Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385336/Gau-533440.inp" -scrdir="/scratch/webmo-1704971/385336/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 533441. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ------------------------- C2H6O2 1,2-ethanediol aGa ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52038 B2 1.42057 B3 0.96387 B4 1.09925 B5 1.09444 B6 1.42057 B7 0.96387 B8 1.09925 B9 1.09444 A1 114.37142 A2 109.14174 A3 108.26321 A4 110.15285 A5 114.37142 A6 109.14174 A7 108.26321 A8 110.15285 D1 -180. D2 124.61441 D3 -118.49325 D4 53.54566 D5 -180. D6 178.16008 D7 -64.94759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 estimate D2E/DX2 ! ! R2 R(1,7) 1.4206 estimate D2E/DX2 ! ! R3 R(1,9) 1.0993 estimate D2E/DX2 ! ! R4 R(1,10) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.4206 estimate D2E/DX2 ! ! R6 R(2,5) 1.0993 estimate D2E/DX2 ! ! R7 R(2,6) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 0.9639 estimate D2E/DX2 ! ! R9 R(7,8) 0.9639 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.3714 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.2632 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.1529 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.2261 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.4128 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.1734 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3714 estimate D2E/DX2 ! ! A8 A(1,2,5) 108.2632 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.1529 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.2261 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.4128 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.1734 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.1417 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.1417 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 53.5457 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.1601 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -64.9476 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 178.1601 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -57.2255 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 59.6668 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -64.9476 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 59.6668 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 176.5592 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 56.9732 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -58.8533 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 56.9732 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -58.8533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 48 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 1.520382 3 8 0 1.293985 0.000000 2.106582 4 1 0 1.206129 0.000000 3.066441 5 1 0 -0.592976 0.859105 1.864869 6 1 0 -0.490141 -0.902982 1.897444 7 8 0 0.768862 -1.040792 -0.586200 8 1 0 0.716660 -0.970127 -1.546059 9 1 0 -1.043340 -0.033516 -0.344486 10 1 0 0.435063 0.930771 -0.377061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 O 2.472263 1.420573 0.000000 4 H 3.295119 1.960879 0.963871 0.000000 5 H 2.137151 1.099251 2.087368 2.327792 0.000000 6 H 2.157755 1.094436 2.010528 2.249281 1.765386 7 O 1.420573 2.472263 2.934293 3.823118 3.387026 8 H 1.960879 3.295119 3.823118 4.738763 4.086032 9 H 1.099251 2.137151 3.387026 4.086032 2.425046 10 H 1.094436 2.157755 2.787932 3.649464 2.467438 6 7 8 9 10 6 H 0.000000 7 O 2.787932 0.000000 8 H 3.649464 0.963871 0.000000 9 H 2.467438 2.087368 2.327792 0.000000 10 H 3.064642 2.010528 2.249281 1.765386 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536008 -0.539060 0.551279 2 6 0 0.536008 0.539060 0.551279 3 8 0 0.536008 1.365728 -0.603990 4 1 0 1.240865 2.018471 -0.525553 5 1 0 0.424420 1.135817 1.467675 6 1 0 1.530108 0.082327 0.582125 7 8 0 -0.536008 -1.365728 -0.603990 8 1 0 -1.240865 -2.018471 -0.525553 9 1 0 -0.424420 -1.135817 1.467675 10 1 0 -1.530108 -0.082327 0.582125 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8442038 4.9673553 4.1928311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8482237759 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.01D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.329368151 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12397 -19.12397 -10.22440 -10.22416 -1.03279 Alpha occ. eigenvalues -- -1.01850 -0.75000 -0.61705 -0.53837 -0.51458 Alpha occ. eigenvalues -- -0.45887 -0.43738 -0.41836 -0.35619 -0.33423 Alpha occ. eigenvalues -- -0.28096 -0.27669 Alpha virt. eigenvalues -- -0.00845 0.00662 0.02563 0.03930 0.05759 Alpha virt. eigenvalues -- 0.06747 0.07646 0.11824 0.15098 0.15373 Alpha virt. eigenvalues -- 0.16342 0.16514 0.17085 0.18672 0.20138 Alpha virt. eigenvalues -- 0.21632 0.23720 0.24311 0.24415 0.24793 Alpha virt. eigenvalues -- 0.25050 0.28415 0.29711 0.33450 0.36019 Alpha virt. eigenvalues -- 0.41236 0.46042 0.47951 0.48338 0.51771 Alpha virt. eigenvalues -- 0.51924 0.55088 0.60439 0.62327 0.63969 Alpha virt. eigenvalues -- 0.65761 0.66032 0.71857 0.74253 0.81719 Alpha virt. eigenvalues -- 0.87972 0.90456 0.98456 1.00104 1.00296 Alpha virt. eigenvalues -- 1.00984 1.04520 1.06750 1.09101 1.09193 Alpha virt. eigenvalues -- 1.14712 1.21248 1.25899 1.31477 1.32775 Alpha virt. eigenvalues -- 1.35592 1.37892 1.47629 1.53158 1.56494 Alpha virt. eigenvalues -- 1.56691 1.58427 1.59558 1.70235 1.70773 Alpha virt. eigenvalues -- 1.76224 1.78552 1.83244 1.99619 2.05404 Alpha virt. eigenvalues -- 2.07893 2.07914 2.11041 2.17920 2.21755 Alpha virt. eigenvalues -- 2.21948 2.23131 2.28790 2.32766 2.40733 Alpha virt. eigenvalues -- 2.41434 2.53778 2.54449 2.60967 2.62838 Alpha virt. eigenvalues -- 2.70894 2.71890 2.72983 2.81838 2.96720 Alpha virt. eigenvalues -- 2.96956 3.14913 3.26587 3.27640 3.35107 Alpha virt. eigenvalues -- 3.38135 3.43005 3.45252 3.48633 3.52402 Alpha virt. eigenvalues -- 3.53292 3.58506 3.85346 3.91526 4.20038 Alpha virt. eigenvalues -- 4.21009 4.43583 5.00399 5.02202 5.38208 Alpha virt. eigenvalues -- 5.38295 5.77388 5.80300 6.87686 6.88767 Alpha virt. eigenvalues -- 6.97235 6.98369 7.03597 7.04322 7.15624 Alpha virt. eigenvalues -- 7.16071 7.30724 7.34320 23.88404 23.97708 Alpha virt. eigenvalues -- 49.93713 49.94438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936759 0.179350 -0.092020 0.020298 -0.059283 -0.059423 2 C 0.179350 4.936759 0.251969 -0.019995 0.434955 0.442793 3 O -0.092020 0.251969 8.122102 0.245324 -0.049276 -0.055668 4 H 0.020298 -0.019995 0.245324 0.505979 -0.005320 -0.009338 5 H -0.059283 0.434955 -0.049276 -0.005320 0.641893 -0.059864 6 H -0.059423 0.442793 -0.055668 -0.009338 -0.059864 0.637813 7 O 0.251969 -0.092020 0.003702 -0.002246 0.007470 -0.000393 8 H -0.019995 0.020298 -0.002246 0.000014 -0.000965 0.000307 9 H 0.434955 -0.059283 0.007470 -0.000965 -0.001007 -0.007994 10 H 0.442793 -0.059423 -0.000393 0.000307 -0.007994 0.010731 7 8 9 10 1 C 0.251969 -0.019995 0.434955 0.442793 2 C -0.092020 0.020298 -0.059283 -0.059423 3 O 0.003702 -0.002246 0.007470 -0.000393 4 H -0.002246 0.000014 -0.000965 0.000307 5 H 0.007470 -0.000965 -0.001007 -0.007994 6 H -0.000393 0.000307 -0.007994 0.010731 7 O 8.122102 0.245324 -0.049276 -0.055668 8 H 0.245324 0.505979 -0.005320 -0.009338 9 H -0.049276 -0.005320 0.641893 -0.059864 10 H -0.055668 -0.009338 -0.059864 0.637813 Mulliken charges: 1 1 C -0.035403 2 C -0.035403 3 O -0.430964 4 H 0.265943 5 H 0.099389 6 H 0.101035 7 O -0.430964 8 H 0.265943 9 H 0.099389 10 H 0.101035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165021 2 C 0.165021 3 O -0.165021 7 O -0.165021 Electronic spatial extent (au): = 320.7839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5566 Tot= 2.5566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0801 YY= -21.5323 ZZ= -27.3571 XY= 6.0662 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2431 YY= 1.7909 ZZ= -4.0340 XY= 6.0662 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.2428 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0530 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.1243 XYZ= -2.3867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.0801 YYYY= -171.3700 ZZZZ= -97.1272 XXXY= -30.5842 XXXZ= -0.0000 YYYX= -9.2637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.2356 XXZZ= -32.5492 YYZZ= -48.8532 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -13.3845 N-N= 1.308482237759D+02 E-N=-8.027428430494D+02 KE= 2.294662848641D+02 Symmetry A KE= 1.159226257272D+02 Symmetry B KE= 1.135436591370D+02 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 0.009882148 0.013570001 -0.008539148 2 6 -0.005042974 -0.016011565 0.008539148 3 8 0.009098302 0.009011777 -0.007674416 4 1 -0.001459787 -0.000295125 -0.002826531 5 1 0.000815112 0.000980903 -0.004004878 6 1 -0.007492433 -0.001776070 -0.005231072 7 8 -0.001842402 -0.012672679 0.007674416 8 1 -0.000630001 0.001349509 0.002826531 9 1 -0.000304646 -0.001238454 0.004004878 10 1 -0.003023321 0.007081702 0.005231072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011565 RMS 0.006792814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017605918 RMS 0.006329353 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00496 0.01420 0.01420 0.04690 0.04690 Eigenvalues --- 0.05918 0.05918 0.11854 0.11854 0.14106 Eigenvalues --- 0.14106 0.16000 0.16000 0.22056 0.22056 Eigenvalues --- 0.30330 0.33765 0.33765 0.34305 0.34305 Eigenvalues --- 0.42374 0.42374 0.54649 0.54649 RFO step: Lambda=-9.96647076D-03 EMin= 4.96328045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07920031 RMS(Int)= 0.00410642 Iteration 2 RMS(Cart)= 0.00532589 RMS(Int)= 0.00161751 Iteration 3 RMS(Cart)= 0.00002257 RMS(Int)= 0.00161742 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161742 ClnCor: largest displacement from symmetrization is 8.16D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 -0.01120 0.00000 -0.03574 -0.03574 2.83736 R2 2.68449 0.00262 0.00000 0.00605 0.00605 2.69054 R3 2.07728 -0.00093 0.00000 -0.00267 -0.00267 2.07461 R4 2.06818 0.00302 0.00000 0.00855 0.00855 2.07674 R5 2.68449 0.00262 0.00000 0.00605 0.00605 2.69054 R6 2.07728 -0.00093 0.00000 -0.00267 -0.00267 2.07461 R7 2.06818 0.00302 0.00000 0.00855 0.00855 2.07674 R8 1.82145 -0.00268 0.00000 -0.00482 -0.00482 1.81663 R9 1.82145 -0.00268 0.00000 -0.00482 -0.00482 1.81663 A1 1.99616 -0.01761 0.00000 -0.07934 -0.08052 1.91564 A2 1.88955 0.00081 0.00000 -0.03223 -0.03460 1.85495 A3 1.92253 -0.00188 0.00000 -0.00828 -0.00661 1.91592 A4 1.94126 0.00529 0.00000 -0.00235 -0.00718 1.93408 A5 1.83980 0.01420 0.00000 0.11357 0.11376 1.95356 A6 1.87053 0.00033 0.00000 0.01742 0.01639 1.88692 A7 1.99616 -0.01761 0.00000 -0.07934 -0.08052 1.91564 A8 1.88955 0.00081 0.00000 -0.03223 -0.03460 1.85495 A9 1.92253 -0.00188 0.00000 -0.00828 -0.00661 1.91592 A10 1.94126 0.00529 0.00000 -0.00235 -0.00718 1.93408 A11 1.83980 0.01420 0.00000 0.11357 0.11376 1.95356 A12 1.87053 0.00033 0.00000 0.01742 0.01639 1.88692 A13 1.90488 -0.00312 0.00000 -0.01834 -0.01834 1.88654 A14 1.90488 -0.00312 0.00000 -0.01834 -0.01834 1.88654 D1 0.93455 0.00767 0.00000 0.17265 0.17047 1.10502 D2 3.10948 0.00266 0.00000 0.08786 0.08792 -3.08579 D3 -1.13355 0.00248 0.00000 0.08553 0.08439 -1.04916 D4 3.10948 0.00266 0.00000 0.08786 0.08792 -3.08579 D5 -0.99877 -0.00235 0.00000 0.00308 0.00536 -0.99341 D6 1.04138 -0.00254 0.00000 0.00075 0.00184 1.04322 D7 -1.13355 0.00248 0.00000 0.08553 0.08439 -1.04916 D8 1.04138 -0.00254 0.00000 0.00075 0.00184 1.04322 D9 3.08154 -0.00272 0.00000 -0.00158 -0.00169 3.07985 D10 3.14159 -0.00153 0.00000 -0.03512 -0.03342 3.10817 D11 0.99437 0.00653 0.00000 0.06987 0.07038 1.06475 D12 -1.02718 -0.00449 0.00000 -0.01370 -0.01590 -1.04309 D13 3.14159 -0.00153 0.00000 -0.03512 -0.03342 3.10817 D14 0.99437 0.00653 0.00000 0.06987 0.07038 1.06475 D15 -1.02718 -0.00449 0.00000 -0.01370 -0.01590 -1.04309 Item Value Threshold Converged? Maximum Force 0.017606 0.000450 NO RMS Force 0.006329 0.000300 NO Maximum Displacement 0.144621 0.001800 NO RMS Displacement 0.079056 0.001200 NO Predicted change in Energy=-5.459841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019919 0.038694 0.010720 2 6 0 -0.019287 -0.039013 1.509662 3 8 0 1.302703 0.049097 2.030924 4 1 0 1.247320 0.027428 2.990404 5 1 0 -0.628648 0.809977 1.846030 6 1 0 -0.522332 -0.965179 1.820914 7 8 0 0.734552 -1.076976 -0.510541 8 1 0 0.719074 -1.019555 -1.470021 9 1 0 -1.025021 0.024367 -0.325647 10 1 0 0.465963 0.993620 -0.300531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501467 0.000000 3 O 2.393087 1.423775 0.000000 4 H 3.222601 1.949693 0.961321 0.000000 5 H 2.093771 1.097838 2.084044 2.332645 0.000000 6 H 2.139766 1.098961 2.098479 2.341932 1.778515 7 O 1.423775 2.393087 2.837231 3.706650 3.312452 8 H 1.949693 3.222601 3.706650 4.612007 4.019918 9 H 1.097838 2.093771 3.312452 4.019918 2.343177 10 H 1.098961 2.139766 2.651026 3.517712 2.416531 6 7 8 9 10 6 H 0.000000 7 O 2.651026 0.000000 8 H 3.517712 0.961321 0.000000 9 H 2.416531 2.084044 2.332645 0.000000 10 H 3.051909 2.098479 2.341932 1.778515 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250951 -0.707548 0.545128 2 6 0 0.250951 0.707548 0.545128 3 8 0 -0.250951 1.396243 -0.595455 4 1 0 0.059353 2.305240 -0.555770 5 1 0 -0.119455 1.165483 1.471596 6 1 0 1.349438 0.712429 0.577050 7 8 0 0.250951 -1.396243 -0.595455 8 1 0 -0.059353 -2.305240 -0.555770 9 1 0 0.119455 -1.165483 1.471596 10 1 0 -1.349438 -0.712429 0.577050 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3458464 5.2597761 4.4664218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2796981387 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 8.34D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.966386 -0.000000 -0.000000 -0.257096 Ang= -29.80 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.333904361 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0036 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 -0.001996781 -0.001233520 -0.002404203 2 6 -0.000194293 0.002339007 0.002404203 3 8 -0.002294957 0.000276641 0.000095665 4 1 0.001303015 -0.000400162 0.001227537 5 1 -0.000713951 -0.000138762 0.002151209 6 1 0.002941269 -0.000013299 -0.000272768 7 8 -0.001586133 0.001681529 -0.000095665 8 1 0.001096091 -0.000810286 -0.001227537 9 1 -0.000312606 0.000656703 -0.002151209 10 1 0.001758346 -0.002357851 0.000272768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941269 RMS 0.001503076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005462430 RMS 0.001513136 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.54D-03 DEPred=-5.46D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0202D+00 Trust test= 8.31D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.01417 0.01420 0.05213 0.05695 Eigenvalues --- 0.06160 0.06246 0.11102 0.12174 0.13385 Eigenvalues --- 0.13749 0.16000 0.16340 0.21419 0.22041 Eigenvalues --- 0.31698 0.33765 0.33826 0.34305 0.34641 Eigenvalues --- 0.42374 0.42410 0.54649 0.54783 RFO step: Lambda=-1.11157951D-03 EMin= 4.89311196D-03 Quartic linear search produced a step of -0.08811. Iteration 1 RMS(Cart)= 0.05237117 RMS(Int)= 0.00167278 Iteration 2 RMS(Cart)= 0.00158218 RMS(Int)= 0.00015097 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00015097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015097 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83736 0.00546 0.00315 0.01114 0.01429 2.85166 R2 2.69054 -0.00044 -0.00053 -0.00009 -0.00062 2.68992 R3 2.07461 0.00095 0.00024 0.00216 0.00239 2.07700 R4 2.07674 -0.00141 -0.00075 -0.00250 -0.00325 2.07348 R5 2.69054 -0.00044 -0.00053 -0.00009 -0.00062 2.68992 R6 2.07461 0.00095 0.00024 0.00216 0.00239 2.07700 R7 2.07674 -0.00141 -0.00075 -0.00250 -0.00325 2.07348 R8 1.81663 0.00116 0.00042 0.00124 0.00166 1.81829 R9 1.81663 0.00116 0.00042 0.00124 0.00166 1.81829 A1 1.91564 0.00035 0.00709 -0.01142 -0.00428 1.91136 A2 1.85495 0.00253 0.00305 0.01841 0.02167 1.87662 A3 1.91592 -0.00060 0.00058 -0.00818 -0.00783 1.90810 A4 1.93408 -0.00108 0.00063 -0.00375 -0.00271 1.93137 A5 1.95356 -0.00099 -0.01002 0.00040 -0.00974 1.94382 A6 1.88692 -0.00005 -0.00144 0.00560 0.00425 1.89117 A7 1.91564 0.00035 0.00709 -0.01142 -0.00428 1.91136 A8 1.85495 0.00253 0.00305 0.01841 0.02167 1.87662 A9 1.91592 -0.00060 0.00058 -0.00818 -0.00783 1.90810 A10 1.93408 -0.00108 0.00063 -0.00375 -0.00271 1.93137 A11 1.95356 -0.00099 -0.01002 0.00040 -0.00974 1.94382 A12 1.88692 -0.00005 -0.00144 0.00560 0.00425 1.89117 A13 1.88654 0.00244 0.00162 0.01102 0.01264 1.89918 A14 1.88654 0.00244 0.00162 0.01102 0.01264 1.89918 D1 1.10502 -0.00051 -0.01502 0.11223 0.09743 1.20245 D2 -3.08579 -0.00013 -0.00775 0.11227 0.10454 -2.98125 D3 -1.04916 0.00090 -0.00744 0.12482 0.11748 -0.93168 D4 -3.08579 -0.00013 -0.00775 0.11227 0.10454 -2.98125 D5 -0.99341 0.00025 -0.00047 0.11231 0.11165 -0.88176 D6 1.04322 0.00129 -0.00016 0.12486 0.12459 1.16781 D7 -1.04916 0.00090 -0.00744 0.12482 0.11748 -0.93168 D8 1.04322 0.00129 -0.00016 0.12486 0.12459 1.16781 D9 3.07985 0.00232 0.00015 0.13741 0.13753 -3.06581 D10 3.10817 0.00156 0.00294 0.02807 0.03082 3.13899 D11 1.06475 -0.00112 -0.00620 0.01472 0.00849 1.07324 D12 -1.04309 0.00037 0.00140 0.00991 0.01153 -1.03155 D13 3.10817 0.00156 0.00294 0.02807 0.03082 3.13899 D14 1.06475 -0.00112 -0.00620 0.01472 0.00849 1.07324 D15 -1.04309 0.00037 0.00140 0.00991 0.01153 -1.03155 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.127804 0.001800 NO RMS Displacement 0.052404 0.001200 NO Predicted change in Energy=-6.587484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020523 0.044368 0.007259 2 6 0 -0.023492 -0.042870 1.513123 3 8 0 1.291596 0.107403 2.036727 4 1 0 1.251604 0.052574 2.996530 5 1 0 -0.678363 0.763453 1.872307 6 1 0 -0.464159 -1.003345 1.808485 7 8 0 0.681055 -1.102687 -0.516345 8 1 0 0.701393 -1.037942 -1.476148 9 1 0 -1.017140 0.091998 -0.351925 10 1 0 0.531226 0.969507 -0.288102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509031 0.000000 3 O 2.395483 1.423447 0.000000 4 H 3.232858 1.958438 0.962200 0.000000 5 H 2.117529 1.099103 2.082829 2.343928 0.000000 6 H 2.139400 1.097241 2.090103 2.338859 1.780880 7 O 1.423447 2.395483 2.890545 3.741717 3.322071 8 H 1.958438 3.232858 3.741717 4.636465 4.044862 9 H 1.099103 2.117529 3.322071 4.044862 2.347942 10 H 1.097241 2.139400 2.593495 3.485473 2.484539 6 7 8 9 10 6 H 0.000000 7 O 2.593495 0.000000 8 H 3.485473 0.962200 0.000000 9 H 2.484539 2.082829 2.343928 0.000000 10 H 3.046081 2.090103 2.338859 1.780880 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639401 -0.400575 0.531653 2 6 0 0.639401 0.400575 0.531653 3 8 0 0.639401 1.296140 -0.574766 4 1 0 1.457219 1.802974 -0.563759 5 1 0 0.682378 0.955285 1.479534 6 1 0 1.496431 -0.283456 0.492431 7 8 0 -0.639401 -1.296140 -0.574766 8 1 0 -1.457219 -1.802974 -0.563759 9 1 0 -0.682378 -0.955285 1.479534 10 1 0 -1.496431 0.283456 0.492431 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7113162 5.1167295 4.4306467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9696059777 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 8.81D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.947565 0.000000 -0.000000 0.319563 Ang= 37.27 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.334727271 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0037 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 -0.001625262 -0.000257287 -0.000311034 2 6 -0.000758757 0.001460123 0.000311034 3 8 -0.000119990 0.000597572 -0.000041576 4 1 0.000254166 -0.000538084 0.000030644 5 1 -0.000003156 -0.000572858 0.000252142 6 1 0.001051063 -0.000107722 -0.000247858 7 8 -0.000551941 -0.000258554 0.000041576 8 1 0.000583819 0.000115286 -0.000030644 9 1 0.000458892 0.000342921 -0.000252142 10 1 0.000711167 -0.000781396 0.000247858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625262 RMS 0.000583223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966049 RMS 0.000423452 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.23D-04 DEPred=-6.59D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 8.4853D-01 1.0631D+00 Trust test= 1.25D+00 RLast= 3.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.01386 0.01420 0.05268 0.05423 Eigenvalues --- 0.06016 0.06173 0.11123 0.12125 0.12936 Eigenvalues --- 0.13729 0.16000 0.16329 0.21393 0.22042 Eigenvalues --- 0.32143 0.33765 0.34113 0.34305 0.34863 Eigenvalues --- 0.42374 0.42458 0.54649 0.54860 RFO step: Lambda=-1.88570616D-04 EMin= 3.55040487D-03 Quartic linear search produced a step of 0.74773. Iteration 1 RMS(Cart)= 0.05166360 RMS(Int)= 0.00192465 Iteration 2 RMS(Cart)= 0.00170754 RMS(Int)= 0.00008564 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00008561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008561 ClnCor: largest displacement from symmetrization is 5.41D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85166 0.00024 0.01069 -0.00955 0.00114 2.85280 R2 2.68992 0.00013 -0.00046 0.00124 0.00078 2.69070 R3 2.07700 -0.00034 0.00179 -0.00347 -0.00168 2.07532 R4 2.07348 -0.00039 -0.00243 0.00044 -0.00199 2.07149 R5 2.68992 0.00013 -0.00046 0.00124 0.00078 2.69070 R6 2.07700 -0.00034 0.00179 -0.00347 -0.00168 2.07532 R7 2.07348 -0.00039 -0.00243 0.00044 -0.00199 2.07149 R8 1.81829 0.00005 0.00124 -0.00114 0.00010 1.81839 R9 1.81829 0.00005 0.00124 -0.00114 0.00010 1.81839 A1 1.91136 -0.00053 -0.00320 -0.00708 -0.01041 1.90096 A2 1.87662 0.00092 0.01620 0.00096 0.01719 1.89382 A3 1.90810 -0.00035 -0.00585 -0.00464 -0.01065 1.89745 A4 1.93137 -0.00002 -0.00203 0.00533 0.00332 1.93469 A5 1.94382 -0.00004 -0.00728 0.00217 -0.00535 1.93847 A6 1.89117 0.00005 0.00318 0.00321 0.00643 1.89759 A7 1.91136 -0.00053 -0.00320 -0.00708 -0.01041 1.90096 A8 1.87662 0.00092 0.01620 0.00096 0.01719 1.89382 A9 1.90810 -0.00035 -0.00585 -0.00464 -0.01065 1.89745 A10 1.93137 -0.00002 -0.00203 0.00533 0.00332 1.93469 A11 1.94382 -0.00004 -0.00728 0.00217 -0.00535 1.93847 A12 1.89117 0.00005 0.00318 0.00321 0.00643 1.89759 A13 1.89918 0.00033 0.00945 -0.00532 0.00413 1.90331 A14 1.89918 0.00033 0.00945 -0.00532 0.00413 1.90331 D1 1.20245 -0.00025 0.07285 0.02597 0.09895 1.30139 D2 -2.98125 -0.00003 0.07817 0.02892 0.10715 -2.87410 D3 -0.93168 0.00036 0.08784 0.03077 0.11861 -0.81307 D4 -2.98125 -0.00003 0.07817 0.02892 0.10715 -2.87410 D5 -0.88176 0.00020 0.08348 0.03186 0.11536 -0.76640 D6 1.16781 0.00058 0.09316 0.03372 0.12681 1.29462 D7 -0.93168 0.00036 0.08784 0.03077 0.11861 -0.81307 D8 1.16781 0.00058 0.09316 0.03372 0.12681 1.29462 D9 -3.06581 0.00097 0.10283 0.03557 0.13827 -2.92754 D10 3.13899 0.00086 0.02304 0.03302 0.05600 -3.08820 D11 1.07324 0.00007 0.00635 0.03299 0.03934 1.11258 D12 -1.03155 0.00004 0.00862 0.02387 0.03255 -0.99900 D13 3.13899 0.00086 0.02304 0.03302 0.05600 -3.08820 D14 1.07324 0.00007 0.00635 0.03299 0.03934 1.11258 D15 -1.03155 0.00004 0.00862 0.02387 0.03255 -0.99900 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.129975 0.001800 NO RMS Displacement 0.051789 0.001200 NO Predicted change in Energy=-2.319759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017643 0.050571 0.007244 2 6 0 -0.030193 -0.044239 1.513139 3 8 0 1.278631 0.170646 2.030996 4 1 0 1.259711 0.063133 2.987037 5 1 0 -0.728617 0.715726 1.888272 6 1 0 -0.406168 -1.035625 1.791389 7 8 0 0.622484 -1.129837 -0.510614 8 1 0 0.697717 -1.050736 -1.466654 9 1 0 -1.008612 0.160778 -0.367889 10 1 0 0.591647 0.942043 -0.271007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509634 0.000000 3 O 2.387484 1.423858 0.000000 4 H 3.228321 1.961569 0.962253 0.000000 5 H 2.130165 1.098212 2.084833 2.363601 0.000000 6 H 2.131341 1.096187 2.085917 2.326369 1.783421 7 O 1.423858 2.387484 2.929431 3.750039 3.314548 8 H 1.961569 3.228321 3.750039 4.625138 4.050969 9 H 1.098212 2.130165 3.314548 4.050969 2.340219 10 H 1.096187 2.131341 2.523136 3.440006 2.541024 6 7 8 9 10 6 H 0.000000 7 O 2.523136 0.000000 8 H 3.440006 0.962253 0.000000 9 H 2.541024 2.084833 2.363601 0.000000 10 H 3.026596 2.085917 2.326369 1.783421 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656963 -0.371683 0.518944 2 6 0 0.656963 0.371683 0.518944 3 8 0 0.656963 1.309118 -0.552777 4 1 0 1.511620 1.750137 -0.584315 5 1 0 0.768643 0.882238 1.484827 6 1 0 1.471413 -0.353576 0.408041 7 8 0 -0.656963 -1.309118 -0.552777 8 1 0 -1.511620 -1.750137 -0.584315 9 1 0 -0.768643 -0.882238 1.484827 10 1 0 -1.471413 0.353576 0.408041 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0232495 5.0306475 4.4344012 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9606894740 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.24D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999931 0.000000 0.000000 0.011710 Ang= 1.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335006842 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0037 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 -0.000210218 0.000313651 0.000354046 2 6 -0.000377187 -0.000017281 -0.000354046 3 8 0.000424387 0.000933497 0.000633990 4 1 0.000083591 -0.000570362 -0.000044178 5 1 0.000307248 -0.000081369 0.000076078 6 1 -0.000284896 0.000039042 0.000349162 7 8 -0.000498677 -0.000896015 -0.000633990 8 1 0.000508428 0.000271664 0.000044178 9 1 0.000248008 -0.000198781 -0.000076078 10 1 -0.000200683 0.000205953 -0.000349162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933497 RMS 0.000397245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736222 RMS 0.000305016 Search for a local minimum. Step number 4 out of a maximum of 48 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 3 4 DE= -2.80D-04 DEPred=-2.32D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.4270D+00 1.1153D+00 Trust test= 1.21D+00 RLast= 3.72D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00282 0.01315 0.01420 0.05355 0.05747 Eigenvalues --- 0.06148 0.06148 0.11072 0.12050 0.12845 Eigenvalues --- 0.13679 0.16000 0.16384 0.21749 0.22044 Eigenvalues --- 0.32205 0.33765 0.34152 0.34305 0.34868 Eigenvalues --- 0.42374 0.42625 0.54649 0.54860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.18984536D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19155 -0.19155 Iteration 1 RMS(Cart)= 0.01012152 RMS(Int)= 0.00020801 Iteration 2 RMS(Cart)= 0.00021773 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001148 ClnCor: largest displacement from symmetrization is 6.38D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85280 0.00064 0.00022 0.00241 0.00263 2.85543 R2 2.69070 0.00074 0.00015 0.00188 0.00203 2.69273 R3 2.07532 -0.00023 -0.00032 -0.00060 -0.00092 2.07440 R4 2.07149 0.00015 -0.00038 0.00056 0.00018 2.07167 R5 2.69070 0.00074 0.00015 0.00188 0.00203 2.69273 R6 2.07532 -0.00023 -0.00032 -0.00060 -0.00092 2.07440 R7 2.07149 0.00015 -0.00038 0.00056 0.00018 2.07167 R8 1.81839 0.00002 0.00002 0.00005 0.00007 1.81846 R9 1.81839 0.00002 0.00002 0.00005 0.00007 1.81846 A1 1.90096 0.00050 -0.00199 0.00295 0.00094 1.90190 A2 1.89382 0.00014 0.00329 0.00071 0.00401 1.89783 A3 1.89745 0.00001 -0.00204 0.00159 -0.00047 1.89698 A4 1.93469 -0.00039 0.00064 -0.00375 -0.00311 1.93158 A5 1.93847 -0.00013 -0.00103 0.00093 -0.00013 1.93834 A6 1.89759 -0.00012 0.00123 -0.00234 -0.00110 1.89649 A7 1.90096 0.00050 -0.00199 0.00295 0.00094 1.90190 A8 1.89382 0.00014 0.00329 0.00071 0.00401 1.89783 A9 1.89745 0.00001 -0.00204 0.00159 -0.00047 1.89698 A10 1.93469 -0.00039 0.00064 -0.00375 -0.00311 1.93158 A11 1.93847 -0.00013 -0.00103 0.00093 -0.00013 1.93834 A12 1.89759 -0.00012 0.00123 -0.00234 -0.00110 1.89649 A13 1.90331 -0.00006 0.00079 -0.00043 0.00036 1.90367 A14 1.90331 -0.00006 0.00079 -0.00043 0.00036 1.90367 D1 1.30139 0.00015 0.01895 -0.00112 0.01786 1.31925 D2 -2.87410 0.00005 0.02053 -0.00348 0.01705 -2.85704 D3 -0.81307 -0.00000 0.02272 -0.00499 0.01773 -0.79534 D4 -2.87410 0.00005 0.02053 -0.00348 0.01705 -2.85704 D5 -0.76640 -0.00004 0.02210 -0.00585 0.01625 -0.75015 D6 1.29462 -0.00010 0.02429 -0.00735 0.01693 1.31155 D7 -0.81307 -0.00000 0.02272 -0.00499 0.01773 -0.79534 D8 1.29462 -0.00010 0.02429 -0.00735 0.01693 1.31155 D9 -2.92754 -0.00016 0.02649 -0.00886 0.01761 -2.90994 D10 -3.08820 0.00033 0.01073 0.02232 0.03304 -3.05516 D11 1.11258 0.00008 0.00754 0.02186 0.02940 1.14197 D12 -0.99900 0.00058 0.00624 0.02673 0.03297 -0.96603 D13 -3.08820 0.00033 0.01073 0.02232 0.03304 -3.05516 D14 1.11258 0.00008 0.00754 0.02186 0.02940 1.14197 D15 -0.99900 0.00058 0.00624 0.02673 0.03297 -0.96603 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.029808 0.001800 NO RMS Displacement 0.010142 0.001200 NO Predicted change in Energy=-3.625993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014527 0.050071 0.006418 2 6 0 -0.031642 -0.041436 1.513964 3 8 0 1.276036 0.186420 2.032133 4 1 0 1.264559 0.051939 2.984909 5 1 0 -0.734847 0.712146 1.891613 6 1 0 -0.398806 -1.035590 1.794464 7 8 0 0.608254 -1.137122 -0.511750 8 1 0 0.709602 -1.047985 -1.464527 9 1 0 -1.009434 0.167915 -0.371230 10 1 0 0.595993 0.936101 -0.274081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511026 0.000000 3 O 2.390296 1.424934 0.000000 4 H 3.230169 1.962787 0.962289 0.000000 5 H 2.133978 1.097726 2.083215 2.372508 0.000000 6 H 2.132278 1.096281 2.086837 2.316606 1.782398 7 O 1.424934 2.390296 2.944322 3.751164 3.316605 8 H 1.962787 3.230169 3.751164 4.616848 4.055634 9 H 1.097726 2.133978 3.316605 4.055634 2.343511 10 H 1.096281 2.132278 2.518552 3.442345 2.551768 6 7 8 9 10 6 H 0.000000 7 O 2.518552 0.000000 8 H 3.442345 0.962289 0.000000 9 H 2.551768 2.083215 2.372508 0.000000 10 H 3.025900 2.086837 2.316606 1.782398 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658927 -0.369616 0.516869 2 6 0 0.658927 0.369616 0.516869 3 8 0 0.658927 1.316463 -0.547986 4 1 0 1.524902 1.733060 -0.598318 5 1 0 0.780162 0.874276 1.484144 6 1 0 1.469941 -0.358179 0.396852 7 8 0 -0.658927 -1.316463 -0.547986 8 1 0 -1.524902 -1.733060 -0.598318 9 1 0 -0.780162 -0.874276 1.484144 10 1 0 -1.469941 0.358179 0.396852 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0749874 4.9962419 4.4199767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8340551995 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.52D-05 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001131 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335066258 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0037 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 0.000288641 0.000203289 0.000450892 2 6 0.000007994 -0.000352954 -0.000450892 3 8 0.000175957 0.000652765 0.000154555 4 1 0.000004490 -0.000517645 -0.000119670 5 1 0.000037508 0.000140940 -0.000214268 6 1 -0.000208822 0.000110838 0.000225202 7 8 -0.000420489 -0.000529389 -0.000154555 8 1 0.000419026 0.000303964 0.000119670 9 1 -0.000091076 -0.000113913 0.000214268 10 1 -0.000213229 0.000102104 -0.000225202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652765 RMS 0.000290400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406705 RMS 0.000164353 Search for a local minimum. Step number 5 out of a maximum of 48 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 3 4 5 DE= -5.94D-05 DEPred=-3.63D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 1.8757D+00 2.8199D-01 Trust test= 1.64D+00 RLast= 9.40D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00172 0.00651 0.01420 0.05344 0.05698 Eigenvalues --- 0.06059 0.06131 0.11092 0.12221 0.13686 Eigenvalues --- 0.14028 0.16000 0.16412 0.22041 0.22325 Eigenvalues --- 0.33765 0.34098 0.34305 0.34662 0.37223 Eigenvalues --- 0.42374 0.43971 0.54649 0.54961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.59736261D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.83417 -2.00000 0.16583 Iteration 1 RMS(Cart)= 0.03268429 RMS(Int)= 0.00214370 Iteration 2 RMS(Cart)= 0.00220418 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00001131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 ClnCor: largest displacement from symmetrization is 6.11D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85543 -0.00041 0.00463 -0.00356 0.00107 2.85650 R2 2.69273 0.00020 0.00360 0.00027 0.00387 2.69661 R3 2.07440 -0.00000 -0.00140 0.00038 -0.00103 2.07337 R4 2.07167 0.00003 0.00065 -0.00098 -0.00033 2.07135 R5 2.69273 0.00020 0.00360 0.00027 0.00387 2.69661 R6 2.07440 -0.00000 -0.00140 0.00038 -0.00103 2.07337 R7 2.07167 0.00003 0.00065 -0.00098 -0.00033 2.07135 R8 1.81846 -0.00005 0.00011 -0.00005 0.00006 1.81852 R9 1.81846 -0.00005 0.00011 -0.00005 0.00006 1.81852 A1 1.90190 0.00005 0.00345 -0.00402 -0.00056 1.90134 A2 1.89783 -0.00017 0.00451 0.00143 0.00594 1.90377 A3 1.89698 0.00012 0.00090 -0.00089 0.00003 1.89700 A4 1.93158 0.00004 -0.00625 0.00286 -0.00340 1.92818 A5 1.93834 -0.00002 0.00065 -0.00124 -0.00056 1.93778 A6 1.89649 -0.00003 -0.00309 0.00187 -0.00123 1.89526 A7 1.90190 0.00005 0.00345 -0.00402 -0.00056 1.90134 A8 1.89783 -0.00017 0.00451 0.00143 0.00594 1.90377 A9 1.89698 0.00012 0.00090 -0.00089 0.00003 1.89700 A10 1.93158 0.00004 -0.00625 0.00286 -0.00340 1.92818 A11 1.93834 -0.00002 0.00065 -0.00124 -0.00056 1.93778 A12 1.89649 -0.00003 -0.00309 0.00187 -0.00123 1.89526 A13 1.90367 -0.00021 -0.00002 -0.00101 -0.00103 1.90264 A14 1.90367 -0.00021 -0.00002 -0.00101 -0.00103 1.90264 D1 1.31925 0.00001 0.01634 0.01435 0.03067 1.34992 D2 -2.85704 -0.00000 0.01351 0.01627 0.02977 -2.82727 D3 -0.79534 -0.00006 0.01286 0.01882 0.03167 -0.76367 D4 -2.85704 -0.00000 0.01351 0.01627 0.02977 -2.82727 D5 -0.75015 -0.00002 0.01067 0.01820 0.02887 -0.72128 D6 1.31155 -0.00008 0.01002 0.02075 0.03078 1.34232 D7 -0.79534 -0.00006 0.01286 0.01882 0.03167 -0.76367 D8 1.31155 -0.00008 0.01002 0.02075 0.03078 1.34232 D9 -2.90994 -0.00014 0.00937 0.02329 0.03268 -2.87726 D10 -3.05516 0.00019 0.05131 0.06012 0.11143 -2.94373 D11 1.14197 0.00034 0.04739 0.05915 0.10656 1.24853 D12 -0.96603 0.00036 0.05508 0.05569 0.11076 -0.85526 D13 -3.05516 0.00019 0.05131 0.06012 0.11143 -2.94373 D14 1.14197 0.00034 0.04739 0.05915 0.10656 1.24853 D15 -0.96603 0.00036 0.05508 0.05569 0.11076 -0.85526 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.104686 0.001800 NO RMS Displacement 0.033183 0.001200 NO Predicted change in Energy=-8.467729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000874 0.049042 0.005686 2 6 0 -0.038927 -0.029843 1.514696 3 8 0 1.268961 0.223010 2.026336 4 1 0 1.287909 0.000315 2.962339 5 1 0 -0.750037 0.714598 1.894087 6 1 0 -0.388849 -1.027152 1.805183 7 8 0 0.574620 -1.153173 -0.505953 8 1 0 0.764999 -1.036092 -1.441957 9 1 0 -1.020431 0.178676 -0.373705 10 1 0 0.595123 0.923078 -0.284800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511595 0.000000 3 O 2.391931 1.426983 0.000000 4 H 3.225001 1.963943 0.962318 0.000000 5 H 2.138432 1.097181 2.082186 2.409271 0.000000 6 H 2.132667 1.096109 2.088097 2.281714 1.781027 7 O 1.426983 2.391931 2.964536 3.724026 3.317149 8 H 1.963943 3.225001 3.724026 4.554712 4.060719 9 H 1.097181 2.138432 3.317149 4.060719 2.345892 10 H 1.096109 2.132667 2.507090 3.446065 2.569138 6 7 8 9 10 6 H 0.000000 7 O 2.507090 0.000000 8 H 3.446065 0.962318 0.000000 9 H 2.569138 2.082186 2.409271 0.000000 10 H 3.023182 2.088097 2.281714 1.781027 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662487 -0.363786 0.515758 2 6 0 0.662487 0.363786 0.515758 3 8 0 0.662487 1.325983 -0.538024 4 1 0 1.556379 1.662539 -0.655256 5 1 0 0.800710 0.857126 1.485973 6 1 0 1.465778 -0.369326 0.378926 7 8 0 -0.662487 -1.325983 -0.538024 8 1 0 -1.556379 -1.662539 -0.655256 9 1 0 -0.800710 -0.857126 1.485973 10 1 0 -1.465778 0.369326 0.378926 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0652323 4.9630874 4.4127146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7128092731 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.04D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.000000 0.000000 0.003852 Ang= 0.44 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335189572 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0037 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 0.000877852 -0.000386040 0.000255738 2 6 0.000832107 -0.000476705 -0.000255738 3 8 -0.000588114 0.000070526 -0.000052547 4 1 0.000101214 -0.000233890 -0.000225317 5 1 -0.000179897 0.000397908 -0.000361443 6 1 -0.000194886 0.000183540 -0.000005130 7 8 -0.000406173 0.000431133 0.000052547 8 1 0.000248264 0.000057564 0.000225317 9 1 -0.000426941 -0.000091734 0.000361443 10 1 -0.000263425 0.000047697 0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877852 RMS 0.000350943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894811 RMS 0.000268395 Search for a local minimum. Step number 6 out of a maximum of 48 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 4 5 6 DE= -1.23D-04 DEPred=-8.47D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.8757D+00 8.5238D-01 Trust test= 1.46D+00 RLast= 2.84D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00516 0.01420 0.05339 0.05670 Eigenvalues --- 0.06015 0.06107 0.11111 0.12375 0.13687 Eigenvalues --- 0.14485 0.16000 0.16421 0.22035 0.22342 Eigenvalues --- 0.33765 0.34121 0.34305 0.34772 0.37645 Eigenvalues --- 0.42374 0.47532 0.54649 0.55161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.34606045D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86445 -2.00000 0.88407 0.25148 Iteration 1 RMS(Cart)= 0.03735578 RMS(Int)= 0.00157963 Iteration 2 RMS(Cart)= 0.00149032 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 ClnCor: largest displacement from symmetrization is 5.96D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85650 -0.00089 -0.00234 0.00007 -0.00228 2.85422 R2 2.69661 -0.00057 0.00084 -0.00035 0.00049 2.69709 R3 2.07337 0.00026 0.00058 0.00023 0.00080 2.07418 R4 2.07135 -0.00011 0.00002 -0.00082 -0.00080 2.07055 R5 2.69661 -0.00057 0.00084 -0.00035 0.00049 2.69709 R6 2.07337 0.00026 0.00058 0.00023 0.00080 2.07418 R7 2.07135 -0.00011 0.00002 -0.00082 -0.00080 2.07055 R8 1.81852 -0.00016 -0.00005 -0.00036 -0.00041 1.81811 R9 1.81852 -0.00016 -0.00005 -0.00036 -0.00041 1.81811 A1 1.90134 -0.00002 0.00107 0.00082 0.00190 1.90324 A2 1.90377 -0.00045 -0.00375 0.00156 -0.00220 1.90157 A3 1.89700 0.00005 0.00324 -0.00219 0.00107 1.89807 A4 1.92818 0.00026 -0.00025 -0.00088 -0.00113 1.92705 A5 1.93778 0.00005 0.00101 0.00013 0.00117 1.93895 A6 1.89526 0.00010 -0.00143 0.00058 -0.00086 1.89440 A7 1.90134 -0.00002 0.00107 0.00082 0.00190 1.90324 A8 1.90377 -0.00045 -0.00375 0.00156 -0.00220 1.90157 A9 1.89700 0.00005 0.00324 -0.00219 0.00107 1.89807 A10 1.92818 0.00026 -0.00025 -0.00088 -0.00113 1.92705 A11 1.93778 0.00005 0.00101 0.00013 0.00117 1.93895 A12 1.89526 0.00010 -0.00143 0.00058 -0.00086 1.89440 A13 1.90264 0.00005 -0.00234 0.00359 0.00125 1.90388 A14 1.90264 0.00005 -0.00234 0.00359 0.00125 1.90388 D1 1.34992 -0.00007 -0.01865 0.00718 -0.01149 1.33843 D2 -2.82727 -0.00004 -0.02057 0.00755 -0.01304 -2.84031 D3 -0.76367 -0.00015 -0.02258 0.00787 -0.01472 -0.77838 D4 -2.82727 -0.00004 -0.02057 0.00755 -0.01304 -2.84031 D5 -0.72128 -0.00000 -0.02250 0.00791 -0.01459 -0.73587 D6 1.34232 -0.00011 -0.02451 0.00823 -0.01627 1.32606 D7 -0.76367 -0.00015 -0.02258 0.00787 -0.01472 -0.77838 D8 1.34232 -0.00011 -0.02451 0.00823 -0.01627 1.32606 D9 -2.87726 -0.00022 -0.02652 0.00855 -0.01794 -2.89520 D10 -2.94373 0.00001 0.04473 0.05677 0.10151 -2.84222 D11 1.24853 0.00042 0.04884 0.05488 0.10371 1.35224 D12 -0.85526 0.00009 0.05012 0.05466 0.10477 -0.75049 D13 -2.94373 0.00001 0.04473 0.05677 0.10151 -2.84222 D14 1.24853 0.00042 0.04884 0.05488 0.10371 1.35224 D15 -0.85526 0.00009 0.05012 0.05466 0.10477 -0.75049 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.125715 0.001800 NO RMS Displacement 0.037565 0.001200 NO Predicted change in Energy=-2.784309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014271 0.046047 0.005794 2 6 0 -0.045516 -0.015882 1.514589 3 8 0 1.266132 0.234823 2.018318 4 1 0 1.314435 -0.062799 2.931952 5 1 0 -0.749662 0.738843 1.887831 6 1 0 -0.402302 -1.006071 1.819151 7 8 0 0.563438 -1.157916 -0.497936 8 1 0 0.831525 -1.019927 -1.411570 9 1 0 -1.039710 0.163969 -0.367449 10 1 0 0.570174 0.921373 -0.298768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510389 0.000000 3 O 2.392764 1.427241 0.000000 4 H 3.215542 1.964838 0.962101 0.000000 5 H 2.136079 1.097607 2.081943 2.448125 0.000000 6 H 2.132085 1.095686 2.088817 2.252837 1.780478 7 O 1.427241 2.392764 2.960580 3.677963 3.318706 8 H 1.964838 3.215542 3.677963 4.473866 4.059491 9 H 1.097607 2.136079 3.318706 4.059491 2.345400 10 H 1.095686 2.132085 2.514875 3.458334 2.560566 6 7 8 9 10 6 H 0.000000 7 O 2.514875 0.000000 8 H 3.458334 0.962101 0.000000 9 H 2.560566 2.081943 2.448125 0.000000 10 H 3.024290 2.088817 2.252837 1.780478 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659885 -0.367247 0.521119 2 6 0 0.659885 0.367247 0.521119 3 8 0 0.659885 1.325070 -0.536989 4 1 0 1.565267 1.598064 -0.714179 5 1 0 0.789786 0.866870 1.489749 6 1 0 1.468375 -0.361187 0.393622 7 8 0 -0.659885 -1.325070 -0.536989 8 1 0 -1.565267 -1.598064 -0.714179 9 1 0 -0.789786 -0.866870 1.489749 10 1 0 -1.468375 0.361187 0.393622 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8897727 4.9912688 4.4226957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7521698733 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.12D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000721 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335273361 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 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 0.000546341 -0.000580773 -0.000251907 2 6 0.000791760 -0.000094354 0.000251907 3 8 -0.000728510 -0.000141306 -0.000073024 4 1 0.000068796 -0.000034232 -0.000208350 5 1 -0.000071253 0.000166794 -0.000185082 6 1 -0.000088174 0.000048828 -0.000006774 7 8 -0.000319211 0.000669924 0.000073024 8 1 0.000068411 -0.000034995 0.000208350 9 1 -0.000176495 -0.000041795 0.000185082 10 1 -0.000091665 0.000041909 0.000006774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791760 RMS 0.000303528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736468 RMS 0.000196762 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.38D-05 DEPred=-2.78D-05 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.8757D+00 7.7121D-01 Trust test= 3.01D+00 RLast= 2.57D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00369 0.01420 0.05326 0.05650 Eigenvalues --- 0.05991 0.06110 0.11121 0.12371 0.13696 Eigenvalues --- 0.13763 0.16000 0.16448 0.22036 0.22343 Eigenvalues --- 0.33765 0.34097 0.34305 0.34710 0.36747 Eigenvalues --- 0.42374 0.45505 0.54649 0.54952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.41430112D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.74227 -0.83802 0.11625 -0.02049 0.00000 Iteration 1 RMS(Cart)= 0.02543321 RMS(Int)= 0.00065146 Iteration 2 RMS(Cart)= 0.00060048 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000195 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85422 -0.00022 -0.00174 0.00102 -0.00072 2.85350 R2 2.69709 -0.00074 0.00003 -0.00178 -0.00175 2.69535 R3 2.07418 0.00010 0.00068 -0.00017 0.00051 2.07468 R4 2.07055 -0.00002 -0.00056 0.00019 -0.00036 2.07018 R5 2.69709 -0.00074 0.00003 -0.00178 -0.00175 2.69535 R6 2.07418 0.00010 0.00068 -0.00017 0.00051 2.07468 R7 2.07055 -0.00002 -0.00056 0.00019 -0.00036 2.07018 R8 1.81811 -0.00018 -0.00031 -0.00034 -0.00065 1.81746 R9 1.81811 -0.00018 -0.00031 -0.00034 -0.00065 1.81746 A1 1.90324 -0.00002 0.00149 -0.00013 0.00135 1.90459 A2 1.90157 -0.00022 -0.00212 -0.00020 -0.00232 1.89925 A3 1.89807 0.00002 0.00078 0.00004 0.00082 1.89888 A4 1.92705 0.00013 -0.00057 0.00009 -0.00048 1.92657 A5 1.93895 0.00003 0.00092 0.00008 0.00100 1.93995 A6 1.89440 0.00005 -0.00054 0.00011 -0.00044 1.89396 A7 1.90324 -0.00002 0.00149 -0.00013 0.00135 1.90459 A8 1.90157 -0.00022 -0.00212 -0.00020 -0.00232 1.89925 A9 1.89807 0.00002 0.00078 0.00004 0.00082 1.89888 A10 1.92705 0.00013 -0.00057 0.00009 -0.00048 1.92657 A11 1.93895 0.00003 0.00092 0.00008 0.00100 1.93995 A12 1.89440 0.00005 -0.00054 0.00011 -0.00044 1.89396 A13 1.90388 0.00008 0.00103 0.00047 0.00150 1.90539 A14 1.90388 0.00008 0.00103 0.00047 0.00150 1.90539 D1 1.33843 -0.00003 -0.01110 0.00010 -0.01099 1.32744 D2 -2.84031 -0.00002 -0.01218 0.00002 -0.01216 -2.85247 D3 -0.77838 -0.00007 -0.01359 0.00006 -0.01353 -0.79192 D4 -2.84031 -0.00002 -0.01218 0.00002 -0.01216 -2.85247 D5 -0.73587 -0.00000 -0.01326 -0.00006 -0.01333 -0.74920 D6 1.32606 -0.00005 -0.01467 -0.00002 -0.01470 1.31136 D7 -0.77838 -0.00007 -0.01359 0.00006 -0.01353 -0.79192 D8 1.32606 -0.00005 -0.01467 -0.00002 -0.01470 1.31136 D9 -2.89520 -0.00010 -0.01609 0.00002 -0.01607 -2.91127 D10 -2.84222 -0.00001 0.06536 -0.00009 0.06527 -2.77695 D11 1.35224 0.00019 0.06738 0.00018 0.06756 1.41980 D12 -0.75049 0.00002 0.06784 -0.00007 0.06777 -0.68272 D13 -2.84222 -0.00001 0.06536 -0.00009 0.06527 -2.77695 D14 1.35224 0.00019 0.06738 0.00018 0.06756 1.41980 D15 -0.75049 0.00002 0.06784 -0.00007 0.06777 -0.68272 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.082585 0.001800 NO RMS Displacement 0.025498 0.001200 NO Predicted change in Energy=-1.744043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023882 0.044032 0.005726 2 6 0 -0.049607 -0.006953 1.514656 3 8 0 1.263836 0.239769 2.013025 4 1 0 1.331665 -0.104404 2.908525 5 1 0 -0.747929 0.755966 1.882935 6 1 0 -0.412953 -0.991647 1.828448 7 8 0 0.558095 -1.159009 -0.492643 8 1 0 0.875227 -1.009064 -1.388143 9 1 0 -1.052453 0.152401 -0.362553 10 1 0 0.552243 0.921370 -0.308065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510010 0.000000 3 O 2.392860 1.426316 0.000000 4 H 3.207146 1.964760 0.961757 0.000000 5 H 2.134246 1.097876 2.081005 2.473214 0.000000 6 H 2.132210 1.095494 2.088558 2.235500 1.780261 7 O 1.426316 2.392860 2.955169 3.643974 3.319066 8 H 1.964760 3.207146 3.643974 4.414533 4.055850 9 H 1.097876 2.134246 3.319066 4.055850 2.345046 10 H 1.095494 2.132210 2.521588 3.464991 2.553094 6 7 8 9 10 6 H 0.000000 7 O 2.521588 0.000000 8 H 3.464991 0.961757 0.000000 9 H 2.553094 2.081005 2.473214 0.000000 10 H 3.025875 2.088558 2.235500 1.780261 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657933 -0.370346 0.524775 2 6 0 0.657933 0.370346 0.524775 3 8 0 0.657933 1.323019 -0.536729 4 1 0 1.565888 1.555641 -0.752321 5 1 0 0.780037 0.875416 1.491897 6 1 0 1.470883 -0.354235 0.405611 7 8 0 -0.657933 -1.323019 -0.536729 8 1 0 -1.565888 -1.555641 -0.752321 9 1 0 -0.780037 -0.875416 1.491897 10 1 0 -1.470883 0.354235 0.405611 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7752457 5.0172664 4.4330250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8252502747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.17D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000248 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335295802 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0037 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 0.000076239 -0.000359401 -0.000224523 2 6 0.000334377 0.000152228 0.000224523 3 8 -0.000282449 -0.000063537 0.000051576 4 1 0.000069624 0.000006399 -0.000051126 5 1 -0.000032196 0.000004563 -0.000003593 6 1 -0.000035632 0.000006826 -0.000033140 7 8 -0.000116721 0.000264935 -0.000051576 8 1 0.000036222 -0.000059804 0.000051126 9 1 -0.000022801 0.000023185 0.000003593 10 1 -0.000026662 0.000024605 0.000033140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359401 RMS 0.000137320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205793 RMS 0.000070313 Search for a local minimum. Step number 8 out of a maximum of 48 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 6 7 8 DE= -2.24D-05 DEPred=-1.74D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.8757D+00 5.0662D-01 Trust test= 1.29D+00 RLast= 1.69D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00365 0.01420 0.05318 0.05673 Eigenvalues --- 0.05976 0.06115 0.11125 0.12315 0.13701 Eigenvalues --- 0.13719 0.16000 0.16442 0.22037 0.22356 Eigenvalues --- 0.33765 0.34088 0.34305 0.34709 0.37263 Eigenvalues --- 0.42374 0.44510 0.54649 0.54886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.54239303D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.79306 0.47671 -0.24380 -0.02597 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00574203 RMS(Int)= 0.00004598 Iteration 2 RMS(Cart)= 0.00004310 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 4.70D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85350 0.00018 -0.00044 0.00076 0.00032 2.85382 R2 2.69535 -0.00021 0.00059 -0.00090 -0.00031 2.69504 R3 2.07468 0.00002 0.00009 -0.00001 0.00008 2.07476 R4 2.07018 -0.00000 -0.00015 0.00005 -0.00010 2.07009 R5 2.69535 -0.00021 0.00059 -0.00090 -0.00031 2.69504 R6 2.07468 0.00002 0.00009 -0.00001 0.00008 2.07476 R7 2.07018 -0.00000 -0.00015 0.00005 -0.00010 2.07009 R8 1.81746 -0.00004 0.00003 -0.00016 -0.00014 1.81732 R9 1.81746 -0.00004 0.00003 -0.00016 -0.00014 1.81732 A1 1.90459 0.00009 0.00022 0.00028 0.00049 1.90509 A2 1.89925 -0.00002 0.00004 -0.00008 -0.00004 1.89921 A3 1.89888 -0.00007 0.00012 -0.00050 -0.00038 1.89850 A4 1.92657 -0.00001 -0.00029 0.00021 -0.00008 1.92649 A5 1.93995 0.00001 0.00010 0.00018 0.00028 1.94022 A6 1.89396 0.00001 -0.00017 -0.00011 -0.00028 1.89368 A7 1.90459 0.00009 0.00022 0.00028 0.00049 1.90509 A8 1.89925 -0.00002 0.00004 -0.00008 -0.00004 1.89921 A9 1.89888 -0.00007 0.00012 -0.00050 -0.00038 1.89850 A10 1.92657 -0.00001 -0.00029 0.00021 -0.00008 1.92649 A11 1.93995 0.00001 0.00010 0.00018 0.00028 1.94022 A12 1.89396 0.00001 -0.00017 -0.00011 -0.00028 1.89368 A13 1.90539 0.00012 -0.00000 0.00073 0.00073 1.90611 A14 1.90539 0.00012 -0.00000 0.00073 0.00073 1.90611 D1 1.32744 -0.00001 -0.00003 -0.00016 -0.00019 1.32725 D2 -2.85247 0.00002 -0.00023 0.00021 -0.00002 -2.85249 D3 -0.79192 -0.00003 -0.00035 -0.00024 -0.00059 -0.79251 D4 -2.85247 0.00002 -0.00023 0.00021 -0.00002 -2.85249 D5 -0.74920 0.00004 -0.00043 0.00059 0.00016 -0.74904 D6 1.31136 0.00000 -0.00055 0.00013 -0.00042 1.31094 D7 -0.79192 -0.00003 -0.00035 -0.00024 -0.00059 -0.79251 D8 1.31136 0.00000 -0.00055 0.00013 -0.00042 1.31094 D9 -2.91127 -0.00004 -0.00067 -0.00033 -0.00099 -2.91227 D10 -2.77695 0.00004 0.01677 0.00017 0.01694 -2.76000 D11 1.41980 0.00001 0.01676 -0.00003 0.01674 1.43654 D12 -0.68272 0.00001 0.01712 -0.00016 0.01696 -0.66576 D13 -2.77695 0.00004 0.01677 0.00017 0.01694 -2.76000 D14 1.41980 0.00001 0.01676 -0.00003 0.01674 1.43654 D15 -0.68272 0.00001 0.01712 -0.00016 0.01696 -0.66576 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019222 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-1.819398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026175 0.043639 0.005591 2 6 0 -0.050654 -0.004876 1.514792 3 8 0 1.262839 0.242442 2.012268 4 1 0 1.336291 -0.113634 2.902577 5 1 0 -0.748767 0.758634 1.882367 6 1 0 -0.414246 -0.988943 1.830079 7 8 0 0.555352 -1.159795 -0.491886 8 1 0 0.885399 -1.007300 -1.382195 9 1 0 -1.055096 0.151490 -0.361984 10 1 0 0.549300 0.920803 -0.309696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510179 0.000000 3 O 2.393290 1.426153 0.000000 4 H 3.205243 1.965043 0.961684 0.000000 5 H 2.134395 1.097917 2.080838 2.479748 0.000000 6 H 2.132037 1.095442 2.088569 2.231771 1.780074 7 O 1.426153 2.393290 2.955942 3.636853 3.319363 8 H 1.965043 3.205243 3.636853 4.400138 4.055414 9 H 1.097917 2.134395 3.319363 4.055414 2.345117 10 H 1.095442 2.132037 2.522069 3.465273 2.552727 6 7 8 9 10 6 H 0.000000 7 O 2.522069 0.000000 8 H 3.465273 0.961684 0.000000 9 H 2.552727 2.080838 2.479748 0.000000 10 H 3.025589 2.088569 2.231771 1.780074 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657735 -0.370871 0.525233 2 6 0 0.657735 0.370871 0.525233 3 8 0 0.657735 1.323550 -0.536047 4 1 0 1.565746 1.545556 -0.762021 5 1 0 0.779471 0.875967 1.492434 6 1 0 1.470926 -0.353444 0.406571 7 8 0 -0.657735 -1.323550 -0.536047 8 1 0 -1.565746 -1.545556 -0.762021 9 1 0 -0.779471 -0.875967 1.492434 10 1 0 -1.470926 0.353444 0.406571 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7591900 5.0185121 4.4332736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8267285064 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.19D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000103 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335297872 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 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 0.000043051 -0.000206318 -0.000146633 2 6 0.000191528 0.000087963 0.000146633 3 8 -0.000179707 -0.000032013 0.000033425 4 1 0.000034338 0.000002497 -0.000034934 5 1 0.000000250 -0.000004659 0.000007519 6 1 -0.000019675 -0.000000802 -0.000002042 7 8 -0.000081030 0.000163565 -0.000033425 8 1 0.000018395 -0.000029102 0.000034934 9 1 0.000003896 0.000002568 -0.000007519 10 1 -0.000011046 0.000016302 0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206318 RMS 0.000082959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148423 RMS 0.000046276 Search for a local minimum. Step number 9 out of a maximum of 48 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 6 7 8 9 DE= -2.07D-06 DEPred=-1.82D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.8757D+00 1.2421D-01 Trust test= 1.14D+00 RLast= 4.14D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00375 0.01420 0.05315 0.05694 Eigenvalues --- 0.05999 0.06116 0.11127 0.12711 0.13704 Eigenvalues --- 0.13917 0.16000 0.16525 0.22037 0.22177 Eigenvalues --- 0.33765 0.34113 0.34305 0.34718 0.35187 Eigenvalues --- 0.42374 0.45077 0.54649 0.54919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.77000106D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.98634 -0.79525 -0.27776 0.13684 -0.05017 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00872218 RMS(Int)= 0.00010943 Iteration 2 RMS(Cart)= 0.00010262 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 0.00015 0.00043 0.00024 0.00067 2.85450 R2 2.69504 -0.00014 -0.00049 -0.00003 -0.00051 2.69453 R3 2.07476 -0.00000 0.00005 -0.00003 0.00003 2.07479 R4 2.07009 0.00001 -0.00011 0.00001 -0.00010 2.06999 R5 2.69504 -0.00014 -0.00049 -0.00003 -0.00051 2.69453 R6 2.07476 -0.00000 0.00005 -0.00003 0.00003 2.07479 R7 2.07009 0.00001 -0.00011 0.00001 -0.00010 2.06999 R8 1.81732 -0.00003 -0.00022 0.00000 -0.00022 1.81710 R9 1.81732 -0.00003 -0.00022 0.00000 -0.00022 1.81710 A1 1.90509 0.00006 0.00055 0.00016 0.00072 1.90580 A2 1.89921 0.00000 0.00001 0.00014 0.00014 1.89935 A3 1.89850 -0.00003 -0.00031 0.00001 -0.00030 1.89820 A4 1.92649 -0.00002 -0.00025 -0.00018 -0.00043 1.92606 A5 1.94022 -0.00001 0.00033 -0.00003 0.00030 1.94053 A6 1.89368 -0.00000 -0.00035 -0.00010 -0.00044 1.89324 A7 1.90509 0.00006 0.00055 0.00016 0.00072 1.90580 A8 1.89921 0.00000 0.00001 0.00014 0.00014 1.89935 A9 1.89850 -0.00003 -0.00031 0.00001 -0.00030 1.89820 A10 1.92649 -0.00002 -0.00025 -0.00018 -0.00043 1.92606 A11 1.94022 -0.00001 0.00033 -0.00003 0.00030 1.94053 A12 1.89368 -0.00000 -0.00035 -0.00010 -0.00044 1.89324 A13 1.90611 0.00006 0.00085 0.00004 0.00088 1.90700 A14 1.90611 0.00006 0.00085 0.00004 0.00088 1.90700 D1 1.32725 -0.00000 0.00025 0.00007 0.00032 1.32757 D2 -2.85249 0.00001 0.00028 0.00003 0.00031 -2.85218 D3 -0.79251 -0.00001 -0.00031 -0.00000 -0.00031 -0.79281 D4 -2.85249 0.00001 0.00028 0.00003 0.00031 -2.85218 D5 -0.74904 0.00002 0.00032 -0.00001 0.00031 -0.74874 D6 1.31094 -0.00000 -0.00027 -0.00004 -0.00031 1.31063 D7 -0.79251 -0.00001 -0.00031 -0.00000 -0.00031 -0.79281 D8 1.31094 -0.00000 -0.00027 -0.00004 -0.00031 1.31063 D9 -2.91227 -0.00002 -0.00086 -0.00007 -0.00093 -2.91320 D10 -2.76000 0.00002 0.02598 0.00001 0.02599 -2.73401 D11 1.43654 -0.00000 0.02577 -0.00015 0.02563 1.46217 D12 -0.66576 0.00002 0.02615 0.00012 0.02627 -0.63949 D13 -2.76000 0.00002 0.02598 0.00001 0.02599 -2.73401 D14 1.43654 -0.00000 0.02577 -0.00015 0.02563 1.46217 D15 -0.66576 0.00002 0.02615 0.00012 0.02627 -0.63949 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.028918 0.001800 NO RMS Displacement 0.008740 0.001200 NO Predicted change in Energy=-1.366998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029603 0.043142 0.005344 2 6 0 -0.052290 -0.001824 1.515039 3 8 0 1.261158 0.246734 2.011237 4 1 0 1.343195 -0.127560 2.893159 5 1 0 -0.750063 0.762413 1.881790 6 1 0 -0.415972 -0.985020 1.832747 7 8 0 0.550902 -1.160993 -0.490855 8 1 0 0.900702 -1.004579 -1.372777 9 1 0 -1.058906 0.150287 -0.361408 10 1 0 0.545119 0.919860 -0.312365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510535 0.000000 3 O 2.393976 1.425882 0.000000 4 H 3.202060 1.965300 0.961568 0.000000 5 H 2.134822 1.097931 2.080310 2.489306 0.000000 6 H 2.132089 1.095390 2.088502 2.225844 1.779760 7 O 1.425882 2.393976 2.957468 3.625915 3.319856 8 H 1.965300 3.202060 3.625915 4.377576 4.054564 9 H 1.097931 2.134822 3.319856 4.054564 2.345638 10 H 1.095390 2.132089 2.522883 3.465458 2.552763 6 7 8 9 10 6 H 0.000000 7 O 2.522883 0.000000 8 H 3.465458 0.961568 0.000000 9 H 2.552763 2.080310 2.489306 0.000000 10 H 3.025520 2.088502 2.225844 1.779760 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657555 -0.371552 0.525820 2 6 0 0.657555 0.371552 0.525820 3 8 0 0.657555 1.324491 -0.534861 4 1 0 1.565246 1.529967 -0.776706 5 1 0 0.779048 0.876692 1.493045 6 1 0 1.471169 -0.352286 0.407631 7 8 0 -0.657555 -1.324491 -0.534861 8 1 0 -1.565246 -1.529967 -0.776706 9 1 0 -0.779048 -0.876692 1.493045 10 1 0 -1.471169 0.352286 0.407631 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7378073 5.0195163 4.4334541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8277490445 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000186 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335299385 A.U. after 9 cycles NFock= 9 Conv=0.99D-09 -V/T= 2.0037 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 -0.000025201 0.000002295 0.000003565 2 6 -0.000016820 0.000018906 -0.000003565 3 8 0.000007298 0.000004567 0.000027361 4 1 0.000006103 -0.000003237 -0.000005101 5 1 0.000012730 -0.000004869 0.000008257 6 1 -0.000000546 0.000002006 0.000003690 7 8 0.000000663 -0.000008584 -0.000027361 8 1 0.000006230 -0.000002985 0.000005101 9 1 0.000011480 -0.000007346 -0.000008257 10 1 -0.000001938 -0.000000752 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027361 RMS 0.000011019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030049 RMS 0.000010256 Search for a local minimum. Step number 10 out of a maximum of 48 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 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.37D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.8757D+00 1.9095D-01 Trust test= 1.11D+00 RLast= 6.37D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00346 0.01420 0.05309 0.05702 Eigenvalues --- 0.06021 0.06116 0.11131 0.12825 0.13568 Eigenvalues --- 0.13707 0.16000 0.16593 0.21952 0.22037 Eigenvalues --- 0.32456 0.33765 0.34146 0.34305 0.34922 Eigenvalues --- 0.42374 0.46506 0.54649 0.54971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.10127296D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.77079 1.03627 -0.80705 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00265390 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 0.00003 0.00010 0.00005 0.00015 2.85465 R2 2.69453 0.00002 -0.00013 0.00006 -0.00007 2.69446 R3 2.07479 -0.00001 0.00006 -0.00007 -0.00001 2.07478 R4 2.06999 -0.00000 -0.00006 0.00002 -0.00003 2.06995 R5 2.69453 0.00002 -0.00013 0.00006 -0.00007 2.69446 R6 2.07479 -0.00001 0.00006 -0.00007 -0.00001 2.07478 R7 2.06999 -0.00000 -0.00006 0.00002 -0.00003 2.06995 R8 1.81710 -0.00000 -0.00006 -0.00000 -0.00006 1.81704 R9 1.81710 -0.00000 -0.00006 -0.00000 -0.00006 1.81704 A1 1.90580 0.00002 0.00023 -0.00002 0.00021 1.90601 A2 1.89935 0.00001 -0.00006 0.00014 0.00008 1.89943 A3 1.89820 -0.00001 -0.00024 0.00022 -0.00003 1.89817 A4 1.92606 -0.00001 0.00003 -0.00022 -0.00018 1.92588 A5 1.94053 -0.00001 0.00015 -0.00012 0.00004 1.94056 A6 1.89324 -0.00000 -0.00012 0.00001 -0.00012 1.89313 A7 1.90580 0.00002 0.00023 -0.00002 0.00021 1.90601 A8 1.89935 0.00001 -0.00006 0.00014 0.00008 1.89943 A9 1.89820 -0.00001 -0.00024 0.00022 -0.00003 1.89817 A10 1.92606 -0.00001 0.00003 -0.00022 -0.00018 1.92588 A11 1.94053 -0.00001 0.00015 -0.00012 0.00004 1.94056 A12 1.89324 -0.00000 -0.00012 0.00001 -0.00012 1.89313 A13 1.90700 0.00001 0.00038 -0.00019 0.00020 1.90720 A14 1.90700 0.00001 0.00038 -0.00019 0.00020 1.90720 D1 1.32757 -0.00000 -0.00023 -0.00000 -0.00023 1.32734 D2 -2.85218 -0.00000 -0.00009 -0.00019 -0.00028 -2.85245 D3 -0.79281 -0.00000 -0.00041 0.00002 -0.00039 -0.79320 D4 -2.85218 -0.00000 -0.00009 -0.00019 -0.00028 -2.85245 D5 -0.74874 -0.00000 0.00006 -0.00038 -0.00033 -0.74906 D6 1.31063 -0.00000 -0.00027 -0.00017 -0.00044 1.31019 D7 -0.79281 -0.00000 -0.00041 0.00002 -0.00039 -0.79320 D8 1.31063 -0.00000 -0.00027 -0.00017 -0.00044 1.31019 D9 -2.91320 -0.00000 -0.00059 0.00005 -0.00054 -2.91374 D10 -2.73401 0.00001 0.00772 -0.00005 0.00767 -2.72634 D11 1.46217 -0.00001 0.00763 -0.00008 0.00755 1.46972 D12 -0.63949 0.00001 0.00767 0.00013 0.00780 -0.63169 D13 -2.73401 0.00001 0.00772 -0.00005 0.00767 -2.72634 D14 1.46217 -0.00001 0.00763 -0.00008 0.00755 1.46972 D15 -0.63949 0.00001 0.00767 0.00013 0.00780 -0.63169 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008712 0.001800 NO RMS Displacement 0.002655 0.001200 NO Predicted change in Energy=-1.370715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030658 0.043000 0.005283 2 6 0 -0.052803 -0.000891 1.515100 3 8 0 1.260719 0.247837 2.010911 4 1 0 1.345211 -0.131802 2.890278 5 1 0 -0.750296 0.763694 1.881642 6 1 0 -0.416632 -0.983755 1.833608 7 8 0 0.549754 -1.161296 -0.490528 8 1 0 0.905312 -1.003680 -1.369896 9 1 0 -1.060075 0.149713 -0.361260 10 1 0 0.543709 0.919639 -0.313226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510617 0.000000 3 O 2.394192 1.425845 0.000000 4 H 3.201057 1.965374 0.961536 0.000000 5 H 2.134948 1.097926 2.080145 2.492069 0.000000 6 H 2.132129 1.095373 2.088483 2.224066 1.779668 7 O 1.425845 2.394192 2.957757 3.622494 3.320076 8 H 1.965374 3.201057 3.622494 4.370671 4.054275 9 H 1.097926 2.134948 3.320076 4.054275 2.345963 10 H 1.095373 2.132129 2.523298 3.465598 2.552687 6 7 8 9 10 6 H 0.000000 7 O 2.523298 0.000000 8 H 3.465598 0.961536 0.000000 9 H 2.552687 2.080145 2.492069 0.000000 10 H 3.025568 2.088483 2.224066 1.779668 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657460 -0.371803 0.526074 2 6 0 0.657460 0.371803 0.526074 3 8 0 0.657460 1.324699 -0.534597 4 1 0 1.564969 1.525308 -0.781041 5 1 0 0.778774 0.877153 1.493207 6 1 0 1.471313 -0.351787 0.408165 7 8 0 -0.657460 -1.324699 -0.534597 8 1 0 -1.564969 -1.525308 -0.781041 9 1 0 -0.778774 -0.877153 1.493207 10 1 0 -1.471313 0.351787 0.408165 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7293415 5.0202342 4.4335705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8275749052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335299536 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0037 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 -0.000032313 0.000039545 0.000029627 2 6 -0.000051008 0.000002494 -0.000029627 3 8 0.000041544 0.000012773 0.000022772 4 1 0.000001625 -0.000004008 0.000001174 5 1 0.000010067 -0.000003750 0.000005735 6 1 0.000003028 0.000002909 0.000000830 7 8 0.000014411 -0.000041005 -0.000022772 8 1 0.000004189 0.000001074 -0.000001174 9 1 0.000008998 -0.000005869 -0.000005735 10 1 -0.000000541 -0.000004164 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051008 RMS 0.000020133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049469 RMS 0.000012301 Search for a local minimum. Step number 11 out of a maximum of 48 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 6 7 8 9 10 11 DE= -1.51D-07 DEPred=-1.37D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.88D-02 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00327 0.01420 0.05308 0.05683 Eigenvalues --- 0.06069 0.06115 0.11133 0.12888 0.13030 Eigenvalues --- 0.13708 0.16000 0.16698 0.21776 0.22037 Eigenvalues --- 0.31654 0.33765 0.34212 0.34305 0.34955 Eigenvalues --- 0.42374 0.48428 0.54649 0.55049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.22638355D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.45295 -0.31882 -0.13413 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00240139 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85465 0.00000 0.00016 -0.00009 0.00007 2.85472 R2 2.69446 0.00005 -0.00010 0.00017 0.00007 2.69453 R3 2.07478 -0.00001 -0.00000 -0.00001 -0.00002 2.07476 R4 2.06995 -0.00000 -0.00003 -0.00002 -0.00005 2.06991 R5 2.69446 0.00005 -0.00010 0.00017 0.00007 2.69453 R6 2.07478 -0.00001 -0.00000 -0.00001 -0.00002 2.07476 R7 2.06995 -0.00000 -0.00003 -0.00002 -0.00005 2.06991 R8 1.81704 0.00000 -0.00006 0.00001 -0.00004 1.81700 R9 1.81704 0.00000 -0.00006 0.00001 -0.00004 1.81700 A1 1.90601 0.00001 0.00019 -0.00002 0.00017 1.90618 A2 1.89943 0.00001 0.00006 0.00007 0.00012 1.89956 A3 1.89817 -0.00000 -0.00005 -0.00000 -0.00006 1.89812 A4 1.92588 -0.00001 -0.00014 -0.00003 -0.00017 1.92571 A5 1.94056 -0.00000 0.00006 -0.00004 0.00001 1.94058 A6 1.89313 -0.00000 -0.00011 0.00003 -0.00008 1.89305 A7 1.90601 0.00001 0.00019 -0.00002 0.00017 1.90618 A8 1.89943 0.00001 0.00006 0.00007 0.00012 1.89956 A9 1.89817 -0.00000 -0.00005 -0.00000 -0.00006 1.89812 A10 1.92588 -0.00001 -0.00014 -0.00003 -0.00017 1.92571 A11 1.94056 -0.00000 0.00006 -0.00004 0.00001 1.94058 A12 1.89313 -0.00000 -0.00011 0.00003 -0.00008 1.89305 A13 1.90720 0.00000 0.00021 -0.00004 0.00016 1.90736 A14 1.90720 0.00000 0.00021 -0.00004 0.00016 1.90736 D1 1.32734 -0.00000 -0.00006 -0.00004 -0.00010 1.32725 D2 -2.85245 -0.00000 -0.00008 -0.00005 -0.00013 -2.85258 D3 -0.79320 0.00000 -0.00022 0.00003 -0.00018 -0.79338 D4 -2.85245 -0.00000 -0.00008 -0.00005 -0.00013 -2.85258 D5 -0.74906 -0.00000 -0.00011 -0.00005 -0.00016 -0.74922 D6 1.31019 -0.00000 -0.00024 0.00002 -0.00021 1.30998 D7 -0.79320 0.00000 -0.00022 0.00003 -0.00018 -0.79338 D8 1.31019 -0.00000 -0.00024 0.00002 -0.00021 1.30998 D9 -2.91374 0.00000 -0.00037 0.00010 -0.00027 -2.91401 D10 -2.72634 0.00001 0.00696 0.00004 0.00700 -2.71935 D11 1.46972 -0.00000 0.00686 -0.00002 0.00684 1.47656 D12 -0.63169 0.00000 0.00706 -0.00001 0.00704 -0.62465 D13 -2.72634 0.00001 0.00696 0.00004 0.00700 -2.71935 D14 1.46972 -0.00000 0.00686 -0.00002 0.00684 1.47656 D15 -0.63169 0.00000 0.00706 -0.00001 0.00704 -0.62465 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.002403 0.001200 NO Predicted change in Energy=-5.988113D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031640 0.042905 0.005248 2 6 0 -0.053310 -0.000045 1.515134 3 8 0 1.260336 0.248913 2.010612 4 1 0 1.347089 -0.135604 2.887612 5 1 0 -0.750593 0.764782 1.881547 6 1 0 -0.417168 -0.982657 1.834304 7 8 0 0.548661 -1.161626 -0.490230 8 1 0 0.909486 -1.002932 -1.367230 9 1 0 -1.061127 0.149305 -0.361165 10 1 0 0.542508 0.919418 -0.313922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510652 0.000000 3 O 2.394394 1.425883 0.000000 4 H 3.200122 1.965500 0.961514 0.000000 5 H 2.135064 1.097918 2.080052 2.494621 0.000000 6 H 2.132101 1.095348 2.088508 2.222512 1.779592 7 O 1.425883 2.394394 2.958092 3.619396 3.320306 8 H 1.965500 3.200122 3.619396 4.364337 4.054038 9 H 1.097918 2.135064 3.320306 4.054038 2.346273 10 H 1.095348 2.132101 2.523551 3.465579 2.552666 6 7 8 9 10 6 H 0.000000 7 O 2.523551 0.000000 8 H 3.465579 0.961514 0.000000 9 H 2.552666 2.080052 2.494621 0.000000 10 H 3.025514 2.088508 2.222512 1.779592 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657379 -0.371981 0.526322 2 6 0 0.657379 0.371981 0.526322 3 8 0 0.657379 1.324926 -0.534356 4 1 0 1.564689 1.521054 -0.785016 5 1 0 0.778644 0.877476 1.493376 6 1 0 1.471368 -0.351442 0.408553 7 8 0 -0.657379 -1.324926 -0.534356 8 1 0 -1.564689 -1.521054 -0.785016 9 1 0 -0.778644 -0.877476 1.493376 10 1 0 -1.471368 0.351442 0.408553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7208758 5.0207731 4.4335970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8255866873 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000041 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335299603 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 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 -0.000018774 0.000048295 0.000028793 2 6 -0.000050000 -0.000013595 -0.000028793 3 8 0.000037549 0.000014337 0.000011689 4 1 -0.000004530 -0.000003378 0.000001054 5 1 0.000010954 -0.000002035 0.000003640 6 1 0.000004540 0.000001724 0.000004998 7 8 0.000010779 -0.000038721 -0.000011689 8 1 0.000000025 0.000005650 -0.000001054 9 1 0.000008146 -0.000007601 -0.000003640 10 1 0.000001311 -0.000004676 -0.000004998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050000 RMS 0.000019122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036601 RMS 0.000009559 Search for a local minimum. Step number 12 out of a maximum of 48 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 6 7 8 9 10 11 12 DE= -6.65D-08 DEPred=-5.99D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.71D-02 DXMaxT set to 1.12D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00306 0.01420 0.05306 0.05704 Eigenvalues --- 0.06115 0.06148 0.11135 0.12147 0.13077 Eigenvalues --- 0.13709 0.16000 0.16959 0.21805 0.22037 Eigenvalues --- 0.31199 0.33765 0.34268 0.34305 0.35083 Eigenvalues --- 0.42374 0.46361 0.54649 0.54987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.87024735D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52231 -0.52231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00122720 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.60D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 -0.00001 0.00003 -0.00002 0.00001 2.85473 R2 2.69453 0.00004 0.00004 0.00006 0.00010 2.69463 R3 2.07476 -0.00001 -0.00001 -0.00002 -0.00003 2.07474 R4 2.06991 -0.00000 -0.00002 -0.00000 -0.00003 2.06988 R5 2.69453 0.00004 0.00004 0.00006 0.00010 2.69463 R6 2.07476 -0.00001 -0.00001 -0.00002 -0.00003 2.07474 R7 2.06991 -0.00000 -0.00002 -0.00000 -0.00003 2.06988 R8 1.81700 0.00000 -0.00002 0.00000 -0.00002 1.81698 R9 1.81700 0.00000 -0.00002 0.00000 -0.00002 1.81698 A1 1.90618 0.00000 0.00009 -0.00002 0.00006 1.90624 A2 1.89956 0.00001 0.00006 0.00004 0.00011 1.89967 A3 1.89812 0.00000 -0.00003 0.00007 0.00004 1.89816 A4 1.92571 -0.00001 -0.00009 -0.00008 -0.00017 1.92554 A5 1.94058 -0.00000 0.00001 -0.00003 -0.00002 1.94055 A6 1.89305 -0.00000 -0.00004 0.00003 -0.00001 1.89303 A7 1.90618 0.00000 0.00009 -0.00002 0.00006 1.90624 A8 1.89956 0.00001 0.00006 0.00004 0.00011 1.89967 A9 1.89812 0.00000 -0.00003 0.00007 0.00004 1.89816 A10 1.92571 -0.00001 -0.00009 -0.00008 -0.00017 1.92554 A11 1.94058 -0.00000 0.00001 -0.00003 -0.00002 1.94055 A12 1.89305 -0.00000 -0.00004 0.00003 -0.00001 1.89303 A13 1.90736 -0.00001 0.00009 -0.00007 0.00001 1.90737 A14 1.90736 -0.00001 0.00009 -0.00007 0.00001 1.90737 D1 1.32725 0.00000 -0.00005 0.00019 0.00014 1.32739 D2 -2.85258 -0.00000 -0.00007 0.00011 0.00005 -2.85254 D3 -0.79338 0.00000 -0.00010 0.00021 0.00011 -0.79327 D4 -2.85258 -0.00000 -0.00007 0.00011 0.00005 -2.85254 D5 -0.74922 -0.00001 -0.00008 0.00003 -0.00005 -0.74928 D6 1.30998 -0.00000 -0.00011 0.00013 0.00001 1.30999 D7 -0.79338 0.00000 -0.00010 0.00021 0.00011 -0.79327 D8 1.30998 -0.00000 -0.00011 0.00013 0.00001 1.30999 D9 -2.91401 0.00000 -0.00014 0.00022 0.00008 -2.91393 D10 -2.71935 0.00000 0.00365 -0.00001 0.00364 -2.71571 D11 1.47656 -0.00000 0.00357 -0.00000 0.00357 1.48013 D12 -0.62465 0.00000 0.00368 0.00003 0.00371 -0.62093 D13 -2.71935 0.00000 0.00365 -0.00001 0.00364 -2.71571 D14 1.47656 -0.00000 0.00357 -0.00000 0.00357 1.48013 D15 -0.62465 0.00000 0.00368 0.00003 0.00371 -0.62093 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003985 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.435159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032140 0.042890 0.005237 2 6 0 -0.053595 0.000366 1.515145 3 8 0 1.260119 0.249560 2.010470 4 1 0 1.348025 -0.137534 2.886209 5 1 0 -0.750772 0.765272 1.881550 6 1 0 -0.417358 -0.982146 1.834678 7 8 0 0.548012 -1.161837 -0.490088 8 1 0 0.911595 -1.002537 -1.365827 9 1 0 -1.061627 0.149158 -0.361168 10 1 0 0.541983 0.919268 -0.314296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510659 0.000000 3 O 2.394495 1.425934 0.000000 4 H 3.199594 1.965546 0.961503 0.000000 5 H 2.135139 1.097903 2.079967 2.495866 0.000000 6 H 2.132123 1.095334 2.088524 2.221635 1.779559 7 O 1.425934 2.394495 2.958366 3.617817 3.320430 8 H 1.965546 3.199594 3.617817 4.361021 4.053896 9 H 1.097903 2.135139 3.320430 4.053896 2.346489 10 H 1.095334 2.132123 2.523642 3.465511 2.552777 6 7 8 9 10 6 H 0.000000 7 O 2.523642 0.000000 8 H 3.465511 0.961503 0.000000 9 H 2.552777 2.079967 2.495866 0.000000 10 H 3.025525 2.088524 2.221635 1.779559 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657364 -0.372014 0.526433 2 6 0 0.657364 0.372014 0.526433 3 8 0 0.657364 1.325087 -0.534200 4 1 0 1.564575 1.518793 -0.787050 5 1 0 0.778696 0.877573 1.493428 6 1 0 1.471401 -0.351326 0.408624 7 8 0 -0.657364 -1.325087 -0.534200 8 1 0 -1.564575 -1.518793 -0.787050 9 1 0 -0.778696 -0.877573 1.493428 10 1 0 -1.471401 0.351326 0.408624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7168468 5.0208217 4.4335592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8236703576 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000034 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335299619 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0037 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 -0.000010766 0.000027366 0.000018854 2 6 -0.000028408 -0.000007601 -0.000018854 3 8 0.000024177 0.000006772 0.000005476 4 1 -0.000002009 -0.000001513 0.000001695 5 1 0.000003270 -0.000000036 0.000000662 6 1 0.000002553 0.000001552 0.000001046 7 8 0.000008919 -0.000023470 -0.000005476 8 1 0.000000023 0.000002514 -0.000001695 9 1 0.000001972 -0.000002609 -0.000000662 10 1 0.000000269 -0.000002976 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028408 RMS 0.000011287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023671 RMS 0.000005886 Search for a local minimum. Step number 13 out of a maximum of 48 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 6 7 8 9 10 11 12 13 DE= -1.66D-08 DEPred=-1.44D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.93D-03 DXMaxT set to 1.12D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00288 0.01420 0.05306 0.05680 Eigenvalues --- 0.06012 0.06114 0.10986 0.11136 0.13106 Eigenvalues --- 0.13709 0.16000 0.16740 0.21943 0.22037 Eigenvalues --- 0.31433 0.33765 0.34137 0.34305 0.35180 Eigenvalues --- 0.39069 0.42374 0.54649 0.54916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.55112356D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21857 -0.21857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027443 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.37D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00001 0.00000 -0.00003 -0.00003 2.85471 R2 2.69463 0.00002 0.00002 0.00006 0.00008 2.69470 R3 2.07474 -0.00000 -0.00001 -0.00000 -0.00001 2.07472 R4 2.06988 -0.00000 -0.00001 -0.00001 -0.00001 2.06987 R5 2.69463 0.00002 0.00002 0.00006 0.00008 2.69470 R6 2.07474 -0.00000 -0.00001 -0.00000 -0.00001 2.07472 R7 2.06988 -0.00000 -0.00001 -0.00001 -0.00001 2.06987 R8 1.81698 0.00000 -0.00000 0.00000 -0.00000 1.81698 R9 1.81698 0.00000 -0.00000 0.00000 -0.00000 1.81698 A1 1.90624 -0.00000 0.00001 -0.00000 0.00001 1.90625 A2 1.89967 0.00000 0.00002 0.00002 0.00004 1.89971 A3 1.89816 0.00000 0.00001 0.00001 0.00001 1.89817 A4 1.92554 -0.00000 -0.00004 -0.00001 -0.00005 1.92549 A5 1.94055 -0.00000 -0.00001 -0.00002 -0.00002 1.94053 A6 1.89303 0.00000 -0.00000 0.00001 0.00001 1.89304 A7 1.90624 -0.00000 0.00001 -0.00000 0.00001 1.90625 A8 1.89967 0.00000 0.00002 0.00002 0.00004 1.89971 A9 1.89816 0.00000 0.00001 0.00001 0.00001 1.89817 A10 1.92554 -0.00000 -0.00004 -0.00001 -0.00005 1.92549 A11 1.94055 -0.00000 -0.00001 -0.00002 -0.00002 1.94053 A12 1.89303 0.00000 -0.00000 0.00001 0.00001 1.89304 A13 1.90737 -0.00000 0.00000 -0.00002 -0.00002 1.90736 A14 1.90737 -0.00000 0.00000 -0.00002 -0.00002 1.90736 D1 1.32739 0.00000 0.00003 -0.00002 0.00001 1.32740 D2 -2.85254 -0.00000 0.00001 -0.00003 -0.00002 -2.85255 D3 -0.79327 0.00000 0.00002 0.00000 0.00003 -0.79324 D4 -2.85254 -0.00000 0.00001 -0.00003 -0.00002 -2.85255 D5 -0.74928 -0.00000 -0.00001 -0.00003 -0.00004 -0.74932 D6 1.30999 -0.00000 0.00000 -0.00000 -0.00000 1.30999 D7 -0.79327 0.00000 0.00002 0.00000 0.00003 -0.79324 D8 1.30999 -0.00000 0.00000 -0.00000 -0.00000 1.30999 D9 -2.91393 0.00000 0.00002 0.00002 0.00004 -2.91389 D10 -2.71571 -0.00000 0.00080 0.00001 0.00080 -2.71490 D11 1.48013 -0.00000 0.00078 -0.00001 0.00077 1.48091 D12 -0.62093 0.00000 0.00081 -0.00000 0.00081 -0.62012 D13 -2.71571 -0.00000 0.00080 0.00001 0.00080 -2.71490 D14 1.48013 -0.00000 0.00078 -0.00001 0.00077 1.48091 D15 -0.62093 0.00000 0.00081 -0.00000 0.00081 -0.62012 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.578848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4259 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9615 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9615 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.2198 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8428 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.7563 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.3254 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.1855 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2198 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.8428 -DE/DX = 0.0 ! ! A9 A(1,2,6) 108.7563 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.3254 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.1855 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.4629 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2844 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.2844 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 76.0538 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -163.4382 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -45.451 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -163.4382 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -42.9303 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 75.057 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -45.451 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 75.057 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -166.9557 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -155.5985 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 84.8053 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -35.5768 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -155.5985 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 84.8053 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -35.5768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032140 0.042890 0.005237 2 6 0 -0.053595 0.000366 1.515145 3 8 0 1.260119 0.249560 2.010470 4 1 0 1.348025 -0.137534 2.886209 5 1 0 -0.750772 0.765272 1.881550 6 1 0 -0.417358 -0.982146 1.834678 7 8 0 0.548012 -1.161837 -0.490088 8 1 0 0.911595 -1.002537 -1.365827 9 1 0 -1.061627 0.149158 -0.361168 10 1 0 0.541983 0.919268 -0.314296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510659 0.000000 3 O 2.394495 1.425934 0.000000 4 H 3.199594 1.965546 0.961503 0.000000 5 H 2.135139 1.097903 2.079967 2.495866 0.000000 6 H 2.132123 1.095334 2.088524 2.221635 1.779559 7 O 1.425934 2.394495 2.958366 3.617817 3.320430 8 H 1.965546 3.199594 3.617817 4.361021 4.053896 9 H 1.097903 2.135139 3.320430 4.053896 2.346489 10 H 1.095334 2.132123 2.523642 3.465511 2.552777 6 7 8 9 10 6 H 0.000000 7 O 2.523642 0.000000 8 H 3.465511 0.961503 0.000000 9 H 2.552777 2.079967 2.495866 0.000000 10 H 3.025525 2.088524 2.221635 1.779559 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657364 -0.372014 0.526433 2 6 0 0.657364 0.372014 0.526433 3 8 0 0.657364 1.325087 -0.534200 4 1 0 1.564575 1.518793 -0.787050 5 1 0 0.778696 0.877573 1.493428 6 1 0 1.471401 -0.351326 0.408624 7 8 0 -0.657364 -1.325087 -0.534200 8 1 0 -1.564575 -1.518793 -0.787050 9 1 0 -0.778696 -0.877573 1.493428 10 1 0 -1.471401 0.351326 0.408624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7168468 5.0208217 4.4335592 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12493 -19.12493 -10.22005 -10.21980 -1.03314 Alpha occ. eigenvalues -- -1.01668 -0.75048 -0.61467 -0.53675 -0.52492 Alpha occ. eigenvalues -- -0.44039 -0.42940 -0.42524 -0.36301 -0.33182 Alpha occ. eigenvalues -- -0.28308 -0.28302 Alpha virt. eigenvalues -- -0.00143 0.00678 0.02645 0.03928 0.05530 Alpha virt. eigenvalues -- 0.06644 0.07960 0.11382 0.14927 0.15045 Alpha virt. eigenvalues -- 0.15602 0.17103 0.18050 0.18822 0.20267 Alpha virt. eigenvalues -- 0.20426 0.22762 0.23663 0.23829 0.25409 Alpha virt. eigenvalues -- 0.25672 0.27756 0.30909 0.31386 0.36603 Alpha virt. eigenvalues -- 0.42503 0.46834 0.48531 0.48984 0.50901 Alpha virt. eigenvalues -- 0.52676 0.54171 0.59572 0.62428 0.63689 Alpha virt. eigenvalues -- 0.64297 0.65924 0.72229 0.72334 0.81730 Alpha virt. eigenvalues -- 0.87699 0.94046 0.95276 0.99670 1.03946 Alpha virt. eigenvalues -- 1.04926 1.06990 1.07252 1.08475 1.10614 Alpha virt. eigenvalues -- 1.17750 1.20675 1.22730 1.31402 1.33259 Alpha virt. eigenvalues -- 1.35312 1.36201 1.44481 1.49218 1.52881 Alpha virt. eigenvalues -- 1.55796 1.59448 1.62841 1.69201 1.74742 Alpha virt. eigenvalues -- 1.79888 1.80488 1.84453 1.98248 2.01365 Alpha virt. eigenvalues -- 2.04057 2.12979 2.13818 2.17742 2.19152 Alpha virt. eigenvalues -- 2.24142 2.24625 2.28864 2.31304 2.42587 Alpha virt. eigenvalues -- 2.43776 2.47087 2.49712 2.60388 2.63684 Alpha virt. eigenvalues -- 2.71182 2.73413 2.78573 2.82681 2.92538 Alpha virt. eigenvalues -- 2.95318 3.15718 3.20778 3.29519 3.38711 Alpha virt. eigenvalues -- 3.40264 3.43354 3.45689 3.47821 3.53695 Alpha virt. eigenvalues -- 3.56446 3.60811 3.81643 3.93606 4.19376 Alpha virt. eigenvalues -- 4.22486 4.46382 4.99750 5.04606 5.36892 Alpha virt. eigenvalues -- 5.37741 5.77340 5.81837 6.87964 6.89903 Alpha virt. eigenvalues -- 6.96153 6.97773 7.02632 7.04433 7.15204 Alpha virt. eigenvalues -- 7.17062 7.30805 7.33360 23.89639 23.96303 Alpha virt. eigenvalues -- 49.92336 49.96566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366971 -0.220098 -0.109885 0.011729 -0.107758 -0.024646 2 C -0.220098 5.366971 0.243153 -0.010802 0.486173 0.406557 3 O -0.109885 0.243153 8.115744 0.259915 -0.060743 -0.033244 4 H 0.011729 -0.010802 0.259915 0.491170 0.000961 -0.014205 5 H -0.107758 0.486173 -0.060743 0.000961 0.631710 -0.052939 6 H -0.024646 0.406557 -0.033244 -0.014205 -0.052939 0.604330 7 O 0.243153 -0.109885 0.017774 -0.003672 0.008583 -0.003276 8 H -0.010802 0.011729 -0.003672 0.000296 -0.000872 -0.000146 9 H 0.486173 -0.107758 0.008583 -0.000872 -0.001638 -0.002240 10 H 0.406557 -0.024646 -0.003276 -0.000146 -0.002240 0.008455 7 8 9 10 1 C 0.243153 -0.010802 0.486173 0.406557 2 C -0.109885 0.011729 -0.107758 -0.024646 3 O 0.017774 -0.003672 0.008583 -0.003276 4 H -0.003672 0.000296 -0.000872 -0.000146 5 H 0.008583 -0.000872 -0.001638 -0.002240 6 H -0.003276 -0.000146 -0.002240 0.008455 7 O 8.115744 0.259915 -0.060743 -0.033244 8 H 0.259915 0.491170 0.000961 -0.014205 9 H -0.060743 0.000961 0.631710 -0.052939 10 H -0.033244 -0.014205 -0.052939 0.604330 Mulliken charges: 1 1 C -0.041393 2 C -0.041393 3 O -0.434349 4 H 0.265626 5 H 0.098763 6 H 0.111353 7 O -0.434349 8 H 0.265626 9 H 0.098763 10 H 0.111353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168722 2 C 0.168722 3 O -0.168722 7 O -0.168722 Electronic spatial extent (au): = 312.5799 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.2652 Tot= 1.2652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9392 YY= -28.1982 ZZ= -25.4936 XY= 3.9554 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9378 YY= -4.3212 ZZ= -1.6166 XY= 3.9554 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.0392 XYY= -0.0000 XXY= -0.0000 XXZ= -7.5938 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.6384 XYZ= -4.3292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.6627 YYYY= -189.1128 ZZZZ= -88.6897 XXXY= -26.2295 XXXZ= 0.0000 YYYX= -34.8338 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.4079 XXZZ= -30.3308 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6637 N-N= 1.318236703576D+02 E-N=-8.047430685218D+02 KE= 2.294895819707D+02 Symmetry A KE= 1.158929498591D+02 Symmetry B KE= 1.135966321116D+02 B after Tr= 0.172163 0.035566 0.004164 Rot= 0.999275 -0.033990 0.017150 0.000000 Ang= -4.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.51065865 B2=1.42593433 B3=0.96150261 B4=1.09790269 B5=1.09533377 B6=1.42593433 B7=0.96150261 B8=1.09790269 B9=1.09533377 A1=109.21975913 A2=109.28444648 A3=108.84281669 A4=108.75630837 A5=109.21975913 A6=109.28444648 A7=108.84281669 A8=108.75630837 D1=-155.59845455 D2=120.50793326 D3=-121.50479019 D4=76.05383606 D5=-155.59845455 D6=-163.43823068 D7=-45.45095413 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O2 1,2-ethanediol aGa\\0, 1\C,-0.0321395382,0.0428900337,0.0052373769\C,-0.0535945026,0.00036633 13,1.5151449781\O,1.2601193938,0.2495596858,2.0104702958\H,1.348024959 8,-0.1375342878,2.8862089201\H,-0.7507720539,0.7652723237,1.8815499352 \H,-0.4173584906,-0.9821458752,1.8346783688\O,0.5480117081,-1.16183651 66,-0.4900879408\H,0.9115951577,-1.0025374014,-1.3658265651\H,-1.06162 71982,0.149157965,-0.3611675802\H,0.5419831451,0.9192675889,-0.3142960 138\\Version=ES64L-G16RevC.01\State=1-A\HF=-230.3352996\RMSD=6.664e-09 \RMSF=1.129e-05\Dipole=-0.4443963,0.2242163,0.\Quadrupole=-1.7217627,- 3.2441547,4.9659174,-1.0304138,-0.9164463,-1.8163951\PG=C02 [X(C2H6O2) ]\\@ The archive entry for this job was punched. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 8 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:25:49 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385336/Gau-533441.chk" ------------------------- C2H6O2 1,2-ethanediol aGa ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0321395382,0.0428900337,0.0052373769 C,0,-0.0535945026,0.0003663313,1.5151449781 O,0,1.2601193938,0.2495596858,2.0104702958 H,0,1.3480249598,-0.1375342878,2.8862089201 H,0,-0.7507720539,0.7652723237,1.8815499352 H,0,-0.4173584906,-0.9821458752,1.8346783688 O,0,0.5480117081,-1.1618365166,-0.4900879408 H,0,0.9115951577,-1.0025374014,-1.3658265651 H,0,-1.0616271982,0.149157965,-0.3611675802 H,0,0.5419831451,0.9192675889,-0.3142960138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4259 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9615 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9615 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.2198 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.8428 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 108.7563 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.3254 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 111.1855 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.4629 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2198 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 108.8428 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 108.7563 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.3254 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.1855 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.4629 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.2844 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.2844 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 76.0538 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -163.4382 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -45.451 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -163.4382 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -42.9303 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 75.057 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -45.451 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 75.057 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -166.9557 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -155.5985 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 84.8053 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -35.5768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -155.5985 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 84.8053 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -35.5768 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.032140 0.042890 0.005237 2 6 0 -0.053595 0.000366 1.515145 3 8 0 1.260119 0.249560 2.010470 4 1 0 1.348025 -0.137534 2.886209 5 1 0 -0.750772 0.765272 1.881550 6 1 0 -0.417358 -0.982146 1.834678 7 8 0 0.548012 -1.161837 -0.490088 8 1 0 0.911595 -1.002537 -1.365827 9 1 0 -1.061627 0.149158 -0.361168 10 1 0 0.541983 0.919268 -0.314296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510659 0.000000 3 O 2.394495 1.425934 0.000000 4 H 3.199594 1.965546 0.961503 0.000000 5 H 2.135139 1.097903 2.079967 2.495866 0.000000 6 H 2.132123 1.095334 2.088524 2.221635 1.779559 7 O 1.425934 2.394495 2.958366 3.617817 3.320430 8 H 1.965546 3.199594 3.617817 4.361021 4.053896 9 H 1.097903 2.135139 3.320430 4.053896 2.346489 10 H 1.095334 2.132123 2.523642 3.465511 2.552777 6 7 8 9 10 6 H 0.000000 7 O 2.523642 0.000000 8 H 3.465511 0.961503 0.000000 9 H 2.552777 2.079967 2.495866 0.000000 10 H 3.025525 2.088524 2.221635 1.779559 0.000000 Stoichiometry C2H6O2 Framework group C2[X(C2H6O2)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657364 -0.372014 0.526433 2 6 0 0.657364 0.372014 0.526433 3 8 0 0.657364 1.325087 -0.534200 4 1 0 1.564575 1.518793 -0.787050 5 1 0 0.778696 0.877573 1.493428 6 1 0 1.471401 -0.351326 0.408624 7 8 0 -0.657364 -1.325087 -0.534200 8 1 0 -1.564575 -1.518793 -0.787050 9 1 0 -0.778696 -0.877573 1.493428 10 1 0 -1.471401 0.351326 0.408624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7168468 5.0208217 4.4335592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8236703576 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-04 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385336/Gau-533441.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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=81780435. 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) = -230.335299619 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 144 NOA= 17 NOB= 17 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.27274102D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=81784972. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.20D-14 5.56D-09 XBig12= 2.09D+01 1.34D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.20D-14 5.56D-09 XBig12= 2.28D+00 3.38D-01. 18 vectors produced by pass 2 Test12= 1.20D-14 5.56D-09 XBig12= 3.27D-02 3.66D-02. 18 vectors produced by pass 3 Test12= 1.20D-14 5.56D-09 XBig12= 3.51D-04 3.78D-03. 18 vectors produced by pass 4 Test12= 1.20D-14 5.56D-09 XBig12= 2.20D-06 2.12D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 5.56D-09 XBig12= 4.62D-09 1.20D-05. 7 vectors produced by pass 6 Test12= 1.20D-14 5.56D-09 XBig12= 7.41D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 5.56D-09 XBig12= 1.25D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 118 with 18 vectors. Isotropic polarizability for W= 0.000000 36.18 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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12493 -19.12493 -10.22005 -10.21980 -1.03314 Alpha occ. eigenvalues -- -1.01668 -0.75048 -0.61467 -0.53675 -0.52492 Alpha occ. eigenvalues -- -0.44039 -0.42940 -0.42524 -0.36301 -0.33182 Alpha occ. eigenvalues -- -0.28308 -0.28302 Alpha virt. eigenvalues -- -0.00143 0.00678 0.02645 0.03928 0.05530 Alpha virt. eigenvalues -- 0.06644 0.07960 0.11382 0.14927 0.15045 Alpha virt. eigenvalues -- 0.15602 0.17103 0.18050 0.18822 0.20267 Alpha virt. eigenvalues -- 0.20426 0.22762 0.23663 0.23829 0.25409 Alpha virt. eigenvalues -- 0.25672 0.27756 0.30909 0.31386 0.36603 Alpha virt. eigenvalues -- 0.42503 0.46834 0.48531 0.48984 0.50901 Alpha virt. eigenvalues -- 0.52676 0.54171 0.59572 0.62428 0.63689 Alpha virt. eigenvalues -- 0.64297 0.65924 0.72229 0.72334 0.81730 Alpha virt. eigenvalues -- 0.87699 0.94046 0.95276 0.99670 1.03946 Alpha virt. eigenvalues -- 1.04926 1.06990 1.07252 1.08475 1.10614 Alpha virt. eigenvalues -- 1.17750 1.20675 1.22730 1.31402 1.33259 Alpha virt. eigenvalues -- 1.35312 1.36201 1.44481 1.49218 1.52881 Alpha virt. eigenvalues -- 1.55796 1.59448 1.62841 1.69201 1.74742 Alpha virt. eigenvalues -- 1.79888 1.80488 1.84453 1.98248 2.01365 Alpha virt. eigenvalues -- 2.04057 2.12979 2.13818 2.17742 2.19152 Alpha virt. eigenvalues -- 2.24142 2.24625 2.28864 2.31304 2.42587 Alpha virt. eigenvalues -- 2.43776 2.47087 2.49712 2.60388 2.63684 Alpha virt. eigenvalues -- 2.71182 2.73413 2.78573 2.82681 2.92538 Alpha virt. eigenvalues -- 2.95318 3.15718 3.20778 3.29519 3.38711 Alpha virt. eigenvalues -- 3.40264 3.43354 3.45689 3.47821 3.53695 Alpha virt. eigenvalues -- 3.56446 3.60811 3.81643 3.93606 4.19376 Alpha virt. eigenvalues -- 4.22486 4.46382 4.99750 5.04606 5.36892 Alpha virt. eigenvalues -- 5.37741 5.77340 5.81837 6.87964 6.89903 Alpha virt. eigenvalues -- 6.96153 6.97773 7.02632 7.04433 7.15204 Alpha virt. eigenvalues -- 7.17062 7.30805 7.33360 23.89639 23.96303 Alpha virt. eigenvalues -- 49.92336 49.96566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366970 -0.220098 -0.109885 0.011729 -0.107758 -0.024646 2 C -0.220098 5.366970 0.243153 -0.010802 0.486173 0.406557 3 O -0.109885 0.243153 8.115744 0.259915 -0.060743 -0.033244 4 H 0.011729 -0.010802 0.259915 0.491170 0.000961 -0.014205 5 H -0.107758 0.486173 -0.060743 0.000961 0.631710 -0.052939 6 H -0.024646 0.406557 -0.033244 -0.014205 -0.052939 0.604330 7 O 0.243153 -0.109885 0.017774 -0.003672 0.008583 -0.003276 8 H -0.010802 0.011729 -0.003672 0.000296 -0.000872 -0.000146 9 H 0.486173 -0.107758 0.008583 -0.000872 -0.001638 -0.002240 10 H 0.406557 -0.024646 -0.003276 -0.000146 -0.002240 0.008455 7 8 9 10 1 C 0.243153 -0.010802 0.486173 0.406557 2 C -0.109885 0.011729 -0.107758 -0.024646 3 O 0.017774 -0.003672 0.008583 -0.003276 4 H -0.003672 0.000296 -0.000872 -0.000146 5 H 0.008583 -0.000872 -0.001638 -0.002240 6 H -0.003276 -0.000146 -0.002240 0.008455 7 O 8.115744 0.259915 -0.060743 -0.033244 8 H 0.259915 0.491170 0.000961 -0.014205 9 H -0.060743 0.000961 0.631710 -0.052939 10 H -0.033244 -0.014205 -0.052939 0.604330 Mulliken charges: 1 1 C -0.041393 2 C -0.041393 3 O -0.434349 4 H 0.265626 5 H 0.098763 6 H 0.111353 7 O -0.434349 8 H 0.265626 9 H 0.098763 10 H 0.111353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168722 2 C 0.168722 3 O -0.168722 7 O -0.168722 APT charges: 1 1 C 0.478672 2 C 0.478672 3 O -0.618685 4 H 0.250571 5 H -0.065670 6 H -0.044888 7 O -0.618685 8 H 0.250571 9 H -0.065670 10 H -0.044888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368114 2 C 0.368114 3 O -0.368114 7 O -0.368114 Electronic spatial extent (au): = 312.5799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.2652 Tot= 1.2652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9392 YY= -28.1982 ZZ= -25.4936 XY= 3.9554 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9378 YY= -4.3212 ZZ= -1.6166 XY= 3.9554 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.0392 XYY= -0.0000 XXY= -0.0000 XXZ= -7.5938 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.6384 XYZ= -4.3292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.6627 YYYY= -189.1128 ZZZZ= -88.6897 XXXY= -26.2295 XXXZ= 0.0000 YYYX= -34.8338 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.4079 XXZZ= -30.3308 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.6637 N-N= 1.318236703576D+02 E-N=-8.047430692036D+02 KE= 2.294895821021D+02 Symmetry A KE= 1.158929499326D+02 Symmetry B KE= 1.135966321695D+02 Exact polarizability: 36.329 3.175 36.000 0.000 -0.000 36.209 Approx polarizability: 47.097 1.021 45.193 -0.000 0.000 47.632 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 --- -6.2856 -3.3793 -0.9655 0.0006 0.0010 0.0010 Low frequencies --- 65.1330 74.7662 161.6791 Diagonal vibrational polarizability: 1.6328486 917.3213834 529.5470520 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 B A A Frequencies -- 65.1323 74.7661 161.6790 Red. masses -- 1.1006 1.0522 3.6940 Frc consts -- 0.0028 0.0035 0.0569 IR Inten -- 143.9680 106.8134 8.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.02 -0.01 -0.05 0.08 -0.13 2 6 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.05 -0.08 -0.13 3 8 -0.02 -0.04 -0.04 0.01 -0.03 -0.02 0.04 0.23 0.13 4 1 0.00 0.53 0.46 0.04 0.51 0.48 0.04 0.10 -0.00 5 1 0.02 0.01 -0.01 0.01 -0.03 -0.01 0.26 -0.33 -0.03 6 1 0.02 0.00 -0.01 -0.01 -0.04 -0.02 -0.07 -0.16 -0.43 7 8 -0.02 -0.04 0.04 -0.01 0.03 -0.02 -0.04 -0.23 0.13 8 1 0.00 0.53 -0.46 -0.04 -0.51 0.48 -0.04 -0.10 -0.00 9 1 0.02 0.01 0.01 -0.01 0.03 -0.01 -0.26 0.33 -0.03 10 1 0.02 0.00 0.01 0.01 0.04 -0.02 0.07 0.16 -0.43 4 5 6 A B A Frequencies -- 328.8106 495.5256 880.8158 Red. masses -- 2.6736 2.2050 2.7062 Frc consts -- 0.1703 0.3190 1.2370 IR Inten -- 5.9359 16.2699 18.3371 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.14 -0.00 0.13 0.04 -0.12 -0.15 -0.07 0.16 2 6 -0.06 0.14 -0.00 0.13 0.04 0.12 0.15 0.07 0.16 3 8 0.16 0.12 -0.02 -0.10 -0.06 0.04 0.02 0.07 -0.11 4 1 0.22 0.02 0.12 -0.18 0.04 -0.18 0.02 0.14 -0.11 5 1 -0.40 0.21 0.00 -0.20 0.17 0.10 0.59 0.16 0.04 6 1 0.11 0.29 0.28 0.36 0.26 0.33 0.04 -0.00 -0.14 7 8 -0.16 -0.12 -0.02 -0.10 -0.06 -0.04 -0.02 -0.07 -0.11 8 1 -0.22 -0.02 0.12 -0.18 0.04 0.18 -0.02 -0.14 -0.11 9 1 0.40 -0.21 0.00 -0.20 0.17 -0.10 -0.59 -0.16 0.04 10 1 -0.11 -0.29 0.28 0.36 0.26 -0.33 -0.04 0.00 -0.14 7 8 9 B A B Frequencies -- 903.1667 1028.0227 1082.7484 Red. masses -- 2.1631 1.6755 3.2515 Frc consts -- 1.0396 1.0433 2.2459 IR Inten -- 41.4679 70.3191 34.3137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 -0.04 0.15 -0.01 0.06 -0.02 0.06 0.25 2 6 0.01 0.16 0.04 -0.15 0.01 0.06 -0.02 0.06 -0.25 3 8 -0.01 -0.11 0.08 -0.01 0.02 -0.05 0.01 -0.08 0.14 4 1 -0.07 -0.01 -0.04 0.18 -0.33 0.34 0.01 -0.11 0.16 5 1 0.47 -0.02 0.08 0.19 -0.12 0.07 -0.23 0.28 -0.32 6 1 -0.35 -0.22 -0.22 -0.27 -0.07 -0.28 0.23 0.28 0.07 7 8 -0.01 -0.11 -0.08 0.01 -0.02 -0.05 0.01 -0.08 -0.14 8 1 -0.07 -0.01 0.04 -0.18 0.33 0.34 0.01 -0.11 -0.16 9 1 0.47 -0.02 -0.08 -0.19 0.12 0.07 -0.23 0.28 0.32 10 1 -0.35 -0.22 0.22 0.27 0.07 -0.28 0.23 0.28 -0.07 10 11 12 A B A Frequencies -- 1094.9852 1190.5464 1275.2032 Red. masses -- 3.0214 1.0708 1.1651 Frc consts -- 2.1344 0.8942 1.1163 IR Inten -- 52.5061 30.8741 27.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.22 0.10 -0.00 0.03 -0.03 -0.04 0.04 -0.03 2 6 -0.03 -0.22 0.10 -0.00 0.03 0.03 0.04 -0.04 -0.03 3 8 -0.02 0.11 -0.10 -0.02 -0.01 -0.02 -0.03 0.02 0.01 4 1 -0.00 0.08 -0.09 0.15 -0.33 0.34 0.13 -0.30 0.33 5 1 -0.33 -0.02 0.02 0.03 -0.15 0.13 0.14 0.37 -0.27 6 1 -0.05 -0.29 0.45 0.18 0.30 -0.30 0.17 0.06 0.13 7 8 0.02 -0.11 -0.10 -0.02 -0.01 0.02 0.03 -0.02 0.01 8 1 0.00 -0.08 -0.09 0.15 -0.33 -0.34 -0.13 0.30 0.33 9 1 0.33 0.02 0.02 0.03 -0.15 -0.13 -0.14 -0.37 -0.27 10 1 0.05 0.29 0.45 0.18 0.30 0.30 -0.17 -0.06 0.13 13 14 15 B A B Frequencies -- 1303.9112 1313.7794 1421.9418 Red. masses -- 1.1289 1.1202 1.3114 Frc consts -- 1.1308 1.1392 1.5623 IR Inten -- 40.0395 15.5653 4.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.05 0.03 0.02 -0.08 -0.05 -0.06 2 6 0.03 -0.03 0.02 0.05 -0.03 0.02 -0.08 -0.05 0.06 3 8 -0.04 0.03 -0.00 -0.01 0.00 -0.03 0.03 -0.01 0.01 4 1 0.11 -0.27 0.29 0.07 -0.15 0.14 -0.06 0.16 -0.16 5 1 0.24 0.36 -0.22 -0.14 -0.33 0.21 0.35 0.30 -0.20 6 1 -0.07 -0.20 0.22 0.36 0.35 -0.14 0.20 0.31 -0.19 7 8 -0.04 0.03 0.00 0.01 -0.00 -0.03 0.03 -0.01 -0.01 8 1 0.11 -0.27 -0.29 -0.07 0.15 0.14 -0.06 0.16 0.16 9 1 0.24 0.36 0.22 0.14 0.33 0.21 0.35 0.30 0.20 10 1 -0.07 -0.20 -0.22 -0.36 -0.35 -0.14 0.20 0.31 0.19 16 17 18 A A B Frequencies -- 1462.1235 1497.2138 1498.6933 Red. masses -- 1.5705 1.0904 1.0809 Frc consts -- 1.9781 1.4401 1.4304 IR Inten -- 0.5533 0.4534 11.4049 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.03 0.04 -0.02 -0.04 -0.04 0.01 0.04 2 6 -0.12 -0.09 0.03 -0.04 0.02 -0.04 -0.04 0.01 -0.04 3 8 0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 4 1 -0.09 0.22 -0.22 0.00 -0.00 0.01 0.00 -0.00 0.01 5 1 0.26 0.19 -0.18 0.39 -0.29 0.08 0.38 -0.31 0.10 6 1 0.25 0.38 -0.15 0.08 0.04 0.49 0.15 0.12 0.46 7 8 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 1 0.09 -0.22 -0.22 -0.00 0.00 0.01 0.00 -0.00 -0.01 9 1 -0.26 -0.19 -0.18 -0.39 0.29 0.08 0.38 -0.31 -0.10 10 1 -0.25 -0.38 -0.15 -0.08 -0.04 0.49 0.15 0.12 -0.46 19 20 21 B A A Frequencies -- 2977.4478 2993.6659 3027.4662 Red. masses -- 1.0625 1.0603 1.1027 Frc consts -- 5.5495 5.5989 5.9548 IR Inten -- 10.5736 100.5999 15.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.03 0.01 -0.04 0.03 -0.05 0.03 2 6 -0.02 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.05 0.03 3 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 5 1 0.07 0.32 0.57 0.07 0.30 0.53 -0.05 -0.16 -0.30 6 1 0.18 -0.17 -0.04 0.25 -0.23 -0.05 0.46 -0.40 -0.07 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 0.01 -0.00 -0.00 9 1 0.07 0.32 -0.57 -0.07 -0.30 0.53 0.05 0.16 -0.30 10 1 0.18 -0.17 0.04 -0.25 0.23 -0.05 -0.46 0.40 -0.07 22 23 24 B B A Frequencies -- 3043.9155 3855.6326 3855.7855 Red. masses -- 1.1003 1.0668 1.0670 Frc consts -- 6.0064 9.3438 9.3462 IR Inten -- 61.3820 59.7422 16.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.04 0.05 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.04 -0.01 0.01 4 1 -0.01 -0.00 -0.00 0.66 0.14 -0.19 0.66 0.14 -0.19 5 1 -0.04 -0.11 -0.20 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.50 -0.43 -0.08 0.01 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.04 0.01 0.01 8 1 -0.01 -0.00 0.00 0.66 0.14 0.19 -0.66 -0.14 -0.19 9 1 -0.04 -0.11 0.20 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.50 -0.43 0.08 0.01 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 107.959427 359.451366 407.063741 X 0.559991 0.000000 0.828499 Y 0.828499 0.000000 -0.559991 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.80228 0.24096 0.21278 Rotational constants (GHZ): 16.71685 5.02082 4.43356 Zero-point vibrational energy 220310.1 (Joules/Mol) 52.65539 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.71 107.57 232.62 473.09 712.95 (Kelvin) 1267.30 1299.46 1479.10 1557.83 1575.44 1712.93 1834.73 1876.04 1890.24 2045.86 2103.67 2154.16 2156.29 4283.88 4307.22 4355.85 4379.52 5547.40 5547.62 Zero-point correction= 0.083912 (Hartree/Particle) Thermal correction to Energy= 0.089838 Thermal correction to Enthalpy= 0.090783 Thermal correction to Gibbs Free Energy= 0.055311 Sum of electronic and zero-point Energies= -230.251388 Sum of electronic and thermal Energies= -230.245461 Sum of electronic and thermal Enthalpies= -230.244517 Sum of electronic and thermal Free Energies= -230.279989 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.374 17.610 74.657 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.895 Vibrational 54.597 11.648 13.467 Vibration 1 0.597 1.971 4.295 Vibration 2 0.599 1.966 4.024 Vibration 3 0.622 1.889 2.530 Vibration 4 0.712 1.618 1.266 Vibration 5 0.851 1.260 0.669 Q Log10(Q) Ln(Q) Total Bot 0.362093D-25 -25.441180 -58.580482 Total V=0 0.143050D+14 13.155488 30.291631 Vib (Bot) 0.838099D-37 -37.076705 -85.372268 Vib (Bot) 1 0.316854D+01 0.500859 1.153269 Vib (Bot) 2 0.275666D+01 0.440383 1.014020 Vib (Bot) 3 0.124976D+01 0.096828 0.222954 Vib (Bot) 4 0.568663D+00 -0.245145 -0.564467 Vib (Bot) 5 0.332989D+00 -0.477571 -1.099647 Vib (V=0) 0.331103D+02 1.519963 3.499845 Vib (V=0) 1 0.370774D+01 0.569110 1.310423 Vib (V=0) 2 0.330164D+01 0.518730 1.194419 Vib (V=0) 3 0.184607D+01 0.266248 0.613060 Vib (V=0) 4 0.125722D+01 0.099410 0.228901 Vib (V=0) 5 0.110073D+01 0.041682 0.095977 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.224956D+05 4.352097 10.021074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010802 0.000027379 0.000018852 2 6 -0.000028440 -0.000007580 -0.000018852 3 8 0.000024192 0.000006769 0.000005481 4 1 -0.000002006 -0.000001511 0.000001696 5 1 0.000003283 -0.000000052 0.000000653 6 1 0.000002554 0.000001547 0.000001049 7 8 0.000008930 -0.000023480 -0.000005481 8 1 0.000000024 0.000002512 -0.000001696 9 1 0.000001992 -0.000002609 -0.000000653 10 1 0.000000274 -0.000002973 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028440 RMS 0.000011294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023689 RMS 0.000005890 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 --- 0.00015 0.00019 0.00347 0.04789 0.04846 Eigenvalues --- 0.05673 0.06293 0.10072 0.10175 0.12275 Eigenvalues --- 0.12993 0.15702 0.16034 0.21862 0.24286 Eigenvalues --- 0.29653 0.31235 0.31770 0.32191 0.32414 Eigenvalues --- 0.36994 0.37940 0.53461 0.53492 Angle between quadratic step and forces= 81.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017172 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00001 0.00000 -0.00005 -0.00005 2.85468 R2 2.69463 0.00002 0.00000 0.00010 0.00010 2.69473 R3 2.07474 -0.00000 0.00000 -0.00001 -0.00001 2.07472 R4 2.06988 -0.00000 0.00000 -0.00001 -0.00001 2.06987 R5 2.69463 0.00002 0.00000 0.00010 0.00010 2.69473 R6 2.07474 -0.00000 0.00000 -0.00001 -0.00001 2.07472 R7 2.06988 -0.00000 0.00000 -0.00001 -0.00001 2.06987 R8 1.81698 0.00000 0.00000 0.00000 0.00000 1.81698 R9 1.81698 0.00000 0.00000 0.00000 0.00000 1.81698 A1 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A2 1.89967 0.00000 0.00000 0.00004 0.00004 1.89971 A3 1.89816 0.00000 0.00000 0.00003 0.00003 1.89819 A4 1.92554 -0.00000 0.00000 -0.00006 -0.00006 1.92549 A5 1.94055 -0.00000 0.00000 -0.00003 -0.00003 1.94052 A6 1.89303 0.00000 0.00000 0.00002 0.00002 1.89306 A7 1.90624 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A8 1.89967 0.00000 0.00000 0.00004 0.00004 1.89971 A9 1.89816 0.00000 0.00000 0.00003 0.00003 1.89819 A10 1.92554 -0.00000 0.00000 -0.00006 -0.00006 1.92549 A11 1.94055 -0.00000 0.00000 -0.00003 -0.00003 1.94052 A12 1.89303 0.00000 0.00000 0.00002 0.00002 1.89306 A13 1.90737 -0.00000 0.00000 -0.00004 -0.00004 1.90733 A14 1.90737 -0.00000 0.00000 -0.00004 -0.00004 1.90733 D1 1.32739 0.00000 0.00000 0.00002 0.00002 1.32741 D2 -2.85254 -0.00000 0.00000 -0.00002 -0.00002 -2.85256 D3 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D4 -2.85254 -0.00000 0.00000 -0.00002 -0.00002 -2.85256 D5 -0.74928 -0.00000 0.00000 -0.00007 -0.00007 -0.74934 D6 1.30999 -0.00000 0.00000 0.00000 0.00000 1.30999 D7 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D8 1.30999 -0.00000 0.00000 0.00000 0.00000 1.30999 D9 -2.91393 0.00000 0.00000 0.00007 0.00007 -2.91386 D10 -2.71571 -0.00000 0.00000 0.00049 0.00049 -2.71522 D11 1.48013 -0.00000 0.00000 0.00048 0.00048 1.48061 D12 -0.62093 0.00000 0.00000 0.00051 0.00051 -0.62043 D13 -2.71571 -0.00000 0.00000 0.00049 0.00049 -2.71522 D14 1.48013 -0.00000 0.00000 0.00048 0.00048 1.48061 D15 -0.62093 0.00000 0.00000 0.00051 0.00051 -0.62043 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.470650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4259 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4259 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9615 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9615 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.2198 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8428 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.7563 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.3254 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.1855 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.4629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2198 -DE/DX = 0.0 ! ! A8 A(1,2,5) 108.8428 -DE/DX = 0.0 ! ! A9 A(1,2,6) 108.7563 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.3254 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.1855 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.4629 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2844 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.2844 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 76.0538 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -163.4382 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -45.451 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -163.4382 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -42.9303 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 75.057 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -45.451 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 75.057 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -166.9557 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -155.5985 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 84.8053 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -35.5768 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -155.5985 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 84.8053 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -35.5768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.497757D+00 0.126517D+01 0.422016D+01 x -0.444397D+00 -0.112954D+01 -0.376775D+01 y 0.224217D+00 0.569902D+00 0.190099D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361792D+02 0.536121D+01 0.596515D+01 aniso 0.550734D+01 0.816103D+00 0.908037D+00 xx 0.356122D+02 0.527718D+01 0.587165D+01 yx -0.118211D+01 -0.175170D+00 -0.194903D+00 yy 0.338657D+02 0.501837D+01 0.558369D+01 zx 0.591925D+00 0.877142D-01 0.975952D-01 zy 0.117319D+01 0.173849D+00 0.193433D+00 zz 0.390599D+02 0.578807D+01 0.644010D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02910823 0.03572084 0.09073362 6 2.53599966 -1.32992372 0.09073362 8 4.06480232 -0.37780682 -1.91357214 1 5.28182389 -1.63953296 -2.39138971 1 3.46816607 -1.01949772 1.91808919 1 2.18892485 -3.35831804 -0.13189213 8 -1.49969444 -0.91639606 -1.91357214 1 -2.71671601 0.34533008 -2.39138971 1 -0.90305819 -0.27470516 1.91808919 1 0.37618303 2.06411516 -0.13189213 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.497757D+00 0.126517D+01 0.422016D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.497757D+00 0.126517D+01 0.422016D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361792D+02 0.536121D+01 0.596515D+01 aniso 0.550734D+01 0.816103D+00 0.908037D+00 xx 0.389418D+02 0.577058D+01 0.642064D+01 yx -0.154800D+01 -0.229390D+00 -0.255231D+00 yy 0.333873D+02 0.494748D+01 0.550482D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.362086D+02 0.536556D+01 0.596999D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O2 1,2-ethanediol aGa\\0,1\C,-0.0321395382,0.04289003 37,0.0052373769\C,-0.0535945026,0.0003663313,1.5151449781\O,1.26011939 38,0.2495596858,2.0104702958\H,1.3480249598,-0.1375342878,2.8862089201 \H,-0.7507720539,0.7652723237,1.8815499352\H,-0.4173584906,-0.98214587 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DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 3 minutes 57.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 17:26:05 2026.