3.08296 3.19705 3.26337 3.39961 4.29760 Alpha virt. eigenvalues -- 4.42126 4.52245 4.67048 4.74465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61319 -20.59190 -11.38101 -11.31326 -11.31115 1 1 C 1S -0.00001 -0.00001 0.99609 0.00016 0.00005 2 2S 0.00031 0.00031 0.02551 -0.00026 -0.00023 3 2PX 0.00007 0.00033 0.00116 0.00015 0.00006 4 2PY 0.00039 -0.00019 0.00060 0.00002 0.00007 5 2PZ -0.00008 -0.00012 -0.00039 -0.00011 -0.00010 6 3S 0.00012 -0.00011 -0.01010 0.00144 0.00148 7 3PX 0.00023 -0.00007 -0.00137 0.00149 0.00105 8 3PY -0.00021 0.00023 -0.00007 0.00064 0.00021 9 3PZ 0.00005 0.00009 0.00009 0.00020 0.00009 10 4XX -0.00002 0.00003 -0.00096 0.00032 0.00004 11 4YY 0.00002 0.00000 -0.00093 0.00008 0.00007 12 4ZZ -0.00006 -0.00004 -0.00138 -0.00007 -0.00008 13 4XY 0.00001 -0.00004 0.00007 0.00002 0.00010 14 4XZ -0.00002 -0.00004 0.00009 -0.00005 -0.00005 15 4YZ 0.00000 0.00000 0.00004 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00001 -0.00014 0.94931 -0.30056 17 2S 0.00008 0.00035 -0.00020 0.02534 -0.00803 18 2PX 0.00005 -0.00027 -0.00009 -0.00095 0.00038 19 2PY -0.00002 -0.00024 -0.00016 -0.00069 0.00006 20 2PZ 0.00001 -0.00008 0.00002 -0.00026 0.00014 21 3S -0.00093 0.00024 -0.00046 -0.00779 0.00569 22 3PX 0.00048 -0.00030 -0.00044 0.00029 -0.00003 23 3PY -0.00032 0.00056 -0.00001 -0.00066 0.00146 24 3PZ 0.00007 0.00005 0.00008 0.00003 -0.00005 25 4XX -0.00005 -0.00005 0.00025 -0.00126 0.00004 26 4YY -0.00005 -0.00001 0.00002 -0.00149 0.00015 27 4ZZ 0.00000 -0.00007 -0.00001 -0.00213 0.00063 28 4XY 0.00002 -0.00002 0.00007 -0.00003 0.00014 29 4XZ -0.00001 0.00000 -0.00004 0.00019 -0.00011 30 4YZ -0.00001 -0.00001 -0.00001 0.00005 -0.00003 31 3 C 1S -0.00002 0.00000 -0.00017 0.30012 0.94947 32 2S 0.00017 0.00002 -0.00038 0.00781 0.02501 33 2PX -0.00038 0.00001 -0.00008 -0.00041 -0.00107 34 2PY -0.00001 0.00006 0.00008 0.00012 -0.00024 35 2PZ -0.00003 0.00001 0.00002 0.00003 0.00005 36 3S 0.00061 -0.00065 0.00114 0.00068 -0.00943 37 3PX -0.00005 -0.00002 -0.00084 0.00063 -0.00073 38 3PY -0.00080 0.00026 -0.00171 -0.00090 0.00113 39 3PZ 0.00002 -0.00004 -0.00001 -0.00008 -0.00020 40 4XX 0.00015 -0.00001 0.00014 -0.00066 -0.00133 41 4YY 0.00001 -0.00004 0.00006 -0.00081 -0.00107 42 4ZZ -0.00005 -0.00001 -0.00010 -0.00072 -0.00202 43 4XY 0.00000 0.00002 0.00013 0.00004 0.00010 44 4XZ 0.00001 0.00000 -0.00002 0.00000 0.00005 45 4YZ 0.00000 0.00001 -0.00001 0.00004 0.00004 46 4 H 1S -0.00003 -0.00002 0.00033 -0.00024 -0.00017 47 2S -0.00007 -0.00006 0.00136 0.00028 -0.00009 48 5 H 1S 0.00001 0.00004 0.00004 -0.00039 0.00005 49 2S -0.00016 0.00018 0.00029 0.00158 -0.00081 50 6 H 1S 0.00004 0.00001 0.00010 -0.00017 -0.00029 51 2S 0.00026 -0.00002 0.00085 0.00038 0.00173 52 7 H 1S 0.00000 0.00001 -0.00012 0.00005 0.00000 53 2S -0.00001 -0.00003 0.00175 0.00048 0.00022 54 8 O 1S 0.99473 0.00053 -0.00013 0.00003 -0.00004 55 2S 0.02118 -0.00003 0.00028 0.00028 0.00061 56 2PX 0.00084 -0.00003 0.00001 0.00007 0.00024 57 2PY -0.00100 0.00004 -0.00018 -0.00003 -0.00003 58 2PZ 0.00024 0.00001 0.00001 0.00004 0.00003 59 3S 0.00326 0.00013 0.00055 -0.00127 -0.00093 60 3PX -0.00062 0.00013 -0.00042 -0.00034 -0.00100 61 3PY 0.00063 0.00000 0.00050 0.00052 0.00048 62 3PZ -0.00014 -0.00003 -0.00006 -0.00024 -0.00018 63 4XX -0.00407 -0.00002 -0.00011 0.00000 -0.00066 64 4YY -0.00397 -0.00007 -0.00065 0.00013 0.00013 65 4ZZ -0.00372 -0.00006 0.00016 0.00019 0.00044 66 4XY -0.00004 0.00000 -0.00007 -0.00005 0.00004 67 4XZ -0.00001 0.00000 -0.00002 -0.00004 -0.00010 68 4YZ 0.00007 0.00000 0.00018 0.00006 0.00006 69 9 O 1S -0.00055 0.99464 -0.00016 -0.00007 0.00009 70 2S -0.00006 0.02129 0.00015 0.00063 0.00001 71 2PX 0.00001 0.00001 -0.00010 0.00011 -0.00004 72 2PY -0.00006 0.00121 0.00014 0.00015 0.00000 73 2PZ 0.00000 0.00050 0.00007 0.00010 0.00003 74 3S 0.00020 0.00386 0.00157 -0.00149 -0.00108 75 3PX 0.00018 0.00004 -0.00022 -0.00035 0.00055 76 3PY 0.00012 -0.00069 -0.00045 -0.00113 0.00004 77 3PZ 0.00000 -0.00025 -0.00021 -0.00065 -0.00014 78 4XX -0.00005 -0.00419 -0.00045 -0.00024 0.00022 79 4YY -0.00004 -0.00405 -0.00029 -0.00008 0.00032 80 4ZZ -0.00005 -0.00390 0.00003 0.00039 0.00002 81 4XY 0.00004 0.00000 0.00023 -0.00032 0.00020 82 4XZ 0.00001 0.00002 0.00015 -0.00012 0.00010 83 4YZ 0.00000 -0.00010 -0.00022 -0.00026 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -1.46862 -1.35601 -1.02915 -0.86846 -0.83085 1 1 C 1S -0.08065 -0.01229 0.09329 -0.12664 -0.04042 2 2S 0.15293 0.02545 -0.19257 0.26155 0.08521 3 2PX 0.07583 -0.04249 0.00207 -0.03230 -0.10479 4 2PY 0.02586 0.11987 0.01480 -0.06560 0.14275 5 2PZ -0.03270 0.00248 0.04837 -0.04837 -0.00361 6 3S 0.02414 0.00021 -0.12917 0.24301 0.08585 7 3PX -0.00823 -0.00673 0.00323 -0.00634 -0.01530 8 3PY -0.00431 0.00030 0.00545 -0.01578 0.01687 9 3PZ 0.00803 -0.00012 0.00043 0.00549 0.00186 10 4XX 0.01000 -0.01606 -0.00179 0.01164 -0.00832 11 4YY 0.01047 0.01998 -0.00614 -0.00651 0.01121 12 4ZZ -0.00809 -0.00252 0.00254 0.00077 -0.00169 13 4XY -0.00350 0.01640 0.00655 0.00267 0.01237 14 4XZ -0.00574 0.00532 -0.00193 0.00842 0.01117 15 4YZ -0.00046 -0.00900 -0.00244 0.00531 -0.00889 16 2 C 1S -0.05885 0.04120 -0.13322 -0.02077 -0.11018 17 2S 0.10770 -0.07850 0.26659 0.04217 0.22731 18 2PX -0.07360 0.04953 -0.01896 0.02045 0.08965 19 2PY -0.02436 0.05840 0.07984 0.20476 -0.09026 20 2PZ -0.01587 0.01521 -0.00953 0.03163 0.00407 21 3S 0.03969 0.00743 0.18877 0.05397 0.18981 22 3PX 0.00209 -0.03381 0.00093 -0.00687 0.06795 23 3PY 0.00097 0.01193 0.02035 0.04263 -0.01786 24 3PZ 0.00125 -0.00451 0.00235 0.00630 0.01094 25 4XX 0.01178 -0.00922 0.00412 -0.00543 0.01462 26 4YY 0.00353 -0.00028 0.01205 0.00145 0.00023 27 4ZZ -0.00763 0.00519 -0.01035 0.00014 -0.00916 28 4XY 0.00928 -0.01344 -0.00996 -0.01839 -0.00688 29 4XZ 0.00495 -0.00438 0.00306 -0.00564 0.00355 30 4YZ 0.00323 -0.00333 0.00029 -0.00572 0.00086 31 3 C 1S -0.04555 -0.03709 -0.13218 -0.07956 0.08705 32 2S 0.08478 0.06927 0.26408 0.16359 -0.17675 33 2PX -0.04435 -0.07308 0.04437 0.11779 0.06551 34 2PY -0.03321 0.01327 -0.07179 -0.06159 -0.15471 35 2PZ -0.00279 -0.00336 0.00413 0.01942 0.00630 36 3S 0.02883 -0.00817 0.18748 0.13987 -0.14451 37 3PX 0.00366 0.01408 0.01452 0.03903 -0.01816 38 3PY 0.00470 0.02777 -0.01158 -0.00044 -0.05927 39 3PZ 0.00093 0.00124 0.00096 0.00873 -0.00201 40 4XX 0.01153 0.01775 0.00016 -0.01160 -0.01136 41 4YY 0.00158 -0.00651 0.01638 0.01611 -0.00499 42 4ZZ -0.00564 -0.00506 -0.01047 -0.00425 0.00888 43 4XY 0.00164 0.00410 -0.00353 0.00308 -0.00944 44 4XZ 0.00097 0.00164 0.00089 -0.00065 -0.00273 45 4YZ -0.00036 0.00021 -0.00053 -0.00147 -0.00168 46 4 H 1S 0.01348 -0.00115 -0.02048 0.04717 0.00897 47 2S 0.00091 -0.00030 -0.00710 0.01976 0.00435 48 5 H 1S 0.01344 -0.01379 0.07917 -0.00689 0.15500 49 2S -0.00263 0.01167 0.01952 -0.00279 0.05388 50 6 H 1S 0.00948 0.01226 0.07903 0.06800 -0.12788 51 2S -0.00503 -0.00859 0.01804 0.01771 -0.04660 52 7 H 1S 0.02517 0.00472 -0.07576 0.13732 0.05327 53 2S 0.00317 -0.00109 -0.02083 0.05427 0.02381 54 8 O 1S -0.11624 -0.16501 0.01623 0.07564 -0.00552 55 2S 0.25922 0.36820 -0.04023 -0.17302 0.01746 56 2PX 0.03479 0.03220 0.11425 0.01123 -0.19561 57 2PY -0.06015 -0.04153 0.07673 -0.14271 -0.16195 58 2PZ 0.00927 0.01314 0.00036 0.01705 0.01489 59 3S 0.24859 0.38513 -0.04125 -0.25248 -0.00317 60 3PX 0.02318 0.03354 0.06020 0.00943 -0.12210 61 3PY -0.03889 -0.03185 0.03841 -0.07449 -0.08794 62 3PZ 0.00465 0.00787 0.00267 0.00594 0.00776 63 4XX 0.00794 0.01082 0.01412 -0.00140 -0.01809 64 4YY 0.01205 0.00765 -0.01440 0.01158 0.01699 65 4ZZ -0.00257 -0.00307 -0.00209 -0.00300 0.00196 66 4XY -0.00104 0.00029 -0.00458 -0.00374 0.00310 67 4XZ 0.00095 0.00096 0.00195 0.00102 -0.00236 68 4YZ -0.00263 -0.00230 0.00136 -0.00221 -0.00369 69 9 O 1S -0.14516 0.13586 0.03159 0.06001 0.04454 70 2S 0.32313 -0.30293 -0.07409 -0.13616 -0.10116 71 2PX -0.00731 -0.01615 0.16168 -0.21598 0.17060 72 2PY 0.07718 -0.03764 0.03985 0.07674 0.05755 73 2PZ 0.02948 -0.02393 0.00020 0.03153 0.01705 74 3S 0.30263 -0.31146 -0.08885 -0.20970 -0.14691 75 3PX -0.00996 -0.01218 0.08034 -0.11332 0.10349 76 3PY 0.04632 -0.03005 0.01744 0.04356 0.03595 77 3PZ 0.01664 -0.01527 0.00147 0.01494 0.01025 78 4XX 0.01151 -0.00798 -0.00473 0.00053 0.00263 79 4YY 0.01057 -0.00518 0.00402 0.00627 0.00314 80 4ZZ -0.00072 0.00036 -0.00191 -0.00193 -0.00038 81 4XY -0.00164 -0.00363 0.01646 -0.01439 0.01129 82 4XZ -0.00086 -0.00091 0.00647 -0.00675 0.00656 83 4YZ 0.00604 -0.00367 0.00139 0.00402 0.00254 11 12 13 14 15 O O O O O Eigenvalues -- -0.74344 -0.68446 -0.63220 -0.59209 -0.56897 1 1 C 1S -0.01604 -0.02292 -0.01298 0.01996 -0.03519 2 2S 0.03544 0.03505 0.02661 -0.03624 0.07985 3 2PX -0.19661 0.10876 -0.12257 0.27291 -0.02017 4 2PY -0.10420 -0.03381 0.17779 0.20260 0.07125 5 2PZ -0.05567 0.22298 0.06716 -0.00631 -0.03729 6 3S 0.07733 0.08735 0.04737 -0.11906 0.08214 7 3PX -0.06180 0.06363 -0.03212 0.10733 -0.00097 8 3PY -0.02963 -0.00400 0.04675 0.06461 0.00457 9 3PZ -0.03423 0.12278 0.03264 -0.00059 -0.01409 10 4XX -0.00507 -0.00093 -0.00953 -0.01840 0.00411 11 4YY -0.00483 0.00411 0.01099 0.02783 -0.00389 12 4ZZ 0.00673 -0.00405 -0.00187 -0.01184 0.00131 13 4XY -0.00312 -0.01048 0.01021 -0.01311 0.02390 14 4XZ 0.01461 0.00538 0.01147 -0.02772 0.00238 15 4YZ 0.00656 0.00119 -0.00554 -0.00619 -0.00357 16 2 C 1S -0.01451 -0.00572 0.03101 0.01602 0.02063 17 2S 0.03095 0.01199 -0.06471 -0.03481 -0.04328 18 2PX 0.22920 0.07290 -0.23537 0.19987 0.08321 19 2PY -0.09437 -0.08575 -0.04194 0.03048 -0.28536 20 2PZ 0.01406 0.13694 -0.04465 0.00918 -0.03189 21 3S 0.06775 0.03075 -0.08649 -0.02098 -0.06734 22 3PX 0.07678 0.02300 -0.11126 0.07996 0.02945 23 3PY -0.04278 -0.02683 0.00324 -0.00703 -0.10624 24 3PZ -0.00060 0.06290 -0.01508 -0.00688 -0.01579 25 4XX -0.00080 0.00918 -0.01275 0.00251 0.01681 26 4YY 0.00305 -0.00028 0.00898 -0.00412 -0.01032 27 4ZZ 0.00084 -0.00541 0.00090 0.00343 -0.00046 28 4XY -0.00741 -0.00168 0.03119 -0.01231 0.00416 29 4XZ -0.00018 -0.01271 0.00259 0.00013 0.00613 30 4YZ -0.00113 -0.00201 0.00855 -0.00140 0.00277 31 3 C 1S -0.02319 0.01101 -0.02899 0.00220 -0.00071 32 2S 0.04875 -0.02057 0.06230 -0.00496 -0.00015 33 2PX 0.08994 -0.04548 0.15844 0.14784 -0.20814 34 2PY 0.22310 0.07148 0.15751 0.10928 0.22851 35 2PZ -0.00318 0.09967 0.04581 0.01421 -0.03714 36 3S 0.08292 -0.02893 0.07100 0.01389 -0.01258 37 3PX 0.02707 -0.01323 0.06985 0.06435 -0.05514 38 3PY 0.07936 0.03262 0.08720 0.04092 0.06653 39 3PZ -0.00246 0.05241 0.02471 0.00447 -0.01621 40 4XX -0.00245 0.00672 -0.02034 -0.00778 0.02105 41 4YY 0.00508 -0.00407 0.02358 0.00854 -0.00726 42 4ZZ -0.00057 0.00067 -0.00105 0.00090 -0.00367 43 4XY 0.00131 0.00178 0.01581 0.01266 0.02301 44 4XZ 0.00151 -0.00598 -0.00668 -0.00195 0.00186 45 4YZ 0.00239 -0.00733 0.00162 0.00196 0.00436 46 4 H 1S -0.00363 0.10033 0.01665 -0.04216 0.00107 47 2S 0.00557 0.07761 0.01690 -0.04327 -0.00586 48 5 H 1S 0.14047 0.06989 -0.16377 0.08933 0.09975 49 2S 0.07098 0.04263 -0.09795 0.06310 0.08327 50 6 H 1S 0.14412 0.01527 0.16557 0.10231 0.07752 51 2S 0.07377 0.00687 0.09812 0.07325 0.06580 52 7 H 1S 0.12439 -0.07969 0.01898 -0.20400 0.05565 53 2S 0.06464 -0.03398 0.01466 -0.14649 0.03208 54 8 O 1S -0.02326 -0.00088 0.01615 0.00025 0.04942 55 2S 0.06091 0.00787 -0.03465 -0.00453 -0.11522 56 2PX -0.11039 0.02930 -0.20151 -0.12987 0.35092 57 2PY 0.16221 0.06307 -0.12260 -0.25995 -0.23708 58 2PZ -0.04509 0.25271 0.16007 0.04310 0.00550 59 3S 0.06687 -0.01247 -0.06698 0.01719 -0.19682 60 3PX -0.07241 0.01199 -0.13277 -0.08883 0.25626 61 3PY 0.10144 0.04619 -0.07744 -0.18481 -0.17299 62 3PZ -0.02546 0.15652 0.10689 0.02827 0.00399 63 4XX 0.00115 0.00266 -0.01200 -0.01917 0.01424 64 4YY -0.00445 -0.00269 0.01138 0.01925 0.00964 65 4ZZ 0.00672 0.00632 0.00371 -0.00293 -0.00867 66 4XY 0.01536 0.00109 0.00894 -0.00385 -0.01303 67 4XZ -0.00249 0.00911 0.00230 -0.00087 0.00266 68 4YZ 0.00461 -0.01232 -0.00911 -0.00521 -0.00173 69 9 O 1S -0.02689 0.01338 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V V Eigenvalues -- 2.76810 2.89336 3.01285 3.02665 3.08296 1 1 C 1S 0.01279 0.06734 -0.00761 0.01610 0.00969 2 2S 0.11027 -0.41749 0.00510 0.00260 0.08666 3 2PX 0.09380 -0.49705 0.00736 0.20676 -0.15348 4 2PY -0.02060 -0.23150 0.07058 -0.48866 0.50078 5 2PZ -0.03739 0.20353 -0.01168 -0.01072 0.02339 6 3S -0.22524 -2.14685 0.21102 -0.43466 -0.19898 7 3PX -0.15099 -0.80701 -0.11204 0.00992 -0.13787 8 3PY 0.04637 -0.25979 0.23861 -0.37011 0.45714 9 3PZ -0.33248 0.16100 -0.03487 -0.06691 -0.10097 10 4XX -0.17440 -0.39419 -0.23246 0.48279 -0.07035 11 4YY -0.01395 -0.05593 0.28592 -0.59508 0.00295 12 4ZZ 0.20646 0.54103 -0.05054 0.17608 0.10724 13 4XY 0.10595 -0.15146 0.03611 -0.05126 0.72917 14 4XZ -0.59259 0.08742 -0.04529 -0.13515 -0.00143 15 4YZ -0.14047 0.00013 0.06710 0.06762 -0.29396 16 2 C 1S -0.00569 0.01980 -0.09533 -0.03473 0.02223 17 2S -0.09205 -0.40823 0.16101 0.04826 -0.23014 18 2PX 0.05907 0.28352 -0.28169 -0.12735 0.32529 19 2PY -0.14007 0.20482 0.32023 -0.06260 0.39663 20 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0.00002 -0.00017 -0.00274 0.00000 0.00000 72 2PY 0.00020 0.00000 -0.00002 0.00000 -0.00001 73 2PZ -0.00001 -0.00001 -0.00021 0.00000 0.00000 74 3S 0.00007 -0.00264 -0.00744 -0.00001 0.00031 75 3PX 0.00018 -0.00410 -0.01034 -0.00002 0.00029 76 3PY 0.00207 0.00000 -0.00011 0.00005 -0.00092 77 3PZ -0.00007 -0.00041 -0.00108 0.00000 0.00002 78 4XX 0.00000 0.00017 0.00057 0.00000 0.00000 79 4YY 0.00002 0.00000 -0.00002 0.00000 -0.00001 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 -0.00001 -0.00007 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00004 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.55355 57 2PY 0.00000 0.59686 58 2PZ 0.00000 0.00000 0.79913 59 3S 0.00000 0.00000 0.00000 0.66666 60 3PX 0.19222 0.00000 0.00000 0.00000 0.26802 61 3PY 0.00000 0.20385 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.30368 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00427 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00152 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00047 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00002 70 2S 0.00000 -0.00001 0.00000 0.00033 -0.00047 71 2PX 0.00000 -0.00001 0.00000 0.00021 -0.00003 72 2PY -0.00002 -0.00007 0.00000 -0.00156 -0.00120 73 2PZ 0.00000 0.00000 0.00000 0.00008 -0.00001 74 3S -0.00052 -0.00047 -0.00004 0.00596 -0.00358 75 3PX -0.00003 -0.00092 -0.00007 0.00293 0.00015 76 3PY -0.00107 -0.00442 -0.00003 -0.00957 -0.00549 77 3PZ -0.00002 0.00003 0.00034 0.00078 -0.00003 78 4XX 0.00000 0.00000 0.00000 0.00001 0.00003 79 4YY 0.00000 0.00000 0.00000 -0.00030 -0.00013 80 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00001 81 4XY 0.00000 0.00002 0.00000 0.00005 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 62 63 64 65 61 3PY 0.28175 62 3PZ 0.00000 0.46907 63 4XX 0.00000 0.00000 0.00305 64 4YY 0.00000 0.00000 -0.00048 0.00315 65 4ZZ 0.00000 0.00000 -0.00013 -0.00017 0.00073 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 70 2S -0.00020 -0.00005 0.00000 0.00000 0.00000 71 2PX -0.00090 -0.00004 0.00000 0.00000 0.00000 72 2PY -0.00467 -0.00001 -0.00001 0.00001 0.00000 73 2PZ 0.00009 0.00036 0.00000 0.00000 0.00000 74 3S -0.00020 -0.00038 -0.00013 -0.00005 0.00002 75 3PX -0.00341 -0.00040 -0.00004 0.00002 -0.00002 76 3PY -0.01940 -0.00006 -0.00022 0.00008 0.00013 77 3PZ 0.00052 0.00477 -0.00001 0.00000 -0.00001 78 4XX -0.00008 -0.00002 0.00000 0.00000 0.00000 79 4YY -0.00026 -0.00001 0.00000 0.00001 0.00000 80 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00020 -0.00001 0.00000 0.00002 0.00000 82 4XZ -0.00001 0.00003 0.00000 0.00000 0.00000 83 4YZ -0.00001 0.00004 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00135 67 4XZ 0.00000 0.00090 68 4YZ 0.00000 0.00000 0.00131 69 9 O 1S 0.00000 0.00000 0.00000 2.07830 70 2S 0.00000 0.00000 0.00000 -0.04237 0.50316 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00007 0.00000 0.00000 -0.03979 0.42132 75 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY -0.00013 0.00000 0.00002 0.00000 0.00000 77 3PZ 0.00000 -0.00001 0.00006 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00049 0.00773 79 4YY 0.00000 0.00000 0.00000 -0.00030 0.00054 80 4ZZ 0.00000 0.00000 0.00000 -0.00028 0.00071 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.49801 72 2PY 0.00000 0.69436 73 2PZ 0.00000 0.00000 0.79357 74 3S 0.00000 0.00000 0.00000 0.64550 75 3PX 0.15654 0.00000 0.00000 0.00000 0.20118 76 3PY 0.00000 0.25369 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.30814 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00962 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00175 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00072 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.37105 77 3PZ 0.00000 0.48904 78 4XX 0.00000 0.00000 0.00108 79 4YY 0.00000 0.00000 -0.00007 0.00238 80 4ZZ 0.00000 0.00000 0.00006 -0.00037 0.00097 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00242 82 4XZ 0.00000 0.00076 83 4YZ 0.00000 0.00000 0.00198 Gross orbital populations: 1 1 1 C 1S 1.99690 2 2S 0.65171 3 2PX 0.64144 4 2PY 0.53531 5 2PZ 0.57839 6 3S 0.54431 7 3PX 0.16383 8 3PY 0.07323 9 3PZ 0.38430 10 4XX 0.02804 11 4YY 0.02465 12 4ZZ 0.00825 13 4XY 0.02395 14 4XZ 0.01752 15 4YZ 0.01686 16 2 C 1S 1.99655 17 2S 0.66953 18 2PX 0.67427 19 2PY 0.67622 20 2PZ 0.54817 21 3S 0.45782 22 3PX 0.22299 23 3PY 0.15177 24 3PZ 0.45269 25 4XX 0.03747 26 4YY 0.02032 27 4ZZ -0.01839 28 4XY 0.02674 29 4XZ 0.00708 30 4YZ 0.01365 31 3 C 1S 1.99650 32 2S 0.66611 33 2PX 0.53058 34 2PY 0.77035 35 2PZ 0.57014 36 3S 0.46332 37 3PX 0.11487 38 3PY 0.26053 39 3PZ 0.47837 40 4XX 0.02307 41 4YY 0.03926 42 4ZZ -0.01857 43 4XY 0.01706 44 4XZ 0.00932 45 4YZ 0.00638 46 4 H 1S 0.40326 47 2S 0.55793 48 5 H 1S 0.52175 49 2S 0.23458 50 6 H 1S 0.52294 51 2S 0.24367 52 7 H 1S 0.53244 53 2S 0.25830 54 8 O 1S 1.99552 55 2S 0.90451 56 2PX 0.83828 57 2PY 0.89470 58 2PZ 1.11142 59 3S 0.95490 60 3PX 0.56227 61 3PY 0.55044 62 3PZ 0.72964 63 4XX 0.02403 64 4YY 0.02151 65 4ZZ 0.00030 66 4XY 0.00374 67 4XZ 0.00365 68 4YZ 0.00397 69 9 O 1S 1.99537 70 2S 0.89667 71 2PX 0.78417 72 2PY 1.00847 73 2PZ 1.10864 74 3S 0.91923 75 3PX 0.44881 76 3PY 0.64721 77 3PZ 0.70296 78 4XX 0.02400 79 4YY 0.00905 80 4ZZ 0.00267 81 4XY 0.01456 82 4XZ 0.00638 83 4YZ 0.00520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.617491 -0.064575 -0.054485 0.377249 0.003278 0.003883 2 C -0.064575 4.775186 0.678347 0.003783 0.384063 -0.028077 3 C -0.054485 0.678347 4.795116 0.010496 -0.022430 0.379009 4 H 0.377249 0.003783 0.010496 0.730592 -0.000589 0.000151 5 H 0.003278 0.384063 -0.022430 -0.000589 0.415703 0.001195 6 H 0.003883 -0.028077 0.379009 0.000151 0.001195 0.432660 7 H 0.398387 0.004752 0.002952 -0.016398 -0.000063 -0.000099 8 O 0.213088 -0.039464 0.217742 -0.045698 0.001449 -0.024682 9 O 0.194389 0.222867 -0.079470 -0.098398 -0.026277 0.002573 7 8 9 1 C 0.398387 0.213088 0.194389 2 C 0.004752 -0.039464 0.222867 3 C 0.002952 0.217742 -0.079470 4 H -0.016398 -0.045698 -0.098398 5 H -0.000063 0.001449 -0.026277 6 H -0.000099 -0.024682 0.002573 7 H 0.464888 -0.034057 -0.029621 8 O -0.034057 8.354304 -0.043796 9 O -0.029621 -0.043796 8.431111 Mulliken charges: 1 1 C 0.311294 2 C 0.063118 3 C 0.072722 4 H 0.038812 5 H 0.243670 6 H 0.233388 7 H 0.209260 8 O -0.598886 9 O -0.573378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.559366 2 C 0.306788 3 C 0.306110 8 O -0.598886 9 O -0.573378 APT charges: 1 1 C -0.493452 2 C -0.369715 3 C -0.420448 4 H 0.197791 5 H 0.633407 6 H 0.619210 7 H 0.540790 8 O -0.399931 9 O -0.307651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.245129 2 C 0.263692 3 C 0.198762 8 O -0.399931 9 O -0.307651 Electronic spatial extent (au): = 300.5584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4038 Y= 0.2140 Z= 0.0965 Tot= 1.4233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0244 YY= -30.0963 ZZ= -31.5795 XY= 2.7014 XZ= 1.5127 YZ= -0.2232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5423 YY= -1.5296 ZZ= -3.0127 XY= 2.7014 XZ= 1.5127 YZ= -0.2232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3619 YYY= 7.3285 ZZZ= -3.9316 XYY= 4.8367 XXY= -5.5369 XXZ= -2.2218 XZZ= -1.5217 YZZ= -0.8440 YYZ= -0.1211 XYZ= -1.2830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.1773 YYYY= -152.2179 ZZZZ= -49.9937 XXXY= -4.8763 XXXZ= 8.5356 YYYX= 5.7731 YYYZ= 1.2485 ZZZX= 3.2258 ZZZY= 1.3891 XXYY= -50.1501 XXZZ= -40.3364 YYZZ= -35.7819 XXYZ= 2.7744 YYXZ= 1.9758 ZZXY= -1.6654 N-N= 1.758426291060D+02 E-N=-9.754046231419D+02 KE= 2.643393466413D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.613193 29.149702 2 O -20.591897 29.144706 3 O -11.381010 16.020007 4 O -11.313257 16.004373 5 O -11.311151 16.014262 6 O -1.468620 2.289130 7 O -1.356015 2.735139 8 O -1.029149 1.698758 9 O -0.868458 1.930790 10 O -0.830853 1.659946 11 O -0.743445 1.327421 12 O -0.684461 1.472113 13 O -0.632203 1.685116 14 O -0.592086 1.672972 15 O -0.568971 2.052234 16 O -0.561541 2.165282 17 O -0.514564 2.404113 18 O -0.432890 1.135091 19 O -0.319190 1.608519 20 V 0.159686 1.356818 21 V 0.182981 1.179859 22 V 0.263898 1.248631 23 V 0.275618 0.969074 24 V 0.297960 1.078524 25 V 0.312664 1.449003 26 V 0.334486 1.525196 27 V 0.406501 2.104405 28 V 0.472864 1.251838 29 V 0.575595 2.450136 30 V 0.694237 2.015875 31 V 0.749315 1.973888 32 V 0.760866 2.071956 33 V 0.781397 2.761557 34 V 0.802710 2.625019 35 V 0.824550 2.563257 36 V 0.847384 2.396415 37 V 0.896319 2.131953 38 V 0.938604 2.049764 39 V 0.989043 2.290180 40 V 1.057468 2.581231 41 V 1.102025 2.832275 42 V 1.121218 2.609966 43 V 1.161680 2.921032 44 V 1.196310 2.385783 45 V 1.217780 3.042608 46 V 1.283310 2.620695 47 V 1.308136 3.056603 48 V 1.321313 3.190987 49 V 1.422129 3.068011 50 V 1.471783 2.726071 51 V 1.548701 3.116176 52 V 1.652950 2.538061 53 V 1.686285 2.748759 54 V 1.736317 2.754037 55 V 1.812038 2.905591 56 V 1.839472 2.759287 57 V 1.907214 2.745860 58 V 1.983778 3.094772 59 V 2.041898 2.941882 60 V 2.123708 3.281841 61 V 2.228240 3.441104 62 V 2.275424 3.659304 63 V 2.352206 3.933570 64 V 2.358854 3.727200 65 V 2.402019 3.551563 66 V 2.491503 3.967979 67 V 2.532245 3.522243 68 V 2.622475 3.634055 69 V 2.701759 3.656177 70 V 2.741910 3.722633 71 V 2.768096 3.734250 72 V 2.893364 4.321923 73 V 3.012854 4.623719 74 V 3.026645 4.386068 75 V 3.082956 4.379889 76 V 3.197053 4.473335 77 V 3.263371 4.688923 78 V 3.399606 4.789859 79 V 4.297602 10.681105 80 V 4.421262 11.031731 81 V 4.522448 10.164437 82 V 4.670480 10.160799 83 V 4.744653 10.019563 Total kinetic energy from orbitals= 2.643393466413D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 32.960 -3.179 39.673 2.614 -3.993 27.826 Calling FoFJK, ICntrl= 100147 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 -0.039717336 0.020591312 0.079339913 2 6 0.025243747 -0.097743996 -0.055857854 3 6 0.032872304 0.063640608 0.028620112 4 1 0.017354002 -0.035054889 -0.089538146 5 1 -0.005014828 -0.004634952 -0.002227445 6 1 0.003865888 -0.003301176 0.001669501 7 1 0.005441573 -0.003234801 0.018484865 8 8 -0.042427154 0.049423593 0.028650817 9 8 0.002381804 0.010314301 -0.009141762 ------------------------------------------------------------------- Cartesian Forces: Max 0.097743996 RMS 0.039826327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091681301 RMS 0.028164945 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01036 0.01327 0.01709 0.02903 0.03985 Eigenvalues --- 0.06644 0.09788 0.11080 0.11533 0.12916 Eigenvalues --- 0.15723 0.18568 0.27368 0.29406 0.32918 Eigenvalues --- 0.38749 0.39985 0.42579 0.43060 0.43525 Eigenvalues --- 0.46835 RFO step: Lambda=-1.23916508D-01 EMin=-1.03626383D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.03968804 RMS(Int)= 0.01417279 Iteration 2 RMS(Cart)= 0.01289758 RMS(Int)= 0.00014704 Iteration 3 RMS(Cart)= 0.00007156 RMS(Int)= 0.00013599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83369 -0.09015 0.00000 -0.28239 -0.28239 2.55129 R2 2.04555 -0.00830 0.00000 -0.00444 -0.00444 2.04111 R3 2.65785 -0.02923 0.00000 0.00079 0.00074 2.65860 R4 2.65785 -0.01254 0.00000 0.00879 0.00883 2.66668 R5 2.64772 -0.09168 0.00000 -0.04797 -0.04796 2.59975 R6 2.01582 -0.00073 0.00000 0.00009 0.00009 2.01591 R7 2.58905 -0.00443 0.00000 0.00297 0.00301 2.59206 R8 2.01582 -0.00065 0.00000 0.00009 0.00009 2.01591 R9 2.76109 -0.05616 0.00000 -0.04072 -0.04076 2.72033 A1 2.17637 -0.02034 0.00000 -0.02816 -0.02867 2.14770 A2 1.97094 -0.02336 0.00000 -0.01084 -0.01109 1.95985 A3 1.56011 0.05510 0.00000 0.06327 0.06317 1.62328 A4 1.91649 0.00939 0.00000 0.00283 0.00262 1.91911 A5 1.91590 0.00446 0.00000 -0.00279 -0.00282 1.91308 A6 1.87023 -0.01508 0.00000 -0.01119 -0.01116 1.85906 A7 2.39007 -0.01934 0.00000 -0.01688 -0.01691 2.37316 A8 1.83368 0.02608 0.00000 0.01876 0.01874 1.85242 A9 2.04860 -0.00613 0.00000 -0.00058 -0.00056 2.04804 A10 2.30541 0.00599 0.00000 -0.00063 -0.00063 2.30478 A11 1.91276 -0.00268 0.00000 0.00417 0.00408 1.91684 A12 2.06334 -0.00288 0.00000 -0.00278 -0.00278 2.06057 A13 1.76807 0.01567 0.00000 0.00698 0.00684 1.77492 A14 1.85032 -0.02550 0.00000 -0.01950 -0.01952 1.83080 D1 1.23706 0.03463 0.00000 0.04751 0.04730 1.28436 D2 -2.53246 -0.01474 0.00000 -0.00749 -0.00727 -2.53972 D3 -0.45245 -0.01300 0.00000 -0.01581 -0.01569 -0.46813 D4 -1.37976 -0.00091 0.00000 -0.01486 -0.01470 -1.39447 D5 2.68776 -0.00415 0.00000 -0.01131 -0.01151 2.67626 D6 0.60737 -0.00907 0.00000 -0.00662 -0.00666 0.60072 D7 -0.03789 0.00419 0.00000 0.00748 0.00744 -0.03045 D8 -3.11461 -0.00381 0.00000 -0.00707 -0.00721 -3.12182 D9 -3.00869 -0.00148 0.00000 -0.00383 -0.00383 -3.01252 D10 0.19777 -0.00949 0.00000 -0.01838 -0.01848 0.17929 D11 -0.48081 0.00490 0.00000 0.01135 0.01126 -0.46955 D12 2.79184 0.00287 0.00000 0.00505 0.00481 2.79665 D13 0.15893 0.01631 0.00000 0.02335 0.02338 0.18232 D14 -2.92804 0.00919 0.00000 0.01106 0.01101 -2.91703 Item Value Threshold Converged? Maximum Force 0.091681 0.000450 NO RMS Force 0.028165 0.000300 NO Maximum Displacement 0.214342 0.001800 NO RMS Displacement 0.048277 0.001200 NO Predicted change in Energy=-3.983755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139005 0.010410 0.035637 2 6 0 -0.932929 0.685178 0.381739 3 6 0 -0.970132 -0.640559 0.016129 4 1 0 1.287990 0.059558 1.376577 5 1 0 -1.636614 1.401580 0.741740 6 1 0 -1.757946 -1.359833 0.015672 7 1 0 1.959068 0.148218 -0.653668 8 8 0 0.345231 -1.076658 -0.373616 9 8 0 0.304280 1.147959 0.012151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206356 0.000000 3 C 2.207396 1.375730 0.000000 4 H 1.350086 2.512684 2.727653 0.000000 5 H 3.184023 1.066774 2.267387 3.279840 0.000000 6 H 3.204729 2.235336 1.066774 3.625529 2.857849 7 H 1.080108 3.118339 3.106607 2.140117 4.055491 8 O 1.406869 2.303979 1.439535 2.289750 3.363539 9 O 1.411147 1.371658 2.196118 2.003486 2.088946 6 7 8 9 6 H 0.000000 7 H 4.066747 0.000000 8 O 2.157566 2.045292 0.000000 9 O 3.246815 2.044779 2.258188 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 -1.075863 -0.298271 0.153677 2 6 0 1.126013 -0.414234 0.074287 3 6 0 0.764600 0.911375 0.005193 4 1 0 -0.960184 -0.621854 1.459298 5 1 0 2.039421 -0.955940 0.175514 6 1 0 1.334808 1.811286 0.060261 7 1 0 -1.947562 -0.537470 -0.437558 8 8 0 -0.666262 1.022128 -0.107192 9 8 0 -0.003111 -1.133283 -0.224866 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0074771 8.3556662 4.6270942 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 177.0919963982 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.52D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998249 0.005396 0.004680 0.058725 Ang= 6.78 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975281. 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(RHF) = -265.542124800 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0037 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 -0.032703789 0.019354434 0.079798028 2 6 0.020116316 -0.074262831 -0.044974365 3 6 0.026116112 0.047761883 0.022742419 4 1 0.014870154 -0.029222532 -0.086830719 5 1 -0.004273903 -0.003968584 -0.001949254 6 1 0.002982701 -0.002626810 0.001653454 7 1 0.004860280 -0.003071891 0.015041612 8 8 -0.034346066 0.037286427 0.020726786 9 8 0.002378195 0.008749904 -0.006207961 ------------------------------------------------------------------- Cartesian Forces: Max 0.086830719 RMS 0.034039869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085665367 RMS 0.023631673 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= -3.92D-02 DEPred=-3.98D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2072D-01 Trust test= 9.83D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05946690 RMS(Int)= 0.06249191 Iteration 2 RMS(Cart)= 0.02997395 RMS(Int)= 0.02961296 Iteration 3 RMS(Cart)= 0.02658385 RMS(Int)= 0.00076776 Iteration 4 RMS(Cart)= 0.00013914 RMS(Int)= 0.00075377 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00075377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55129 -0.08567 -0.56479 0.00000 -0.56479 1.98651 R2 2.04111 -0.00630 -0.00887 0.00000 -0.00887 2.03223 R3 2.65860 -0.02123 0.00149 0.00000 0.00122 2.65982 R4 2.66668 -0.00891 0.01766 0.00000 0.01791 2.68459 R5 2.59975 -0.06977 -0.09593 0.00000 -0.09588 2.50387 R6 2.01591 -0.00050 0.00019 0.00000 0.00019 2.01610 R7 2.59206 -0.00287 0.00601 0.00000 0.00623 2.59829 R8 2.01591 -0.00043 0.00019 0.00000 0.00019 2.01610 R9 2.72033 -0.04472 -0.08152 0.00000 -0.08176 2.63857 A1 2.14770 -0.01868 -0.05734 0.00000 -0.06015 2.08755 A2 1.95985 -0.01870 -0.02218 0.00000 -0.02350 1.93635 A3 1.62328 0.04605 0.12635 0.00000 0.12572 1.74900 A4 1.91911 0.00695 0.00525 0.00000 0.00424 1.92335 A5 1.91308 0.00324 -0.00564 0.00000 -0.00594 1.90713 A6 1.85906 -0.01157 -0.02233 0.00000 -0.02227 1.83679 A7 2.37316 -0.01567 -0.03382 0.00000 -0.03397 2.33919 A8 1.85242 0.02058 0.03747 0.00000 0.03734 1.88976 A9 2.04804 -0.00434 -0.00112 0.00000 -0.00104 2.04700 A10 2.30478 0.00448 -0.00126 0.00000 -0.00124 2.30355 A11 1.91684 -0.00194 0.00816 0.00000 0.00759 1.92443 A12 2.06057 -0.00224 -0.00555 0.00000 -0.00552 2.05505 A13 1.77492 0.01192 0.01369 0.00000 0.01292 1.78784 A14 1.83080 -0.02017 -0.03905 0.00000 -0.03911 1.79169 D1 1.28436 0.02951 0.09461 0.00000 0.09339 1.37775 D2 -2.53972 -0.01162 -0.01453 0.00000 -0.01319 -2.55291 D3 -0.46813 -0.01070 -0.03138 0.00000 -0.03066 -0.49880 D4 -1.39447 -0.00156 -0.02941 0.00000 -0.02867 -1.42313 D5 2.67626 -0.00414 -0.02302 0.00000 -0.02399 2.65227 D6 0.60072 -0.00754 -0.01331 0.00000 -0.01351 0.58721 D7 -0.03045 0.00377 0.01488 0.00000 0.01463 -0.01582 D8 -3.12182 -0.00368 -0.01442 0.00000 -0.01526 -3.13708 D9 -3.01252 -0.00164 -0.00767 0.00000 -0.00766 -3.02018 D10 0.17929 -0.00910 -0.03697 0.00000 -0.03755 0.14174 D11 -0.46955 0.00497 0.02252 0.00000 0.02197 -0.44758 D12 2.79665 0.00250 0.00963 0.00000 0.00827 2.80492 D13 0.18232 0.01419 0.04677 0.00000 0.04692 0.22924 D14 -2.91703 0.00770 0.02203 0.00000 0.02174 -2.89529 Item Value Threshold Converged? Maximum Force 0.085665 0.000450 NO RMS Force 0.023632 0.000300 NO Maximum Displacement 0.439942 0.001800 NO RMS Displacement 0.093625 0.001200 NO Predicted change in Energy=-6.509765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135615 0.025746 0.107314 2 6 0 -0.933618 0.672371 0.361762 3 6 0 -0.953281 -0.614523 0.046935 4 1 0 1.304581 -0.021821 1.143770 5 1 0 -1.674339 1.367118 0.688683 6 1 0 -1.738423 -1.336858 0.045121 7 1 0 1.968436 0.149962 -0.561634 8 8 0 0.324303 -1.042194 -0.319741 9 8 0 0.304677 1.176051 0.040153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.182795 0.000000 3 C 2.185653 1.324991 0.000000 4 H 1.051215 2.470419 2.579202 0.000000 5 H 3.167509 1.066874 2.204239 3.318165 0.000000 6 H 3.181297 2.187458 1.066873 3.492309 2.780245 7 H 1.075412 3.089901 3.080783 1.838101 4.039130 8 O 1.407515 2.233057 1.396271 2.035674 3.288811 9 O 1.420624 1.374954 2.188301 1.911197 2.091316 6 7 8 9 6 H 0.000000 7 H 4.039752 0.000000 8 O 2.115370 2.045220 0.000000 9 O 3.238672 2.045263 2.247336 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 -1.108691 -0.099376 0.174863 2 6 0 1.019053 -0.576276 0.075547 3 6 0 0.901865 0.741929 0.010703 4 1 0 -1.150046 -0.255578 1.213585 5 1 0 1.845204 -1.242864 0.182100 6 1 0 1.623736 1.525894 0.060887 7 1 0 -2.006712 -0.181954 -0.411012 8 8 0 -0.440160 1.101874 -0.127069 9 8 0 -0.208033 -1.132269 -0.199460 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1910278 8.7274824 4.7283706 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 179.9623425070 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.15D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995748 0.009564 0.005391 0.091464 Ang= 10.57 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975411. 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(RHF) = -265.587223316 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0017 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 -0.035080494 0.020745616 -0.025428289 2 6 0.007697985 -0.014739273 -0.022254800 3 6 0.009438435 0.005707376 0.009929470 4 1 0.024025279 -0.019598372 0.022427470 5 1 -0.002846565 -0.002299730 -0.001339634 6 1 0.001135912 -0.001462149 0.001690053 7 1 0.004221523 -0.002509140 0.006840824 8 8 -0.013187219 0.012297426 0.006151075 9 8 0.004595144 0.001858245 0.001983831 ------------------------------------------------------------------- Cartesian Forces: Max 0.035080494 RMS 0.013941424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026861065 RMS 0.009058452 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12049 0.01327 0.01703 0.02913 0.03995 Eigenvalues --- 0.06904 0.10104 0.11337 0.12431 0.13106 Eigenvalues --- 0.15402 0.18918 0.23021 0.28739 0.31244 Eigenvalues --- 0.37962 0.38887 0.41350 0.42968 0.43254 Eigenvalues --- 0.45124 RFO step: Lambda=-1.38747842D-01 EMin=-1.20489713D-01 Quartic linear search produced a step of -0.02834. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.08284371 RMS(Int)= 0.00971022 Iteration 2 RMS(Cart)= 0.01033546 RMS(Int)= 0.00157953 Iteration 3 RMS(Cart)= 0.00005388 RMS(Int)= 0.00157849 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00157849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98651 0.02686 0.01600 0.23300 0.24900 2.23551 R2 2.03223 -0.00128 0.00025 -0.02279 -0.02254 2.00969 R3 2.65982 -0.00568 -0.00003 -0.11288 -0.11273 2.54709 R4 2.68459 -0.00439 -0.00051 -0.08974 -0.09021 2.59438 R5 2.50387 -0.01535 0.00272 -0.24277 -0.24021 2.26366 R6 2.01610 0.00007 -0.00001 -0.00183 -0.00184 2.01426 R7 2.59829 -0.00032 -0.00018 -0.00242 -0.00270 2.59559 R8 2.01610 0.00015 -0.00001 -0.00203 -0.00204 2.01406 R9 2.63857 -0.01749 0.00232 -0.20007 -0.19774 2.44083 A1 2.08755 -0.01241 0.00170 -0.10058 -0.10552 1.98202 A2 1.93635 -0.00976 0.00067 -0.12008 -0.12021 1.81614 A3 1.74900 0.02495 -0.00356 0.17854 0.17349 1.92250 A4 1.92335 0.00176 -0.00012 0.04751 0.04550 1.96885 A5 1.90713 0.00104 0.00017 0.04123 0.03970 1.94683 A6 1.83679 -0.00211 0.00063 -0.02153 -0.02029 1.81650 A7 2.33919 -0.00698 0.00096 -0.05968 -0.05874 2.28045 A8 1.88976 0.00748 -0.00106 0.07196 0.07042 1.96017 A9 2.04700 0.00005 0.00003 -0.00863 -0.00849 2.03851 A10 2.30355 0.00264 0.00004 0.02990 0.02997 2.33352 A11 1.92443 -0.00267 -0.00022 -0.02010 -0.02068 1.90375 A12 2.05505 0.00011 0.00016 -0.00934 -0.00915 2.04590 A13 1.78784 0.00472 -0.00037 0.05520 0.05528 1.84312 A14 1.79169 -0.00693 0.00111 -0.07455 -0.07423 1.71745 D1 1.37775 0.01844 -0.00265 0.11737 0.11192 1.48967 D2 -2.55291 -0.00607 0.00037 -0.08812 -0.08468 -2.63759 D3 -0.49880 -0.00514 0.00087 -0.02781 -0.02562 -0.52442 D4 -1.42313 -0.00264 0.00081 0.01618 0.02037 -1.40276 D5 2.65227 -0.00288 0.00068 0.01193 0.01052 2.66278 D6 0.58721 -0.00431 0.00038 -0.05250 -0.05224 0.53497 D7 -0.01582 0.00266 -0.00041 0.01566 0.01516 -0.00066 D8 -3.13708 -0.00273 0.00043 -0.01224 -0.01261 3.13349 D9 -3.02018 -0.00285 0.00022 -0.02100 -0.02061 -3.04079 D10 0.14174 -0.00824 0.00106 -0.04890 -0.04838 0.09336 D11 -0.44758 0.00597 -0.00062 0.04343 0.04324 -0.40434 D12 2.80492 0.00228 -0.00023 0.01980 0.01852 2.82344 D13 0.22924 0.00826 -0.00133 0.04674 0.04538 0.27461 D14 -2.89529 0.00369 -0.00062 0.02276 0.02225 -2.87303 Item Value Threshold Converged? Maximum Force 0.026861 0.000450 NO RMS Force 0.009058 0.000300 NO Maximum Displacement 0.285020 0.001800 NO RMS Displacement 0.091194 0.001200 NO Predicted change in Energy=-4.504994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085357 0.072658 0.075533 2 6 0 -0.905986 0.622506 0.309495 3 6 0 -0.922543 -0.551759 0.073397 4 1 0 1.345417 -0.172647 1.203203 5 1 0 -1.683775 1.277815 0.628492 6 1 0 -1.682940 -1.298002 0.102289 7 1 0 1.941321 0.151797 -0.550614 8 8 0 0.258046 -0.925144 -0.294166 9 8 0 0.303054 1.198629 0.004732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079066 0.000000 3 C 2.102751 1.197879 0.000000 4 H 1.182982 2.549469 2.561997 0.000000 5 H 3.070221 1.065901 2.057898 3.407364 0.000000 6 H 3.089158 2.082053 1.065794 3.413119 2.629015 7 H 1.063484 3.011397 3.014315 1.880490 3.974862 8 O 1.347861 2.028447 1.291630 1.997684 3.078147 9 O 1.372887 1.373526 2.137910 2.098392 2.083947 6 7 8 9 6 H 0.000000 7 H 3.957710 0.000000 8 O 2.015844 2.014692 0.000000 9 O 3.191685 2.021926 2.145175 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 -1.055195 0.214626 0.148919 2 6 0 0.786786 -0.746675 0.074606 3 6 0 1.032968 0.424257 0.017795 4 1 0 -1.168983 0.310441 1.322511 5 1 0 1.430741 -1.586339 0.202785 6 1 0 1.933911 0.990866 0.074132 7 1 0 -1.954565 0.412692 -0.382965 8 8 0 -0.066838 1.078929 -0.155814 9 8 0 -0.536719 -1.014043 -0.177234 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0351110 9.4354576 5.1781346 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 187.3960635412 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.35D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989139 0.014472 0.002144 0.146255 Ang= 16.90 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975635. 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(RHF) = -265.554647329 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.9982 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 0.028713723 0.001217270 0.059644722 2 6 -0.042369203 0.233551299 0.045160257 3 6 -0.054428152 -0.182637810 -0.018920739 4 1 0.000701159 0.019148958 -0.042691481 5 1 -0.000846086 0.003208543 -0.000166814 6 1 -0.003821055 0.000874590 0.002275020 7 1 0.008999849 -0.001195741 -0.004249793 8 8 0.061452912 -0.080387676 -0.052364802 9 8 0.001596852 0.006220569 0.011313629 ------------------------------------------------------------------- Cartesian Forces: Max 0.233551299 RMS 0.065238312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210490744 RMS 0.042002869 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.26D-02 DEPred=-4.50D-02 R=-7.23D-01 Trust test=-7.23D-01 RLast= 5.38D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01705 0.02908 0.03970 0.06660 Eigenvalues --- 0.09980 0.11215 0.11563 0.12608 0.14653 Eigenvalues --- 0.18812 0.21016 0.25905 0.29648 0.33729 Eigenvalues --- 0.38825 0.40602 0.42869 0.43163 0.44160 Eigenvalues --- 0.78779 RFO step: Lambda=-1.32533574D-02 EMin= 1.32586865D-02 Quartic linear search produced a step of -0.75122. Iteration 1 RMS(Cart)= 0.07352156 RMS(Int)= 0.00658415 Iteration 2 RMS(Cart)= 0.00699235 RMS(Int)= 0.00171765 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00171759 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23551 -0.04451 -0.18706 0.06243 -0.12462 2.11089 R2 2.00969 0.00966 0.01693 0.00019 0.01712 2.02682 R3 2.54709 0.05861 0.08468 -0.00442 0.08022 2.62731 R4 2.59438 0.04170 0.06777 -0.02350 0.04430 2.63868 R5 2.26366 0.21049 0.18045 0.05216 0.23261 2.49628 R6 2.01426 0.00254 0.00138 0.00079 0.00217 2.01643 R7 2.59559 0.00880 0.00203 -0.01675 -0.01541 2.58018 R8 2.01406 0.00218 0.00153 -0.00035 0.00118 2.01524 R9 2.44083 0.08552 0.14855 0.01133 0.16056 2.60139 A1 1.98202 -0.00612 0.07927 -0.14552 -0.06260 1.91943 A2 1.81614 0.01293 0.09031 -0.00234 0.08603 1.90216 A3 1.92250 -0.01168 -0.13033 0.10797 -0.02309 1.89941 A4 1.96885 -0.01561 -0.03418 0.01191 -0.01915 1.94970 A5 1.94683 -0.00552 -0.02982 0.01655 -0.01338 1.93345 A6 1.81650 0.02976 0.01524 0.02762 0.04154 1.85804 A7 2.28045 0.02132 0.04412 -0.02591 0.01864 2.29910 A8 1.96017 -0.03778 -0.05290 0.01366 -0.04099 1.91919 A9 2.03851 0.01711 0.00638 0.01865 0.02547 2.06398 A10 2.33352 0.00115 -0.02251 0.00747 -0.01505 2.31847 A11 1.90375 -0.00994 0.01553 -0.01897 -0.00379 1.89997 A12 2.04590 0.00878 0.00687 0.01117 0.01806 2.06395 A13 1.84312 -0.01610 -0.04153 0.00432 -0.03885 1.80427 A14 1.71745 0.03727 0.05576 0.02529 0.08065 1.79811 D1 1.48967 0.00786 -0.08407 0.15441 0.07222 1.56188 D2 -2.63759 -0.00004 0.06361 -0.01920 0.04077 -2.59682 D3 -0.52442 0.00384 0.01925 0.02514 0.04031 -0.48411 D4 -1.40276 -0.01120 -0.01530 -0.13780 -0.15689 -1.55965 D5 2.66278 0.01006 -0.00790 -0.04227 -0.05154 2.61125 D6 0.53497 0.01334 0.03925 -0.08272 -0.04680 0.48817 D7 -0.00066 0.00131 -0.01139 0.01864 0.00667 0.00601 D8 3.13349 -0.00084 0.00947 -0.04107 -0.03102 3.10247 D9 -3.04079 -0.00717 0.01548 -0.06286 -0.04656 -3.08734 D10 0.09336 -0.00932 0.03634 -0.12257 -0.08425 0.00911 D11 -0.40434 0.01197 -0.03248 0.13199 0.09701 -0.30733 D12 2.82344 0.00394 -0.01391 0.06557 0.05168 2.87512 D13 0.27461 -0.00347 -0.03409 0.05372 0.02028 0.29489 D14 -2.87303 -0.00524 -0.01672 0.00518 -0.01124 -2.88428 Item Value Threshold Converged? Maximum Force 0.210491 0.000450 NO RMS Force 0.042003 0.000300 NO Maximum Displacement 0.191279 0.001800 NO RMS Displacement 0.075354 0.001200 NO Predicted change in Energy=-1.311054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105960 0.050178 0.100432 2 6 0 -0.948351 0.688718 0.313400 3 6 0 -0.962134 -0.609963 0.072131 4 1 0 1.446637 -0.140361 1.147046 5 1 0 -1.721755 1.366425 0.598275 6 1 0 -1.737336 -1.342132 0.087517 7 1 0 1.954177 0.176401 -0.543733 8 8 0 0.299530 -1.004648 -0.311859 9 8 0 0.301224 1.191235 0.089154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161777 0.000000 3 C 2.171082 1.320974 0.000000 4 H 1.117035 2.668015 2.679206 0.000000 5 H 3.158532 1.067050 2.181734 3.551093 0.000000 6 H 3.165916 2.190405 1.066418 3.564343 2.756338 7 H 1.072545 3.069497 3.082616 1.793507 4.028997 8 O 1.390314 2.194457 1.376597 2.047254 3.245910 9 O 1.396330 1.365374 2.200153 2.050428 2.093404 6 7 8 9 6 H 0.000000 7 H 4.041249 0.000000 8 O 2.102908 2.046094 0.000000 9 O 3.251719 2.040267 2.232200 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 -1.099797 0.018081 0.139136 2 6 0 0.945940 -0.674279 0.044906 3 6 0 0.976098 0.646346 0.041466 4 1 0 -1.341859 0.019058 1.229627 5 1 0 1.721393 -1.402182 0.131072 6 1 0 1.770521 1.353685 0.117695 7 1 0 -2.004460 0.021946 -0.436992 8 8 0 -0.302399 1.120161 -0.148177 9 8 0 -0.332481 -1.111835 -0.151130 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2477720 8.8862779 4.7644773 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 180.8886882097 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.06D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998463 0.007039 0.006622 0.054582 Ang= 6.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995706 -0.005760 0.004282 -0.092289 Ang= -10.62 deg. Keep R1 ints in memory in canonical form, NReq=6975454. 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(RHF) = -265.595313803 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0016 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 0.010677631 -0.001537050 0.022403057 2 6 -0.008312021 -0.012480678 -0.003274720 3 6 0.003863597 0.013666774 0.000699387 4 1 -0.005119200 0.003035545 -0.016004944 5 1 0.000111350 0.000449956 -0.000206595 6 1 -0.000037059 -0.000072331 0.000299309 7 1 0.000350725 -0.000137759 -0.005231112 8 8 -0.003633551 -0.004744046 -0.000788874 9 8 0.002098528 0.001819588 0.002104493 ------------------------------------------------------------------- Cartesian Forces: Max 0.022403057 RMS 0.007262188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017075010 RMS 0.003780127 Search for a local minimum. Step number 5 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 4 3 5 DE= -8.09D-03 DEPred=-1.31D-02 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.2426D-01 1.3349D+00 Trust test= 6.17D-01 RLast= 4.45D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.01644 0.02910 0.03946 0.07143 Eigenvalues --- 0.09665 0.11217 0.11443 0.12592 0.13649 Eigenvalues --- 0.19022 0.24202 0.27754 0.29517 0.33591 Eigenvalues --- 0.38840 0.40944 0.42884 0.43179 0.44268 Eigenvalues --- 0.82778 RFO step: Lambda=-2.27308205D-03 EMin= 1.32423949D-02 Quartic linear search produced a step of -0.11404. Iteration 1 RMS(Cart)= 0.03227659 RMS(Int)= 0.00096840 Iteration 2 RMS(Cart)= 0.00101692 RMS(Int)= 0.00021757 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00021757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11089 -0.01708 -0.01418 -0.05547 -0.06965 2.04124 R2 2.02682 0.00340 0.00062 0.00802 0.00863 2.03545 R3 2.62731 0.00349 0.00371 0.02293 0.02658 2.65389 R4 2.63868 0.00200 0.00524 0.00312 0.00823 2.64691 R5 2.49628 -0.01075 0.00087 -0.02064 -0.01966 2.47662 R6 2.01643 0.00015 -0.00004 0.00008 0.00004 2.01647 R7 2.58018 0.00480 0.00206 0.01121 0.01334 2.59352 R8 2.01524 0.00008 0.00010 0.00085 0.00095 2.01618 R9 2.60139 0.00010 0.00424 -0.01085 -0.00660 2.59480 A1 1.91943 0.00173 0.01917 -0.01377 0.00568 1.92510 A2 1.90216 0.00085 0.00390 0.00684 0.01137 1.91353 A3 1.89941 0.00068 -0.01715 0.03180 0.01482 1.91422 A4 1.94970 -0.00092 -0.00300 -0.02139 -0.02423 1.92547 A5 1.93345 0.00092 -0.00300 -0.00175 -0.00471 1.92875 A6 1.85804 -0.00337 -0.00242 0.00034 -0.00247 1.85557 A7 2.29910 0.00078 0.00457 0.00163 0.00629 2.30538 A8 1.91919 -0.00072 -0.00336 0.00316 -0.00008 1.91911 A9 2.06398 -0.00005 -0.00194 -0.00386 -0.00574 2.05824 A10 2.31847 -0.00209 -0.00170 -0.00938 -0.01102 2.30745 A11 1.89997 0.00406 0.00279 0.01411 0.01696 1.91693 A12 2.06395 -0.00198 -0.00102 -0.00487 -0.00582 2.05814 A13 1.80427 -0.00046 -0.00187 0.00662 0.00444 1.80872 A14 1.79811 0.00075 -0.00073 0.01404 0.01303 1.81114 D1 1.56188 0.00050 -0.02100 0.09582 0.07510 1.63698 D2 -2.59682 0.00266 0.00501 0.06925 0.07407 -2.52275 D3 -0.48411 0.00108 -0.00167 0.05483 0.05310 -0.43101 D4 -1.55965 -0.00073 0.01557 -0.09776 -0.08176 -1.64141 D5 2.61125 -0.00389 0.00468 -0.10020 -0.09552 2.51573 D6 0.48817 -0.00119 0.01129 -0.07337 -0.06205 0.42612 D7 0.00601 -0.00003 -0.00249 -0.00526 -0.00762 -0.00160 D8 3.10247 -0.00041 0.00498 -0.00909 -0.00378 3.09869 D9 -3.08734 -0.00028 0.00766 -0.02947 -0.02194 -3.10929 D10 0.00911 -0.00067 0.01512 -0.03330 -0.01810 -0.00899 D11 -0.30733 0.00018 -0.01599 0.06144 0.04572 -0.26162 D12 2.87512 -0.00006 -0.00801 0.04079 0.03333 2.90846 D13 0.29489 0.00059 -0.00749 -0.01251 -0.02013 0.27476 D14 -2.88428 0.00023 -0.00126 -0.01592 -0.01717 -2.90145 Item Value Threshold Converged? Maximum Force 0.017075 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.093711 0.001800 NO RMS Displacement 0.031984 0.001200 NO Predicted change in Energy=-1.359308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118033 0.049389 0.124712 2 6 0 -0.961170 0.685054 0.307746 3 6 0 -0.964515 -0.603830 0.070343 4 1 0 1.495809 -0.140026 1.118789 5 1 0 -1.740196 1.366562 0.567180 6 1 0 -1.745417 -1.330814 0.071342 7 1 0 1.933744 0.176676 -0.567089 8 8 0 0.297591 -1.016368 -0.279405 9 8 0 0.304072 1.189210 0.138744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181893 0.000000 3 C 2.183268 1.310570 0.000000 4 H 1.080177 2.715749 2.714323 0.000000 5 H 3.178081 1.067071 2.175080 3.611898 0.000000 6 H 3.179175 2.175927 1.066918 3.608416 2.742576 7 H 1.077114 3.066645 3.068455 1.770388 4.024952 8 O 1.404377 2.196374 1.373106 2.039277 3.247712 9 O 1.400686 1.372433 2.197496 2.036564 2.096198 6 7 8 9 6 H 0.000000 7 H 4.026952 0.000000 8 O 2.096611 2.045266 0.000000 9 O 3.248919 2.044323 2.244876 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 -1.113933 0.006893 0.127750 2 6 0 0.960824 -0.662078 0.035444 3 6 0 0.971108 0.648444 0.040146 4 1 0 -1.415454 0.010781 1.164983 5 1 0 1.743667 -1.383739 0.106173 6 1 0 1.763487 1.358743 0.117126 7 1 0 -1.979631 0.014039 -0.513101 8 8 0 -0.305006 1.124941 -0.132786 9 8 0 -0.322502 -1.119863 -0.129117 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1839651 8.8935489 4.7230630 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 180.5827160304 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.02D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000168 0.003371 -0.003827 Ang= -0.58 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975410. 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(RHF) = -265.596595898 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 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 0.000240019 -0.000744349 -0.006488222 2 6 -0.000961393 0.000390675 -0.000051775 3 6 0.000035865 0.000074444 -0.001724956 4 1 0.000441690 -0.001082818 0.005363889 5 1 0.000225257 0.000137893 0.000059008 6 1 -0.000038211 -0.000013233 -0.000264027 7 1 -0.001061875 0.000478607 -0.001944313 8 8 0.001241322 0.001059552 0.003509191 9 8 -0.000122673 -0.000300771 0.001541204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006488222 RMS 0.001921128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280692 RMS 0.001126969 Search for a local minimum. Step number 6 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 4 3 5 6 DE= -1.28D-03 DEPred=-1.36D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 7.1352D-01 6.4621D-01 Trust test= 9.43D-01 RLast= 2.15D-01 DXMaxT set to 6.46D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01272 0.01337 0.02903 0.04158 0.07055 Eigenvalues --- 0.09945 0.11242 0.11432 0.12708 0.14549 Eigenvalues --- 0.19034 0.25279 0.29129 0.33309 0.33683 Eigenvalues --- 0.38871 0.40510 0.42881 0.43166 0.44182 Eigenvalues --- 0.82315 RFO step: Lambda=-4.31181616D-04 EMin= 1.27240801D-02 Quartic linear search produced a step of -0.02226. Iteration 1 RMS(Cart)= 0.02072478 RMS(Int)= 0.00035697 Iteration 2 RMS(Cart)= 0.00039617 RMS(Int)= 0.00012708 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04124 0.00528 0.00155 0.01211 0.01366 2.05490 R2 2.03545 0.00050 -0.00019 0.00301 0.00282 2.03827 R3 2.65389 -0.00207 -0.00059 0.00055 -0.00010 2.65379 R4 2.64691 0.00029 -0.00018 0.00332 0.00311 2.65002 R5 2.47662 0.00029 0.00044 -0.00188 -0.00139 2.47523 R6 2.01647 -0.00006 0.00000 -0.00020 -0.00020 2.01627 R7 2.59352 0.00015 -0.00030 0.00180 0.00154 2.59507 R8 2.01618 0.00004 -0.00002 0.00021 0.00019 2.01637 R9 2.59480 0.00004 0.00015 -0.00224 -0.00209 2.59270 A1 1.92510 0.00180 -0.00013 0.01589 0.01577 1.94087 A2 1.91353 -0.00073 -0.00025 -0.00364 -0.00380 1.90973 A3 1.91422 -0.00076 -0.00033 -0.00056 -0.00079 1.91343 A4 1.92547 -0.00016 0.00054 -0.00885 -0.00823 1.91725 A5 1.92875 -0.00020 0.00010 -0.00620 -0.00602 1.92273 A6 1.85557 -0.00005 0.00006 0.00275 0.00242 1.85799 A7 2.30538 0.00061 -0.00014 0.00405 0.00399 2.30937 A8 1.91911 -0.00070 0.00000 -0.00073 -0.00087 1.91824 A9 2.05824 0.00009 0.00013 -0.00332 -0.00313 2.05511 A10 2.30745 0.00010 0.00025 -0.00067 -0.00036 2.30709 A11 1.91693 -0.00006 -0.00038 0.00466 0.00410 1.92103 A12 2.05814 -0.00002 0.00013 -0.00363 -0.00343 2.05471 A13 1.80872 0.00088 -0.00010 0.01005 0.00953 1.81825 A14 1.81114 0.00051 -0.00029 0.00934 0.00871 1.81985 D1 1.63698 -0.00013 -0.00167 0.04996 0.04822 1.68520 D2 -2.52275 0.00154 -0.00165 0.06166 0.06006 -2.46269 D3 -0.43101 0.00118 -0.00118 0.05099 0.04979 -0.38122 D4 -1.64141 0.00041 0.00182 -0.04321 -0.04134 -1.68275 D5 2.51573 -0.00121 0.00213 -0.05868 -0.05661 2.45912 D6 0.42612 -0.00088 0.00138 -0.04627 -0.04489 0.38122 D7 -0.00160 -0.00003 0.00017 -0.00309 -0.00293 -0.00453 D8 3.09869 0.00047 0.00008 0.00805 0.00817 3.10686 D9 -3.10929 0.00001 0.00049 -0.00296 -0.00254 -3.11183 D10 -0.00899 0.00052 0.00040 0.00818 0.00856 -0.00043 D11 -0.26162 0.00038 -0.00102 0.02339 0.02245 -0.23916 D12 2.90846 0.00040 -0.00074 0.02334 0.02263 2.93108 D13 0.27476 -0.00091 0.00045 -0.03570 -0.03537 0.23939 D14 -2.90145 -0.00048 0.00038 -0.02631 -0.02603 -2.92748 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.058633 0.001800 NO RMS Displacement 0.020705 0.001200 NO Predicted change in Energy=-2.191712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123301 0.048464 0.130709 2 6 0 -0.966018 0.685142 0.306989 3 6 0 -0.967297 -0.602368 0.066185 4 1 0 1.526836 -0.140064 1.122711 5 1 0 -1.745729 1.370689 0.552929 6 1 0 -1.749533 -1.327928 0.052062 7 1 0 1.912288 0.178979 -0.593071 8 8 0 0.299682 -1.023452 -0.249779 9 8 0 0.304420 1.186391 0.163627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.191275 0.000000 3 C 2.190513 1.309836 0.000000 4 H 1.087406 2.749670 2.747848 0.000000 5 H 3.187143 1.066963 2.176196 3.649206 0.000000 6 H 3.186505 2.175163 1.067019 3.645806 2.744707 7 H 1.078606 3.057932 3.055672 1.787251 4.014296 8 O 1.404323 2.198017 1.371998 2.042060 3.249608 9 O 1.402330 1.373250 2.196911 2.042945 2.094906 6 7 8 9 6 H 0.000000 7 H 4.011969 0.000000 8 O 2.093584 2.040634 0.000000 9 O 3.248533 2.042721 2.248184 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 -1.120472 -0.003414 0.113588 2 6 0 0.970831 -0.652829 0.033595 3 6 0 0.966580 0.657000 0.033505 4 1 0 -1.457381 -0.001889 1.147484 5 1 0 1.759451 -1.368584 0.098277 6 1 0 1.751911 1.376111 0.101797 7 1 0 -1.955704 -0.002172 -0.568890 8 8 0 -0.314877 1.123589 -0.116633 9 8 0 -0.310111 -1.124590 -0.116217 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1554483 8.8988080 4.7041709 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 180.4252715462 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.02D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000003 0.001950 -0.004797 Ang= -0.59 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975410. 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(RHF) = -265.596868562 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0015 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 -0.000077065 -0.000849138 -0.002269262 2 6 0.000763277 0.000732896 -0.000434209 3 6 -0.000426144 -0.000914985 -0.000432235 4 1 0.000065940 0.000313351 -0.000297701 5 1 0.000029817 -0.000076040 -0.000041425 6 1 -0.000037645 0.000099034 -0.000219924 7 1 -0.000321942 0.000300366 0.000612135 8 8 0.000204925 0.000865569 0.001809929 9 8 -0.000201163 -0.000471054 0.001272691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269262 RMS 0.000749501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780471 RMS 0.000360912 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.73D-04 DEPred=-2.19D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.0868D+00 4.1621D-01 Trust test= 1.24D+00 RLast= 1.39D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00701 0.01331 0.02915 0.04158 0.08140 Eigenvalues --- 0.09881 0.11353 0.11732 0.12640 0.14246 Eigenvalues --- 0.19047 0.25929 0.29382 0.33030 0.35362 Eigenvalues --- 0.38963 0.41472 0.42886 0.43209 0.44299 Eigenvalues --- 0.82639 RFO step: Lambda=-1.31968168D-04 EMin= 7.01301543D-03 Quartic linear search produced a step of 0.43056. Iteration 1 RMS(Cart)= 0.02325360 RMS(Int)= 0.00044037 Iteration 2 RMS(Cart)= 0.00046964 RMS(Int)= 0.00022548 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 -0.00030 0.00588 -0.00783 -0.00195 2.05295 R2 2.03827 -0.00061 0.00121 -0.00182 -0.00060 2.03767 R3 2.65379 -0.00078 -0.00004 -0.00339 -0.00354 2.65025 R4 2.65002 -0.00034 0.00134 0.00158 0.00284 2.65286 R5 2.47523 0.00046 -0.00060 -0.00112 -0.00161 2.47362 R6 2.01627 -0.00008 -0.00009 -0.00019 -0.00028 2.01599 R7 2.59507 -0.00050 0.00066 -0.00353 -0.00282 2.59225 R8 2.01637 -0.00004 0.00008 -0.00030 -0.00022 2.01615 R9 2.59270 -0.00018 -0.00090 -0.00021 -0.00109 2.59161 A1 1.94087 -0.00018 0.00679 -0.01187 -0.00510 1.93577 A2 1.90973 -0.00002 -0.00164 0.00556 0.00409 1.91382 A3 1.91343 -0.00044 -0.00034 0.00001 -0.00018 1.91325 A4 1.91725 0.00066 -0.00354 0.00610 0.00271 1.91996 A5 1.92273 -0.00004 -0.00259 -0.00154 -0.00397 1.91875 A6 1.85799 0.00003 0.00104 0.00246 0.00282 1.86082 A7 2.30937 -0.00008 0.00172 -0.00238 -0.00053 2.30884 A8 1.91824 0.00010 -0.00037 0.00313 0.00250 1.92074 A9 2.05511 -0.00002 -0.00135 -0.00069 -0.00190 2.05321 A10 2.30709 0.00024 -0.00015 0.00105 0.00103 2.30812 A11 1.92103 -0.00055 0.00177 -0.00115 0.00032 1.92135 A12 2.05471 0.00031 -0.00148 -0.00002 -0.00136 2.05335 A13 1.81825 0.00054 0.00410 0.00712 0.01052 1.82876 A14 1.81985 0.00018 0.00375 0.00487 0.00797 1.82782 D1 1.68520 0.00010 0.02076 0.03867 0.05934 1.74454 D2 -2.46269 0.00029 0.02586 0.03146 0.05742 -2.40527 D3 -0.38122 0.00062 0.02144 0.03435 0.05579 -0.32543 D4 -1.68275 -0.00040 -0.01780 -0.04290 -0.06059 -1.74334 D5 2.45912 0.00014 -0.02437 -0.02702 -0.05150 2.40762 D6 0.38122 -0.00065 -0.01933 -0.03491 -0.05423 0.32699 D7 -0.00453 0.00007 -0.00126 0.00719 0.00592 0.00138 D8 3.10686 0.00016 0.00352 0.00213 0.00569 3.11255 D9 -3.11183 -0.00001 -0.00109 0.00477 0.00357 -3.10826 D10 -0.00043 0.00008 0.00369 -0.00029 0.00334 0.00291 D11 -0.23916 0.00038 0.00967 0.02194 0.03172 -0.20744 D12 2.93108 0.00031 0.00974 0.01997 0.02975 2.96083 D13 0.23939 -0.00044 -0.01523 -0.02085 -0.03625 0.20314 D14 -2.92748 -0.00036 -0.01121 -0.02506 -0.03640 -2.96388 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.074434 0.001800 NO RMS Displacement 0.023193 0.001200 NO Predicted change in Energy=-8.205033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126582 0.045486 0.136588 2 6 0 -0.969669 0.684715 0.305803 3 6 0 -0.972163 -0.601971 0.065240 4 1 0 1.566225 -0.136130 1.113284 5 1 0 -1.751359 1.373667 0.534723 6 1 0 -1.757294 -1.323475 0.029428 7 1 0 1.891928 0.182905 -0.610450 8 8 0 0.299699 -1.030985 -0.216033 9 8 0 0.304003 1.181639 0.193778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.198071 0.000000 3 C 2.197504 1.308984 0.000000 4 H 1.086373 2.785062 2.785466 0.000000 5 H 3.194546 1.066818 2.175019 3.690608 0.000000 6 H 3.194100 2.174756 1.066902 3.691924 2.744073 7 H 1.078287 3.046320 3.045588 1.783010 4.000360 8 O 1.402450 2.197096 1.371423 2.042532 3.248511 9 O 1.403834 1.371758 2.196904 2.043334 2.092279 6 7 8 9 6 H 0.000000 7 H 3.999430 0.000000 8 O 2.092133 2.040658 0.000000 9 O 3.248315 2.041019 2.250259 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 -1.125938 -0.001835 0.096399 2 6 0 0.972571 -0.652521 0.030205 3 6 0 0.969556 0.656458 0.028735 4 1 0 -1.510102 -0.003389 1.112579 5 1 0 1.761518 -1.368440 0.086070 6 1 0 1.755845 1.375623 0.081938 7 1 0 -1.932022 -0.003744 -0.619792 8 8 0 -0.313252 1.124335 -0.098919 9 8 0 -0.308294 -1.125918 -0.100185 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1354901 8.9189771 4.6881021 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 180.3851580521 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.01D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000022 0.002281 0.000096 Ang= 0.26 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975354. 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(RHF) = -265.596970780 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0015 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 -0.000087684 0.000903987 -0.000838194 2 6 0.000226230 0.001051417 -0.000190730 3 6 -0.000221267 -0.000972717 -0.000107516 4 1 -0.000031117 -0.000047364 0.000219066 5 1 -0.000074751 -0.000015530 -0.000069520 6 1 0.000035446 0.000003603 0.000067113 7 1 0.000145044 -0.000036739 -0.000011593 8 8 -0.000172028 -0.000770219 0.000132609 9 8 0.000180126 -0.000116438 0.000798765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051417 RMS 0.000436390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003310 RMS 0.000244623 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.02D-04 DEPred=-8.21D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.0868D+00 4.6586D-01 Trust test= 1.25D+00 RLast= 1.55D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00475 0.01337 0.02918 0.04186 0.08133 Eigenvalues --- 0.09949 0.11343 0.11832 0.12737 0.14061 Eigenvalues --- 0.19067 0.26219 0.29091 0.33069 0.35311 Eigenvalues --- 0.39219 0.41615 0.42852 0.43203 0.44178 Eigenvalues --- 0.83731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.61103936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26953 -0.26953 Iteration 1 RMS(Cart)= 0.00842949 RMS(Int)= 0.00008812 Iteration 2 RMS(Cart)= 0.00006472 RMS(Int)= 0.00007230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05295 0.00019 -0.00053 0.00079 0.00026 2.05321 R2 2.03767 0.00011 -0.00016 0.00076 0.00060 2.03827 R3 2.65025 0.00066 -0.00095 0.00346 0.00248 2.65273 R4 2.65286 -0.00017 0.00077 -0.00106 -0.00033 2.65254 R5 2.47362 0.00100 -0.00043 0.00126 0.00086 2.47448 R6 2.01599 0.00003 -0.00007 0.00008 0.00001 2.01600 R7 2.59225 -0.00006 -0.00076 -0.00014 -0.00088 2.59136 R8 2.01615 -0.00003 -0.00006 -0.00005 -0.00011 2.01604 R9 2.59161 0.00007 -0.00029 -0.00090 -0.00118 2.59044 A1 1.93577 0.00002 -0.00137 0.00158 0.00020 1.93597 A2 1.91382 -0.00028 0.00110 -0.00314 -0.00198 1.91183 A3 1.91325 -0.00023 -0.00005 -0.00019 -0.00019 1.91306 A4 1.91996 0.00007 0.00073 -0.00127 -0.00049 1.91947 A5 1.91875 0.00009 -0.00107 0.00167 0.00065 1.91941 A6 1.86082 0.00034 0.00076 0.00132 0.00186 1.86268 A7 2.30884 -0.00010 -0.00014 -0.00072 -0.00082 2.30802 A8 1.92074 0.00008 0.00067 0.00047 0.00105 1.92179 A9 2.05321 0.00003 -0.00051 0.00027 -0.00020 2.05301 A10 2.30812 0.00007 0.00028 -0.00078 -0.00046 2.30767 A11 1.92135 -0.00011 0.00009 0.00081 0.00081 1.92216 A12 2.05335 0.00005 -0.00037 0.00000 -0.00032 2.05303 A13 1.82876 -0.00019 0.00283 -0.00052 0.00210 1.83086 A14 1.82782 0.00000 0.00215 0.00090 0.00282 1.83064 D1 1.74454 0.00000 0.01599 0.00539 0.02135 1.76589 D2 -2.40527 -0.00012 0.01548 0.00447 0.01998 -2.38529 D3 -0.32543 0.00022 0.01504 0.00654 0.02159 -0.30384 D4 -1.74334 -0.00005 -0.01633 -0.00503 -0.02133 -1.76467 D5 2.40762 0.00002 -0.01388 -0.00796 -0.02187 2.38575 D6 0.32699 -0.00031 -0.01462 -0.00811 -0.02273 0.30427 D7 0.00138 0.00000 0.00159 -0.00371 -0.00212 -0.00073 D8 3.11255 0.00002 0.00153 -0.00222 -0.00067 3.11188 D9 -3.10826 -0.00019 0.00096 -0.00447 -0.00353 -3.11179 D10 0.00291 -0.00017 0.00090 -0.00298 -0.00209 0.00082 D11 -0.20744 0.00030 0.00855 0.00676 0.01535 -0.19209 D12 2.96083 0.00015 0.00802 0.00615 0.01418 2.97502 D13 0.20314 -0.00012 -0.00977 -0.00253 -0.01234 0.19080 D14 -2.96388 -0.00010 -0.00981 -0.00130 -0.01114 -2.97501 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.025376 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-1.178548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127790 0.045782 0.138454 2 6 0 -0.970621 0.685091 0.305016 3 6 0 -0.973178 -0.602125 0.064813 4 1 0 1.578968 -0.136750 1.109861 5 1 0 -1.753795 1.374924 0.526107 6 1 0 -1.759350 -1.322109 0.023441 7 1 0 1.884354 0.184866 -0.617625 8 8 0 0.299453 -1.034269 -0.204911 9 8 0 0.304330 1.180443 0.207207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199952 0.000000 3 C 2.199835 1.309439 0.000000 4 H 1.086513 2.797071 2.796810 0.000000 5 H 3.196940 1.066823 2.175058 3.705838 0.000000 6 H 3.196863 2.174910 1.066844 3.705368 2.743482 7 H 1.078605 3.041772 3.041475 1.783509 3.995058 8 O 1.403764 2.197570 1.370799 2.042382 3.248757 9 O 1.403662 1.371291 2.197692 2.043155 2.091745 6 7 8 9 6 H 0.000000 7 H 3.994812 0.000000 8 O 2.091332 2.041699 0.000000 9 O 3.248894 2.041568 2.252735 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 -1.127714 0.000238 0.089586 2 6 0 0.971505 -0.654941 0.027850 3 6 0 0.971653 0.654497 0.027329 4 1 0 -1.527265 0.001045 1.099967 5 1 0 1.759640 -1.372164 0.078307 6 1 0 1.760181 1.371318 0.077812 7 1 0 -1.922959 0.000532 -0.639093 8 8 0 -0.309746 1.126399 -0.092739 9 8 0 -0.310537 -1.126336 -0.092958 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1319213 8.9141422 4.6802887 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 180.3298196256 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.02D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 0.000761 0.001176 Ang= 0.16 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=6975354. 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(RHF) = -265.596984701 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0015 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 -0.000075907 -0.000034434 -0.000138680 2 6 -0.000127502 0.000102027 -0.000108093 3 6 -0.000373947 0.000005141 0.000063350 4 1 0.000078947 0.000111307 -0.000086615 5 1 -0.000010952 0.000004042 0.000022636 6 1 -0.000009374 -0.000008029 0.000009354 7 1 0.000086694 -0.000019114 0.000094167 8 8 0.000311966 -0.000216806 -0.000054479 9 8 0.000120074 0.000055866 0.000198360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373947 RMS 0.000130007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391187 RMS 0.000087332 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.39D-05 DEPred=-1.18D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.0868D+00 1.7846D-01 Trust test= 1.18D+00 RLast= 5.95D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00332 0.01341 0.02934 0.04167 0.08611 Eigenvalues --- 0.09989 0.11351 0.11570 0.12784 0.13893 Eigenvalues --- 0.19501 0.26065 0.28996 0.33162 0.35255 Eigenvalues --- 0.39493 0.41472 0.42862 0.43182 0.44385 Eigenvalues --- 0.81294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.99160429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04660 0.05785 -0.10445 Iteration 1 RMS(Cart)= 0.00307910 RMS(Int)= 0.00003663 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00003595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05321 -0.00006 -0.00019 0.00021 0.00002 2.05323 R2 2.03827 -0.00001 -0.00003 0.00018 0.00015 2.03842 R3 2.65273 0.00011 -0.00025 0.00034 0.00007 2.65280 R4 2.65254 0.00006 0.00028 0.00022 0.00048 2.65302 R5 2.47448 0.00012 -0.00013 -0.00031 -0.00042 2.47406 R6 2.01600 0.00002 -0.00003 0.00006 0.00003 2.01603 R7 2.59136 0.00014 -0.00034 0.00026 -0.00006 2.59130 R8 2.01604 0.00001 -0.00003 0.00001 -0.00002 2.01602 R9 2.59044 0.00039 -0.00017 0.00174 0.00158 2.59202 A1 1.93597 -0.00012 -0.00052 -0.00121 -0.00173 1.93423 A2 1.91183 0.00008 0.00033 0.00080 0.00116 1.91300 A3 1.91306 -0.00009 -0.00003 -0.00042 -0.00042 1.91264 A4 1.91947 0.00005 0.00026 0.00003 0.00031 1.91978 A5 1.91941 0.00005 -0.00038 0.00054 0.00019 1.91959 A6 1.86268 0.00003 0.00038 0.00031 0.00059 1.86327 A7 2.30802 0.00000 -0.00009 -0.00010 -0.00017 2.30784 A8 1.92179 -0.00001 0.00031 0.00026 0.00052 1.92231 A9 2.05301 0.00001 -0.00021 -0.00012 -0.00031 2.05271 A10 2.30767 0.00002 0.00009 0.00029 0.00040 2.30806 A11 1.92216 -0.00004 0.00007 -0.00002 0.00000 1.92217 A12 2.05303 0.00002 -0.00016 -0.00025 -0.00038 2.05264 A13 1.83086 -0.00003 0.00120 -0.00039 0.00070 1.83156 A14 1.83064 0.00007 0.00096 0.00021 0.00106 1.83170 D1 1.76589 0.00002 0.00719 0.00089 0.00807 1.77396 D2 -2.38529 -0.00005 0.00693 -0.00007 0.00688 -2.37841 D3 -0.30384 0.00006 0.00683 0.00078 0.00761 -0.29623 D4 -1.76467 -0.00012 -0.00732 -0.00205 -0.00935 -1.77402 D5 2.38575 0.00005 -0.00640 -0.00063 -0.00704 2.37871 D6 0.30427 -0.00006 -0.00672 -0.00114 -0.00786 0.29640 D7 -0.00073 0.00001 0.00052 -0.00008 0.00044 -0.00029 D8 3.11188 0.00003 0.00056 0.00055 0.00112 3.11300 D9 -3.11179 -0.00004 0.00021 -0.00146 -0.00126 -3.11305 D10 0.00082 -0.00003 0.00025 -0.00083 -0.00058 0.00024 D11 -0.19209 0.00006 0.00403 0.00125 0.00530 -0.18679 D12 2.97502 0.00001 0.00377 0.00010 0.00388 2.97889 D13 0.19080 -0.00003 -0.00436 0.00000 -0.00438 0.18642 D14 -2.97501 -0.00001 -0.00432 0.00054 -0.00380 -2.97881 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.010548 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-1.871342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128195 0.045384 0.139154 2 6 0 -0.971323 0.685088 0.304465 3 6 0 -0.974252 -0.601942 0.064488 4 1 0 1.584550 -0.135952 1.108375 5 1 0 -1.754639 1.375383 0.523672 6 1 0 -1.760592 -1.321604 0.021010 7 1 0 1.882116 0.185301 -0.619519 8 8 0 0.299659 -1.035564 -0.201046 9 8 0 0.304236 1.179759 0.211763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.201028 0.000000 3 C 2.201111 1.309215 0.000000 4 H 1.086522 2.802296 2.802555 0.000000 5 H 3.198044 1.066838 2.174780 3.711629 0.000000 6 H 3.198079 2.174881 1.066834 3.711887 2.743437 7 H 1.078684 3.040666 3.040799 1.782517 3.993641 8 O 1.403801 2.198086 1.371636 2.043240 3.249311 9 O 1.403919 1.371257 2.197881 2.043088 2.091536 6 7 8 9 6 H 0.000000 7 H 3.993791 0.000000 8 O 2.091832 2.042009 0.000000 9 O 3.249111 2.041980 2.253462 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 -1.128442 -0.000553 0.087235 2 6 0 0.972440 -0.654146 0.026940 3 6 0 0.971891 0.655069 0.026828 4 1 0 -1.534685 -0.001051 1.094954 5 1 0 1.761140 -1.370838 0.076419 6 1 0 1.759818 1.372599 0.076403 7 1 0 -1.920169 -0.001116 -0.645382 8 8 0 -0.310787 1.126618 -0.090485 9 8 0 -0.309392 -1.126844 -0.090567 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1254179 8.9141640 4.6766177 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 180.2929063587 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.02D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000293 -0.000403 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=6975354. 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(RHF) = -265.596986153 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0015 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 0.000034377 0.000037942 0.000080049 2 6 0.000014919 0.000272475 0.000004522 3 6 0.000202685 -0.000376014 -0.000076040 4 1 -0.000064685 -0.000007204 -0.000090646 5 1 -0.000003814 0.000002141 0.000002438 6 1 0.000001166 0.000000450 -0.000002652 7 1 -0.000004203 -0.000003607 -0.000026323 8 8 -0.000210238 0.000072246 0.000067624 9 8 0.000029794 0.000001571 0.000041027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376014 RMS 0.000112471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273612 RMS 0.000064556 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -1.45D-06 DEPred=-1.87D-06 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.0868D+00 6.4322D-02 Trust test= 7.76D-01 RLast= 2.14D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00254 0.01343 0.02945 0.04172 0.08596 Eigenvalues --- 0.10204 0.11363 0.11442 0.12803 0.13876 Eigenvalues --- 0.20871 0.28259 0.30322 0.33620 0.35141 Eigenvalues --- 0.39605 0.41570 0.43018 0.43165 0.47067 Eigenvalues --- 0.77430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.57073610D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70812 0.39686 -0.07835 -0.02663 Iteration 1 RMS(Cart)= 0.00061999 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05323 -0.00011 -0.00003 -0.00029 -0.00032 2.05291 R2 2.03842 0.00002 0.00000 0.00005 0.00005 2.03847 R3 2.65280 0.00002 0.00015 0.00001 0.00015 2.65295 R4 2.65302 -0.00002 -0.00010 0.00005 -0.00006 2.65297 R5 2.47406 0.00027 0.00017 0.00021 0.00039 2.47444 R6 2.01603 0.00000 -0.00001 0.00001 0.00000 2.01603 R7 2.59130 -0.00001 -0.00015 0.00020 0.00006 2.59136 R8 2.01602 0.00000 -0.00001 0.00002 0.00001 2.01603 R9 2.59202 -0.00023 -0.00061 -0.00017 -0.00078 2.59123 A1 1.93423 0.00002 0.00039 -0.00025 0.00013 1.93437 A2 1.91300 -0.00005 -0.00044 0.00021 -0.00022 1.91278 A3 1.91264 0.00000 0.00010 -0.00001 0.00010 1.91274 A4 1.91978 -0.00001 -0.00007 -0.00008 -0.00014 1.91964 A5 1.91959 -0.00001 -0.00009 0.00012 0.00004 1.91963 A6 1.86327 0.00005 0.00010 0.00003 0.00009 1.86335 A7 2.30784 0.00001 -0.00005 0.00011 0.00007 2.30792 A8 1.92231 -0.00002 0.00002 -0.00008 -0.00007 1.92224 A9 2.05271 0.00001 0.00002 -0.00002 0.00001 2.05271 A10 2.30806 0.00001 -0.00014 -0.00005 -0.00018 2.30788 A11 1.92217 -0.00003 0.00009 0.00003 0.00010 1.92227 A12 2.05264 0.00001 0.00004 0.00002 0.00007 2.05272 A13 1.83156 0.00004 0.00030 0.00006 0.00032 1.83188 A14 1.83170 -0.00004 0.00020 -0.00003 0.00013 1.83183 D1 1.77396 0.00000 0.00147 0.00008 0.00154 1.77551 D2 -2.37841 -0.00001 0.00162 -0.00015 0.00147 -2.37694 D3 -0.29623 0.00000 0.00153 -0.00004 0.00149 -0.29474 D4 -1.77402 0.00000 -0.00112 -0.00034 -0.00146 -1.77548 D5 2.37871 -0.00002 -0.00161 -0.00010 -0.00172 2.37699 D6 0.29640 -0.00002 -0.00154 -0.00008 -0.00162 0.29479 D7 -0.00029 0.00001 -0.00019 0.00049 0.00030 0.00001 D8 3.11300 0.00000 -0.00025 0.00039 0.00015 3.11315 D9 -3.11305 -0.00001 0.00009 -0.00008 0.00001 -3.11304 D10 0.00024 -0.00001 0.00004 -0.00018 -0.00014 0.00010 D11 -0.18679 0.00002 0.00091 0.00016 0.00108 -0.18571 D12 2.97889 0.00001 0.00115 -0.00032 0.00083 2.97973 D13 0.18642 0.00000 -0.00098 0.00013 -0.00086 0.18556 D14 -2.97881 -0.00001 -0.00103 0.00004 -0.00099 -2.97981 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-2.883898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0865 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0787 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4038 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4039 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3092 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.0668 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3713 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0668 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3716 -DE/DX = -0.0002 ! ! A1 A(4,1,7) 110.8235 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.6068 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5861 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.9954 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.9846 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.7573 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.2297 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.1403 -DE/DX = 0.0 ! ! A9 A(5,2,9) 117.6114 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.2422 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.132 -DE/DX = 0.0 ! ! A12 A(6,3,8) 117.6078 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.9405 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.9487 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 101.6407 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.2729 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -16.9727 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -101.6441 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.29 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 16.9827 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0166 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 178.362 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -178.3646 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.014 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -10.7024 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.678 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 10.681 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.6735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128195 0.045384 0.139154 2 6 0 -0.971323 0.685088 0.304465 3 6 0 -0.974252 -0.601942 0.064488 4 1 0 1.584550 -0.135952 1.108375 5 1 0 -1.754639 1.375383 0.523672 6 1 0 -1.760592 -1.321604 0.021010 7 1 0 1.882116 0.185301 -0.619519 8 8 0 0.299659 -1.035564 -0.201046 9 8 0 0.304236 1.179759 0.211763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.201028 0.000000 3 C 2.201111 1.309215 0.000000 4 H 1.086522 2.802296 2.802555 0.000000 5 H 3.198044 1.066838 2.174780 3.711629 0.000000 6 H 3.198079 2.174881 1.066834 3.711887 2.743437 7 H 1.078684 3.040666 3.040799 1.782517 3.993641 8 O 1.403801 2.198086 1.371636 2.043240 3.249311 9 O 1.403919 1.371257 2.197881 2.043088 2.091536 6 7 8 9 6 H 0.000000 7 H 3.993791 0.000000 8 O 2.091832 2.042009 0.000000 9 O 3.249111 2.041980 2.253462 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 -1.128442 -0.000553 0.087235 2 6 0 0.972440 -0.654146 0.026940 3 6 0 0.971891 0.655069 0.026828 4 1 0 -1.534685 -0.001051 1.094954 5 1 0 1.761140 -1.370838 0.076419 6 1 0 1.759818 1.372599 0.076403 7 1 0 -1.920169 -0.001116 -0.645382 8 8 0 -0.310787 1.126618 -0.090485 9 8 0 -0.309392 -1.126844 -0.090567 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1254179 8.9141640 4.6766177 ********************************************************************** 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 -- -20.58864 -20.58862 -11.33779 -11.28335 -11.28144 Alpha occ. eigenvalues -- -1.47643 -1.35904 -1.04792 -0.89177 -0.82664 Alpha occ. eigenvalues -- -0.74589 -0.71072 -0.61870 -0.60733 -0.56580 Alpha occ. eigenvalues -- -0.55395 -0.52483 -0.50964 -0.31651 Alpha virt. eigenvalues -- 0.20539 0.26982 0.28373 0.28438 0.32062 Alpha virt. eigenvalues -- 0.33096 0.33608 0.40625 0.50198 0.63381 Alpha virt. eigenvalues -- 0.68513 0.73118 0.76576 0.80867 0.80917 Alpha virt. eigenvalues -- 0.86163 0.87801 0.88679 0.95558 1.08005 Alpha virt. eigenvalues -- 1.08998 1.10056 1.10960 1.17011 1.23346 Alpha virt. eigenvalues -- 1.26317 1.29518 1.33393 1.33803 1.41424 Alpha virt. eigenvalues -- 1.48390 1.57988 1.65257 1.72366 1.73033 Alpha virt. eigenvalues -- 1.78859 1.86182 1.96249 1.99481 2.19914 Alpha virt. eigenvalues -- 2.27442 2.27507 2.34002 2.36420 2.41891 Alpha virt. eigenvalues -- 2.48512 2.55550 2.58329 2.61467 2.72725 Alpha virt. eigenvalues -- 2.78582 2.89514 2.89700 3.04126 3.11900 Alpha virt. eigenvalues -- 3.13231 3.25212 3.32462 3.49272 4.36414 Alpha virt. eigenvalues -- 4.49028 4.59355 4.72137 4.76037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.58864 -20.58862 -11.33779 -11.28335 -11.28144 1 1 C 1S 0.00000 -0.00001 0.99592 0.00017 0.00000 2 2S 0.00010 0.00041 0.02699 -0.00039 0.00000 3 2PX 0.00008 0.00034 0.00134 0.00026 0.00000 4 2PY -0.00045 0.00011 0.00000 0.00000 0.00003 5 2PZ -0.00002 -0.00008 -0.00020 -0.00008 0.00000 6 3S 0.00002 0.00010 -0.01136 0.00261 0.00002 7 3PX 0.00001 0.00002 -0.00024 0.00186 0.00001 8 3PY 0.00038 -0.00009 0.00000 0.00000 -0.00041 9 3PZ 0.00002 0.00007 -0.00047 0.00024 0.00000 10 4XX 0.00000 0.00000 -0.00123 0.00036 0.00000 11 4YY 0.00001 0.00004 -0.00133 0.00011 0.00000 12 4ZZ -0.00002 -0.00006 -0.00141 -0.00003 0.00000 13 4XY -0.00005 0.00001 0.00000 0.00000 0.00009 14 4XZ -0.00001 -0.00002 -0.00001 -0.00008 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00017 0.70915 -0.69882 17 2S 0.00028 0.00019 -0.00032 0.01925 -0.01938 18 2PX -0.00032 -0.00013 -0.00011 -0.00089 0.00095 19 2PY -0.00008 -0.00012 -0.00015 -0.00034 0.00010 20 2PZ -0.00003 -0.00001 0.00000 -0.00003 0.00007 21 3S 0.00099 -0.00057 0.00044 -0.00389 0.00907 22 3PX -0.00025 0.00007 -0.00110 -0.00012 0.00097 23 3PY 0.00091 0.00009 0.00084 0.00027 0.00185 24 3PZ 0.00001 0.00001 -0.00001 -0.00007 0.00007 25 4XX -0.00004 -0.00004 0.00025 -0.00131 0.00079 26 4YY 0.00004 -0.00005 0.00001 -0.00116 0.00099 27 4ZZ -0.00006 -0.00004 -0.00008 -0.00184 0.00173 28 4XY -0.00001 0.00000 -0.00004 0.00001 0.00010 29 4XZ 0.00000 0.00000 -0.00001 0.00005 -0.00009 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00017 0.69831 0.70965 32 2S -0.00016 0.00030 -0.00032 0.01895 0.01967 33 2PX 0.00022 -0.00027 -0.00011 -0.00088 -0.00096 34 2PY -0.00001 0.00014 0.00015 0.00034 0.00011 35 2PZ 0.00002 -0.00002 0.00000 -0.00003 -0.00007 36 3S -0.00114 -0.00004 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0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00029 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 72 2PY 0.00000 -0.00011 0.00000 -0.00118 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00118 0.00000 0.00481 -0.00001 75 3PX -0.00004 0.00000 0.00000 0.00001 0.00008 76 3PY 0.00000 -0.00668 0.00000 -0.00614 0.00000 77 3PZ 0.00000 0.00000 0.00045 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00020 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.34279 62 3PZ 0.00000 0.49722 63 4XX 0.00000 0.00000 0.00148 64 4YY 0.00000 0.00000 -0.00025 0.00291 65 4ZZ 0.00000 0.00000 0.00007 -0.00037 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00004 0.00000 0.00000 0.00000 0.00000 70 2S -0.00079 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00668 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00045 0.00000 0.00000 0.00000 74 3S -0.00613 0.00000 -0.00003 -0.00020 0.00005 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02827 0.00000 -0.00017 -0.00016 0.00006 77 3PZ 0.00000 0.00544 0.00000 0.00000 0.00000 78 4XX -0.00017 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00016 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00242 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00171 69 9 O 1S 0.00000 0.00000 0.00000 2.07815 70 2S 0.00000 0.00000 0.00000 -0.04220 0.50114 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.03956 0.41837 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00046 0.00674 79 4YY 0.00000 0.00000 0.00000 -0.00031 0.00082 80 4ZZ 0.00000 0.00000 0.00000 -0.00028 0.00096 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.51172 72 2PY 0.00000 0.65361 73 2PZ 0.00000 0.00000 0.82001 74 3S 0.00000 0.00000 0.00000 0.62379 75 3PX 0.16176 0.00000 0.00000 0.00000 0.20619 76 3PY 0.00000 0.23680 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.31676 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00791 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00093 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00216 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.34296 77 3PZ 0.00000 0.49721 78 4XX 0.00000 0.00000 0.00147 79 4YY 0.00000 0.00000 -0.00025 0.00291 80 4ZZ 0.00000 0.00000 0.00007 -0.00037 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00242 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00171 Gross orbital populations: 1 1 1 C 1S 1.99674 2 2S 0.66004 3 2PX 0.64469 4 2PY 0.50027 5 2PZ 0.76233 6 3S 0.43841 7 3PX 0.17043 8 3PY 0.05993 9 3PZ 0.31300 10 4XX 0.02111 11 4YY 0.01740 12 4ZZ 0.02653 13 4XY 0.03242 14 4XZ 0.02627 15 4YZ 0.01223 16 2 C 1S 1.99648 17 2S 0.66702 18 2PX 0.60921 19 2PY 0.76578 20 2PZ 0.58757 21 3S 0.42158 22 3PX 0.14994 23 3PY 0.18806 24 3PZ 0.45375 25 4XX 0.03214 26 4YY 0.02956 27 4ZZ -0.01964 28 4XY 0.02429 29 4XZ 0.00980 30 4YZ 0.01335 31 3 C 1S 1.99648 32 2S 0.66700 33 2PX 0.60885 34 2PY 0.76586 35 2PZ 0.58773 36 3S 0.42169 37 3PX 0.14980 38 3PY 0.18826 39 3PZ 0.45393 40 4XX 0.03210 41 4YY 0.02959 42 4ZZ -0.01963 43 4XY 0.02426 44 4XZ 0.00979 45 4YZ 0.01333 46 4 H 1S 0.54685 47 2S 0.29838 48 5 H 1S 0.52587 49 2S 0.24834 50 6 H 1S 0.52586 51 2S 0.24835 52 7 H 1S 0.54579 53 2S 0.27662 54 8 O 1S 1.99537 55 2S 0.89415 56 2PX 0.80140 57 2PY 0.96335 58 2PZ 1.13771 59 3S 0.93836 60 3PX 0.47196 61 3PY 0.62528 62 3PZ 0.73507 63 4XX 0.02322 64 4YY 0.01330 65 4ZZ 0.00141 66 4XY 0.01318 67 4XZ 0.00459 68 4YZ 0.00380 69 9 O 1S 1.99537 70 2S 0.89414 71 2PX 0.80138 72 2PY 0.96355 73 2PZ 1.13765 74 3S 0.93827 75 3PX 0.47171 76 3PY 0.62544 77 3PZ 0.73502 78 4XX 0.02322 79 4YY 0.01328 80 4ZZ 0.00141 81 4XY 0.01320 82 4XZ 0.00460 83 4YZ 0.00380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.488846 -0.053174 -0.053153 0.403635 0.004135 0.004134 2 C -0.053174 4.733794 0.722860 0.005625 0.386168 -0.029830 3 C -0.053153 0.722860 4.734096 0.005636 -0.029837 0.386156 4 H 0.403635 0.005625 0.005636 0.590259 -0.000044 -0.000044 5 H 0.004135 0.386168 -0.029837 -0.000044 0.437371 0.001498 6 H 0.004134 -0.029830 0.386156 -0.000044 0.001498 0.437358 7 H 0.405383 0.003987 0.003982 -0.054224 -0.000101 -0.000101 8 O 0.241040 -0.056676 0.216044 -0.052801 0.002424 -0.027390 9 O 0.240986 0.216113 -0.056746 -0.052812 -0.027402 0.002425 7 8 9 1 C 0.405383 0.241040 0.240986 2 C 0.003987 -0.056676 0.216113 3 C 0.003982 0.216044 -0.056746 4 H -0.054224 -0.052801 -0.052812 5 H -0.000101 0.002424 -0.027402 6 H -0.000101 -0.027390 0.002425 7 H 0.531642 -0.034081 -0.034077 8 O -0.034081 8.380634 -0.047042 9 O -0.034077 -0.047042 8.380611 Mulliken charges: 1 1 C 0.318168 2 C 0.071133 3 C 0.070962 4 H 0.154770 5 H 0.225789 6 H 0.225795 7 H 0.177590 8 O -0.622152 9 O -0.622055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.650528 2 C 0.296923 3 C 0.296757 8 O -0.622152 9 O -0.622055 Electronic spatial extent (au): = 290.2315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8246 Y= -0.0007 Z= 0.4727 Tot= 0.9504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6387 YY= -31.5421 ZZ= -29.7881 XY= 0.0049 XZ= 0.0571 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3510 YY= -3.5525 ZZ= -1.7985 XY= 0.0049 XZ= 0.0571 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0276 YYY= 0.0085 ZZZ= -0.6075 XYY= 7.0164 XXY= -0.0093 XXZ= -0.1350 XZZ= -3.4577 YZZ= -0.0031 YYZ= 0.5739 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.1819 YYYY= -152.8751 ZZZZ= -34.9580 XXXY= -0.0076 XXXZ= 2.8299 YYYX= 0.0138 YYYZ= 0.0000 ZZZX= -0.3027 ZZZY= -0.0001 XXYY= -44.9860 XXZZ= -36.0220 YYZZ= -31.6912 XXYZ= 0.0018 YYXZ= 0.0839 ZZXY= -0.0012 N-N= 1.802929063587D+02 E-N=-9.853136799436D+02 KE= 2.652038992904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.588641 29.145183 2 O -20.588615 29.144837 3 O -11.337789 16.011221 4 O -11.283350 15.991226 5 O -11.281440 16.014315 6 O -1.476431 2.275287 7 O -1.359041 2.746676 8 O -1.047915 1.761646 9 O -0.891769 1.908556 10 O -0.826645 1.716200 11 O -0.745888 1.337111 12 O -0.710717 1.372269 13 O -0.618701 1.622666 14 O -0.607328 1.763108 15 O -0.565796 1.911048 16 O -0.553947 2.308867 17 O -0.524835 2.421337 18 O -0.509643 1.392591 19 O -0.316510 1.757807 20 V 0.205390 1.377261 21 V 0.269822 0.879811 22 V 0.283731 0.843173 23 V 0.284381 1.182250 24 V 0.320622 1.451693 25 V 0.330961 1.227896 26 V 0.336082 1.402527 27 V 0.406252 1.958794 28 V 0.501975 1.121278 29 V 0.633810 2.441178 30 V 0.685128 1.901156 31 V 0.731178 1.918707 32 V 0.765756 1.892739 33 V 0.808668 2.832873 34 V 0.809174 2.996353 35 V 0.861631 2.349171 36 V 0.878005 2.782856 37 V 0.886787 1.975242 38 V 0.955578 2.108902 39 V 1.080050 2.635572 40 V 1.089978 2.668787 41 V 1.100557 2.670375 42 V 1.109603 2.549021 43 V 1.170108 2.885756 44 V 1.233464 2.913296 45 V 1.263170 2.845579 46 V 1.295185 2.924893 47 V 1.333925 3.227025 48 V 1.338033 2.973874 49 V 1.414243 2.713895 50 V 1.483898 2.961593 51 V 1.579878 3.184168 52 V 1.652567 2.493947 53 V 1.723657 2.748062 54 V 1.730334 2.838776 55 V 1.788586 2.929466 56 V 1.861821 2.750684 57 V 1.962489 2.801666 58 V 1.994815 2.765720 59 V 2.199138 3.356356 60 V 2.274423 3.584614 61 V 2.275071 3.637637 62 V 2.340018 3.607900 63 V 2.364198 4.146296 64 V 2.418910 3.759759 65 V 2.485123 3.641386 66 V 2.555496 3.883710 67 V 2.583288 3.664384 68 V 2.614671 3.651979 69 V 2.727255 3.670671 70 V 2.785819 3.794364 71 V 2.895141 3.822151 72 V 2.896999 4.354796 73 V 3.041256 4.501235 74 V 3.118996 5.010544 75 V 3.132307 4.368723 76 V 3.252125 4.655705 77 V 3.324623 4.844023 78 V 3.492724 4.811734 79 V 4.364138 10.689469 80 V 4.490280 11.239695 81 V 4.593554 10.450059 82 V 4.721374 10.164224 83 V 4.760371 10.075941 Total kinetic energy from orbitals= 2.652038992904D+02 1\1\GINC-CX1-140-1-3\FOpt\RHF\6-31G(d)\C3H4O2\SCAN-USER-1\23-Oct-2017\ 0\\# opt=calcfc freq hf/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full\\Title Card Required\\0,1\C,1.1281953172,0.04538 3811,0.1391541499\C,-0.971322761,0.6850879949,0.3044651325\C,-0.974251 8725,-0.6019421233,0.0644878258\H,1.5845497268,-0.1359517612,1.1083746 802\H,-1.754638597,1.3753832621,0.5236719295\H,-1.7605921132,-1.321604 4153,0.0210100671\H,1.8821162165,0.1853005669,-0.6195194452\O,0.299659 0462,-1.0355643659,-0.2010456804\O,0.3042364071,1.1797592907,0.2117633 505\\Version=ES64L-G09RevD.01\State=1-A\HF=-265.5969862\RMSD=8.369e-09 \RMSF=1.125e-04\Dipole=-0.3146524,-0.0359148,0.1988082\Quadrupole=3.96 05999,-2.5971256,-1.3634743,0.0430166,-0.3062568,-0.2371991\PG=C01 [X( C3H4O2)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 44.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 02:50:22 2017. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1281953172,0.045383811,0.1391541499 C,0,-0.971322761,0.6850879949,0.3044651325 C,0,-0.9742518725,-0.6019421233,0.0644878258 H,0,1.5845497268,-0.1359517612,1.1083746802 H,0,-1.754638597,1.3753832621,0.5236719295 H,0,-1.7605921132,-1.3216044153,0.0210100671 H,0,1.8821162165,0.1853005669,-0.6195194452 O,0,0.2996590462,-1.0355643659,-0.2010456804 O,0,0.3042364071,1.1797592907,0.2117633505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0865 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0787 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4038 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4039 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3092 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0668 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3713 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0668 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3716 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.8235 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6068 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5861 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.9954 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.9846 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.7573 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.2297 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.1403 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 117.6114 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.2422 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.132 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 117.6078 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.9405 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.9487 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 101.6407 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -136.2729 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -16.9727 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -101.6441 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 136.29 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 16.9827 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0166 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 178.362 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -178.3646 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.014 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -10.7024 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.678 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 10.681 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.6735 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 1.128195 0.045384 0.139154 2 6 0 -0.971323 0.685088 0.304465 3 6 0 -0.974252 -0.601942 0.064488 4 1 0 1.584550 -0.135952 1.108375 5 1 0 -1.754639 1.375383 0.523672 6 1 0 -1.760592 -1.321604 0.021010 7 1 0 1.882116 0.185301 -0.619519 8 8 0 0.299659 -1.035564 -0.201046 9 8 0 0.304236 1.179759 0.211763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.201028 0.000000 3 C 2.201111 1.309215 0.000000 4 H 1.086522 2.802296 2.802555 0.000000 5 H 3.198044 1.066838 2.174780 3.711629 0.000000 6 H 3.198079 2.174881 1.066834 3.711887 2.743437 7 H 1.078684 3.040666 3.040799 1.782517 3.993641 8 O 1.403801 2.198086 1.371636 2.043240 3.249311 9 O 1.403919 1.371257 2.197881 2.043088 2.091536 6 7 8 9 6 H 0.000000 7 H 3.993791 0.000000 8 O 2.091832 2.042009 0.000000 9 O 3.249111 2.041980 2.253462 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 -1.128442 -0.000553 0.087235 2 6 0 0.972440 -0.654146 0.026940 3 6 0 0.971891 0.655069 0.026828 4 1 0 -1.534685 -0.001051 1.094954 5 1 0 1.761140 -1.370838 0.076419 6 1 0 1.759818 1.372599 0.076403 7 1 0 -1.920169 -0.001116 -0.645382 8 8 0 -0.310787 1.126618 -0.090485 9 8 0 -0.309392 -1.126844 -0.090567 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1254179 8.9141640 4.6766177 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.132446851170 -0.001044406550 0.164850646127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.132446851170 -0.001044406550 0.164850646127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.132446851170 -0.001044406550 0.164850646127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.132446851170 -0.001044406550 0.164850646127 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.837644692350 -1.236157615477 0.050909283406 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 1.837644692350 -1.236157615477 0.050909283406 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 1.837644692350 -1.236157615477 0.050909283406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.837644692350 -1.236157615477 0.050909283406 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.836608720378 1.237900171511 0.050697179174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.836608720378 1.237900171511 0.050697179174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.836608720378 1.237900171511 0.050697179174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.836608720378 1.237900171511 0.050697179174 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.900134362860 -0.001986809105 2.069162995763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.900134362860 -0.001986809105 2.069162995763 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.328072206993 -2.590508055571 0.144411857184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.328072206993 -2.590508055571 0.144411857184 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.325573280489 2.593836055927 0.144381167779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.325573280489 2.593836055927 0.144381167779 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.628592840341 -0.002108506021 -1.219595402529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.628592840341 -0.002108506021 -1.219595402529 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.587302635099 2.128998792219 -0.170991774528 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -0.587302635099 2.128998792219 -0.170991774528 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -0.587302635099 2.128998792219 -0.170991774528 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.587302635099 2.128998792219 -0.170991774528 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.584667071605 -2.129426489986 -0.171146134276 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -0.584667071605 -2.129426489986 -0.171146134276 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -0.584667071605 -2.129426489986 -0.171146134276 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.584667071605 -2.129426489986 -0.171146134276 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 180.2929063587 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.02D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.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=6975354. 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(RHF) = -265.596986153 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0015 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=6949368. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.05D-14 3.33D-08 XBig12= 1.11D+01 2.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.05D-14 3.33D-08 XBig12= 1.15D+00 3.21D-01. 3 vectors produced by pass 2 Test12= 4.05D-14 3.33D-08 XBig12= 1.35D-01 1.57D-01. 3 vectors produced by pass 3 Test12= 4.05D-14 3.33D-08 XBig12= 9.69D-03 3.66D-02. 3 vectors produced by pass 4 Test12= 4.05D-14 3.33D-08 XBig12= 1.36D-03 9.51D-03. 3 vectors produced by pass 5 Test12= 4.05D-14 3.33D-08 XBig12= 6.29D-05 1.86D-03. 3 vectors produced by pass 6 Test12= 4.05D-14 3.33D-08 XBig12= 1.42D-06 2.49D-04. 3 vectors produced by pass 7 Test12= 4.05D-14 3.33D-08 XBig12= 3.75D-08 3.53D-05. 3 vectors produced by pass 8 Test12= 4.05D-14 3.33D-08 XBig12= 9.87D-10 7.50D-06. 3 vectors produced by pass 9 Test12= 4.05D-14 3.33D-08 XBig12= 2.33D-11 1.05D-06. 2 vectors produced by pass 10 Test12= 4.05D-14 3.33D-08 XBig12= 9.07D-13 2.74D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 32 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 3486 ScalPx= 1.69D+00 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=6949575. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 5.65D-02 9.09D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.19D-03 2.57D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 1.50D-04 3.09D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.45D-06 4.46D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 3.55D-08 4.52D-05. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 1.82D-10 2.07D-06. 23 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 1.41D-12 1.93D-07. 4 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 7.90D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 171 with 24 vectors. Isotropic polarizability for W= 0.000000 31.09 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 -- -20.58864 -20.58862 -11.33779 -11.28335 -11.28144 Alpha occ. eigenvalues -- -1.47643 -1.35904 -1.04792 -0.89177 -0.82664 Alpha occ. eigenvalues -- -0.74589 -0.71072 -0.61870 -0.60733 -0.56580 Alpha occ. eigenvalues -- -0.55395 -0.52483 -0.50964 -0.31651 Alpha virt. eigenvalues -- 0.20539 0.26982 0.28373 0.28438 0.32062 Alpha virt. eigenvalues -- 0.33096 0.33608 0.40625 0.50198 0.63381 Alpha virt. eigenvalues -- 0.68513 0.73118 0.76576 0.80867 0.80917 Alpha virt. eigenvalues -- 0.86163 0.87801 0.88679 0.95558 1.08005 Alpha virt. eigenvalues -- 1.08998 1.10056 1.10960 1.17011 1.23346 Alpha virt. eigenvalues -- 1.26317 1.29518 1.33393 1.33803 1.41424 Alpha virt. eigenvalues -- 1.48390 1.57988 1.65257 1.72366 1.73033 Alpha virt. eigenvalues -- 1.78859 1.86182 1.96249 1.99481 2.19914 Alpha virt. eigenvalues -- 2.27442 2.27507 2.34002 2.36420 2.41891 Alpha virt. eigenvalues -- 2.48512 2.55550 2.58329 2.61467 2.72725 Alpha virt. eigenvalues -- 2.78582 2.89514 2.89700 3.04126 3.11900 Alpha virt. eigenvalues -- 3.13231 3.25212 3.32462 3.49272 4.36414 Alpha virt. eigenvalues -- 4.49028 4.59355 4.72137 4.76037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.58864 -20.58862 -11.33779 -11.28335 -11.28144 1 1 C 1S 0.00000 -0.00001 0.99592 0.00017 0.00000 2 2S 0.00010 0.00041 0.02699 -0.00039 0.00000 3 2PX 0.00008 0.00034 0.00134 0.00026 0.00000 4 2PY -0.00045 0.00011 0.00000 0.00000 0.00003 5 2PZ -0.00002 -0.00008 -0.00020 -0.00008 0.00000 6 3S 0.00002 0.00010 -0.01136 0.00261 0.00002 7 3PX 0.00001 0.00002 -0.00024 0.00186 0.00001 8 3PY 0.00038 -0.00009 0.00000 0.00000 -0.00041 9 3PZ 0.00002 0.00007 -0.00047 0.00024 0.00000 10 4XX 0.00000 0.00000 -0.00123 0.00036 0.00000 11 4YY 0.00001 0.00004 -0.00133 0.00011 0.00000 12 4ZZ -0.00002 -0.00006 -0.00141 -0.00003 0.00000 13 4XY -0.00005 0.00001 0.00000 0.00000 0.00009 14 4XZ -0.00001 -0.00002 -0.00001 -0.00008 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00017 0.70920 -0.69877 17 2S 0.00028 0.00019 -0.00032 0.01926 -0.01937 18 2PX -0.00032 -0.00013 -0.00011 -0.00089 0.00095 19 2PY -0.00008 -0.00012 -0.00015 -0.00034 0.00010 20 2PZ -0.00003 -0.00001 0.00000 -0.00003 0.00007 21 3S 0.00099 -0.00057 0.00044 -0.00390 0.00907 22 3PX -0.00025 0.00007 -0.00110 -0.00012 0.00097 23 3PY 0.00091 0.00009 0.00084 0.00027 0.00185 24 3PZ 0.00001 0.00001 -0.00001 -0.00007 0.00007 25 4XX -0.00004 -0.00004 0.00025 -0.00131 0.00079 26 4YY 0.00004 -0.00005 0.00001 -0.00116 0.00099 27 4ZZ -0.00006 -0.00004 -0.00008 -0.00184 0.00173 28 4XY -0.00001 0.00000 -0.00004 0.00001 0.00010 29 4XZ 0.00000 0.00000 -0.00001 0.00005 -0.00009 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00017 0.69826 0.70970 32 2S -0.00016 0.00030 -0.00032 0.01895 0.01967 33 2PX 0.00022 -0.00027 -0.00011 -0.00088 -0.00096 34 2PY -0.00001 0.00014 0.00015 0.00034 0.00011 35 2PZ 0.00002 -0.00002 0.00000 -0.00003 -0.00007 36 3S -0.00114 -0.00004 0.00044 -0.00376 -0.00913 37 3PX 0.00025 -0.00005 -0.00110 -0.00011 -0.00097 38 3PY 0.00076 -0.00051 -0.00084 -0.00030 0.00184 39 3PZ -0.00001 0.00002 -0.00001 -0.00007 -0.00007 40 4XX 0.00002 -0.00006 0.00025 -0.00130 -0.00081 41 4YY -0.00006 -0.00002 0.00001 -0.00115 -0.00100 42 4ZZ 0.00003 -0.00007 -0.00008 -0.00181 -0.00176 43 4XY -0.00001 0.00000 0.00004 -0.00001 0.00010 44 4XZ 0.00000 0.00000 -0.00001 0.00005 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 4 H 1S -0.00001 -0.00004 0.00012 -0.00024 0.00000 47 2S -0.00003 -0.00011 0.00265 -0.00001 0.00000 48 5 H 1S 0.00002 0.00003 0.00007 -0.00028 0.00015 49 2S 0.00024 0.00006 0.00068 0.00125 -0.00154 50 6 H 1S -0.00001 0.00004 0.00007 -0.00028 -0.00015 51 2S -0.00018 0.00017 0.00068 0.00122 0.00156 52 7 H 1S 0.00000 -0.00001 0.00002 -0.00003 0.00000 53 2S -0.00002 -0.00007 0.00217 0.00032 0.00000 54 8 O 1S -0.51111 0.85328 -0.00011 0.00002 -0.00009 55 2S -0.01099 0.01826 0.00038 0.00071 0.00038 56 2PX -0.00023 0.00035 -0.00005 0.00013 0.00012 57 2PY 0.00069 -0.00104 -0.00021 -0.00014 -0.00003 58 2PZ -0.00011 0.00020 0.00002 0.00005 0.00000 59 3S -0.00176 0.00326 0.00025 -0.00260 -0.00037 60 3PX 0.00027 -0.00007 -0.00037 -0.00050 -0.00108 61 3PY -0.00045 0.00064 0.00088 0.00121 0.00043 62 3PZ 0.00005 -0.00011 -0.00004 -0.00034 -0.00007 63 4XX 0.00211 -0.00357 -0.00016 -0.00013 -0.00053 64 4YY 0.00204 -0.00353 -0.00049 0.00020 -0.00011 65 4ZZ 0.00192 -0.00332 0.00023 0.00053 0.00026 66 4XY -0.00001 -0.00005 -0.00027 0.00010 0.00033 67 4XZ 0.00000 0.00000 0.00002 -0.00005 -0.00008 68 4YZ -0.00002 0.00004 0.00012 0.00010 0.00004 69 9 O 1S 0.85329 0.51109 -0.00011 0.00001 0.00009 70 2S 0.01831 0.01091 0.00038 0.00072 -0.00037 71 2PX 0.00037 0.00020 -0.00005 0.00014 -0.00012 72 2PY 0.00110 0.00059 0.00020 0.00014 -0.00003 73 2PZ 0.00020 0.00012 0.00002 0.00006 0.00000 74 3S 0.00309 0.00205 0.00025 -0.00261 0.00033 75 3PX -0.00027 0.00006 -0.00037 -0.00052 0.00107 76 3PY -0.00070 -0.00035 -0.00088 -0.00122 0.00041 77 3PZ -0.00010 -0.00008 -0.00004 -0.00034 0.00007 78 4XX -0.00355 -0.00215 -0.00016 -0.00014 0.00052 79 4YY -0.00347 -0.00215 -0.00049 0.00020 0.00011 80 4ZZ -0.00326 -0.00202 0.00023 0.00053 -0.00025 81 4XY 0.00002 0.00005 0.00027 -0.00010 0.00033 82 4XZ 0.00000 0.00000 0.00002 -0.00005 0.00008 83 4YZ -0.00004 -0.00003 -0.00012 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.47643 -1.35904 -1.04792 -0.89177 -0.82664 1 1 C 1S -0.07983 -0.00007 0.10122 -0.13302 0.00010 2 2S 0.15040 0.00014 -0.20666 0.27246 -0.00021 3 2PX 0.08043 -0.00001 0.00612 -0.07747 0.00022 4 2PY 0.00002 0.12149 0.00005 -0.00021 -0.19610 5 2PZ -0.01417 -0.00001 0.01100 0.02148 -0.00003 6 3S 0.01365 0.00002 -0.13111 0.24455 -0.00022 7 3PX -0.01241 -0.00002 0.01041 -0.03284 0.00005 8 3PY -0.00001 0.00455 0.00001 -0.00005 -0.03059 9 3PZ 0.00479 0.00000 -0.00252 0.01704 -0.00002 10 4XX 0.00988 -0.00002 0.00207 0.00578 0.00002 11 4YY 0.01186 0.00004 -0.00877 -0.00841 -0.00001 12 4ZZ -0.00783 -0.00001 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-0.03822 82 4XZ 0.54434 0.03707 0.03129 0.07091 -0.06339 83 4YZ -0.03048 0.32016 -0.18610 0.00240 0.02309 76 77 78 79 80 V V V V V Eigenvalues -- 3.25212 3.32462 3.49272 4.36414 4.49028 1 1 C 1S -0.06698 -0.00008 0.00000 -0.12300 0.00013 2 2S 0.36148 0.00018 -0.00015 0.89129 -0.00055 3 2PX 0.49046 0.00068 0.00014 -0.12815 0.00004 4 2PY 0.00106 -0.53406 -0.35401 -0.00010 -0.06069 5 2PZ -0.12121 -0.00014 0.00002 0.00203 0.00004 6 3S 2.01463 0.00196 0.00004 -1.80013 -0.00204 7 3PX 0.40171 0.00066 0.00044 -0.57929 -0.00044 8 3PY 0.00071 -0.57990 -0.59449 -0.00040 -0.54422 9 3PZ -0.15324 -0.00014 -0.00004 0.26575 -0.00025 10 4XX -0.24841 0.00015 0.00063 -0.52660 0.00029 11 4YY 0.66719 0.00014 -0.00070 -0.35008 0.00067 12 4ZZ -0.38723 -0.00037 0.00007 -0.52644 0.00049 13 4XY -0.00011 -0.48654 -0.47388 -0.00014 0.09909 14 4XZ -0.14811 -0.00027 -0.00007 -0.00665 0.00006 15 4YZ -0.00033 0.20415 0.01826 0.00001 -0.06457 16 2 C 1S 0.00340 0.00889 0.02221 0.11193 0.05796 17 2S -0.23266 -0.02122 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0.58773 36 3S 0.42169 37 3PX 0.14980 38 3PY 0.18826 39 3PZ 0.45393 40 4XX 0.03210 41 4YY 0.02959 42 4ZZ -0.01963 43 4XY 0.02426 44 4XZ 0.00979 45 4YZ 0.01333 46 4 H 1S 0.54685 47 2S 0.29838 48 5 H 1S 0.52587 49 2S 0.24834 50 6 H 1S 0.52586 51 2S 0.24835 52 7 H 1S 0.54579 53 2S 0.27662 54 8 O 1S 1.99537 55 2S 0.89415 56 2PX 0.80140 57 2PY 0.96335 58 2PZ 1.13771 59 3S 0.93836 60 3PX 0.47196 61 3PY 0.62528 62 3PZ 0.73507 63 4XX 0.02322 64 4YY 0.01330 65 4ZZ 0.00141 66 4XY 0.01318 67 4XZ 0.00459 68 4YZ 0.00380 69 9 O 1S 1.99537 70 2S 0.89414 71 2PX 0.80138 72 2PY 0.96355 73 2PZ 1.13765 74 3S 0.93827 75 3PX 0.47171 76 3PY 0.62544 77 3PZ 0.73502 78 4XX 0.02322 79 4YY 0.01328 80 4ZZ 0.00141 81 4XY 0.01320 82 4XZ 0.00460 83 4YZ 0.00380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.488846 -0.053174 -0.053153 0.403635 0.004135 0.004134 2 C -0.053174 4.733794 0.722860 0.005625 0.386168 -0.029830 3 C -0.053153 0.722860 4.734096 0.005636 -0.029837 0.386156 4 H 0.403635 0.005625 0.005636 0.590259 -0.000044 -0.000044 5 H 0.004135 0.386168 -0.029837 -0.000044 0.437371 0.001498 6 H 0.004134 -0.029830 0.386156 -0.000044 0.001498 0.437358 7 H 0.405383 0.003987 0.003982 -0.054224 -0.000101 -0.000101 8 O 0.241040 -0.056676 0.216044 -0.052801 0.002424 -0.027390 9 O 0.240986 0.216113 -0.056746 -0.052812 -0.027402 0.002425 7 8 9 1 C 0.405383 0.241040 0.240986 2 C 0.003987 -0.056676 0.216113 3 C 0.003982 0.216044 -0.056746 4 H -0.054224 -0.052801 -0.052812 5 H -0.000101 0.002424 -0.027402 6 H -0.000101 -0.027390 0.002425 7 H 0.531642 -0.034081 -0.034077 8 O -0.034081 8.380634 -0.047042 9 O -0.034077 -0.047042 8.380611 Mulliken charges: 1 1 C 0.318168 2 C 0.071133 3 C 0.070962 4 H 0.154770 5 H 0.225789 6 H 0.225795 7 H 0.177590 8 O -0.622152 9 O -0.622056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.650528 2 C 0.296922 3 C 0.296757 8 O -0.622152 9 O -0.622056 APT charges: 1 1 C 0.895834 2 C 0.301864 3 C 0.301253 4 H -0.094697 5 H 0.082722 6 H 0.082761 7 H -0.054761 8 O -0.757406 9 O -0.757571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.746376 2 C 0.384586 3 C 0.384014 8 O -0.757406 9 O -0.757571 Electronic spatial extent (au): = 290.2315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8246 Y= -0.0007 Z= 0.4727 Tot= 0.9504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6387 YY= -31.5421 ZZ= -29.7881 XY= 0.0049 XZ= 0.0571 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3510 YY= -3.5525 ZZ= -1.7985 XY= 0.0049 XZ= 0.0571 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0276 YYY= 0.0085 ZZZ= -0.6075 XYY= 7.0164 XXY= -0.0093 XXZ= -0.1350 XZZ= -3.4577 YZZ= -0.0031 YYZ= 0.5739 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.1819 YYYY= -152.8751 ZZZZ= -34.9580 XXXY= -0.0076 XXXZ= 2.8299 YYYX= 0.0138 YYYZ= 0.0000 ZZZX= -0.3027 ZZZY= -0.0001 XXYY= -44.9860 XXZZ= -36.0220 YYZZ= -31.6912 XXYZ= 0.0018 YYXZ= 0.0839 ZZXY= -0.0012 N-N= 1.802929063587D+02 E-N=-9.853136813281D+02 KE= 2.652038998930D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.588641 29.145183 2 O -20.588615 29.144837 3 O -11.337789 16.011221 4 O -11.283350 15.991226 5 O -11.281440 16.014315 6 O -1.476431 2.275287 7 O -1.359041 2.746676 8 O -1.047915 1.761646 9 O -0.891769 1.908556 10 O -0.826645 1.716200 11 O -0.745888 1.337111 12 O -0.710717 1.372269 13 O -0.618701 1.622666 14 O -0.607328 1.763108 15 O -0.565796 1.911048 16 O -0.553947 2.308867 17 O -0.524835 2.421337 18 O -0.509643 1.392591 19 O -0.316510 1.757807 20 V 0.205390 1.377261 21 V 0.269822 0.879811 22 V 0.283731 0.843174 23 V 0.284381 1.182249 24 V 0.320622 1.451694 25 V 0.330961 1.227896 26 V 0.336082 1.402527 27 V 0.406252 1.958794 28 V 0.501975 1.121278 29 V 0.633809 2.441178 30 V 0.685128 1.901156 31 V 0.731178 1.918707 32 V 0.765756 1.892739 33 V 0.808668 2.832873 34 V 0.809174 2.996353 35 V 0.861631 2.349171 36 V 0.878005 2.782856 37 V 0.886787 1.975242 38 V 0.955578 2.108902 39 V 1.080050 2.635572 40 V 1.089978 2.668787 41 V 1.100557 2.670375 42 V 1.109603 2.549021 43 V 1.170108 2.885756 44 V 1.233464 2.913296 45 V 1.263170 2.845579 46 V 1.295185 2.924893 47 V 1.333925 3.227025 48 V 1.338033 2.973874 49 V 1.414243 2.713895 50 V 1.483898 2.961592 51 V 1.579878 3.184168 52 V 1.652567 2.493947 53 V 1.723657 2.748062 54 V 1.730334 2.838776 55 V 1.788586 2.929466 56 V 1.861821 2.750684 57 V 1.962489 2.801666 58 V 1.994815 2.765720 59 V 2.199138 3.356356 60 V 2.274423 3.584613 61 V 2.275071 3.637637 62 V 2.340018 3.607900 63 V 2.364198 4.146296 64 V 2.418910 3.759759 65 V 2.485123 3.641386 66 V 2.555496 3.883710 67 V 2.583288 3.664384 68 V 2.614671 3.651979 69 V 2.727255 3.670671 70 V 2.785819 3.794364 71 V 2.895141 3.822151 72 V 2.896999 4.354796 73 V 3.041256 4.501235 74 V 3.118996 5.010544 75 V 3.132307 4.368723 76 V 3.252125 4.655705 77 V 3.324623 4.844023 78 V 3.492724 4.811734 79 V 4.364138 10.689469 80 V 4.490280 11.239695 81 V 4.593554 10.450059 82 V 4.721374 10.164224 83 V 4.760371 10.075941 Total kinetic energy from orbitals= 2.652038998930D+02 Exact polarizability: 35.785 0.001 36.427 0.090 -0.002 21.071 Approx polarizability: 29.242 -0.001 35.148 0.244 -0.002 20.585 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4981 -1.4390 -0.0008 -0.0004 0.0014 10.5971 Low frequencies --- 157.7917 566.1117 799.0746 Diagonal vibrational polarizability: 5.3323090 4.4444746 23.3030312 Diagonal vibrational hyperpolarizability: 12.0669655 -0.0299562 12.7711879 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 -- 157.7915 566.1116 799.0746 Red. masses -- 2.5840 3.7852 7.0591 Frc consts -- 0.0379 0.7147 2.6557 IR Inten -- 18.8410 0.1535 1.5880 Raman Activ -- 0.1169 6.8263 1.3320 Depolar (P) -- 0.7002 0.7500 0.7370 Depolar (U) -- 0.8236 0.8571 0.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.18 0.00 -0.04 0.00 0.23 0.00 -0.05 2 6 -0.02 0.00 0.10 -0.01 0.00 0.29 -0.16 -0.02 -0.02 3 6 -0.02 0.00 0.10 0.01 0.00 -0.29 -0.16 0.02 -0.02 4 1 0.53 0.00 0.37 0.00 -0.15 0.00 0.48 0.00 0.01 5 1 -0.03 0.00 0.23 -0.03 0.00 0.61 0.13 0.32 0.19 6 1 -0.03 0.00 0.23 0.03 0.00 -0.61 0.13 -0.32 0.19 7 1 -0.27 0.00 0.53 0.00 0.05 0.00 0.16 0.00 0.05 8 8 -0.01 -0.02 -0.18 0.01 0.02 0.17 0.01 0.40 0.02 9 8 -0.01 0.02 -0.18 -0.01 0.02 -0.17 0.01 -0.40 0.02 4 5 6 A A A Frequencies -- 844.9580 956.8606 968.8139 Red. masses -- 1.2190 2.8709 1.9094 Frc consts -- 0.5128 1.5487 1.0559 IR Inten -- 59.1753 14.2342 10.5680 Raman Activ -- 3.2440 1.8173 2.9289 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.10 0.00 0.00 0.07 0.00 2 6 -0.02 0.00 0.09 -0.09 0.16 -0.11 0.07 -0.10 -0.11 3 6 -0.02 0.00 0.09 0.09 0.16 0.11 -0.07 -0.10 0.11 4 1 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 5 1 0.05 0.02 -0.70 -0.15 0.16 0.61 0.01 -0.11 0.67 6 1 0.05 -0.02 -0.70 0.15 0.16 -0.61 -0.01 -0.11 -0.67 7 1 -0.01 0.00 0.01 0.00 0.13 0.00 0.00 -0.07 0.00 8 8 0.00 0.01 -0.02 0.12 -0.09 0.00 -0.08 0.06 0.00 9 8 0.00 -0.01 -0.02 -0.12 -0.09 0.00 0.08 0.06 0.00 7 8 9 A A A Frequencies -- 1053.7290 1118.2544 1143.5563 Red. masses -- 2.5196 5.1571 8.9695 Frc consts -- 1.6483 3.7996 6.9109 IR Inten -- 140.7261 11.8603 0.8161 Raman Activ -- 5.7147 13.4477 0.7627 Depolar (P) -- 0.7500 0.2343 0.7487 Depolar (U) -- 0.8571 0.3796 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.42 0.00 -0.09 0.01 0.44 0.00 2 6 0.16 0.00 0.01 -0.22 0.01 -0.03 -0.34 0.03 0.01 3 6 -0.16 0.00 -0.01 -0.23 -0.01 -0.03 0.33 0.03 -0.01 4 1 0.00 0.26 0.00 0.43 0.00 -0.07 0.01 -0.19 0.00 5 1 0.44 0.31 0.04 -0.36 -0.11 0.02 -0.31 0.07 0.02 6 1 -0.44 0.30 -0.04 -0.36 0.11 0.02 0.29 0.07 -0.02 7 1 0.00 0.48 0.00 0.41 0.00 -0.07 0.01 0.35 0.00 8 8 0.05 -0.12 0.02 0.01 -0.17 0.06 -0.27 -0.20 0.03 9 8 -0.05 -0.12 -0.02 0.01 0.18 0.06 0.26 -0.20 -0.02 10 11 12 A A A Frequencies -- 1226.0764 1276.4436 1324.2500 Red. masses -- 1.6293 1.4873 2.8813 Frc consts -- 1.4430 1.4277 2.9770 IR Inten -- 45.9330 16.4424 246.4532 Raman Activ -- 11.6822 4.9603 4.5207 Depolar (P) -- 0.4024 0.5079 0.7438 Depolar (U) -- 0.5739 0.6737 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.09 0.06 0.00 0.16 0.18 0.00 -0.01 2 6 -0.10 0.06 -0.01 0.01 -0.03 0.01 0.12 0.01 0.01 3 6 -0.10 -0.06 -0.01 0.01 0.03 0.01 0.12 -0.01 0.01 4 1 -0.32 0.00 -0.02 -0.57 0.00 -0.08 0.00 0.00 -0.07 5 1 0.32 0.54 0.02 -0.18 -0.25 -0.04 0.49 0.39 0.04 6 1 0.32 -0.54 0.02 -0.18 0.25 -0.04 0.49 -0.39 0.04 7 1 0.19 0.00 -0.15 0.56 0.00 -0.35 0.25 0.00 -0.09 8 8 0.07 -0.04 -0.02 -0.02 0.03 -0.05 -0.20 -0.03 0.00 9 8 0.07 0.04 -0.02 -0.02 -0.03 -0.05 -0.20 0.03 0.00 13 14 15 A A A Frequencies -- 1345.4533 1440.1453 1605.4230 Red. masses -- 1.0759 1.2823 1.3901 Frc consts -- 1.1476 1.5670 2.1110 IR Inten -- 0.9638 5.7971 18.1672 Raman Activ -- 8.9250 3.2065 3.7785 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 2 6 0.03 0.00 0.00 0.08 0.06 0.01 -0.06 -0.04 -0.01 3 6 -0.03 0.00 0.00 -0.08 0.06 -0.01 0.06 -0.04 0.01 4 1 0.00 -0.64 0.00 0.00 0.48 0.00 0.00 0.69 0.00 5 1 -0.07 -0.11 -0.01 -0.39 -0.45 -0.03 0.13 0.18 0.01 6 1 0.07 -0.11 0.01 0.39 -0.45 0.03 -0.13 0.18 -0.01 7 1 0.00 0.75 0.00 0.00 0.17 0.00 0.00 0.63 0.00 8 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.04 0.03 0.00 9 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.04 0.03 0.00 16 17 18 A A A Frequencies -- 1707.6240 1878.5336 3210.1997 Red. masses -- 1.1081 5.8321 1.0690 Frc consts -- 1.9037 12.1259 6.4908 IR Inten -- 11.6235 35.9351 115.4668 Raman Activ -- 8.9922 29.7066 114.4998 Depolar (P) -- 0.6661 0.1784 0.2045 Depolar (U) -- 0.7996 0.3028 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.06 2 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.65 0.00 0.29 0.02 0.00 0.00 -0.34 0.00 0.90 5 1 0.01 0.00 0.00 -0.53 -0.04 -0.04 -0.01 0.01 0.00 6 1 0.01 0.00 0.00 -0.53 0.04 -0.04 -0.01 -0.01 0.00 7 1 0.45 0.00 -0.54 0.06 0.00 -0.02 -0.17 0.00 -0.18 8 8 0.00 -0.01 0.00 -0.04 0.04 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3324.0552 3481.8865 3510.7537 Red. masses -- 1.1024 1.0897 1.1165 Frc consts -- 7.1765 7.7835 8.1081 IR Inten -- 62.7774 1.5668 3.0624 Raman Activ -- 91.2734 57.5989 94.9566 Depolar (P) -- 0.4483 0.7500 0.1099 Depolar (U) -- 0.6191 0.8571 0.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.09 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.52 -0.47 0.03 0.51 -0.48 0.03 6 1 0.01 0.00 0.00 -0.52 -0.47 -0.03 0.51 0.48 0.03 7 1 0.70 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 197.77080 202.45771 385.90736 X -0.00381 0.99999 -0.00331 Y 0.99999 0.00381 -0.00001 Z -0.00001 0.00331 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43795 0.42781 0.22444 Rotational constants (GHZ): 9.12542 8.91416 4.67662 Zero-point vibrational energy 197024.9 (Joules/Mol) 47.09009 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.03 814.51 1149.69 1215.70 1376.71 (Kelvin) 1393.91 1516.08 1608.92 1645.32 1764.05 1836.52 1905.30 1935.80 2072.05 2309.84 2456.89 2702.79 4618.76 4782.57 5009.65 5051.19 Zero-point correction= 0.075043 (Hartree/Particle) Thermal correction to Energy= 0.079048 Thermal correction to Enthalpy= 0.079993 Thermal correction to Gibbs Free Energy= 0.048156 Sum of electronic and zero-point Energies= -265.521943 Sum of electronic and thermal Energies= -265.517938 Sum of electronic and thermal Enthalpies= -265.516994 Sum of electronic and thermal Free Energies= -265.548831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.604 12.674 67.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.250 Vibrational 47.826 6.712 4.017 Vibration 1 0.621 1.894 2.576 Vibration 2 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.707941D-22 -22.150003 -51.002266 Total V=0 0.232932D+13 12.367229 28.476596 Vib (Bot) 0.662241D-34 -34.178984 -78.700019 Vib (Bot) 1 0.128208D+01 0.107917 0.248487 Vib (Bot) 2 0.272907D+00 -0.563985 -1.298623 Vib (V=0) 0.217895D+01 0.338247 0.778843 Vib (V=0) 1 0.187613D+01 0.273263 0.629212 Vib (V=0) 2 0.106963D+01 0.029234 0.067313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.444976D+05 4.648336 10.703190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034398 0.000037930 0.000080042 2 6 0.000014917 0.000272468 0.000004526 3 6 0.000202668 -0.000376053 -0.000076041 4 1 -0.000064691 -0.000007200 -0.000090649 5 1 -0.000003824 0.000002152 0.000002444 6 1 0.000001177 0.000000462 -0.000002648 7 1 -0.000004208 -0.000003604 -0.000026324 8 8 -0.000210245 0.000072261 0.000067626 9 8 0.000029808 0.000001585 0.000041024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376053 RMS 0.000112475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273627 RMS 0.000064559 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 --- 0.00285 0.01686 0.02969 0.04271 0.09711 Eigenvalues --- 0.11268 0.12077 0.12410 0.13720 0.14299 Eigenvalues --- 0.24338 0.32302 0.33087 0.34884 0.37515 Eigenvalues --- 0.40311 0.42765 0.42897 0.44910 0.49001 Eigenvalues --- 0.70641 Angle between quadratic step and forces= 79.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100499 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05323 -0.00011 0.00000 -0.00035 -0.00035 2.05288 R2 2.03842 0.00002 0.00000 0.00008 0.00008 2.03850 R3 2.65280 0.00002 0.00000 0.00019 0.00019 2.65299 R4 2.65302 -0.00002 0.00000 -0.00003 -0.00003 2.65299 R5 2.47406 0.00027 0.00000 0.00037 0.00037 2.47443 R6 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 R7 2.59130 -0.00001 0.00000 0.00003 0.00003 2.59133 R8 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 R9 2.59202 -0.00023 0.00000 -0.00069 -0.00069 2.59133 A1 1.93423 0.00002 0.00000 0.00010 0.00010 1.93434 A2 1.91300 -0.00005 0.00000 -0.00023 -0.00023 1.91277 A3 1.91264 0.00000 0.00000 0.00013 0.00013 1.91277 A4 1.91978 -0.00001 0.00000 -0.00018 -0.00018 1.91960 A5 1.91959 -0.00001 0.00000 0.00001 0.00001 1.91960 A6 1.86327 0.00005 0.00000 0.00016 0.00015 1.86342 A7 2.30784 0.00001 0.00000 0.00005 0.00005 2.30790 A8 1.92231 -0.00002 0.00000 -0.00002 -0.00002 1.92229 A9 2.05271 0.00001 0.00000 -0.00002 -0.00002 2.05269 A10 2.30806 0.00001 0.00000 -0.00017 -0.00017 2.30790 A11 1.92217 -0.00003 0.00000 0.00012 0.00012 1.92229 A12 2.05264 0.00001 0.00000 0.00004 0.00004 2.05269 A13 1.83156 0.00004 0.00000 0.00041 0.00041 1.83197 A14 1.83170 -0.00004 0.00000 0.00027 0.00027 1.83197 D1 1.77396 0.00000 0.00000 0.00258 0.00258 1.77655 D2 -2.37841 -0.00001 0.00000 0.00245 0.00245 -2.37596 D3 -0.29623 0.00000 0.00000 0.00246 0.00246 -0.29377 D4 -1.77402 0.00000 0.00000 -0.00252 -0.00252 -1.77655 D5 2.37871 -0.00002 0.00000 -0.00275 -0.00275 2.37596 D6 0.29640 -0.00002 0.00000 -0.00263 -0.00263 0.29377 D7 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D8 3.11300 0.00000 0.00000 0.00023 0.00023 3.11323 D9 -3.11305 -0.00001 0.00000 -0.00018 -0.00018 -3.11323 D10 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D11 -0.18679 0.00002 0.00000 0.00178 0.00178 -0.18502 D12 2.97889 0.00001 0.00000 0.00138 0.00138 2.98027 D13 0.18642 0.00000 0.00000 -0.00140 -0.00140 0.18502 D14 -2.97881 -0.00001 0.00000 -0.00146 -0.00146 -2.98027 Item Value Threshold Converged? 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 27.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 02:50:28 2017.