Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379181/Gau-19108.inp" -scrdir="/scratch/webmo-13362/379181/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19109. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C3H6O2 propionic acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 O 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.5 B7 1.05 B8 1.275 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -180. D6 0. D7 60. D8 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(6,9) 1.275 estimate D2E/DX2 ! ! R10 R(7,8) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,9) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(11,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,9) 0.0 estimate D2E/DX2 ! ! D12 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,9) 120.0 estimate D2E/DX2 ! ! D14 D(11,1,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(11,1,6,9) -120.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 53 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 8 0 -1.726020 0.000000 -1.988078 8 1 0 -2.715969 0.000000 -2.338078 9 8 0 -2.421027 0.000000 0.315200 10 1 0 0.513831 -0.889981 -0.363333 11 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 O 2.632793 3.927656 4.767163 4.171876 4.171876 8 H 3.583727 4.734552 5.657239 4.861178 4.861178 9 O 2.441460 2.713210 3.796792 2.636595 2.636595 10 H 1.090000 2.163046 2.488748 3.059760 2.488748 11 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 O 1.500000 0.000000 8 H 2.219797 1.050000 0.000000 9 O 1.275000 2.405852 2.669621 0.000000 10 H 2.163046 2.906681 3.888868 3.140998 0.000000 11 H 2.163046 2.906681 3.888868 3.140998 1.779963 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729231 -0.817389 0.000000 2 6 0 -0.306518 -1.957048 0.000000 3 1 0 0.209626 -2.917098 0.000000 4 1 0 -0.931138 -1.880344 0.889981 5 1 0 -0.931138 -1.880344 -0.889981 6 6 0 0.000000 0.539011 0.000000 7 8 0 0.789021 1.814725 0.000000 8 1 0 0.291818 2.739544 0.000000 9 8 0 -1.274414 0.577648 0.000000 10 1 0 1.353851 -0.894093 -0.889981 11 1 0 1.353851 -0.894093 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0106486 3.4898333 2.6751989 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 171.6283899833 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.96D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A') (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') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -268.359793424 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0113 ********************************************************************** 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") (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') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18483 -19.14699 -10.33809 -10.21854 -10.18421 Alpha occ. eigenvalues -- -1.03888 -0.97458 -0.78729 -0.66337 -0.57173 Alpha occ. eigenvalues -- -0.49675 -0.47694 -0.45116 -0.39108 -0.38663 Alpha occ. eigenvalues -- -0.38019 -0.36018 -0.35884 -0.30256 -0.26949 Alpha virt. eigenvalues -- -0.01799 0.03695 0.09618 0.14104 0.15177 Alpha virt. eigenvalues -- 0.15236 0.17995 0.18992 0.20619 0.27153 Alpha virt. eigenvalues -- 0.32462 0.51911 0.52938 0.54600 0.57391 Alpha virt. eigenvalues -- 0.58080 0.60604 0.63683 0.72765 0.73161 Alpha virt. eigenvalues -- 0.76831 0.80936 0.85853 0.87845 0.89235 Alpha virt. eigenvalues -- 0.89548 0.92835 0.94061 0.96051 0.97049 Alpha virt. eigenvalues -- 1.05824 1.06457 1.13328 1.26302 1.36842 Alpha virt. eigenvalues -- 1.40320 1.41231 1.52127 1.58705 1.69121 Alpha virt. eigenvalues -- 1.74435 1.75021 1.76475 1.79244 1.86721 Alpha virt. eigenvalues -- 1.89164 1.93119 1.95582 1.99422 2.04369 Alpha virt. eigenvalues -- 2.17967 2.18581 2.28695 2.31981 2.34280 Alpha virt. eigenvalues -- 2.38225 2.48172 2.53403 2.61422 2.76501 Alpha virt. eigenvalues -- 2.90791 2.96248 3.74733 3.92436 4.11092 Alpha virt. eigenvalues -- 4.27216 4.48053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179277 0.356219 -0.031117 -0.033999 -0.033999 0.323368 2 C 0.356219 5.048878 0.360943 0.384204 0.384204 -0.039359 3 H -0.031117 0.360943 0.582462 -0.028996 -0.028996 0.005107 4 H -0.033999 0.384204 -0.028996 0.533489 -0.025252 -0.004187 5 H -0.033999 0.384204 -0.028996 -0.025252 0.533489 -0.004187 6 C 0.323368 -0.039359 0.005107 -0.004187 -0.004187 4.429598 7 O -0.059875 0.001796 -0.000010 0.000040 0.000040 0.232717 8 H 0.004219 -0.000131 0.000001 -0.000001 -0.000001 -0.000880 9 O -0.082829 0.002211 0.000924 0.003941 0.003941 0.513705 10 H 0.361882 -0.035426 -0.002142 0.004628 -0.003822 -0.024099 11 H 0.361882 -0.035426 -0.002142 -0.003822 0.004628 -0.024099 7 8 9 10 11 1 C -0.059875 0.004219 -0.082829 0.361882 0.361882 2 C 0.001796 -0.000131 0.002211 -0.035426 -0.035426 3 H -0.000010 0.000001 0.000924 -0.002142 -0.002142 4 H 0.000040 -0.000001 0.003941 0.004628 -0.003822 5 H 0.000040 -0.000001 0.003941 -0.003822 0.004628 6 C 0.232717 -0.000880 0.513705 -0.024099 -0.024099 7 O 8.313594 0.205301 -0.063234 0.001653 0.001653 8 H 0.205301 0.377686 0.004605 -0.000138 -0.000138 9 O -0.063234 0.004605 8.062376 0.001042 0.001042 10 H 0.001653 -0.000138 0.001042 0.537725 -0.025741 11 H 0.001653 -0.000138 0.001042 -0.025741 0.537725 Mulliken charges: 1 1 C -0.345030 2 C -0.428111 3 H 0.143968 4 H 0.169953 5 H 0.169953 6 C 0.592316 7 O -0.633676 8 H 0.409477 9 O -0.447726 10 H 0.184437 11 H 0.184437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023845 2 C 0.055764 6 C 0.592316 7 O -0.224198 9 O -0.447726 Electronic spatial extent (au): = 467.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4228 Y= -0.3030 Z= 0.0000 Tot= 1.4547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4697 YY= -23.5973 ZZ= -29.1870 XY= -1.2767 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3851 YY= 5.4874 ZZ= -0.1023 XY= -1.2767 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6178 YYY= 32.7789 ZZZ= 0.0000 XYY= -1.6729 XXY= -2.8472 XXZ= 0.0000 XZZ= -0.4494 YZZ= 1.9976 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.3468 YYYY= -305.2401 ZZZZ= -38.5029 XXXY= -16.1083 XXXZ= 0.0000 YYYX= -17.4398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.9739 XXZZ= -28.3625 YYZZ= -72.7251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.1775 N-N= 1.716283899833D+02 E-N=-9.707153829836D+02 KE= 2.653612604090D+02 Symmetry A' KE= 2.531315601939D+02 Symmetry A" KE= 1.222970021517D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.015338674 0.000000000 -0.005403085 2 6 -0.001781009 0.000000000 -0.010067254 3 1 0.002976369 0.000000000 0.001113361 4 1 -0.000916403 -0.000582589 0.003737412 5 1 -0.000916403 0.000582589 0.003737412 6 6 -0.105258315 -0.000000001 0.011672833 7 8 0.000621960 0.000000000 0.034390145 8 1 0.047177396 0.000000000 0.042649498 9 8 0.068353073 0.000000001 -0.067591201 10 1 0.002541002 -0.000506576 -0.007119561 11 1 0.002541002 0.000506576 -0.007119561 ------------------------------------------------------------------- Cartesian Forces: Max 0.105258315 RMS 0.028181351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095880288 RMS 0.023971215 Search for a local minimum. Step number 1 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.04356 Eigenvalues --- 0.05410 0.05720 0.05720 0.08669 0.12376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 0.74643 RFO step: Lambda=-5.73527717D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.08364732 RMS(Int)= 0.00268290 Iteration 2 RMS(Cart)= 0.00235758 RMS(Int)= 0.00011459 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00011431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011431 ClnCor: largest displacement from symmetrization is 5.31D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00147 0.00000 -0.00323 -0.00323 2.90695 R2 2.91018 -0.01732 0.00000 -0.03811 -0.03811 2.87207 R3 2.05980 0.00398 0.00000 0.00740 0.00740 2.06721 R4 2.05980 0.00398 0.00000 0.00740 0.00740 2.06721 R5 2.05980 0.00317 0.00000 0.00590 0.00590 2.06570 R6 2.05980 0.00121 0.00000 0.00224 0.00224 2.06204 R7 2.05980 0.00121 0.00000 0.00224 0.00224 2.06204 R8 2.83459 -0.08447 0.00000 -0.16701 -0.16701 2.66758 R9 2.40940 -0.09588 0.00000 -0.08989 -0.08989 2.31951 R10 1.98421 -0.05870 0.00000 -0.09698 -0.09698 1.88723 A1 1.91063 0.00570 0.00000 0.01937 0.01930 1.92994 A2 1.91063 0.00223 0.00000 0.01533 0.01539 1.92602 A3 1.91063 0.00223 0.00000 0.01533 0.01539 1.92602 A4 1.91063 -0.00376 0.00000 -0.01479 -0.01510 1.89554 A5 1.91063 -0.00376 0.00000 -0.01479 -0.01510 1.89554 A6 1.91063 -0.00265 0.00000 -0.02044 -0.02078 1.88986 A7 1.91063 -0.00139 0.00000 -0.00493 -0.00492 1.90572 A8 1.91063 0.00438 0.00000 0.01522 0.01516 1.92579 A9 1.91063 0.00438 0.00000 0.01522 0.01516 1.92579 A10 1.91063 -0.00153 0.00000 -0.00540 -0.00538 1.90525 A11 1.91063 -0.00153 0.00000 -0.00540 -0.00538 1.90525 A12 1.91063 -0.00430 0.00000 -0.01471 -0.01483 1.89580 A13 2.09440 -0.03546 0.00000 -0.08693 -0.08693 2.00747 A14 2.09440 0.02611 0.00000 0.06403 0.06403 2.15842 A15 2.09440 0.00934 0.00000 0.02290 0.02290 2.11730 A16 2.09440 -0.04856 0.00000 -0.16836 -0.16836 1.92603 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00005 0.00000 -0.00031 -0.00035 -1.04755 D3 1.04720 0.00005 0.00000 0.00031 0.00035 1.04755 D4 1.04720 -0.00026 0.00000 -0.00313 -0.00320 1.04400 D5 3.14159 -0.00030 0.00000 -0.00344 -0.00355 3.13804 D6 -1.04720 -0.00021 0.00000 -0.00282 -0.00284 -1.05004 D7 -1.04720 0.00026 0.00000 0.00313 0.00320 -1.04400 D8 1.04720 0.00021 0.00000 0.00282 0.00284 1.05004 D9 3.14159 0.00030 0.00000 0.00344 0.00355 -3.13804 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04720 0.00392 0.00000 0.02158 0.02136 -1.02584 D13 2.09440 0.00392 0.00000 0.02158 0.02136 2.11575 D14 1.04720 -0.00392 0.00000 -0.02158 -0.02136 1.02584 D15 -2.09440 -0.00392 0.00000 -0.02158 -0.02136 -2.11575 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.095880 0.000450 NO RMS Force 0.023971 0.000300 NO Maximum Displacement 0.316614 0.001800 NO RMS Displacement 0.083573 0.001200 NO Predicted change in Energy=-2.956715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046471 0.000000 -0.014941 2 6 0 -0.009981 0.000000 1.522916 3 1 0 1.030635 0.000000 1.857628 4 1 0 -0.512101 0.886252 1.914218 5 1 0 -0.512101 -0.886252 1.914218 6 6 0 -1.481611 0.000000 -0.515212 7 8 0 -1.624302 0.000000 -1.919606 8 1 0 -2.590946 0.000000 -2.170534 9 8 0 -2.460416 0.000000 0.225419 10 1 0 0.460007 -0.886571 -0.407532 11 1 0 0.460007 0.886571 -0.407532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538289 0.000000 3 H 2.160248 1.093121 0.000000 4 H 2.173455 1.091185 1.780078 0.000000 5 H 2.173455 1.091185 1.780078 1.772504 0.000000 6 C 1.519835 2.513894 3.455684 2.761798 2.761798 7 O 2.473318 3.802235 4.616946 4.089088 4.089088 8 H 3.334806 4.505879 5.416819 4.668215 4.668215 9 O 2.425882 2.772748 3.853770 2.726429 2.726429 10 H 1.093918 2.175667 2.498515 3.078705 2.517046 11 H 1.093918 2.175667 2.498515 2.517046 3.078705 6 7 8 9 10 6 C 0.000000 7 O 1.411624 0.000000 8 H 1.992664 0.998681 0.000000 9 O 1.227434 2.302220 2.399506 0.000000 10 H 2.137167 2.723366 3.633524 3.116971 0.000000 11 H 2.137167 2.723366 3.633524 3.116971 1.773142 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661846 -0.812976 0.000000 2 6 0 -0.399133 -1.926824 0.000000 3 1 0 0.100580 -2.899037 0.000000 4 1 0 -1.030924 -1.848830 0.886252 5 1 0 -1.030924 -1.848830 -0.886252 6 6 0 0.000000 0.555182 0.000000 7 8 0 0.891522 1.649655 0.000000 8 1 0 0.384935 2.510313 0.000000 9 8 0 -1.215923 0.722890 0.000000 10 1 0 1.297631 -0.893137 -0.886571 11 1 0 1.297631 -0.893137 0.886571 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1315780 3.6998382 2.8054562 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.7706382432 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.92D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 0.000000 0.000000 0.032269 Ang= 3.70 deg. Initial guess orbital symmetries: Occupied (A') (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") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -268.391321957 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008211486 0.000000000 0.002286203 2 6 0.002149149 0.000000000 -0.008022468 3 1 0.000607904 0.000000000 0.001758553 4 1 -0.000565974 0.000080010 0.001945244 5 1 -0.000565974 -0.000080010 0.001945244 6 6 -0.038344827 0.000000000 -0.010436457 7 8 0.000046885 0.000000000 0.023479051 8 1 0.019163907 0.000000000 0.015415498 9 8 0.022146711 0.000000000 -0.020472267 10 1 0.001786853 0.000625745 -0.003949300 11 1 0.001786853 -0.000625745 -0.003949300 ------------------------------------------------------------------- Cartesian Forces: Max 0.038344827 RMS 0.010782530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040634032 RMS 0.009615661 Search for a local minimum. Step number 2 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.15D-02 DEPred=-2.96D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0945D-01 Trust test= 1.07D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.04183 Eigenvalues --- 0.05266 0.05578 0.05681 0.08957 0.12533 Eigenvalues --- 0.15897 0.16000 0.16000 0.16840 0.21826 Eigenvalues --- 0.24187 0.25010 0.28398 0.28677 0.29526 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.39813 0.75443 RFO step: Lambda=-8.11848547D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.51944. Iteration 1 RMS(Cart)= 0.04752684 RMS(Int)= 0.00099371 Iteration 2 RMS(Cart)= 0.00125532 RMS(Int)= 0.00012725 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00012725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012725 ClnCor: largest displacement from symmetrization is 8.22D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90695 -0.00233 -0.00168 -0.00919 -0.01087 2.89608 R2 2.87207 -0.00548 -0.01979 0.00855 -0.01125 2.86082 R3 2.06721 0.00174 0.00385 0.00068 0.00452 2.07173 R4 2.06721 0.00174 0.00385 0.00068 0.00452 2.07173 R5 2.06570 0.00112 0.00306 -0.00063 0.00244 2.06813 R6 2.06204 0.00102 0.00116 0.00238 0.00354 2.06558 R7 2.06204 0.00102 0.00116 0.00238 0.00354 2.06558 R8 2.66758 -0.04063 -0.08675 -0.03158 -0.11832 2.54926 R9 2.31951 -0.03001 -0.04669 0.01002 -0.03667 2.28285 R10 1.88723 -0.02242 -0.05037 0.00172 -0.04866 1.83858 A1 1.92994 0.00443 0.01003 0.01654 0.02638 1.95631 A2 1.92602 0.00088 0.00799 -0.00193 0.00608 1.93211 A3 1.92602 0.00088 0.00799 -0.00193 0.00608 1.93211 A4 1.89554 -0.00230 -0.00784 -0.00010 -0.00834 1.88720 A5 1.89554 -0.00230 -0.00784 -0.00010 -0.00834 1.88720 A6 1.88986 -0.00182 -0.01079 -0.01304 -0.02410 1.86576 A7 1.90572 0.00156 -0.00255 0.02317 0.02053 1.92625 A8 1.92579 0.00168 0.00787 -0.00403 0.00377 1.92956 A9 1.92579 0.00168 0.00787 -0.00403 0.00377 1.92956 A10 1.90525 -0.00149 -0.00280 -0.00510 -0.00797 1.89728 A11 1.90525 -0.00149 -0.00280 -0.00510 -0.00797 1.89728 A12 1.89580 -0.00202 -0.00771 -0.00517 -0.01293 1.88287 A13 2.00747 -0.01659 -0.04515 -0.01072 -0.05588 1.95159 A14 2.15842 0.01173 0.03326 0.00495 0.03821 2.19663 A15 2.11730 0.00486 0.01190 0.00577 0.01767 2.13496 A16 1.92603 -0.01907 -0.08745 0.02809 -0.05936 1.86667 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04755 0.00018 -0.00018 0.00581 0.00563 -1.04192 D3 1.04755 -0.00018 0.00018 -0.00581 -0.00563 1.04192 D4 1.04400 -0.00057 -0.00166 -0.00933 -0.01110 1.03290 D5 3.13804 -0.00039 -0.00184 -0.00352 -0.00547 3.13257 D6 -1.05004 -0.00075 -0.00148 -0.01514 -0.01674 -1.06678 D7 -1.04400 0.00057 0.00166 0.00933 0.01110 -1.03290 D8 1.05004 0.00075 0.00148 0.01514 0.01674 1.06678 D9 -3.13804 0.00039 0.00184 0.00352 0.00547 -3.13257 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.02584 0.00236 0.01109 0.00783 0.01872 -1.00712 D13 2.11575 0.00236 0.01109 0.00783 0.01872 2.13447 D14 1.02584 -0.00236 -0.01109 -0.00783 -0.01872 1.00712 D15 -2.11575 -0.00236 -0.01109 -0.00783 -0.01872 -2.13447 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040634 0.000450 NO RMS Force 0.009616 0.000300 NO Maximum Displacement 0.147980 0.001800 NO RMS Displacement 0.047186 0.001200 NO Predicted change in Energy=-6.418677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080123 0.000000 -0.018510 2 6 0 -0.003938 0.000000 1.512133 3 1 0 1.039724 0.000000 1.841532 4 1 0 -0.500624 0.883631 1.921126 5 1 0 -0.500624 -0.883631 1.921126 6 6 0 -1.509459 0.000000 -0.517348 7 8 0 -1.570160 0.000000 -1.864990 8 1 0 -2.512638 0.000000 -2.106515 9 8 0 -2.500186 0.000000 0.173882 10 1 0 0.425374 -0.880710 -0.431697 11 1 0 0.425374 0.880710 -0.431697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532538 0.000000 3 H 2.171132 1.094410 0.000000 4 H 2.172512 1.093058 1.777586 0.000000 5 H 2.172512 1.093058 1.777586 1.767262 0.000000 6 C 1.513883 2.526932 3.473132 2.782931 2.782931 7 O 2.372699 3.722636 4.533189 4.032293 4.032293 8 H 3.205760 4.403202 5.310965 4.588125 4.588125 9 O 2.427698 2.832344 3.913057 2.798555 2.798555 10 H 1.096312 2.176794 2.514090 3.083203 2.528488 11 H 1.096312 2.176794 2.514090 2.528488 3.083203 6 7 8 9 10 6 C 0.000000 7 O 1.349009 0.000000 8 H 1.879314 0.972933 0.000000 9 O 1.208031 2.240970 2.280431 0.000000 10 H 2.127572 2.610007 3.494650 3.114686 0.000000 11 H 2.127572 2.610007 3.494650 3.114686 1.761419 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620046 -0.808678 0.000000 2 6 0 -0.439405 -1.916033 0.000000 3 1 0 0.038641 -2.900515 0.000000 4 1 0 -1.077860 -1.836356 0.883631 5 1 0 -1.077860 -1.836356 -0.883631 6 6 0 0.000000 0.572403 0.000000 7 8 0 0.937168 1.542734 0.000000 8 1 0 0.464836 2.393322 0.000000 9 8 0 -1.183019 0.816953 0.000000 10 1 0 1.267602 -0.891871 -0.880710 11 1 0 1.267602 -0.891871 0.880710 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1777548 3.8132964 2.8729168 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.1901346113 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.60D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.000000 0.000000 0.018499 Ang= 2.12 deg. Initial guess orbital symmetries: Occupied (A') (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") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -268.396384087 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000607260 0.000000000 0.006242785 2 6 0.000001202 0.000000000 -0.003350296 3 1 0.000074135 0.000000000 0.000212158 4 1 -0.000156166 -0.000038796 0.001061362 5 1 -0.000156166 0.000038796 0.001061362 6 6 0.002928896 0.000000000 0.001928532 7 8 0.004365510 0.000000000 -0.007644164 8 1 -0.002519042 0.000000000 0.000763098 9 8 -0.005133126 0.000000000 0.004095404 10 1 0.000601008 0.000704835 -0.002185120 11 1 0.000601008 -0.000704835 -0.002185120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644164 RMS 0.002486474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006793937 RMS 0.001712275 Search for a local minimum. Step number 3 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-03 DEPred=-6.42D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2831D-01 Trust test= 7.89D-01 RLast= 1.76D-01 DXMaxT set to 5.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00268 0.00369 0.03970 Eigenvalues --- 0.05161 0.05521 0.05541 0.09204 0.12730 Eigenvalues --- 0.15891 0.16000 0.16030 0.17281 0.21759 Eigenvalues --- 0.24700 0.25153 0.28449 0.28683 0.34699 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.35955 Eigenvalues --- 0.42222 0.79976 RFO step: Lambda=-4.33285835D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.05111. Iteration 1 RMS(Cart)= 0.01161089 RMS(Int)= 0.00009481 Iteration 2 RMS(Cart)= 0.00010986 RMS(Int)= 0.00004266 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004266 ClnCor: largest displacement from symmetrization is 4.81D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89608 -0.00102 0.00056 -0.00404 -0.00348 2.89259 R2 2.86082 0.00062 0.00057 0.00090 0.00148 2.86230 R3 2.07173 0.00053 -0.00023 0.00178 0.00155 2.07328 R4 2.07173 0.00053 -0.00023 0.00178 0.00155 2.07328 R5 2.06813 0.00013 -0.00012 0.00056 0.00044 2.06857 R6 2.06558 0.00044 -0.00018 0.00141 0.00123 2.06681 R7 2.06558 0.00044 -0.00018 0.00141 0.00123 2.06681 R8 2.54926 0.00679 0.00605 0.01145 0.01750 2.56675 R9 2.28285 0.00655 0.00187 0.00586 0.00774 2.29058 R10 1.83858 0.00225 0.00249 0.00175 0.00424 1.84282 A1 1.95631 0.00143 -0.00135 0.01253 0.01113 1.96744 A2 1.93211 0.00090 -0.00031 0.01218 0.01188 1.94399 A3 1.93211 0.00090 -0.00031 0.01218 0.01188 1.94399 A4 1.88720 -0.00113 0.00043 -0.00789 -0.00759 1.87961 A5 1.88720 -0.00113 0.00043 -0.00789 -0.00759 1.87961 A6 1.86576 -0.00116 0.00123 -0.02366 -0.02252 1.84324 A7 1.92625 -0.00017 -0.00105 0.00003 -0.00102 1.92524 A8 1.92956 0.00113 -0.00019 0.00733 0.00713 1.93669 A9 1.92956 0.00113 -0.00019 0.00733 0.00713 1.93669 A10 1.89728 -0.00052 0.00041 -0.00383 -0.00342 1.89386 A11 1.89728 -0.00052 0.00041 -0.00383 -0.00342 1.89386 A12 1.88287 -0.00112 0.00066 -0.00753 -0.00690 1.87597 A13 1.95159 -0.00168 0.00286 -0.01083 -0.00798 1.94362 A14 2.19663 0.00036 -0.00195 0.00449 0.00254 2.19917 A15 2.13496 0.00132 -0.00090 0.00634 0.00544 2.14040 A16 1.86667 -0.00250 0.00303 -0.02222 -0.01918 1.84749 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04192 -0.00003 -0.00029 -0.00001 -0.00031 -1.04223 D3 1.04192 0.00003 0.00029 0.00001 0.00031 1.04223 D4 1.03290 -0.00015 0.00057 -0.00698 -0.00645 1.02645 D5 3.13257 -0.00018 0.00028 -0.00699 -0.00676 3.12582 D6 -1.06678 -0.00013 0.00086 -0.00697 -0.00614 -1.07292 D7 -1.03290 0.00015 -0.00057 0.00698 0.00645 -1.02645 D8 1.06678 0.00013 -0.00086 0.00697 0.00614 1.07292 D9 -3.13257 0.00018 -0.00028 0.00699 0.00676 -3.12582 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00712 0.00127 -0.00096 0.01796 0.01693 -0.99020 D13 2.13447 0.00127 -0.00096 0.01796 0.01693 2.15139 D14 1.00712 -0.00127 0.00096 -0.01796 -0.01693 0.99020 D15 -2.13447 -0.00127 0.00096 -0.01796 -0.01693 -2.15139 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006794 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.028392 0.001800 NO RMS Displacement 0.011610 0.001200 NO Predicted change in Energy=-2.254462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087317 0.000000 -0.011772 2 6 0 -0.001259 0.000000 1.516503 3 1 0 1.045077 0.000000 1.838096 4 1 0 -0.493490 0.881929 1.936150 5 1 0 -0.493490 -0.881929 1.936150 6 6 0 -1.515076 0.000000 -0.517451 7 8 0 -1.559115 0.000000 -1.875005 8 1 0 -2.505344 0.000000 -2.110849 9 8 0 -2.514090 0.000000 0.169000 10 1 0 0.418411 -0.873956 -0.440889 11 1 0 0.418411 0.873956 -0.440889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530695 0.000000 3 H 2.168946 1.094642 0.000000 4 H 2.176505 1.093706 1.776120 0.000000 5 H 2.176505 1.093706 1.776120 1.763858 0.000000 6 C 1.514665 2.535471 3.478935 2.800285 2.800285 7 O 2.374411 3.732190 4.535299 4.054412 4.054412 8 H 3.202027 4.407734 5.310334 4.604731 4.604731 9 O 2.433497 2.851330 3.931100 2.825498 2.825498 10 H 1.097134 2.184331 2.519976 3.092735 2.545965 11 H 1.097134 2.184331 2.519976 2.545965 3.092735 6 7 8 9 10 6 C 0.000000 7 O 1.358268 0.000000 8 H 1.876045 0.975178 0.000000 9 O 1.212124 2.256089 2.279866 0.000000 10 H 2.123213 2.594436 3.478636 3.120149 0.000000 11 H 2.123213 2.594436 3.478636 3.120149 1.747913 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605628 -0.813882 0.000000 2 6 0 -0.452012 -1.920419 0.000000 3 1 0 0.027614 -2.904390 0.000000 4 1 0 -1.094715 -1.847423 0.881929 5 1 0 -1.094715 -1.847423 -0.881929 6 6 0 0.000000 0.574435 0.000000 7 8 0 0.961624 1.533690 0.000000 8 1 0 0.487721 2.385974 0.000000 9 8 0 -1.183691 0.835435 0.000000 10 1 0 1.264466 -0.890270 -0.873956 11 1 0 1.264466 -0.890270 0.873956 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0806543 3.7942255 2.8533820 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.6927142070 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.62D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004353 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (A') (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") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -268.396609091 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000737503 0.000000000 0.002556571 2 6 0.000103015 0.000000000 -0.001981871 3 1 0.000006066 0.000000000 0.000124735 4 1 -0.000034677 0.000092914 0.000094135 5 1 -0.000034677 -0.000092914 0.000094135 6 6 0.000167579 0.000000000 0.001812495 7 8 -0.000454202 0.000000000 0.000536897 8 1 -0.000542645 0.000000000 -0.000401919 9 8 0.001264865 0.000000000 -0.002027173 10 1 0.000131090 -0.000117719 -0.000404001 11 1 0.000131090 0.000117719 -0.000404001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556571 RMS 0.000805906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192028 RMS 0.000529169 Search for a local minimum. Step number 4 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.25D-04 DEPred=-2.25D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 8.8851D-01 1.7677D-01 Trust test= 9.98D-01 RLast= 5.89D-02 DXMaxT set to 5.28D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00268 0.00369 0.03848 Eigenvalues --- 0.04705 0.05474 0.05495 0.08415 0.12829 Eigenvalues --- 0.15627 0.16000 0.16042 0.17485 0.21412 Eigenvalues --- 0.24478 0.26197 0.28584 0.29593 0.34637 Eigenvalues --- 0.34800 0.34813 0.34813 0.34817 0.36995 Eigenvalues --- 0.42030 0.87360 RFO step: Lambda=-3.59375090D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.00720. Iteration 1 RMS(Cart)= 0.00220148 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 3.32D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 -0.00166 0.00003 -0.00622 -0.00619 2.88640 R2 2.86230 -0.00039 -0.00001 -0.00125 -0.00126 2.86104 R3 2.07328 0.00031 -0.00001 0.00107 0.00106 2.07434 R4 2.07328 0.00031 -0.00001 0.00107 0.00106 2.07434 R5 2.06857 0.00004 0.00000 0.00017 0.00017 2.06874 R6 2.06681 0.00013 -0.00001 0.00051 0.00050 2.06731 R7 2.06681 0.00013 -0.00001 0.00051 0.00050 2.06731 R8 2.56675 -0.00010 -0.00013 0.00082 0.00069 2.56745 R9 2.29058 -0.00219 -0.00006 -0.00239 -0.00245 2.28814 R10 1.84282 0.00062 -0.00003 0.00172 0.00169 1.84451 A1 1.96744 0.00033 -0.00008 0.00318 0.00310 1.97054 A2 1.94399 0.00011 -0.00009 0.00278 0.00270 1.94669 A3 1.94399 0.00011 -0.00009 0.00278 0.00270 1.94669 A4 1.87961 -0.00024 0.00005 -0.00238 -0.00233 1.87728 A5 1.87961 -0.00024 0.00005 -0.00238 -0.00233 1.87728 A6 1.84324 -0.00012 0.00016 -0.00478 -0.00462 1.83861 A7 1.92524 0.00015 0.00001 0.00103 0.00104 1.92627 A8 1.93669 0.00003 -0.00005 0.00088 0.00083 1.93751 A9 1.93669 0.00003 -0.00005 0.00088 0.00083 1.93751 A10 1.89386 -0.00009 0.00002 -0.00090 -0.00088 1.89298 A11 1.89386 -0.00009 0.00002 -0.00090 -0.00088 1.89298 A12 1.87597 -0.00004 0.00005 -0.00110 -0.00105 1.87491 A13 1.94362 0.00065 0.00006 0.00154 0.00160 1.94522 A14 2.19917 0.00077 -0.00002 0.00350 0.00348 2.20265 A15 2.14040 -0.00142 -0.00004 -0.00504 -0.00508 2.13532 A16 1.84749 0.00048 0.00014 0.00105 0.00119 1.84868 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04223 0.00001 0.00000 0.00012 0.00012 -1.04211 D3 1.04223 -0.00001 0.00000 -0.00012 -0.00012 1.04211 D4 1.02645 -0.00001 0.00005 -0.00120 -0.00115 1.02530 D5 3.12582 0.00000 0.00005 -0.00108 -0.00103 3.12478 D6 -1.07292 -0.00001 0.00004 -0.00131 -0.00127 -1.07419 D7 -1.02645 0.00001 -0.00005 0.00120 0.00115 -1.02530 D8 1.07292 0.00001 -0.00004 0.00131 0.00127 1.07419 D9 -3.12582 0.00000 -0.00005 0.00108 0.00103 -3.12478 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99020 0.00018 -0.00012 0.00392 0.00380 -0.98640 D13 2.15139 0.00018 -0.00012 0.00392 0.00380 2.15519 D14 0.99020 -0.00018 0.00012 -0.00392 -0.00380 0.98640 D15 -2.15139 -0.00018 0.00012 -0.00392 -0.00380 -2.15519 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.009226 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-1.798445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088431 0.000000 -0.008608 2 6 0 -0.000383 0.000000 1.516269 3 1 0 1.046164 0.000000 1.837480 4 1 0 -0.492028 0.881801 1.937557 5 1 0 -0.492028 -0.881801 1.937557 6 6 0 -1.514714 0.000000 -0.516449 7 8 0 -1.558671 0.000000 -1.874373 8 1 0 -2.505469 0.000000 -2.111623 9 8 0 -2.516181 0.000000 0.164118 10 1 0 0.417230 -0.872867 -0.441443 11 1 0 0.417230 0.872867 -0.441443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527417 0.000000 3 H 2.166875 1.094732 0.000000 4 H 2.174402 1.093971 1.775844 0.000000 5 H 2.174402 1.093971 1.775844 1.763603 0.000000 6 C 1.513997 2.534786 3.478373 2.801002 2.801002 7 O 2.375433 3.731583 4.534646 4.055381 4.055381 8 H 3.203864 4.408747 5.311263 4.607318 4.607318 9 O 2.433887 2.856143 3.935790 2.831935 2.831935 10 H 1.097695 2.183788 2.520108 3.092774 2.546855 11 H 1.097695 2.183788 2.520108 2.546855 3.092774 6 7 8 9 10 6 C 0.000000 7 O 1.358634 0.000000 8 H 1.877811 0.976071 0.000000 9 O 1.210830 2.252170 2.275766 0.000000 10 H 2.121303 2.592174 3.477580 3.119856 0.000000 11 H 2.121303 2.592174 3.477580 3.119856 1.745734 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601872 -0.816107 0.000000 2 6 0 -0.452859 -1.920890 0.000000 3 1 0 0.026363 -2.905159 0.000000 4 1 0 -1.096300 -1.848902 0.881801 5 1 0 -1.096300 -1.848902 -0.881801 6 6 0 0.000000 0.573115 0.000000 7 8 0 0.962757 1.531753 0.000000 8 1 0 0.490211 2.385811 0.000000 9 8 0 -1.180843 0.840919 0.000000 10 1 0 1.263316 -0.890464 -0.872867 11 1 0 1.263316 -0.890464 0.872867 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1026211 3.7913840 2.8533918 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7448765845 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.60D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000727 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (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") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -268.396626090 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000150584 0.000000000 0.000114152 2 6 -0.000020012 0.000000000 -0.000330097 3 1 -0.000029793 0.000000000 0.000065755 4 1 0.000015776 0.000019405 0.000015809 5 1 0.000015776 -0.000019405 0.000015809 6 6 0.000119165 0.000000000 -0.000132788 7 8 -0.000191549 0.000000000 -0.000113415 8 1 0.000340000 0.000000000 0.000117213 9 8 -0.000078975 0.000000000 0.000249698 10 1 -0.000009902 -0.000077766 -0.000001069 11 1 -0.000009902 0.000077766 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340000 RMS 0.000115946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360982 RMS 0.000096294 Search for a local minimum. Step number 5 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.70D-05 DEPred=-1.80D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.8851D-01 4.4616D-02 Trust test= 9.45D-01 RLast= 1.49D-02 DXMaxT set to 5.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00268 0.00369 0.03819 Eigenvalues --- 0.04855 0.05466 0.05485 0.08242 0.12854 Eigenvalues --- 0.15368 0.16000 0.16102 0.17436 0.21441 Eigenvalues --- 0.24131 0.26667 0.27724 0.29708 0.34522 Eigenvalues --- 0.34797 0.34813 0.34813 0.34817 0.37157 Eigenvalues --- 0.44258 0.88825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.77854655D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95107 0.04893 Iteration 1 RMS(Cart)= 0.00066235 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 7.44D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88640 -0.00023 0.00030 -0.00129 -0.00098 2.88542 R2 2.86104 -0.00022 0.00006 -0.00083 -0.00077 2.86027 R3 2.07434 0.00006 -0.00005 0.00024 0.00019 2.07454 R4 2.07434 0.00006 -0.00005 0.00024 0.00019 2.07454 R5 2.06874 -0.00001 -0.00001 -0.00002 -0.00003 2.06872 R6 2.06731 0.00002 -0.00002 0.00009 0.00006 2.06737 R7 2.06731 0.00002 -0.00002 0.00009 0.00006 2.06737 R8 2.56745 0.00000 -0.00003 0.00006 0.00003 2.56747 R9 2.28814 0.00020 0.00012 0.00007 0.00019 2.28833 R10 1.84451 -0.00036 -0.00008 -0.00071 -0.00079 1.84372 A1 1.97054 -0.00009 -0.00015 -0.00028 -0.00043 1.97011 A2 1.94669 0.00001 -0.00013 0.00024 0.00010 1.94679 A3 1.94669 0.00001 -0.00013 0.00024 0.00010 1.94679 A4 1.87728 0.00002 0.00011 -0.00023 -0.00011 1.87716 A5 1.87728 0.00002 0.00011 -0.00023 -0.00011 1.87716 A6 1.83861 0.00002 0.00023 0.00027 0.00049 1.83911 A7 1.92627 0.00010 -0.00005 0.00071 0.00066 1.92693 A8 1.93751 0.00000 -0.00004 0.00004 0.00000 1.93752 A9 1.93751 0.00000 -0.00004 0.00004 0.00000 1.93752 A10 1.89298 -0.00005 0.00004 -0.00038 -0.00033 1.89265 A11 1.89298 -0.00005 0.00004 -0.00038 -0.00033 1.89265 A12 1.87491 0.00000 0.00005 -0.00009 -0.00004 1.87487 A13 1.94522 -0.00011 -0.00008 -0.00027 -0.00035 1.94487 A14 2.20265 -0.00013 -0.00017 -0.00022 -0.00039 2.20226 A15 2.13532 0.00024 0.00025 0.00049 0.00073 2.13605 A16 1.84868 -0.00005 -0.00006 -0.00009 -0.00015 1.84853 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04211 0.00000 -0.00001 0.00003 0.00002 -1.04208 D3 1.04211 0.00000 0.00001 -0.00003 -0.00002 1.04208 D4 1.02530 0.00002 0.00006 0.00032 0.00038 1.02567 D5 3.12478 0.00002 0.00005 0.00035 0.00040 3.12518 D6 -1.07419 0.00002 0.00006 0.00029 0.00035 -1.07384 D7 -1.02530 -0.00002 -0.00006 -0.00032 -0.00038 -1.02567 D8 1.07419 -0.00002 -0.00006 -0.00029 -0.00035 1.07384 D9 -3.12478 -0.00002 -0.00005 -0.00035 -0.00040 -3.12518 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.98640 -0.00002 -0.00019 -0.00004 -0.00023 -0.98663 D13 2.15519 -0.00002 -0.00019 -0.00004 -0.00023 2.15496 D14 0.98640 0.00002 0.00019 0.00004 0.00023 0.98663 D15 -2.15519 0.00002 0.00019 0.00004 0.00023 -2.15496 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.002106 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-6.162010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088425 0.000000 -0.008755 2 6 0 -0.000629 0.000000 1.515615 3 1 0 1.045645 0.000000 1.837666 4 1 0 -0.492370 0.881815 1.936849 5 1 0 -0.492370 -0.881815 1.936849 6 6 0 -1.514467 0.000000 -0.516059 7 8 0 -1.558334 0.000000 -1.873999 8 1 0 -2.504746 0.000000 -2.111071 9 8 0 -2.515563 0.000000 0.165233 10 1 0 0.416989 -0.873112 -0.441642 11 1 0 0.416989 0.873112 -0.441642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526896 0.000000 3 H 2.166884 1.094718 0.000000 4 H 2.173970 1.094004 1.775648 0.000000 5 H 2.173970 1.094004 1.775648 1.763629 0.000000 6 C 1.513590 2.533654 3.477672 2.799829 2.799829 7 O 2.374819 3.730405 4.534001 4.054188 4.054188 8 H 3.202865 4.407205 5.310161 4.605749 4.605749 9 O 2.433366 2.854544 3.934366 2.830112 2.830112 10 H 1.097797 2.183480 2.520472 3.092559 2.546415 11 H 1.097797 2.183480 2.520472 2.546415 3.092559 6 7 8 9 10 6 C 0.000000 7 O 1.358648 0.000000 8 H 1.877423 0.975653 0.000000 9 O 1.210930 2.252721 2.276330 0.000000 10 H 2.120940 2.591500 3.476472 3.119372 0.000000 11 H 2.120940 2.591500 3.476472 3.119372 1.746224 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601910 -0.815828 0.000000 2 6 0 -0.452774 -1.919936 0.000000 3 1 0 0.025512 -2.904645 0.000000 4 1 0 -1.096231 -1.847753 0.881815 5 1 0 -1.096231 -1.847753 -0.881815 6 6 0 0.000000 0.572933 0.000000 7 8 0 0.962962 1.531385 0.000000 8 1 0 0.490667 2.385104 0.000000 9 8 0 -1.181082 0.840134 0.000000 10 1 0 1.263214 -0.890060 -0.873112 11 1 0 1.263214 -0.890060 0.873112 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1008698 3.7942101 2.8548816 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7712015819 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.60D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -268.396626615 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000027832 0.000000000 -0.000029964 2 6 0.000012584 0.000000000 -0.000002166 3 1 0.000001869 0.000000000 0.000025174 4 1 0.000007870 -0.000002509 0.000013333 5 1 0.000007870 0.000002509 0.000013333 6 6 0.000012819 0.000000000 -0.000049688 7 8 -0.000014122 0.000000000 0.000049598 8 1 -0.000037767 0.000000000 -0.000027779 9 8 -0.000019592 0.000000000 -0.000002537 10 1 0.000000318 0.000003274 0.000005347 11 1 0.000000318 -0.000003274 0.000005347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049688 RMS 0.000018195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060982 RMS 0.000019514 Search for a local minimum. Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.25D-07 DEPred=-6.16D-07 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.31D-03 DXMaxT set to 5.28D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00268 0.00369 0.03823 Eigenvalues --- 0.04832 0.05462 0.05481 0.08340 0.12851 Eigenvalues --- 0.14352 0.16000 0.16049 0.17254 0.21417 Eigenvalues --- 0.24590 0.27619 0.28310 0.31518 0.34465 Eigenvalues --- 0.34802 0.34813 0.34813 0.34863 0.37498 Eigenvalues --- 0.46688 0.88622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.91052041D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88008 0.11341 0.00650 Iteration 1 RMS(Cart)= 0.00013192 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88542 0.00005 0.00016 0.00002 0.00018 2.88560 R2 2.86027 0.00006 0.00010 0.00007 0.00017 2.86044 R3 2.07454 0.00000 -0.00003 0.00002 -0.00001 2.07452 R4 2.07454 0.00000 -0.00003 0.00002 -0.00001 2.07452 R5 2.06872 0.00001 0.00000 0.00002 0.00002 2.06874 R6 2.06737 0.00000 -0.00001 0.00001 0.00000 2.06737 R7 2.06737 0.00000 -0.00001 0.00001 0.00000 2.06737 R8 2.56747 -0.00002 -0.00001 -0.00006 -0.00007 2.56741 R9 2.28833 0.00001 -0.00001 0.00003 0.00002 2.28835 R10 1.84372 0.00004 0.00008 -0.00004 0.00005 1.84376 A1 1.97011 0.00001 0.00003 0.00000 0.00003 1.97014 A2 1.94679 -0.00001 -0.00003 -0.00004 -0.00007 1.94672 A3 1.94679 -0.00001 -0.00003 -0.00004 -0.00007 1.94672 A4 1.87716 0.00000 0.00003 0.00001 0.00004 1.87720 A5 1.87716 0.00000 0.00003 0.00001 0.00004 1.87720 A6 1.83911 0.00000 -0.00003 0.00007 0.00004 1.83915 A7 1.92693 0.00003 -0.00009 0.00027 0.00019 1.92712 A8 1.93752 0.00001 -0.00001 0.00006 0.00006 1.93758 A9 1.93752 0.00001 -0.00001 0.00006 0.00006 1.93758 A10 1.89265 -0.00002 0.00005 -0.00017 -0.00012 1.89253 A11 1.89265 -0.00002 0.00005 -0.00017 -0.00012 1.89253 A12 1.87487 -0.00001 0.00001 -0.00009 -0.00008 1.87480 A13 1.94487 0.00004 0.00003 0.00009 0.00012 1.94499 A14 2.20226 0.00000 0.00002 -0.00006 -0.00003 2.20223 A15 2.13605 -0.00004 -0.00005 -0.00003 -0.00009 2.13597 A16 1.84853 0.00004 0.00001 0.00017 0.00018 1.84871 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04208 0.00000 0.00000 0.00001 0.00001 -1.04207 D3 1.04208 0.00000 0.00000 -0.00001 -0.00001 1.04207 D4 1.02567 0.00000 -0.00004 0.00002 -0.00002 1.02565 D5 3.12518 0.00000 -0.00004 0.00003 -0.00001 3.12517 D6 -1.07384 0.00000 -0.00003 0.00001 -0.00003 -1.07386 D7 -1.02567 0.00000 0.00004 -0.00002 0.00002 -1.02565 D8 1.07384 0.00000 0.00003 -0.00001 0.00003 1.07386 D9 -3.12518 0.00000 0.00004 -0.00003 0.00001 -3.12517 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.98663 0.00000 0.00000 -0.00004 -0.00004 -0.98667 D13 2.15496 0.00000 0.00000 -0.00004 -0.00004 2.15492 D14 0.98663 0.00000 0.00000 0.00004 0.00004 0.98667 D15 -2.15496 0.00000 0.00000 0.00004 0.00004 -2.15492 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.712367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5136 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0947 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.094 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3586 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2109 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8789 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.543 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.543 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.5535 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.5535 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.3731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4051 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0116 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0116 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4407 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4407 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4223 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4329 -DE/DX = 0.0 ! ! A14 A(1,6,9) 126.1803 -DE/DX = 0.0 ! ! A15 A(7,6,9) 122.3869 -DE/DX = 0.0 ! ! A16 A(6,7,8) 105.9132 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.707 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.707 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.7668 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.0598 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -61.5263 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -58.7668 -DE/DX = 0.0 ! ! D8 D(11,1,2,4) 61.5263 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -179.0598 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) -56.5299 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) 123.4701 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) 56.5299 -DE/DX = 0.0 ! ! D15 D(11,1,6,9) -123.4701 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D17 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088425 0.000000 -0.008755 2 6 0 -0.000629 0.000000 1.515615 3 1 0 1.045645 0.000000 1.837666 4 1 0 -0.492370 0.881815 1.936849 5 1 0 -0.492370 -0.881815 1.936849 6 6 0 -1.514467 0.000000 -0.516059 7 8 0 -1.558334 0.000000 -1.873999 8 1 0 -2.504746 0.000000 -2.111071 9 8 0 -2.515563 0.000000 0.165233 10 1 0 0.416989 -0.873112 -0.441642 11 1 0 0.416989 0.873112 -0.441642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526896 0.000000 3 H 2.166884 1.094718 0.000000 4 H 2.173970 1.094004 1.775648 0.000000 5 H 2.173970 1.094004 1.775648 1.763629 0.000000 6 C 1.513590 2.533654 3.477672 2.799829 2.799829 7 O 2.374819 3.730405 4.534001 4.054188 4.054188 8 H 3.202865 4.407205 5.310161 4.605749 4.605749 9 O 2.433366 2.854544 3.934366 2.830112 2.830112 10 H 1.097797 2.183480 2.520472 3.092559 2.546415 11 H 1.097797 2.183480 2.520472 2.546415 3.092559 6 7 8 9 10 6 C 0.000000 7 O 1.358648 0.000000 8 H 1.877423 0.975653 0.000000 9 O 1.210930 2.252721 2.276330 0.000000 10 H 2.120940 2.591500 3.476472 3.119372 0.000000 11 H 2.120940 2.591500 3.476472 3.119372 1.746224 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601910 -0.815828 0.000000 2 6 0 -0.452774 -1.919936 0.000000 3 1 0 0.025512 -2.904645 0.000000 4 1 0 -1.096231 -1.847753 0.881815 5 1 0 -1.096231 -1.847753 -0.881815 6 6 0 0.000000 0.572933 0.000000 7 8 0 0.962962 1.531385 0.000000 8 1 0 0.490667 2.385104 0.000000 9 8 0 -1.181082 0.840134 0.000000 10 1 0 1.263214 -0.890060 -0.873112 11 1 0 1.263214 -0.890060 0.873112 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1008698 3.7942101 2.8548816 ********************************************************************** 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") (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') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19450 -19.13898 -10.31968 -10.20423 -10.18159 Alpha occ. eigenvalues -- -1.10305 -1.01313 -0.78642 -0.67299 -0.58285 Alpha occ. eigenvalues -- -0.49562 -0.47778 -0.47679 -0.41473 -0.40750 Alpha occ. eigenvalues -- -0.38005 -0.36694 -0.35328 -0.31772 -0.27484 Alpha virt. eigenvalues -- 0.01160 0.07678 0.09974 0.14906 0.15229 Alpha virt. eigenvalues -- 0.16602 0.19571 0.22501 0.23640 0.30089 Alpha virt. eigenvalues -- 0.34577 0.52161 0.52717 0.54657 0.57370 Alpha virt. eigenvalues -- 0.60290 0.65146 0.67590 0.70787 0.73941 Alpha virt. eigenvalues -- 0.79492 0.80563 0.85096 0.87635 0.89267 Alpha virt. eigenvalues -- 0.89668 0.92656 0.93974 0.96306 0.96853 Alpha virt. eigenvalues -- 1.06197 1.06504 1.10572 1.27485 1.36118 Alpha virt. eigenvalues -- 1.40261 1.48672 1.53869 1.55880 1.70754 Alpha virt. eigenvalues -- 1.71816 1.78318 1.78621 1.80614 1.87437 Alpha virt. eigenvalues -- 1.91761 1.94563 1.96879 2.01469 2.08841 Alpha virt. eigenvalues -- 2.22604 2.27477 2.31508 2.36964 2.43925 Alpha virt. eigenvalues -- 2.44553 2.54580 2.64849 2.71776 2.86147 Alpha virt. eigenvalues -- 2.97221 3.09930 3.81851 4.06505 4.14558 Alpha virt. eigenvalues -- 4.31159 4.50877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218553 0.348868 -0.028887 -0.033508 -0.033508 0.330737 2 C 0.348868 5.047007 0.366513 0.383157 0.383157 -0.035860 3 H -0.028887 0.366513 0.576752 -0.029636 -0.029636 0.004828 4 H -0.033508 0.383157 -0.029636 0.544502 -0.028195 -0.004017 5 H -0.033508 0.383157 -0.029636 -0.028195 0.544502 -0.004017 6 C 0.330737 -0.035860 0.004828 -0.004017 -0.004017 4.315780 7 O -0.101226 0.003038 -0.000035 0.000062 0.000062 0.280417 8 H 0.011266 -0.000354 0.000003 -0.000005 -0.000005 -0.005868 9 O -0.088502 0.005795 0.000403 0.002880 0.002880 0.591936 10 H 0.360290 -0.032673 -0.002485 0.004442 -0.003544 -0.024612 11 H 0.360290 -0.032673 -0.002485 -0.003544 0.004442 -0.024612 7 8 9 10 11 1 C -0.101226 0.011266 -0.088502 0.360290 0.360290 2 C 0.003038 -0.000354 0.005795 -0.032673 -0.032673 3 H -0.000035 0.000003 0.000403 -0.002485 -0.002485 4 H 0.000062 -0.000005 0.002880 0.004442 -0.003544 5 H 0.000062 -0.000005 0.002880 -0.003544 0.004442 6 C 0.280417 -0.005868 0.591936 -0.024612 -0.024612 7 O 8.252475 0.213980 -0.084804 0.002482 0.002482 8 H 0.213980 0.362493 0.011647 -0.000369 -0.000369 9 O -0.084804 0.011647 8.015264 0.001039 0.001039 10 H 0.002482 -0.000369 0.001039 0.548333 -0.029700 11 H 0.002482 -0.000369 0.001039 -0.029700 0.548333 Mulliken charges: 1 1 C -0.344372 2 C -0.435974 3 H 0.144667 4 H 0.163863 5 H 0.163863 6 C 0.575287 7 O -0.568933 8 H 0.407583 9 O -0.459577 10 H 0.176797 11 H 0.176797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009222 2 C 0.036419 6 C 0.575287 7 O -0.161351 9 O -0.459577 Electronic spatial extent (au): = 443.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4338 Y= -0.2336 Z= 0.0000 Tot= 1.4527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3508 YY= -24.9512 ZZ= -29.0574 XY= 0.4787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8976 YY= 4.5019 ZZ= 0.3957 XY= 0.4787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5925 YYY= 26.3647 ZZZ= 0.0000 XYY= 2.0622 XXY= -2.6699 XXZ= 0.0000 XZZ= -0.1661 YZZ= 2.9448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2366 YYYY= -307.8300 ZZZZ= -38.3417 XXXY= -20.7486 XXXZ= 0.0000 YYYX= -15.0463 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1074 XXZZ= -28.8422 YYZZ= -67.1465 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6438 N-N= 1.777712015819D+02 E-N=-9.832484180319D+02 KE= 2.659807060187D+02 Symmetry A' KE= 2.537049487542D+02 Symmetry A" KE= 1.227575726454D+01 B after Tr= 0.017721 0.000000 -0.041125 Rot= 0.999890 0.000000 -0.014821 0.000000 Ang= -1.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 O,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52689609 B2=1.09471826 B3=1.09400388 B4=1.09400388 B5=1.51358998 B6=1.35864802 B7=0.97565344 B8=1.21092986 B9=1.09779701 B10=1.09779701 A1=110.40506084 A2=111.01163966 A3=111.01163966 A4=112.8789062 A5=111.43287001 A6=105.91322067 A7=126.18027948 A8=111.54295599 A9=111.54295599 D1=120.29304793 D2=-120.29304793 D3=180. D4=180. D5=180. D6=0. D7=58.76676041 D8=-58.76676041 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H6O2\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6O2 propionic aci d\\0,1\C,-0.0916543461,0.000000004,0.0237706234\C,-0.0038591435,-0.000 0000012,1.5481405471\H,1.0424155517,0.0000000044,1.8701922874\H,-0.495 599425,0.8818146606,1.9693755054\H,-0.4955994134,-0.8818146727,1.96937 54986\C,-1.5176969231,-0.0000000034,-0.4835332215\O,-1.5615638086,0.00 00000015,-1.8414728928\H,-2.507976147,-0.0000000039,-2.0785452886\O,-2 .5187926656,-0.0000000126,0.1977585189\H,0.4137592093,-0.8731119939,-0 .4091160191\H,0.4137591979,0.8731120118,-0.4091160124\\Version=EM64L-G 09RevD.01\State=1-A'\HF=-268.3966266\RMSD=2.643e-09\RMSF=1.819e-05\Dip ole=0.4520419,0.,-0.3497489\Quadrupole=-0.2602972,0.2942142,-0.0339169 ,0.,3.5104311,0.\PG=CS [SG(C3H2O2),X(H4)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 2 minutes 16.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:00:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "/scratch/webmo-13362/379181/Gau-19109.chk" --------------------- C3H6O2 propionic acid --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0884246268,0.0000000029,-0.0087553904 C,0,-0.0006294243,-0.0000000023,1.5156145333 H,0,1.0456452709,0.0000000033,1.8376662735 H,0,-0.4923697058,0.8818146595,1.9368494915 H,0,-0.4923696942,-0.8818146739,1.9368494848 C,0,-1.5144672039,-0.0000000046,-0.5160592353 O,0,-1.5583340894,0.0000000003,-1.8739989067 H,0,-2.5047464278,-0.000000005,-2.1110713025 O,0,-2.5155629464,-0.0000000137,0.1652325051 H,0,0.4169889286,-0.873111995,-0.4416420329 H,0,0.4169889171,0.8731120107,-0.4416420263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5136 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.094 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3586 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2109 calculate D2E/DX2 analytically ! ! R10 R(7,8) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8789 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.543 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.543 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 107.5535 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.5535 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.3731 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4051 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0116 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0116 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.4407 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.4407 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.4223 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.4329 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 126.1803 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 122.3869 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 105.9132 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.707 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.707 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 58.7668 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 179.0598 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -61.5263 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -58.7668 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,4) 61.5263 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -179.0598 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) -56.5299 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,9) 123.4701 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,7) 56.5299 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,9) -123.4701 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(9,6,7,8) 0.0 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 -0.088425 0.000000 -0.008755 2 6 0 -0.000629 0.000000 1.515615 3 1 0 1.045645 0.000000 1.837666 4 1 0 -0.492370 0.881815 1.936849 5 1 0 -0.492370 -0.881815 1.936849 6 6 0 -1.514467 0.000000 -0.516059 7 8 0 -1.558334 0.000000 -1.873999 8 1 0 -2.504746 0.000000 -2.111071 9 8 0 -2.515563 0.000000 0.165233 10 1 0 0.416989 -0.873112 -0.441642 11 1 0 0.416989 0.873112 -0.441642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526896 0.000000 3 H 2.166884 1.094718 0.000000 4 H 2.173970 1.094004 1.775648 0.000000 5 H 2.173970 1.094004 1.775648 1.763629 0.000000 6 C 1.513590 2.533654 3.477672 2.799829 2.799829 7 O 2.374819 3.730405 4.534001 4.054188 4.054188 8 H 3.202865 4.407205 5.310161 4.605749 4.605749 9 O 2.433366 2.854544 3.934366 2.830112 2.830112 10 H 1.097797 2.183480 2.520472 3.092559 2.546415 11 H 1.097797 2.183480 2.520472 2.546415 3.092559 6 7 8 9 10 6 C 0.000000 7 O 1.358648 0.000000 8 H 1.877423 0.975653 0.000000 9 O 1.210930 2.252721 2.276330 0.000000 10 H 2.120940 2.591500 3.476472 3.119372 0.000000 11 H 2.120940 2.591500 3.476472 3.119372 1.746224 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601910 -0.815828 0.000000 2 6 0 -0.452774 -1.919936 0.000000 3 1 0 0.025512 -2.904645 0.000000 4 1 0 -1.096231 -1.847753 0.881815 5 1 0 -1.096231 -1.847753 -0.881815 6 6 0 0.000000 0.572933 0.000000 7 8 0 0.962962 1.531385 0.000000 8 1 0 0.490667 2.385104 0.000000 9 8 0 -1.181082 0.840134 0.000000 10 1 0 1.263214 -0.890060 -0.873112 11 1 0 1.263214 -0.890060 0.873112 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1008698 3.7942101 2.8548816 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7712015819 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.60D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379181/Gau-19109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11207533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -268.396626615 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 symmetry-blocked form, NReq=11168025. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 4.47D-15 3.33D-09 XBig12= 3.17D+01 3.52D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.47D-15 3.33D-09 XBig12= 1.15D+01 1.12D+00. 30 vectors produced by pass 2 Test12= 4.47D-15 3.33D-09 XBig12= 7.71D-02 4.83D-02. 30 vectors produced by pass 3 Test12= 4.47D-15 3.33D-09 XBig12= 3.87D-04 4.66D-03. 30 vectors produced by pass 4 Test12= 4.47D-15 3.33D-09 XBig12= 5.31D-07 1.21D-04. 16 vectors produced by pass 5 Test12= 4.47D-15 3.33D-09 XBig12= 3.74D-10 3.95D-06. 3 vectors produced by pass 6 Test12= 4.47D-15 3.33D-09 XBig12= 2.36D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 169 with 30 vectors. Isotropic polarizability for W= 0.000000 36.77 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") (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') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19450 -19.13898 -10.31968 -10.20423 -10.18159 Alpha occ. eigenvalues -- -1.10305 -1.01313 -0.78642 -0.67299 -0.58285 Alpha occ. eigenvalues -- -0.49562 -0.47778 -0.47679 -0.41473 -0.40750 Alpha occ. eigenvalues -- -0.38005 -0.36694 -0.35328 -0.31772 -0.27484 Alpha virt. eigenvalues -- 0.01160 0.07678 0.09974 0.14906 0.15229 Alpha virt. eigenvalues -- 0.16602 0.19571 0.22501 0.23640 0.30089 Alpha virt. eigenvalues -- 0.34577 0.52161 0.52717 0.54657 0.57370 Alpha virt. eigenvalues -- 0.60290 0.65146 0.67590 0.70787 0.73941 Alpha virt. eigenvalues -- 0.79492 0.80563 0.85096 0.87635 0.89267 Alpha virt. eigenvalues -- 0.89668 0.92656 0.93974 0.96306 0.96853 Alpha virt. eigenvalues -- 1.06197 1.06505 1.10572 1.27485 1.36118 Alpha virt. eigenvalues -- 1.40261 1.48672 1.53869 1.55880 1.70754 Alpha virt. eigenvalues -- 1.71816 1.78318 1.78621 1.80614 1.87437 Alpha virt. eigenvalues -- 1.91761 1.94563 1.96879 2.01469 2.08841 Alpha virt. eigenvalues -- 2.22604 2.27477 2.31508 2.36964 2.43925 Alpha virt. eigenvalues -- 2.44553 2.54580 2.64849 2.71776 2.86147 Alpha virt. eigenvalues -- 2.97221 3.09930 3.81851 4.06505 4.14558 Alpha virt. eigenvalues -- 4.31159 4.50877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218553 0.348868 -0.028887 -0.033508 -0.033508 0.330737 2 C 0.348868 5.047008 0.366513 0.383157 0.383157 -0.035860 3 H -0.028887 0.366513 0.576752 -0.029636 -0.029636 0.004828 4 H -0.033508 0.383157 -0.029636 0.544502 -0.028195 -0.004017 5 H -0.033508 0.383157 -0.029636 -0.028195 0.544502 -0.004017 6 C 0.330737 -0.035860 0.004828 -0.004017 -0.004017 4.315780 7 O -0.101226 0.003038 -0.000035 0.000062 0.000062 0.280417 8 H 0.011266 -0.000354 0.000003 -0.000005 -0.000005 -0.005868 9 O -0.088502 0.005795 0.000403 0.002880 0.002880 0.591936 10 H 0.360290 -0.032673 -0.002485 0.004442 -0.003544 -0.024612 11 H 0.360290 -0.032673 -0.002485 -0.003544 0.004442 -0.024612 7 8 9 10 11 1 C -0.101226 0.011266 -0.088502 0.360290 0.360290 2 C 0.003038 -0.000354 0.005795 -0.032673 -0.032673 3 H -0.000035 0.000003 0.000403 -0.002485 -0.002485 4 H 0.000062 -0.000005 0.002880 0.004442 -0.003544 5 H 0.000062 -0.000005 0.002880 -0.003544 0.004442 6 C 0.280417 -0.005868 0.591936 -0.024612 -0.024612 7 O 8.252475 0.213980 -0.084804 0.002482 0.002482 8 H 0.213980 0.362493 0.011647 -0.000369 -0.000369 9 O -0.084804 0.011647 8.015264 0.001039 0.001039 10 H 0.002482 -0.000369 0.001039 0.548333 -0.029700 11 H 0.002482 -0.000369 0.001039 -0.029700 0.548333 Mulliken charges: 1 1 C -0.344372 2 C -0.435974 3 H 0.144667 4 H 0.163863 5 H 0.163863 6 C 0.575287 7 O -0.568933 8 H 0.407583 9 O -0.459577 10 H 0.176797 11 H 0.176797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009222 2 C 0.036419 6 C 0.575287 7 O -0.161351 9 O -0.459577 APT charges: 1 1 C 0.018714 2 C 0.083816 3 H -0.022292 4 H -0.005862 5 H -0.005862 6 C 1.062505 7 O -0.696172 8 H 0.274233 9 O -0.694700 10 H -0.007190 11 H -0.007190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004333 2 C 0.049801 6 C 1.062505 7 O -0.421939 9 O -0.694700 Electronic spatial extent (au): = 443.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4338 Y= -0.2336 Z= 0.0000 Tot= 1.4527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3508 YY= -24.9512 ZZ= -29.0574 XY= 0.4787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8976 YY= 4.5019 ZZ= 0.3957 XY= 0.4787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5925 YYY= 26.3647 ZZZ= 0.0000 XYY= 2.0622 XXY= -2.6699 XXZ= 0.0000 XZZ= -0.1661 YZZ= 2.9448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2366 YYYY= -307.8300 ZZZZ= -38.3417 XXXY= -20.7486 XXXZ= 0.0000 YYYX= -15.0463 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1074 XXZZ= -28.8422 YYZZ= -67.1465 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6438 N-N= 1.777712015819D+02 E-N=-9.832484171411D+02 KE= 2.659807056669D+02 Symmetry A' KE= 2.537049484562D+02 Symmetry A" KE= 1.227575721062D+01 Exact polarizability: 39.227 0.585 43.163 0.000 0.000 27.920 Approx polarizability: 63.079 -0.898 51.149 0.000 0.000 39.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.2947 -0.0006 0.0012 0.0013 6.4581 7.8916 Low frequencies --- 41.5632 212.9526 252.5304 Diagonal vibrational polarizability: 4.8859157 9.9849088 8.7890111 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 -- 37.8915 212.9451 252.5303 Red. masses -- 2.1592 1.1194 3.6598 Frc consts -- 0.0018 0.0299 0.1375 IR Inten -- 0.0044 0.0080 2.7851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.00 0.00 -0.08 0.12 -0.04 0.00 2 6 0.00 0.00 0.15 0.00 0.00 0.03 -0.17 0.23 0.00 3 1 0.00 0.00 -0.05 0.00 0.00 0.61 -0.48 0.08 0.00 4 1 0.30 -0.04 0.37 -0.30 0.39 -0.22 -0.15 0.45 -0.01 5 1 -0.30 0.04 0.37 0.30 -0.39 -0.22 -0.15 0.45 0.01 6 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.12 -0.05 0.00 7 8 0.00 0.00 0.16 0.00 0.00 0.03 -0.06 0.11 0.00 8 1 0.00 0.00 0.18 0.00 0.00 0.10 -0.23 0.02 0.00 9 8 0.00 0.00 -0.12 0.00 0.00 0.02 0.07 -0.27 0.00 10 1 -0.27 -0.01 -0.37 -0.06 -0.02 -0.12 0.09 -0.13 -0.01 11 1 0.27 0.01 -0.37 0.06 0.02 -0.12 0.09 -0.13 0.01 4 5 6 A' A" A' Frequencies -- 465.5754 520.7825 612.8355 Red. masses -- 4.4417 1.6035 4.0819 Frc consts -- 0.5673 0.2562 0.9032 IR Inten -- 20.6992 20.1528 20.6110 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.00 0.00 0.00 0.03 -0.21 0.16 0.00 2 6 0.11 0.26 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.00 3 1 -0.04 0.19 0.00 0.00 0.00 0.01 0.34 0.14 0.00 4 1 0.11 0.37 -0.01 -0.10 -0.01 -0.09 -0.06 -0.31 0.01 5 1 0.11 0.37 0.01 0.10 0.01 -0.09 -0.06 -0.31 -0.01 6 6 -0.15 -0.04 0.00 0.00 0.00 0.22 0.02 0.14 0.00 7 8 0.07 -0.31 0.00 0.00 0.00 -0.02 0.22 0.09 0.00 8 1 0.47 -0.09 0.00 0.00 0.00 -0.67 0.53 0.25 0.00 9 8 -0.16 -0.06 0.00 0.00 0.00 -0.06 -0.06 -0.27 0.00 10 1 0.09 0.28 -0.01 -0.35 0.22 -0.26 -0.19 0.10 0.02 11 1 0.09 0.28 0.01 0.35 -0.22 -0.26 -0.19 0.10 -0.02 7 8 9 A" A" A' Frequencies -- 676.8357 819.9031 820.6637 Red. masses -- 1.3027 1.4080 2.9130 Frc consts -- 0.3516 0.5577 1.1559 IR Inten -- 98.0167 19.6810 10.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.09 0.20 -0.14 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.12 0.00 3 1 0.00 0.00 0.03 0.00 0.00 -0.22 -0.50 -0.36 0.00 4 1 0.08 0.06 0.05 -0.33 -0.29 -0.18 -0.02 0.20 -0.03 5 1 -0.08 -0.06 0.05 0.33 0.29 -0.18 -0.02 0.20 0.03 6 6 0.00 0.00 -0.09 0.00 0.00 -0.15 -0.11 0.11 0.00 7 8 0.00 0.00 0.09 0.00 0.00 0.04 0.11 0.10 0.00 8 1 0.00 0.00 -0.91 0.00 0.00 -0.09 0.47 0.29 0.00 9 8 0.00 0.00 0.05 0.00 0.00 0.04 -0.18 0.01 0.00 10 1 0.21 -0.08 0.12 -0.37 -0.24 -0.18 0.18 -0.10 -0.02 11 1 -0.21 0.08 0.12 0.37 0.24 -0.18 0.18 -0.10 0.02 10 11 12 A' A' A" Frequencies -- 1018.9043 1095.4749 1122.3392 Red. masses -- 1.7144 2.3104 1.6933 Frc consts -- 1.0486 1.6336 1.2567 IR Inten -- 1.2532 57.9688 0.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.22 0.09 0.00 0.00 0.00 0.17 2 6 -0.06 -0.16 0.00 -0.19 -0.01 0.00 0.00 0.00 -0.11 3 1 -0.44 -0.34 0.00 0.35 0.24 0.00 0.00 0.00 0.23 4 1 -0.10 0.11 -0.04 -0.15 -0.48 0.06 0.33 0.26 0.12 5 1 -0.10 0.11 0.04 -0.15 -0.48 -0.06 -0.33 -0.26 0.12 6 6 0.03 -0.02 0.00 0.03 0.09 0.00 0.00 0.00 -0.15 7 8 -0.01 -0.03 0.00 -0.09 -0.08 0.00 0.00 0.00 0.02 8 1 -0.10 -0.08 0.00 0.28 0.12 0.00 0.00 0.00 0.00 9 8 0.06 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.03 10 1 0.10 0.52 0.02 0.18 -0.13 -0.01 -0.28 0.41 -0.09 11 1 0.10 0.52 -0.02 0.18 -0.13 0.01 0.28 -0.41 -0.09 13 14 15 A' A" A' Frequencies -- 1184.5737 1294.9881 1326.7714 Red. masses -- 2.5350 1.1758 1.5034 Frc consts -- 2.0958 1.1617 1.5592 IR Inten -- 245.3711 0.0398 2.3518 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.00 0.04 -0.02 -0.10 0.00 2 6 -0.10 0.04 0.00 0.00 0.00 -0.10 -0.03 0.03 0.00 3 1 0.26 0.21 0.00 0.00 0.00 0.17 0.14 0.12 0.00 4 1 -0.05 -0.25 0.06 0.24 0.15 0.06 0.04 -0.04 0.05 5 1 -0.05 -0.25 -0.06 -0.24 -0.15 0.06 0.04 -0.04 -0.05 6 6 -0.08 -0.21 0.00 0.00 0.00 0.06 -0.05 -0.13 0.00 7 8 0.17 0.10 0.00 0.00 0.00 -0.01 -0.05 0.05 0.00 8 1 -0.62 -0.32 0.00 0.00 0.00 0.00 0.65 0.41 0.00 9 8 -0.09 0.03 0.00 0.00 0.00 -0.01 0.07 0.01 0.00 10 1 0.10 0.25 -0.02 -0.17 -0.61 -0.02 0.02 0.40 -0.02 11 1 0.10 0.25 0.02 0.17 0.61 -0.02 0.02 0.40 0.02 16 17 18 A' A' A' Frequencies -- 1426.5547 1447.2741 1491.7757 Red. masses -- 2.0678 1.2942 1.0816 Frc consts -- 2.4793 1.5972 1.4182 IR Inten -- 47.6359 2.8354 11.9742 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.00 0.01 0.06 0.00 0.08 -0.01 0.00 2 6 0.06 -0.01 0.00 -0.08 -0.12 0.00 -0.01 -0.01 0.00 3 1 -0.26 -0.17 0.00 0.52 0.20 0.00 -0.01 -0.01 0.00 4 1 -0.19 -0.07 -0.16 0.21 0.49 0.15 0.09 0.01 0.07 5 1 -0.19 -0.07 0.16 0.21 0.49 -0.15 0.09 0.01 -0.07 6 6 -0.07 -0.21 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 7 8 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.33 0.22 0.00 0.05 0.03 0.00 -0.03 -0.02 0.00 9 8 0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 10 1 -0.14 -0.49 -0.05 0.03 -0.14 0.03 -0.53 0.07 -0.44 11 1 -0.14 -0.49 0.05 0.03 -0.14 -0.03 -0.53 0.07 0.44 19 20 21 A" A' A' Frequencies -- 1525.4913 1530.7990 1849.6574 Red. masses -- 1.0386 1.0565 9.4984 Frc consts -- 1.4240 1.4586 19.1462 IR Inten -- 5.6435 9.6463 251.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.03 0.00 -0.04 0.03 0.00 2 6 0.00 0.00 -0.05 0.04 -0.03 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.71 0.35 0.14 0.00 -0.10 -0.06 0.00 4 1 0.05 -0.49 0.05 -0.48 0.17 -0.38 0.02 -0.05 0.00 5 1 -0.05 0.49 0.05 -0.48 0.17 0.38 0.02 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.67 -0.21 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.41 0.24 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.43 0.11 0.00 10 1 0.03 0.04 0.00 -0.05 0.08 -0.06 -0.09 0.13 -0.06 11 1 -0.03 -0.04 0.00 -0.05 0.08 0.06 -0.09 0.13 0.06 22 23 24 A' A' A" Frequencies -- 3054.0212 3067.9339 3083.3040 Red. masses -- 1.0616 1.0356 1.1008 Frc consts -- 5.8336 5.7429 6.1659 IR Inten -- 12.9034 19.6161 5.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.09 2 6 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.02 3 1 0.03 -0.06 0.00 -0.29 0.57 0.00 0.00 0.00 -0.01 4 1 0.01 0.00 -0.02 0.31 -0.05 -0.44 -0.07 0.01 0.10 5 1 0.01 0.00 0.02 0.31 -0.05 0.44 0.07 -0.01 0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 10 1 -0.41 0.05 0.57 -0.01 0.00 0.01 0.42 -0.06 -0.55 11 1 -0.41 0.05 -0.57 -0.01 0.00 -0.01 -0.42 0.06 -0.55 25 26 27 A' A" A' Frequencies -- 3136.7446 3143.1290 3687.8831 Red. masses -- 1.1029 1.1031 1.0640 Frc consts -- 6.3936 6.4206 8.5261 IR Inten -- 23.8362 23.4930 41.1940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 6 0.07 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.00 3 1 -0.33 0.69 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 1 -0.25 0.02 0.37 0.41 -0.05 -0.55 0.00 0.00 0.00 5 1 -0.25 0.02 -0.37 -0.41 0.05 -0.55 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.89 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.00 0.04 0.08 -0.01 -0.10 0.00 0.00 0.00 11 1 -0.03 0.00 -0.04 -0.08 0.01 -0.10 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 178.671862 475.656633 632.159730 X 0.186572 0.982441 0.000000 Y 0.982441 -0.186572 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48476 0.18209 0.13701 Rotational constants (GHZ): 10.10087 3.79421 2.85488 Zero-point vibrational energy 238700.3 (Joules/Mol) 57.05075 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.52 306.38 363.33 669.86 749.29 (Kelvin) 881.73 973.81 1179.66 1180.75 1465.97 1576.14 1614.79 1704.34 1863.20 1908.93 2052.49 2082.30 2146.33 2194.84 2202.48 2661.24 4394.05 4414.07 4436.18 4513.07 4522.26 5306.03 Zero-point correction= 0.090916 (Hartree/Particle) Thermal correction to Energy= 0.096663 Thermal correction to Enthalpy= 0.097607 Thermal correction to Gibbs Free Energy= 0.061363 Sum of electronic and zero-point Energies= -268.305710 Sum of electronic and thermal Energies= -268.299963 Sum of electronic and thermal Enthalpies= -268.299019 Sum of electronic and thermal Free Energies= -268.335263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.657 18.993 76.282 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.488 Vibrational 58.880 13.031 11.971 Vibration 1 0.594 1.982 5.366 Vibration 2 0.644 1.821 2.018 Vibration 3 0.664 1.759 1.713 Vibration 4 0.823 1.326 0.750 Vibration 5 0.876 1.204 0.608 Vibration 6 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.595432D-28 -28.225168 -64.990851 Total V=0 0.391989D+14 13.593274 31.299671 Vib (Bot) 0.286596D-40 -40.542729 -93.353084 Vib (Bot) 1 0.546129D+01 0.737295 1.697686 Vib (Bot) 2 0.931604D+00 -0.030769 -0.070848 Vib (Bot) 3 0.771934D+00 -0.112420 -0.258856 Vib (Bot) 4 0.363639D+00 -0.439329 -1.011593 Vib (Bot) 5 0.309722D+00 -0.509027 -1.172079 Vib (Bot) 6 0.240432D+00 -0.619008 -1.425318 Vib (V=0) 0.188675D+02 1.275713 2.937438 Vib (V=0) 1 0.598413D+01 0.777001 1.789112 Vib (V=0) 2 0.155730D+01 0.192373 0.442954 Vib (V=0) 3 0.141972D+01 0.152202 0.350459 Vib (V=0) 4 0.111825D+01 0.048539 0.111765 Vib (V=0) 5 0.108816D+01 0.036691 0.084485 Vib (V=0) 6 0.105480D+01 0.023172 0.053355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.829726D+05 4.918935 11.326266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027820 0.000000000 -0.000029983 2 6 0.000012588 0.000000000 -0.000002157 3 1 0.000001870 0.000000000 0.000025176 4 1 0.000007869 -0.000002508 0.000013333 5 1 0.000007869 0.000002508 0.000013333 6 6 0.000012796 0.000000000 -0.000049698 7 8 -0.000014114 0.000000000 0.000049626 8 1 -0.000037771 0.000000000 -0.000027781 9 8 -0.000019567 0.000000000 -0.000002549 10 1 0.000000320 0.000003275 0.000005350 11 1 0.000000320 -0.000003275 0.000005350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049698 RMS 0.000018197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060973 RMS 0.000019514 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 --- 0.00068 0.00199 0.02231 0.03497 0.04297 Eigenvalues --- 0.04659 0.04677 0.05004 0.07898 0.11148 Eigenvalues --- 0.12815 0.14930 0.15524 0.16634 0.19157 Eigenvalues --- 0.22124 0.25256 0.31076 0.33125 0.33694 Eigenvalues --- 0.34086 0.34270 0.34940 0.35125 0.40542 Eigenvalues --- 0.49604 0.89200 Angle between quadratic step and forces= 27.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013416 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.68D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88542 0.00005 0.00000 0.00015 0.00015 2.88556 R2 2.86027 0.00006 0.00000 0.00019 0.00019 2.86046 R3 2.07454 0.00000 0.00000 -0.00002 -0.00002 2.07452 R4 2.07454 0.00000 0.00000 -0.00002 -0.00002 2.07452 R5 2.06872 0.00001 0.00000 0.00003 0.00003 2.06874 R6 2.06737 0.00000 0.00000 0.00001 0.00001 2.06738 R7 2.06737 0.00000 0.00000 0.00001 0.00001 2.06738 R8 2.56747 -0.00002 0.00000 -0.00009 -0.00009 2.56738 R9 2.28833 0.00001 0.00000 0.00003 0.00003 2.28835 R10 1.84372 0.00004 0.00000 0.00007 0.00007 1.84379 A1 1.97011 0.00001 0.00000 0.00000 0.00000 1.97011 A2 1.94679 -0.00001 0.00000 -0.00006 -0.00006 1.94673 A3 1.94679 -0.00001 0.00000 -0.00006 -0.00006 1.94673 A4 1.87716 0.00000 0.00000 0.00005 0.00005 1.87721 A5 1.87716 0.00000 0.00000 0.00005 0.00005 1.87721 A6 1.83911 0.00000 0.00000 0.00004 0.00004 1.83915 A7 1.92693 0.00003 0.00000 0.00019 0.00019 1.92712 A8 1.93752 0.00001 0.00000 0.00008 0.00008 1.93760 A9 1.93752 0.00001 0.00000 0.00008 0.00008 1.93760 A10 1.89265 -0.00002 0.00000 -0.00014 -0.00014 1.89251 A11 1.89265 -0.00002 0.00000 -0.00014 -0.00014 1.89251 A12 1.87487 -0.00001 0.00000 -0.00009 -0.00009 1.87478 A13 1.94487 0.00004 0.00000 0.00013 0.00013 1.94500 A14 2.20226 0.00000 0.00000 -0.00005 -0.00005 2.20221 A15 2.13605 -0.00004 0.00000 -0.00007 -0.00007 2.13598 A16 1.84853 0.00004 0.00000 0.00018 0.00018 1.84872 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04208 0.00000 0.00000 0.00000 0.00000 -1.04208 D3 1.04208 0.00000 0.00000 0.00000 0.00000 1.04208 D4 1.02567 0.00000 0.00000 -0.00002 -0.00002 1.02566 D5 3.12518 0.00000 0.00000 -0.00001 -0.00001 3.12517 D6 -1.07384 0.00000 0.00000 -0.00002 -0.00002 -1.07386 D7 -1.02567 0.00000 0.00000 0.00002 0.00002 -1.02566 D8 1.07384 0.00000 0.00000 0.00002 0.00002 1.07386 D9 -3.12518 0.00000 0.00000 0.00001 0.00001 -3.12517 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.98663 0.00000 0.00000 -0.00005 -0.00005 -0.98668 D13 2.15496 0.00000 0.00000 -0.00005 -0.00005 2.15491 D14 0.98663 0.00000 0.00000 0.00005 0.00005 0.98668 D15 -2.15496 0.00000 0.00000 0.00005 0.00005 -2.15491 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.837470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5136 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0947 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.094 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3586 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2109 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8789 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.543 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.543 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.5535 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.5535 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.3731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4051 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0116 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0116 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4407 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4407 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4223 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4329 -DE/DX = 0.0 ! ! A14 A(1,6,9) 126.1803 -DE/DX = 0.0 ! ! A15 A(7,6,9) 122.3869 -DE/DX = 0.0 ! ! A16 A(6,7,8) 105.9132 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.707 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.707 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.7668 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.0598 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -61.5263 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -58.7668 -DE/DX = 0.0 ! ! D8 D(11,1,2,4) 61.5263 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -179.0598 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) -56.5299 -DE/DX = 0.0 ! ! D13 D(10,1,6,9) 123.4701 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) 56.5299 -DE/DX = 0.0 ! ! D15 D(11,1,6,9) -123.4701 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! 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