Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198894/Gau-1541462.inp" -scrdir="/scratch/webmo-1704971/198894/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1541463. 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). 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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 21-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ----------------------------- C3H5O2(+1) ethoxyoxomethylium ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 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 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.17 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 144.73561 A7 109.47122 A8 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 180. D6 60. D7 -60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 L(6,7,8,9,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,7,8,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(9,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(10,1,6,7) 60.0 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= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.414214 0.000000 -2.000000 8 8 0 -1.414214 0.000000 -3.170000 9 1 0 0.513831 -0.889981 -0.363333 10 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.449490 3.812034 4.604212 4.103507 4.103507 8 O 3.471153 4.917733 5.630406 5.228907 5.228907 9 H 1.090000 2.163046 2.488748 3.059760 2.488748 10 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 O 2.670000 1.170000 0.000000 9 H 2.127933 2.681063 3.519489 0.000000 10 H 2.127933 2.681063 3.519489 1.779963 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771411 -0.695812 0.000000 2 6 0 -0.771411 -2.235812 0.000000 3 1 0 -1.799073 -2.599145 0.000000 4 1 0 -0.257580 -2.599145 -0.889981 5 1 0 -0.257580 -2.599145 0.889981 6 8 0 0.642802 -0.195812 -0.000000 7 6 0 0.642802 1.304188 -0.000000 8 8 0 0.642802 2.474188 -0.000000 9 1 0 -1.285242 -0.332479 0.889981 10 1 0 -1.285242 -0.332479 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 27.5492054 2.1847192 2.0773302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 158.1254881260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.15D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.471235190 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.53409 -19.51073 -10.68228 -10.46047 -10.35604 Alpha occ. eigenvalues -- -1.43850 -1.33238 -0.98650 -0.87497 -0.83744 Alpha occ. eigenvalues -- -0.80226 -0.76288 -0.75414 -0.70233 -0.68128 Alpha occ. eigenvalues -- -0.60948 -0.59822 -0.57331 -0.55071 Alpha virt. eigenvalues -- -0.33541 -0.32963 -0.31988 -0.14563 -0.13139 Alpha virt. eigenvalues -- -0.11894 -0.11499 -0.10511 -0.07824 -0.07063 Alpha virt. eigenvalues -- -0.06915 -0.06037 -0.04389 -0.03464 -0.01929 Alpha virt. eigenvalues -- -0.00722 0.00579 0.00714 0.02727 0.03858 Alpha virt. eigenvalues -- 0.05529 0.06405 0.07195 0.09504 0.10116 Alpha virt. eigenvalues -- 0.10176 0.11677 0.13411 0.15029 0.15695 Alpha virt. eigenvalues -- 0.23461 0.25404 0.25526 0.28272 0.30914 Alpha virt. eigenvalues -- 0.31470 0.32324 0.35558 0.36163 0.38612 Alpha virt. eigenvalues -- 0.39237 0.40991 0.43655 0.43878 0.47004 Alpha virt. eigenvalues -- 0.48782 0.51717 0.53367 0.53724 0.57461 Alpha virt. eigenvalues -- 0.58336 0.66071 0.68695 0.71737 0.74657 Alpha virt. eigenvalues -- 0.80465 0.80514 0.83279 0.83485 0.87061 Alpha virt. eigenvalues -- 0.87923 0.93193 0.94924 0.99490 1.00964 Alpha virt. eigenvalues -- 1.08701 1.10426 1.11167 1.21796 1.23783 Alpha virt. eigenvalues -- 1.27744 1.30257 1.31858 1.41489 1.41874 Alpha virt. eigenvalues -- 1.51929 1.52702 1.55354 1.57404 1.61085 Alpha virt. eigenvalues -- 1.69241 1.80994 1.86805 1.93993 1.94559 Alpha virt. eigenvalues -- 1.99820 2.00508 2.03370 2.05059 2.08258 Alpha virt. eigenvalues -- 2.16685 2.16760 2.22416 2.24259 2.26579 Alpha virt. eigenvalues -- 2.43412 2.44540 2.47473 2.48786 2.50067 Alpha virt. eigenvalues -- 2.52802 2.59913 2.62718 2.84710 2.88067 Alpha virt. eigenvalues -- 2.95423 2.97194 3.00378 3.03772 3.08882 Alpha virt. eigenvalues -- 3.09281 3.11532 3.19094 3.21399 3.23896 Alpha virt. eigenvalues -- 3.26446 3.28741 3.37292 3.40644 3.52801 Alpha virt. eigenvalues -- 3.73808 3.97842 4.04524 4.05492 4.19398 Alpha virt. eigenvalues -- 4.65694 4.70280 4.71136 4.90406 5.12767 Alpha virt. eigenvalues -- 5.62930 6.37725 6.38848 6.53881 6.60795 Alpha virt. eigenvalues -- 6.65179 6.73139 6.83234 6.83351 6.95442 Alpha virt. eigenvalues -- 7.15741 23.58115 23.66736 23.82023 49.53176 Alpha virt. eigenvalues -- 49.69424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147021 0.191697 -0.019299 -0.034030 -0.034030 0.090866 2 C 0.191697 5.092949 0.389954 0.408281 0.408281 -0.031049 3 H -0.019299 0.389954 0.476495 -0.017955 -0.017955 0.005775 4 H -0.034030 0.408281 -0.017955 0.498699 -0.023012 -0.000058 5 H -0.034030 0.408281 -0.017955 -0.023012 0.498699 -0.000058 6 O 0.090866 -0.031049 0.005775 -0.000058 -0.000058 7.881114 7 C -0.150280 0.020348 0.000903 -0.001354 -0.001354 0.282289 8 O 0.025307 -0.003970 -0.000005 0.000024 0.000024 -0.067948 9 H 0.424157 -0.037842 -0.002395 0.005720 -0.006069 -0.029362 10 H 0.424157 -0.037842 -0.002395 -0.006069 0.005720 -0.029362 7 8 9 10 1 C -0.150280 0.025307 0.424157 0.424157 2 C 0.020348 -0.003970 -0.037842 -0.037842 3 H 0.000903 -0.000005 -0.002395 -0.002395 4 H -0.001354 0.000024 0.005720 -0.006069 5 H -0.001354 0.000024 -0.006069 0.005720 6 O 0.282289 -0.067948 -0.029362 -0.029362 7 C 5.007582 0.340569 -0.003046 -0.003046 8 O 0.340569 7.544247 0.000777 0.000777 9 H -0.003046 0.000777 0.496755 -0.036000 10 H -0.003046 0.000777 -0.036000 0.496755 Mulliken charges: 1 1 C -0.065566 2 C -0.400807 3 H 0.186878 4 H 0.169754 5 H 0.169754 6 O -0.102208 7 C 0.507388 8 O 0.160198 9 H 0.187304 10 H 0.187304 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309042 2 C 0.125580 6 O -0.102208 7 C 0.507388 8 O 0.160198 Electronic spatial extent (au): = 543.6824 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 1.0716 Z= 0.0000 Tot= 1.2036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0128 YY= -14.7737 ZZ= -26.1117 XY= 5.8810 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7134 YY= 6.5257 ZZ= -4.8123 XY= 5.8810 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4379 YYY= 4.0803 ZZZ= 0.0000 XYY= -0.4179 XXY= 1.7351 XXZ= -0.0000 XZZ= 0.7991 YZZ= 2.7656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.1729 YYYY= -431.9984 ZZZZ= -35.0117 XXXY= -66.3343 XXXZ= 0.0000 YYYX= -56.8943 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -87.4588 XXZZ= -24.8559 YYZZ= -83.7451 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -26.8991 N-N= 1.581254881260D+02 E-N=-9.327111749948D+02 KE= 2.658508113107D+02 Symmetry A' KE= 2.526864899613D+02 Symmetry A" KE= 1.316432134944D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043913339 0.000000000 0.021791432 2 6 -0.025107422 0.000000000 -0.015424065 3 1 0.002255260 0.000000000 -0.004577817 4 1 0.001647201 0.000022116 0.003220616 5 1 0.001647201 -0.000022116 0.003220616 6 8 -0.009861863 0.000000002 -0.139509165 7 6 0.000588453 -0.000000000 0.027962494 8 8 -0.002345518 -0.000000002 0.111570861 9 1 -0.006368325 -0.001107466 -0.004127486 10 1 -0.006368325 0.001107466 -0.004127486 ------------------------------------------------------------------- Cartesian Forces: Max 0.139509165 RMS 0.034754977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139533078 RMS 0.030393005 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00369 0.04734 0.04734 0.05007 Eigenvalues --- 0.05720 0.05720 0.05774 0.10955 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.22065 0.25000 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 1.21467 RFO step: Lambda=-6.53586675D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.06793918 RMS(Int)= 0.01233759 Iteration 2 RMS(Cart)= 0.01597674 RMS(Int)= 0.00041122 Iteration 3 RMS(Cart)= 0.00004169 RMS(Int)= 0.00041032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041032 ClnCor: largest displacement from symmetrization is 5.94D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01356 0.00000 -0.02944 -0.02944 2.88074 R2 2.83459 0.01095 0.00000 0.02141 0.02141 2.85600 R3 2.05980 -0.00072 0.00000 -0.00133 -0.00045 2.05935 R4 2.05980 -0.00072 0.00000 -0.00133 -0.00045 2.05935 R5 2.05980 0.00060 0.00000 0.00110 0.00110 2.06091 R6 2.05980 0.00032 0.00000 0.00058 0.00103 2.06084 R7 2.05980 0.00032 0.00000 0.00058 0.00103 2.06084 R8 2.83459 -0.13953 0.00000 -0.27288 -0.27288 2.56171 R9 2.21098 -0.11157 0.00000 -0.06633 -0.06635 2.14463 A1 1.91063 -0.01989 0.00000 -0.05766 -0.05745 1.85319 A2 1.91063 0.00934 0.00000 0.03292 0.03138 1.94201 A3 1.91063 0.00934 0.00000 0.03292 0.03138 1.94201 A4 1.91063 0.00139 0.00000 -0.00921 -0.00856 1.90207 A5 1.91063 0.00139 0.00000 -0.00921 -0.00856 1.90207 A6 1.91063 -0.00158 0.00000 0.01024 0.00997 1.92060 A7 1.91063 -0.00986 0.00000 -0.03670 -0.03654 1.87409 A8 1.91063 0.00573 0.00000 0.02103 0.02027 1.93091 A9 1.91063 0.00573 0.00000 0.02103 0.02027 1.93091 A10 1.91063 0.00057 0.00000 -0.00145 -0.00104 1.90959 A11 1.91063 0.00057 0.00000 -0.00145 -0.00104 1.90959 A12 1.91063 -0.00274 0.00000 -0.00246 -0.00229 1.90835 A13 1.91063 0.01016 0.00000 0.02453 0.02453 1.93516 A14 3.14159 0.00471 0.00000 0.03179 0.02963 3.17122 A15 3.14159 -0.00172 0.00000 -0.01162 -0.01738 3.12421 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00183 0.00000 -0.01137 -0.01157 -1.05877 D3 1.04720 0.00183 0.00000 0.01137 0.01157 1.05877 D4 1.04720 0.00476 0.00000 0.02643 0.02709 1.07429 D5 3.14159 0.00292 0.00000 0.01506 0.01552 -3.12607 D6 -1.04720 0.00659 0.00000 0.03780 0.03866 -1.00854 D7 -1.04720 -0.00476 0.00000 -0.02643 -0.02709 -1.07429 D8 1.04720 -0.00659 0.00000 -0.03780 -0.03866 1.00854 D9 3.14159 -0.00292 0.00000 -0.01506 -0.01552 3.12607 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00012 0.00000 -0.00063 -0.00090 -1.04810 D12 1.04720 -0.00012 0.00000 0.00063 0.00090 1.04810 Item Value Threshold Converged? Maximum Force 0.139533 0.000450 NO RMS Force 0.030393 0.000300 NO Maximum Displacement 0.280689 0.001800 NO RMS Displacement 0.080363 0.001200 NO Predicted change in Energy=-3.392076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055726 0.000000 -0.022271 2 6 0 -0.039029 -0.000000 1.499203 3 1 0 0.979519 -0.000000 1.888991 4 1 0 -0.561988 0.889708 1.851664 5 1 0 -0.561988 -0.889708 1.851664 6 8 0 -1.366758 0.000000 -0.532811 7 6 0 -1.393563 0.000000 -1.888143 8 8 0 -1.453131 0.000000 -3.021466 9 1 0 0.563117 -0.892909 -0.386747 10 1 0 0.563117 0.892909 -0.386747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524421 0.000000 3 H 2.122808 1.090584 0.000000 4 H 2.164435 1.090547 1.780229 0.000000 5 H 2.164435 1.090547 1.780229 1.779415 0.000000 6 O 1.511328 2.427333 3.371963 2.669261 2.669261 7 C 2.362608 3.648133 4.460746 3.933097 3.933097 8 O 3.357353 4.736679 5.479997 5.033200 5.033200 9 H 1.089759 2.171790 2.479850 3.074746 2.505265 10 H 1.089759 2.171790 2.479850 2.505265 3.074746 6 7 8 9 10 6 O 0.000000 7 C 1.355597 0.000000 8 O 2.490153 1.134887 0.000000 9 H 2.131441 2.622990 3.435737 0.000000 10 H 2.131441 2.622990 3.435737 1.785818 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811551 0.658109 -0.000000 2 6 0 -2.274710 0.230295 -0.000000 3 1 0 -2.879436 1.137863 -0.000000 4 1 0 -2.503221 -0.357495 -0.889708 5 1 0 -2.503221 -0.357495 0.889708 6 8 0 -0.000000 -0.616841 0.000000 7 6 0 1.327901 -0.344221 0.000000 8 8 0 2.446476 -0.152496 0.000000 9 1 0 -0.567889 1.233363 0.892909 10 1 0 -0.567889 1.233363 -0.892909 --------------------------------------------------------------------- Rotational constants (GHZ): 28.4965094 2.3579370 2.2395538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 163.0633884822 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.18D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.777623 -0.000000 0.000000 0.628731 Ang= 77.91 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.516029007 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0049 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 0.035479358 -0.000000000 0.031978861 2 6 -0.009682503 0.000000000 -0.011961599 3 1 0.000946771 0.000000000 0.000183772 4 1 0.001804410 0.000272084 0.001138310 5 1 0.001804410 -0.000272084 0.001138310 6 8 -0.013322260 0.000000002 -0.132698055 7 6 -0.005197110 -0.000000001 0.086619417 8 8 0.000878569 -0.000000000 0.031129534 9 1 -0.006355822 -0.001336241 -0.003764276 10 1 -0.006355822 0.001336241 -0.003764275 ------------------------------------------------------------------- Cartesian Forces: Max 0.132698055 RMS 0.031052191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117641319 RMS 0.020996036 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.48D-02 DEPred=-3.39D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2401D-01 Trust test= 1.32D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04731 0.04769 0.05349 Eigenvalues --- 0.05447 0.05554 0.05881 0.08606 0.11270 Eigenvalues --- 0.13336 0.16000 0.16007 0.16344 0.23625 Eigenvalues --- 0.26309 0.28595 0.33752 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 1.52445 RFO step: Lambda=-2.02402654D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.91609. Iteration 1 RMS(Cart)= 0.04749911 RMS(Int)= 0.04977081 Iteration 2 RMS(Cart)= 0.04119140 RMS(Int)= 0.01643442 Iteration 3 RMS(Cart)= 0.01997368 RMS(Int)= 0.00042741 Iteration 4 RMS(Cart)= 0.00003520 RMS(Int)= 0.00042640 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042640 ClnCor: largest displacement from symmetrization is 7.43D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88074 -0.00916 -0.02697 -0.01019 -0.03716 2.84358 R2 2.85600 0.02165 0.01961 0.08591 0.10552 2.96151 R3 2.05935 -0.00060 -0.00042 -0.00132 -0.00186 2.05749 R4 2.05935 -0.00061 -0.00042 -0.00133 -0.00186 2.05749 R5 2.06091 0.00095 0.00101 0.00326 0.00428 2.06518 R6 2.06084 -0.00028 0.00095 -0.00222 -0.00135 2.05949 R7 2.06084 -0.00028 0.00095 -0.00222 -0.00135 2.05949 R8 2.56171 -0.11764 -0.24998 -0.24453 -0.49451 2.06720 R9 2.14463 -0.03113 -0.06079 0.00302 -0.05777 2.08686 A1 1.85319 -0.00090 -0.05263 0.11067 0.05759 1.91077 A2 1.94201 0.00416 0.02875 -0.02339 0.00442 1.94644 A3 1.94201 0.00416 0.02875 -0.02340 0.00442 1.94644 A4 1.90207 -0.00410 -0.00785 -0.00302 -0.01123 1.89084 A5 1.90207 -0.00410 -0.00785 -0.00302 -0.01123 1.89084 A6 1.92060 0.00035 0.00913 -0.05157 -0.04386 1.87674 A7 1.87409 -0.00133 -0.03347 0.07926 0.04589 1.91998 A8 1.93091 0.00180 0.01857 -0.03346 -0.01523 1.91568 A9 1.93091 0.00180 0.01857 -0.03346 -0.01523 1.91568 A10 1.90959 -0.00098 -0.00096 0.00272 0.00182 1.91141 A11 1.90959 -0.00098 -0.00096 0.00272 0.00182 1.91141 A12 1.90835 -0.00038 -0.00210 -0.01578 -0.01894 1.88940 A13 1.93516 0.01864 0.02247 0.08639 0.10886 2.04402 A14 3.17122 0.00146 0.02714 -0.11883 -0.09144 3.07978 A15 3.12421 -0.00055 -0.01592 0.06505 0.04979 3.17400 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05877 -0.00097 -0.01060 0.03237 0.02149 -1.03728 D3 1.05877 0.00097 0.01060 -0.03237 -0.02149 1.03728 D4 1.07429 0.00321 0.02482 -0.05011 -0.02503 1.04926 D5 -3.12607 0.00224 0.01422 -0.01774 -0.00354 -3.12961 D6 -1.00854 0.00418 0.03542 -0.08248 -0.04652 -1.05506 D7 -1.07429 -0.00321 -0.02482 0.05011 0.02503 -1.04926 D8 1.00854 -0.00418 -0.03542 0.08248 0.04652 1.05506 D9 3.12607 -0.00225 -0.01422 0.01774 0.00354 3.12961 D10 3.14159 0.00000 0.00000 0.00005 0.00000 3.14159 D11 -1.04810 0.00223 -0.00082 0.03317 0.03259 -1.01550 D12 1.04810 -0.00223 0.00082 -0.03306 -0.03259 1.01550 Item Value Threshold Converged? Maximum Force 0.117641 0.000450 NO RMS Force 0.020996 0.000300 NO Maximum Displacement 0.304247 0.001800 NO RMS Displacement 0.087388 0.001200 NO Predicted change in Energy=-5.054108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068587 0.000000 -0.036004 2 6 0 -0.040444 -0.000000 1.464797 3 1 0 0.956659 -0.000000 1.912122 4 1 0 -0.587385 0.883116 1.794492 5 1 0 -0.587385 -0.883116 1.794492 6 8 0 -1.367129 0.000000 -0.664277 7 6 0 -1.433518 0.000000 -1.756174 8 8 0 -1.426008 0.000000 -2.860465 9 1 0 0.600824 -0.878202 -0.397826 10 1 0 0.600824 0.878203 -0.397826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504757 0.000000 3 H 2.140997 1.092847 0.000000 4 H 2.135628 1.089833 1.782639 0.000000 5 H 2.135628 1.089833 1.782639 1.766233 0.000000 6 O 1.567166 2.508595 3.469557 2.726433 2.726433 7 C 2.283704 3.509318 4.378281 3.755405 3.755405 8 O 3.195527 4.541771 5.334294 4.811633 4.811633 9 H 1.088775 2.156810 2.496742 3.052923 2.493616 10 H 1.088775 2.156810 2.496742 2.493616 3.052923 6 7 8 9 10 6 O 0.000000 7 C 1.093914 0.000000 8 O 2.196978 1.104317 0.000000 9 H 2.171422 2.599018 3.308153 0.000000 10 H 2.171422 2.599018 3.308153 1.756405 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600697 0.844175 -0.000000 2 6 0 -2.103309 0.763869 -0.000000 3 1 0 -2.531480 1.769346 -0.000000 4 1 0 -2.443405 0.223335 -0.883116 5 1 0 -2.443405 0.223335 0.883116 6 8 0 -0.000000 -0.603296 0.000000 7 6 0 1.090428 -0.690557 0.000000 8 8 0 2.194661 -0.704170 0.000000 9 1 0 -0.228761 1.369393 0.878203 10 1 0 -0.228761 1.369393 -0.878203 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2726394 2.5626146 2.4270962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.4930766924 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 8.77D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.992411 -0.000000 -0.000000 0.122968 Ang= 14.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.511137023 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0009 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 0.048314421 -0.000000000 0.036611116 2 6 -0.022318970 -0.000000000 -0.007467963 3 1 0.001237130 0.000000000 -0.004275072 4 1 0.002813419 0.001513368 0.003338870 5 1 0.002813419 -0.001513368 0.003338870 6 8 0.013414825 -0.000000004 0.244662074 7 6 -0.013010308 0.000000003 -0.175612411 8 8 -0.007265668 0.000000001 -0.084603242 9 1 -0.012999134 -0.005668783 -0.007996121 10 1 -0.012999134 0.005668783 -0.007996121 ------------------------------------------------------------------- Cartesian Forces: Max 0.244662074 RMS 0.058617447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.260985839 RMS 0.046295898 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.89D-03 DEPred=-5.05D-02 R=-9.68D-02 Trust test=-9.68D-02 RLast= 5.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04720 0.04782 0.04876 Eigenvalues --- 0.05321 0.05606 0.05680 0.11090 0.13642 Eigenvalues --- 0.15994 0.16000 0.16266 0.23243 0.24220 Eigenvalues --- 0.28464 0.31783 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.76786 1.59656 RFO step: Lambda=-1.36411210D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.44826. Iteration 1 RMS(Cart)= 0.06536881 RMS(Int)= 0.00392686 Iteration 2 RMS(Cart)= 0.00554117 RMS(Int)= 0.00100663 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00100653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100653 ClnCor: largest displacement from symmetrization is 2.52D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84358 -0.00393 0.01666 -0.04507 -0.02842 2.81516 R2 2.96151 0.01252 -0.04730 0.09630 0.04899 3.01051 R3 2.05749 0.00086 0.00083 -0.00049 0.00359 2.06108 R4 2.05749 0.00088 0.00083 -0.00046 0.00359 2.06108 R5 2.06518 -0.00062 -0.00192 0.00209 0.00017 2.06535 R6 2.05949 0.00082 0.00060 0.00057 0.00280 2.06229 R7 2.05949 0.00082 0.00060 0.00057 0.00280 2.06229 R8 2.06720 0.26099 0.22167 0.00159 0.22325 2.29044 R9 2.08686 0.08455 0.02590 0.00017 0.02570 2.11255 A1 1.91077 -0.00251 -0.02581 0.01670 -0.00796 1.90281 A2 1.94644 0.00842 -0.00198 0.06730 0.06123 2.00767 A3 1.94644 0.00843 -0.00198 0.06734 0.06123 2.00767 A4 1.89084 -0.00860 0.00503 -0.05766 -0.05105 1.83980 A5 1.89084 -0.00860 0.00503 -0.05766 -0.05105 1.83980 A6 1.87674 0.00199 0.01966 -0.04382 -0.02495 1.85180 A7 1.91998 -0.00924 -0.02057 0.00678 -0.01373 1.90626 A8 1.91568 0.00550 0.00683 0.00879 0.01361 1.92929 A9 1.91568 0.00550 0.00683 0.00879 0.01361 1.92929 A10 1.91141 -0.00014 -0.00082 0.00723 0.00775 1.91916 A11 1.91141 -0.00014 -0.00082 0.00723 0.00775 1.91916 A12 1.88940 -0.00134 0.00849 -0.03949 -0.02897 1.86044 A13 2.04402 0.02564 -0.04880 0.14694 0.09814 2.14216 A14 3.07978 0.01503 0.04099 -0.07272 -0.03955 3.04023 A15 3.17400 -0.00553 -0.02232 0.06843 0.02302 3.19702 D1 3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D2 -1.03728 -0.00252 -0.00963 0.01882 0.00945 -1.02783 D3 1.03728 0.00252 0.00963 -0.01883 -0.00945 1.02783 D4 1.04926 0.00705 0.01122 0.01827 0.03083 1.08008 D5 -3.12961 0.00453 0.00159 0.03709 0.04027 -3.08934 D6 -1.05506 0.00957 0.02085 -0.00056 0.02138 -1.03368 D7 -1.04926 -0.00705 -0.01122 -0.01826 -0.03083 -1.08008 D8 1.05506 -0.00957 -0.02085 0.00057 -0.02138 1.03368 D9 3.12961 -0.00453 -0.00159 -0.03709 -0.04027 3.08934 D10 3.14159 -0.00001 0.00000 -0.00032 0.00000 3.14159 D11 -1.01550 0.00341 -0.01461 0.05634 0.03824 -0.97727 D12 1.01550 -0.00343 0.01461 -0.05703 -0.03824 0.97727 Item Value Threshold Converged? Maximum Force 0.260986 0.000450 NO RMS Force 0.046296 0.000300 NO Maximum Displacement 0.211841 0.001800 NO RMS Displacement 0.069924 0.001200 NO Predicted change in Energy=-3.547876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120794 0.000000 0.016183 2 6 0 -0.031510 -0.000000 1.498094 3 1 0 0.958314 -0.000000 1.961517 4 1 0 -0.595902 0.874964 1.825005 5 1 0 -0.595902 -0.874964 1.825005 6 8 0 -1.324319 0.000000 -0.654334 7 6 0 -1.489777 0.000000 -1.855038 8 8 0 -1.519180 0.000000 -2.972567 9 1 0 0.631245 -0.871626 -0.395257 10 1 0 0.631245 0.871626 -0.395257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489717 0.000000 3 H 2.117962 1.092937 0.000000 4 H 2.133319 1.091316 1.788794 0.000000 5 H 2.133319 1.091316 1.788794 1.749929 0.000000 6 O 1.593093 2.510837 3.471756 2.728237 2.728237 7 C 2.468888 3.656507 4.534230 3.886811 3.886811 8 O 3.409126 4.711684 5.521155 4.963335 4.963335 9 H 1.090677 2.187180 2.533987 3.079940 2.536822 10 H 1.090677 2.187180 2.533987 2.536822 3.079940 6 7 8 9 10 6 O 0.000000 7 C 1.212051 0.000000 8 O 2.326408 1.117915 0.000000 9 H 2.156637 2.718350 3.467936 0.000000 10 H 2.156637 2.718350 3.467936 1.743252 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718433 0.869630 0.000000 2 6 0 -2.194427 0.667892 0.000000 3 1 0 -2.690667 1.641677 0.000000 4 1 0 -2.502295 0.092891 -0.874964 5 1 0 -2.502295 0.092891 0.874964 6 8 0 0.000000 -0.552270 0.000000 7 6 0 1.205563 -0.677513 -0.000000 8 8 0 2.323450 -0.669555 -0.000000 9 1 0 -0.324279 1.393545 0.871626 10 1 0 -0.324279 1.393545 -0.871626 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8169066 2.3559950 2.2430568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 164.9861350080 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.39D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994893 0.000000 -0.000000 0.100932 Ang= 11.59 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999740 -0.000000 0.000000 -0.022791 Ang= -2.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -267.539420643 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0035 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 0.037816370 0.000000000 0.003655579 2 6 -0.023997126 -0.000000000 -0.003615243 3 1 0.001040694 0.000000000 -0.002797282 4 1 0.004861681 0.002537222 0.001857457 5 1 0.004861681 -0.002537222 0.001857457 6 8 -0.016219796 0.000000000 -0.013673298 7 6 0.024375902 -0.000000001 0.046339430 8 8 -0.012425822 0.000000000 -0.033155872 9 1 -0.010156792 -0.005107789 -0.000234114 10 1 -0.010156792 0.005107789 -0.000234114 ------------------------------------------------------------------- Cartesian Forces: Max 0.046339430 RMS 0.015068973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033471266 RMS 0.007999935 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -2.34D-02 DEPred=-3.55D-02 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 4.2426D-01 1.3787D+00 Trust test= 6.59D-01 RLast= 4.60D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04619 0.04713 0.04809 Eigenvalues --- 0.05107 0.05594 0.05818 0.10449 0.13640 Eigenvalues --- 0.15825 0.16000 0.16110 0.18860 0.23633 Eigenvalues --- 0.28233 0.30495 0.34806 0.34812 0.34813 Eigenvalues --- 0.34813 0.34821 0.53186 1.59434 RFO step: Lambda=-1.55862947D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.01073. Iteration 1 RMS(Cart)= 0.08521787 RMS(Int)= 0.02598859 Iteration 2 RMS(Cart)= 0.04051995 RMS(Int)= 0.00360482 Iteration 3 RMS(Cart)= 0.00313965 RMS(Int)= 0.00172999 Iteration 4 RMS(Cart)= 0.00000681 RMS(Int)= 0.00172998 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00172998 ClnCor: largest displacement from symmetrization is 7.97D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81516 -0.00133 0.00070 -0.02478 -0.02412 2.79104 R2 3.01051 0.00407 -0.00166 0.05858 0.05682 3.06733 R3 2.06108 -0.00063 -0.00002 -0.00071 0.00779 2.06887 R4 2.06108 -0.00058 -0.00002 -0.00058 0.00779 2.06887 R5 2.06535 -0.00024 -0.00005 0.00056 0.00045 2.06580 R6 2.06229 0.00008 -0.00002 0.00093 0.00584 2.06813 R7 2.06229 0.00008 -0.00002 0.00093 0.00584 2.06813 R8 2.29044 -0.01464 0.00291 -0.08438 -0.08152 2.20893 R9 2.11255 0.03347 0.00034 0.02428 0.02071 2.13326 A1 1.90281 -0.00651 -0.00053 -0.04186 -0.04145 1.86136 A2 2.00767 0.00234 -0.00070 0.04763 0.03474 2.04241 A3 2.00767 0.00236 -0.00070 0.04780 0.03474 2.04241 A4 1.83980 -0.00165 0.00067 -0.06957 -0.06212 1.77768 A5 1.83980 -0.00166 0.00067 -0.06959 -0.06212 1.77768 A6 1.85180 0.00455 0.00074 0.06592 0.06786 1.91966 A7 1.90626 -0.00679 -0.00035 -0.05019 -0.05037 1.85589 A8 1.92929 0.00337 0.00002 0.02943 0.02249 1.95178 A9 1.92929 0.00337 0.00002 0.02943 0.02249 1.95178 A10 1.91916 -0.00062 -0.00010 -0.01760 -0.01160 1.90755 A11 1.91916 -0.00062 -0.00010 -0.01760 -0.01160 1.90755 A12 1.86044 0.00153 0.00051 0.02828 0.02820 1.88864 A13 2.14216 0.00162 -0.00222 0.07214 0.06990 2.21206 A14 3.04023 0.02251 0.00141 0.32044 0.28767 3.32790 A15 3.19702 -0.00782 -0.00078 -0.10800 -0.20765 2.98937 D1 -3.14159 -0.00000 -0.00000 -0.00003 -0.00000 3.14159 D2 -1.02783 -0.00304 -0.00033 -0.03576 -0.03281 -1.06064 D3 1.02783 0.00303 0.00033 0.03571 0.03281 1.06064 D4 1.08008 0.00526 -0.00006 0.08811 0.08664 1.16672 D5 -3.08934 0.00222 -0.00039 0.05238 0.05382 -3.03551 D6 -1.03368 0.00829 0.00027 0.12385 0.11945 -0.91423 D7 -1.08008 -0.00526 0.00006 -0.08809 -0.08664 -1.16672 D8 1.03368 -0.00829 -0.00027 -0.12383 -0.11945 0.91423 D9 3.08934 -0.00222 0.00039 -0.05235 -0.05382 3.03551 D10 3.14159 -0.00002 0.00000 -0.00130 0.00000 3.14159 D11 -0.97727 -0.00189 -0.00076 -0.00970 -0.01440 -0.99167 D12 0.97727 0.00183 0.00076 0.00693 0.01440 0.99167 Item Value Threshold Converged? Maximum Force 0.033471 0.000450 NO RMS Force 0.008000 0.000300 NO Maximum Displacement 0.503090 0.001800 NO RMS Displacement 0.116978 0.001200 NO Predicted change in Energy=-9.149221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222451 0.000000 0.043827 2 6 0 -0.071476 -0.000000 1.491237 3 1 0 0.895406 -0.000000 2.001306 4 1 0 -0.638631 0.886578 1.791305 5 1 0 -0.638631 -0.886578 1.791305 6 8 0 -1.209022 0.000000 -0.721379 7 6 0 -1.384106 0.000000 -1.877107 8 8 0 -1.785404 0.000000 -2.932246 9 1 0 0.697219 -0.896742 -0.367308 10 1 0 0.697219 0.896742 -0.367308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476953 0.000000 3 H 2.069926 1.093176 0.000000 4 H 2.140365 1.094407 1.784206 0.000000 5 H 2.140365 1.094407 1.784206 1.773156 0.000000 6 O 1.623162 2.487907 3.441168 2.724876 2.724876 7 C 2.504199 3.615072 4.498697 3.846947 3.846947 8 O 3.590055 4.743918 5.614863 4.940956 4.940956 9 H 1.094798 2.202096 2.540425 3.102311 2.538545 10 H 1.094798 2.202096 2.540425 2.538545 3.102311 6 7 8 9 10 6 O 0.000000 7 C 1.168915 0.000000 8 O 2.284764 1.128875 0.000000 9 H 2.136181 2.723152 3.680553 0.000000 10 H 2.136181 2.723152 3.680553 1.793483 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617133 1.068032 0.000000 2 6 0 -2.086787 0.921387 0.000000 3 1 0 -2.496875 1.934728 0.000000 4 1 0 -2.442455 0.387340 -0.886578 5 1 0 -2.442455 0.387340 0.886578 6 8 0 0.000000 -0.433235 -0.000000 7 6 0 1.132215 -0.723838 -0.000000 8 8 0 2.141569 -1.229371 -0.000000 9 1 0 -0.160269 1.498975 0.896742 10 1 0 -0.160269 1.498975 -0.896742 --------------------------------------------------------------------- Rotational constants (GHZ): 32.6217687 2.3018569 2.2104243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 165.1274901430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.93D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996783 0.000000 -0.000000 0.080148 Ang= 9.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.541789085 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0030 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 0.021781320 0.000000000 -0.003293153 2 6 -0.013417040 -0.000000000 0.001275289 3 1 0.001097772 -0.000000000 0.001263173 4 1 0.004632794 -0.000249485 0.000021287 5 1 0.004632794 0.000249485 0.000021287 6 8 0.015008103 -0.000000001 0.047204485 7 6 -0.029993284 0.000000000 -0.034380256 8 8 0.006559694 0.000000000 -0.019098215 9 1 -0.005151077 0.001273228 0.003493052 10 1 -0.005151077 -0.001273228 0.003493052 ------------------------------------------------------------------- Cartesian Forces: Max 0.047204485 RMS 0.013827937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056604078 RMS 0.010990678 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.37D-03 DEPred=-9.15D-03 R= 2.59D-01 Trust test= 2.59D-01 RLast= 4.63D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.03245 0.04517 0.05222 Eigenvalues --- 0.05242 0.05892 0.09413 0.12003 0.13357 Eigenvalues --- 0.15312 0.15961 0.16000 0.19919 0.23586 Eigenvalues --- 0.28245 0.31453 0.34802 0.34813 0.34813 Eigenvalues --- 0.34819 0.35146 1.08425 1.51193 RFO step: Lambda=-5.20721662D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.40698. Iteration 1 RMS(Cart)= 0.04279139 RMS(Int)= 0.00390538 Iteration 2 RMS(Cart)= 0.00421903 RMS(Int)= 0.00030492 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00030449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030449 ClnCor: largest displacement from symmetrization is 3.25D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79104 0.00314 0.00982 -0.00652 0.00330 2.79433 R2 3.06733 0.01038 -0.02313 0.04982 0.02669 3.09402 R3 2.06887 -0.00481 -0.00317 -0.00711 -0.01173 2.05714 R4 2.06887 -0.00459 -0.00317 -0.00660 -0.01173 2.05714 R5 2.06580 0.00156 -0.00018 0.00312 0.00293 2.06873 R6 2.06813 -0.00260 -0.00238 -0.00255 -0.00662 2.06151 R7 2.06813 -0.00260 -0.00238 -0.00255 -0.00662 2.06151 R8 2.20893 0.05660 0.03318 0.01728 0.05032 2.25925 R9 2.13326 0.01552 -0.00843 0.02487 0.01549 2.14876 A1 1.86136 -0.00060 0.01687 -0.05249 -0.03617 1.82519 A2 2.04241 -0.00146 -0.01414 0.01868 0.00657 2.04898 A3 2.04241 -0.00136 -0.01414 0.01936 0.00657 2.04898 A4 1.77768 0.00000 0.02528 -0.05069 -0.02721 1.75046 A5 1.77768 -0.00004 0.02528 -0.05078 -0.02721 1.75046 A6 1.91966 0.00351 -0.02762 0.08070 0.05317 1.97283 A7 1.85589 -0.00022 0.02050 -0.05255 -0.03204 1.82384 A8 1.95178 0.00052 -0.00915 0.02702 0.01906 1.97084 A9 1.95178 0.00052 -0.00915 0.02702 0.01906 1.97084 A10 1.90755 -0.00143 0.00472 -0.02578 -0.02235 1.88521 A11 1.90755 -0.00143 0.00472 -0.02578 -0.02235 1.88521 A12 1.88864 0.00187 -0.01148 0.04572 0.03291 1.92155 A13 2.21206 0.00689 -0.02845 0.04928 0.02086 2.23292 A14 3.32790 -0.02325 -0.11708 -0.05843 -0.15623 3.17168 A15 2.98937 0.00908 0.08451 -0.00328 0.13072 3.12009 D1 3.14159 -0.00000 0.00000 -0.00008 0.00000 3.14159 D2 -1.06064 -0.00159 0.01335 -0.04900 -0.03648 -1.09713 D3 1.06064 0.00158 -0.01335 0.04883 0.03648 1.09713 D4 1.16672 0.00120 -0.03526 0.08881 0.05424 1.22096 D5 -3.03551 -0.00038 -0.02191 0.03990 0.01775 -3.01776 D6 -0.91423 0.00278 -0.04861 0.13772 0.09072 -0.82351 D7 -1.16672 -0.00120 0.03526 -0.08873 -0.05424 -1.22096 D8 0.91423 -0.00278 0.04861 -0.13764 -0.09072 0.82351 D9 3.03551 0.00039 0.02191 -0.03982 -0.01775 3.01776 D10 3.14159 -0.00009 0.00000 -0.01123 0.00000 3.14159 D11 -0.99167 -0.00202 0.00586 -0.03852 -0.01996 -1.01163 D12 0.99167 0.00173 -0.00586 0.01534 0.01996 1.01163 Item Value Threshold Converged? Maximum Force 0.056604 0.000450 NO RMS Force 0.010991 0.000300 NO Maximum Displacement 0.150207 0.001800 NO RMS Displacement 0.042060 0.001200 NO Predicted change in Energy=-4.935779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237962 0.000000 0.046278 2 6 0 -0.077862 -0.000000 1.490855 3 1 0 0.899007 -0.000000 1.984971 4 1 0 -0.616362 0.894146 1.808024 5 1 0 -0.616362 -0.894146 1.808024 6 8 0 -1.222059 0.000000 -0.694698 7 6 0 -1.450760 0.000000 -1.868165 8 8 0 -1.705917 0.000000 -2.976240 9 1 0 0.668572 -0.907943 -0.372348 10 1 0 0.668572 0.907943 -0.372348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478698 0.000000 3 H 2.048295 1.094726 0.000000 4 H 2.152468 1.090906 1.768375 0.000000 5 H 2.152468 1.090906 1.768375 1.788293 0.000000 6 O 1.637287 2.466947 3.417535 2.725800 2.725800 7 C 2.552817 3.628754 4.513099 3.874285 3.874285 8 O 3.593645 4.754524 5.603503 4.987566 4.987566 9 H 1.088592 2.202964 2.536615 3.106864 2.530863 10 H 1.088592 2.202964 2.536615 2.530863 3.106864 6 7 8 9 10 6 O 0.000000 7 C 1.195545 0.000000 8 O 2.332285 1.137074 0.000000 9 H 2.121969 2.748344 3.639067 0.000000 10 H 2.121969 2.748344 3.639067 1.815886 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690852 1.035521 -0.000000 2 6 0 -2.145342 0.769048 0.000000 3 1 0 -2.605923 1.762170 0.000000 4 1 0 -2.480656 0.241656 -0.894146 5 1 0 -2.480656 0.241656 0.894146 6 8 0 0.000000 -0.448874 0.000000 7 6 0 1.165002 -0.717384 -0.000000 8 8 0 2.263751 -1.010108 -0.000000 9 1 0 -0.257812 1.451632 0.907943 10 1 0 -0.257812 1.451632 -0.907943 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1001583 2.2885191 2.1921902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 163.9889059071 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.02D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 0.000000 -0.000000 -0.037572 Ang= -4.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.546357411 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.007355373 0.000000000 0.001320282 2 6 -0.000973310 -0.000000000 0.000769334 3 1 0.001753605 -0.000000000 0.002543826 4 1 0.001590146 0.000120972 -0.001160861 5 1 0.001590146 -0.000120972 -0.001160861 6 8 -0.012247735 -0.000000000 -0.006156595 7 6 -0.000408023 0.000000000 -0.008621134 8 8 0.000789526 -0.000000000 0.007370100 9 1 0.000275135 0.000640470 0.002547954 10 1 0.000275135 -0.000640470 0.002547954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247735 RMS 0.003678815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013934114 RMS 0.002946614 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.57D-03 DEPred=-4.94D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 7.1352D-01 8.5786D-01 Trust test= 9.26D-01 RLast= 2.86D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.03557 0.04258 0.04677 Eigenvalues --- 0.05611 0.06089 0.09517 0.12803 0.13125 Eigenvalues --- 0.15453 0.15942 0.16000 0.19552 0.24086 Eigenvalues --- 0.28425 0.31443 0.34356 0.34812 0.34813 Eigenvalues --- 0.34813 0.34959 1.05691 1.58681 RFO step: Lambda=-1.09924745D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.03567. Iteration 1 RMS(Cart)= 0.02483713 RMS(Int)= 0.00021151 Iteration 2 RMS(Cart)= 0.00024431 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001632 ClnCor: largest displacement from symmetrization is 1.24D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 0.00012 -0.00012 -0.00409 -0.00420 2.79013 R2 3.09402 0.01393 -0.00095 0.05907 0.05811 3.15214 R3 2.05714 -0.00140 0.00042 -0.00600 -0.00407 2.05307 R4 2.05714 -0.00141 0.00042 -0.00597 -0.00407 2.05307 R5 2.06873 0.00271 -0.00010 0.00836 0.00826 2.07699 R6 2.06151 -0.00102 0.00024 -0.00372 -0.00272 2.05879 R7 2.06151 -0.00102 0.00024 -0.00372 -0.00272 2.05879 R8 2.25925 0.00115 -0.00180 0.00658 0.00478 2.26404 R9 2.14876 -0.00736 -0.00055 -0.00185 -0.00249 2.14627 A1 1.82519 0.00340 0.00129 0.00791 0.00924 1.83444 A2 2.04898 -0.00192 -0.00023 -0.00989 -0.01137 2.03761 A3 2.04898 -0.00192 -0.00023 -0.00985 -0.01137 2.03761 A4 1.75046 -0.00018 0.00097 -0.00209 -0.00010 1.75036 A5 1.75046 -0.00018 0.00097 -0.00209 -0.00010 1.75036 A6 1.97283 0.00182 -0.00190 0.01771 0.01722 1.99004 A7 1.82384 0.00239 0.00114 -0.00042 0.00071 1.82456 A8 1.97084 -0.00150 -0.00068 -0.00080 -0.00250 1.96834 A9 1.97084 -0.00150 -0.00068 -0.00080 -0.00250 1.96834 A10 1.88521 -0.00066 0.00080 -0.01106 -0.00928 1.87593 A11 1.88521 -0.00066 0.00080 -0.01106 -0.00928 1.87593 A12 1.92155 0.00197 -0.00117 0.02137 0.02048 1.94203 A13 2.23292 0.00051 -0.00074 0.02234 0.02160 2.25451 A14 3.17168 0.00168 0.00557 0.01895 0.02009 3.19177 A15 3.12009 -0.00063 -0.00466 0.00088 -0.01593 3.10417 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.09713 -0.00011 0.00130 -0.01392 -0.01193 -1.10905 D3 1.09713 0.00011 -0.00130 0.01391 0.01193 1.10905 D4 1.22096 -0.00109 -0.00193 0.00203 -0.00047 1.22049 D5 -3.01776 -0.00119 -0.00063 -0.01188 -0.01240 -3.03016 D6 -0.82351 -0.00098 -0.00324 0.01594 0.01146 -0.81205 D7 -1.22096 0.00109 0.00193 -0.00203 0.00047 -1.22049 D8 0.82351 0.00098 0.00324 -0.01594 -0.01146 0.81205 D9 3.01776 0.00119 0.00063 0.01188 0.01240 3.03016 D10 3.14159 0.00000 0.00000 -0.00121 0.00000 3.14159 D11 -1.01163 -0.00091 0.00071 -0.00999 -0.00908 -1.02071 D12 1.01163 0.00091 -0.00071 0.00752 0.00908 1.02071 Item Value Threshold Converged? Maximum Force 0.013934 0.000450 NO RMS Force 0.002947 0.000300 NO Maximum Displacement 0.074991 0.001800 NO RMS Displacement 0.024923 0.001200 NO Predicted change in Energy=-5.543941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248556 0.000000 0.056126 2 6 0 -0.077931 -0.000000 1.496049 3 1 0 0.898616 -0.000000 2.000396 4 1 0 -0.607637 0.899309 1.808440 5 1 0 -0.607637 -0.899309 1.808440 6 8 0 -1.225864 0.000000 -0.723902 7 6 0 -1.460488 0.000000 -1.898780 8 8 0 -1.745601 0.000000 -2.998169 9 1 0 0.681391 -0.911271 -0.347088 10 1 0 0.681391 0.911271 -0.347088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476473 0.000000 3 H 2.050064 1.099095 0.000000 4 H 2.147656 1.089465 1.764767 0.000000 5 H 2.147656 1.089465 1.764767 1.798619 0.000000 6 O 1.668039 2.499186 3.454737 2.757483 2.757483 7 C 2.596630 3.665560 4.557295 3.908912 3.908912 8 O 3.647654 4.793655 5.654868 5.020679 5.020679 9 H 1.086436 2.191835 2.527505 3.096142 2.511581 10 H 1.086436 2.191835 2.527505 2.511581 3.096142 6 7 8 9 10 6 O 0.000000 7 C 1.198077 0.000000 8 O 2.332900 1.135758 0.000000 9 H 2.147097 2.797465 3.707956 0.000000 10 H 2.147097 2.797465 3.707956 1.822542 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667723 1.082600 -0.000000 2 6 0 -2.128010 0.864575 0.000000 3 1 0 -2.558008 1.876064 0.000000 4 1 0 -2.479092 0.359681 -0.899309 5 1 0 -2.479092 0.359681 0.899309 6 8 0 -0.000000 -0.445961 0.000000 7 6 0 1.154072 -0.767683 -0.000000 8 8 0 2.229096 -1.134114 -0.000000 9 1 0 -0.233306 1.484111 0.911271 10 1 0 -0.233306 1.484111 -0.911271 --------------------------------------------------------------------- Rotational constants (GHZ): 31.2949380 2.2407798 2.1498352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 163.0528302867 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.02D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999767 0.000000 -0.000000 0.021590 Ang= 2.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.547100314 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.007316982 -0.000000000 0.003943540 2 6 -0.000525167 -0.000000000 0.000019250 3 1 0.000639680 0.000000000 0.000311644 4 1 0.000082351 -0.000110304 -0.000176064 5 1 0.000082351 0.000110304 -0.000176064 6 8 -0.007948602 0.000000000 -0.008376097 7 6 -0.000417738 -0.000000000 0.001647295 8 8 0.001505211 -0.000000000 0.003196753 9 1 -0.000367534 0.000204880 -0.000195129 10 1 -0.000367534 -0.000204880 -0.000195129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008376097 RMS 0.002702558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007715986 RMS 0.001689723 Search for a local minimum. Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.43D-04 DEPred=-5.54D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 1.2000D+00 2.4972D-01 Trust test= 1.34D+00 RLast= 8.32D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.02714 0.04236 0.04918 Eigenvalues --- 0.05606 0.06133 0.09601 0.12935 0.13155 Eigenvalues --- 0.15621 0.15890 0.16000 0.18179 0.23155 Eigenvalues --- 0.24525 0.28829 0.34753 0.34813 0.34813 Eigenvalues --- 0.34830 0.35155 1.15249 1.59337 RFO step: Lambda=-5.16465044D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.54800. Iteration 1 RMS(Cart)= 0.02081379 RMS(Int)= 0.00023654 Iteration 2 RMS(Cart)= 0.00027703 RMS(Int)= 0.00013839 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013839 ClnCor: largest displacement from symmetrization is 5.00D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79013 -0.00008 -0.00230 -0.00694 -0.00924 2.78089 R2 3.15214 0.00772 0.03185 0.05584 0.08768 3.23982 R3 2.05307 -0.00025 -0.00223 -0.00092 -0.00390 2.04917 R4 2.05307 -0.00025 -0.00223 -0.00096 -0.00390 2.04917 R5 2.07699 0.00071 0.00452 0.00346 0.00799 2.08498 R6 2.05879 -0.00018 -0.00149 -0.00050 -0.00230 2.05649 R7 2.05879 -0.00018 -0.00149 -0.00050 -0.00230 2.05649 R8 2.26404 -0.00496 0.00262 -0.00760 -0.00498 2.25906 R9 2.14627 -0.00347 -0.00136 0.00173 0.00036 2.14663 A1 1.83444 0.00080 0.00507 -0.00570 -0.00055 1.83388 A2 2.03761 0.00009 -0.00623 0.01303 0.00708 2.04469 A3 2.03761 0.00009 -0.00623 0.01298 0.00708 2.04469 A4 1.75036 -0.00052 -0.00006 -0.02450 -0.02502 1.72534 A5 1.75036 -0.00052 -0.00006 -0.02449 -0.02502 1.72534 A6 1.99004 -0.00005 0.00944 0.01049 0.01868 2.00872 A7 1.82456 0.00003 0.00039 -0.01177 -0.01140 1.81316 A8 1.96834 -0.00015 -0.00137 0.00499 0.00400 1.97234 A9 1.96834 -0.00015 -0.00137 0.00499 0.00400 1.97234 A10 1.87593 0.00007 -0.00508 -0.00271 -0.00834 1.86759 A11 1.87593 0.00007 -0.00508 -0.00271 -0.00834 1.86759 A12 1.94203 0.00015 0.01122 0.00520 0.01626 1.95829 A13 2.25451 -0.00166 0.01184 0.01447 0.02630 2.28081 A14 3.19177 -0.00124 0.01101 -0.01629 -0.00400 3.18777 A15 3.10417 0.00046 -0.00873 0.00756 0.00228 3.10645 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10905 0.00002 -0.00654 -0.00778 -0.01474 -1.12379 D3 1.10905 -0.00002 0.00654 0.00779 0.01474 1.12379 D4 1.22049 0.00008 -0.00026 0.02726 0.02744 1.24793 D5 -3.03016 0.00010 -0.00679 0.01947 0.01270 -3.01746 D6 -0.81205 0.00005 0.00628 0.03504 0.04218 -0.76987 D7 -1.22049 -0.00008 0.00026 -0.02726 -0.02744 -1.24793 D8 0.81205 -0.00005 -0.00628 -0.03504 -0.04218 0.76987 D9 3.03016 -0.00010 0.00679 -0.01948 -0.01270 3.01746 D10 3.14159 -0.00000 0.00000 0.00158 0.00000 3.14159 D11 -1.02071 0.00018 -0.00497 0.00331 -0.00291 -1.02362 D12 1.02071 -0.00018 0.00497 -0.00009 0.00291 1.02362 Item Value Threshold Converged? Maximum Force 0.007716 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.053672 0.001800 NO RMS Displacement 0.020792 0.001200 NO Predicted change in Energy=-3.389100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270822 0.000000 0.073484 2 6 0 -0.078217 -0.000000 1.503073 3 1 0 0.899491 -0.000000 2.014353 4 1 0 -0.599737 0.903268 1.813562 5 1 0 -0.599737 -0.903268 1.813562 6 8 0 -1.231635 0.000000 -0.752303 7 6 0 -1.477870 0.000000 -1.922110 8 8 0 -1.769524 0.000000 -3.019976 9 1 0 0.685604 -0.915015 -0.334642 10 1 0 0.685604 0.915015 -0.334642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471582 0.000000 3 H 2.040146 1.103322 0.000000 4 H 2.145143 1.088247 1.761787 0.000000 5 H 2.145143 1.088247 1.761787 1.806537 0.000000 6 O 1.714439 2.533198 3.492289 2.792643 2.792643 7 C 2.653360 3.700122 4.598650 3.942367 3.942367 8 O 3.705740 4.828923 5.698080 5.054443 5.054443 9 H 1.084372 2.190404 2.529976 3.094033 2.503402 10 H 1.084372 2.190404 2.529976 2.503402 3.094033 6 7 8 9 10 6 O 0.000000 7 C 1.195441 0.000000 8 O 2.330594 1.135946 0.000000 9 H 2.165063 2.835124 3.751790 0.000000 10 H 2.165063 2.835124 3.751790 1.830030 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643205 1.140343 0.000000 2 6 0 -2.103940 0.961995 0.000000 3 1 0 -2.496588 1.993086 0.000000 4 1 0 -2.473655 0.480646 -0.903268 5 1 0 -2.473655 0.480646 0.903268 6 8 0 0.000000 -0.448867 0.000000 7 6 0 1.132693 -0.831079 -0.000000 8 8 0 2.188600 -1.249926 -0.000000 9 1 0 -0.189096 1.504205 0.915015 10 1 0 -0.189096 1.504205 -0.915015 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0716176 2.1961480 2.1081941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 162.0921144694 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.03D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999754 0.000000 -0.000000 0.022159 Ang= 2.54 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.547610131 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.004000182 -0.000000000 0.003988342 2 6 0.001476276 0.000000000 -0.000558099 3 1 -0.000088721 0.000000000 -0.000657502 4 1 -0.000897970 -0.000010791 0.000151078 5 1 -0.000897970 0.000010791 0.000151078 6 8 -0.006513524 0.000000000 -0.005782133 7 6 0.000915825 -0.000000000 0.003539212 8 8 0.000824477 -0.000000000 0.000954243 9 1 0.000590713 -0.000263757 -0.000893110 10 1 0.000590713 0.000263757 -0.000893110 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513524 RMS 0.002079619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004803432 RMS 0.001323153 Search for a local minimum. Step number 8 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.10D-04 DEPred=-3.39D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.2000D+00 3.8793D-01 Trust test= 1.50D+00 RLast= 1.29D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.01816 0.04222 0.04872 Eigenvalues --- 0.05674 0.06215 0.08565 0.12381 0.13112 Eigenvalues --- 0.15098 0.15875 0.16000 0.17427 0.21592 Eigenvalues --- 0.25674 0.29893 0.34760 0.34813 0.34813 Eigenvalues --- 0.34827 0.37909 1.20228 1.57229 RFO step: Lambda=-2.68146465D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 1.56433. Iteration 1 RMS(Cart)= 0.03165844 RMS(Int)= 0.00090831 Iteration 2 RMS(Cart)= 0.00079317 RMS(Int)= 0.00074101 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00074101 ClnCor: largest displacement from symmetrization is 1.57D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78089 -0.00079 -0.01446 -0.00806 -0.02252 2.75837 R2 3.23982 0.00480 0.13716 0.02544 0.16260 3.40242 R3 2.04917 0.00078 -0.00610 0.00458 -0.00159 2.04758 R4 2.04917 0.00078 -0.00610 0.00460 -0.00159 2.04758 R5 2.08498 -0.00038 0.01250 -0.00247 0.01003 2.09500 R6 2.05649 0.00046 -0.00360 0.00277 -0.00092 2.05557 R7 2.05649 0.00046 -0.00360 0.00277 -0.00092 2.05557 R8 2.25906 -0.00475 -0.00779 -0.00248 -0.01027 2.24878 R9 2.14663 -0.00113 0.00056 0.00278 0.00334 2.14996 A1 1.83388 -0.00079 -0.00087 -0.01121 -0.01167 1.82222 A2 2.04469 0.00054 0.01108 0.00688 0.01606 2.06076 A3 2.04469 0.00054 0.01108 0.00689 0.01606 2.06076 A4 1.72534 0.00015 -0.03914 -0.00327 -0.04217 1.68317 A5 1.72534 0.00015 -0.03914 -0.00327 -0.04217 1.68317 A6 2.00872 -0.00081 0.02922 -0.00279 0.02334 2.03206 A7 1.81316 -0.00069 -0.01783 -0.00806 -0.02592 1.78724 A8 1.97234 0.00021 0.00626 0.00256 0.00851 1.98085 A9 1.97234 0.00021 0.00626 0.00256 0.00851 1.98085 A10 1.86759 0.00044 -0.01304 0.00429 -0.00883 1.85876 A11 1.86759 0.00044 -0.01304 0.00429 -0.00883 1.85876 A12 1.95829 -0.00058 0.02544 -0.00548 0.01933 1.97762 A13 2.28081 -0.00293 0.04114 -0.00797 0.03317 2.31399 A14 3.18777 -0.00104 -0.00626 -0.00660 -0.01193 3.17584 A15 3.10645 0.00038 0.00357 0.00264 0.00879 3.11524 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.12379 0.00022 -0.02306 0.00157 -0.02163 -1.14542 D3 1.12379 -0.00022 0.02306 -0.00157 0.02163 1.14542 D4 1.24793 0.00007 0.04292 0.00790 0.05134 1.29927 D5 -3.01746 0.00029 0.01987 0.00948 0.02971 -2.98775 D6 -0.76987 -0.00015 0.06598 0.00633 0.07297 -0.69690 D7 -1.24793 -0.00007 -0.04292 -0.00790 -0.05134 -1.29927 D8 0.76987 0.00015 -0.06598 -0.00633 -0.07297 0.69690 D9 3.01746 -0.00029 -0.01987 -0.00947 -0.02971 2.98775 D10 3.14159 -0.00000 0.00000 -0.00060 -0.00000 3.14159 D11 -1.02362 0.00038 -0.00456 0.00168 -0.00274 -1.02636 D12 1.02362 -0.00038 0.00456 -0.00291 0.00274 1.02636 Item Value Threshold Converged? Maximum Force 0.004803 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.077939 0.001800 NO RMS Displacement 0.031892 0.001200 NO Predicted change in Energy=-1.573201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312065 0.000000 0.105638 2 6 0 -0.078610 -0.000000 1.512051 3 1 0 0.900924 -0.000000 2.031251 4 1 0 -0.591318 0.908685 1.819696 5 1 0 -0.591318 -0.908686 1.819696 6 8 0 -1.248305 0.000000 -0.792689 7 6 0 -1.508950 0.000000 -1.953799 8 8 0 -1.800898 0.000000 -3.053414 9 1 0 0.695602 -0.921029 -0.317028 10 1 0 0.695602 0.921029 -0.317028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459666 0.000000 3 H 2.013638 1.108628 0.000000 4 H 2.140048 1.087761 1.759901 0.000000 5 H 2.140048 1.087761 1.759901 1.817371 0.000000 6 O 1.800485 2.584572 3.548777 2.842868 2.842868 7 C 2.749069 3.749399 4.657050 3.988361 3.988361 8 O 3.800556 4.879524 5.757922 5.102548 5.102548 9 H 1.083532 2.189345 2.530784 3.093479 2.494376 10 H 1.083532 2.189345 2.530784 2.494376 3.093479 6 7 8 9 10 6 O 0.000000 7 C 1.190005 0.000000 8 O 2.327281 1.137711 0.000000 9 H 2.203026 2.896095 3.816886 0.000000 10 H 2.203026 2.896095 3.816886 1.842058 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610326 1.231655 -0.000000 2 6 0 -2.063492 1.094052 -0.000000 3 1 0 -2.402592 2.149546 -0.000000 4 1 0 -2.456399 0.643342 -0.908686 5 1 0 -2.456399 0.643342 0.908686 6 8 0 -0.000000 -0.462230 -0.000000 7 6 0 1.097288 -0.922743 0.000000 8 8 0 2.128539 -1.403272 0.000000 9 1 0 -0.126871 1.535001 0.921029 10 1 0 -0.126871 1.535001 -0.921029 --------------------------------------------------------------------- Rotational constants (GHZ): 30.3354292 2.1307529 2.0452857 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.5744282623 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.02D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999550 -0.000000 0.000000 0.029989 Ang= 3.44 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548029780 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000337566 -0.000000000 0.002420028 2 6 0.002941212 0.000000000 -0.000180706 3 1 -0.000370889 0.000000000 -0.000686138 4 1 -0.001388502 -0.000149937 0.000351697 5 1 -0.001388502 0.000149937 0.000351697 6 8 -0.004757498 -0.000000000 -0.001696356 7 6 0.001683500 -0.000000000 0.001396073 8 8 0.000112537 -0.000000000 0.000186705 9 1 0.001415288 -0.000096144 -0.001071500 10 1 0.001415288 0.000096144 -0.001071500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757498 RMS 0.001367155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290150 RMS 0.000956240 Search for a local minimum. Step number 9 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.20D-04 DEPred=-1.57D-04 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.2000D+00 6.9214D-01 Trust test= 2.67D+00 RLast= 2.31D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.01049 0.04221 0.04686 Eigenvalues --- 0.05839 0.06363 0.07924 0.12179 0.12988 Eigenvalues --- 0.14863 0.15875 0.16000 0.17165 0.21523 Eigenvalues --- 0.26056 0.29917 0.34761 0.34813 0.34813 Eigenvalues --- 0.34826 0.38795 1.17899 1.57421 RFO step: Lambda=-1.48273557D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.53380. Iteration 1 RMS(Cart)= 0.01840136 RMS(Int)= 0.00042585 Iteration 2 RMS(Cart)= 0.00021512 RMS(Int)= 0.00040386 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040386 ClnCor: largest displacement from symmetrization is 1.91D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75837 -0.00010 -0.01202 0.00051 -0.01151 2.74686 R2 3.40242 0.00262 0.08680 0.01751 0.10430 3.50673 R3 2.04758 0.00100 -0.00085 0.00197 0.00154 2.04912 R4 2.04758 0.00100 -0.00085 0.00201 0.00154 2.04912 R5 2.09500 -0.00065 0.00535 -0.00061 0.00474 2.09974 R6 2.05557 0.00063 -0.00049 0.00132 0.00095 2.05652 R7 2.05557 0.00063 -0.00049 0.00132 0.00095 2.05652 R8 2.24878 -0.00194 -0.00548 0.00071 -0.00478 2.24401 R9 2.14996 -0.00021 0.00178 0.00016 0.00194 2.15191 A1 1.82222 -0.00102 -0.00623 -0.00084 -0.00681 1.81541 A2 2.06076 0.00065 0.00857 0.00382 0.01095 2.07171 A3 2.06076 0.00065 0.00857 0.00387 0.01095 2.07171 A4 1.68317 0.00048 -0.02251 0.00325 -0.01872 1.66445 A5 1.68317 0.00048 -0.02251 0.00324 -0.01872 1.66445 A6 2.03206 -0.00132 0.01246 -0.01111 0.00017 2.03224 A7 1.78724 -0.00051 -0.01383 0.00035 -0.01347 1.77377 A8 1.98085 0.00045 0.00454 0.00166 0.00580 1.98665 A9 1.98085 0.00045 0.00454 0.00166 0.00580 1.98665 A10 1.85876 0.00041 -0.00471 0.00361 -0.00076 1.85801 A11 1.85876 0.00041 -0.00471 0.00361 -0.00076 1.85801 A12 1.97762 -0.00111 0.01032 -0.00932 0.00068 1.97830 A13 2.31399 -0.00329 0.01771 -0.01094 0.00677 2.32076 A14 3.17584 -0.00011 -0.00637 0.00079 -0.00545 3.17039 A15 3.11524 0.00004 0.00469 -0.00051 0.00455 3.11978 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.14542 0.00038 -0.01155 0.00517 -0.00615 -1.15158 D3 1.14542 -0.00038 0.01155 -0.00518 0.00615 1.15158 D4 1.29927 -0.00022 0.02741 -0.00499 0.02242 1.32168 D5 -2.98775 0.00016 0.01586 0.00019 0.01626 -2.97149 D6 -0.69690 -0.00060 0.03895 -0.01016 0.02857 -0.66833 D7 -1.29927 0.00022 -0.02741 0.00499 -0.02242 -1.32168 D8 0.69690 0.00060 -0.03895 0.01017 -0.02857 0.66833 D9 2.98775 -0.00016 -0.01586 -0.00019 -0.01626 2.97149 D10 3.14159 -0.00000 0.00000 -0.00189 -0.00000 3.14159 D11 -1.02636 0.00059 -0.00146 0.00316 0.00310 -1.02326 D12 1.02636 -0.00059 0.00146 -0.00700 -0.00310 1.02326 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.041288 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-7.936811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332835 0.000000 0.123905 2 6 0 -0.076088 -0.000000 1.518776 3 1 0 0.905272 -0.000000 2.039888 4 1 0 -0.588620 0.909312 1.826649 5 1 0 -0.588620 -0.909312 1.826649 6 8 0 -1.268463 0.000000 -0.813855 7 6 0 -1.527814 0.000000 -1.972664 8 8 0 -1.812425 0.000000 -3.075263 9 1 0 0.704353 -0.921771 -0.309824 10 1 0 0.704353 0.921771 -0.309824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453576 0.000000 3 H 1.999668 1.111137 0.000000 4 H 2.138987 1.088266 1.761827 0.000000 5 H 2.138987 1.088266 1.761827 1.818623 0.000000 6 O 1.855680 2.619718 3.587335 2.874246 2.874246 7 C 2.803145 3.781225 4.692599 4.017924 4.017924 8 O 3.851859 4.911218 5.792292 5.133545 5.133545 9 H 1.084347 2.191467 2.532031 3.096637 2.497289 10 H 1.084347 2.191467 2.532031 2.497289 3.096637 6 7 8 9 10 6 O 0.000000 7 C 1.187478 0.000000 8 O 2.325911 1.138739 0.000000 9 H 2.235108 2.932109 3.851166 0.000000 10 H 2.235108 2.932109 3.851166 1.843542 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600507 1.276161 -0.000000 2 6 0 -2.048844 1.152863 -0.000000 3 1 0 -2.364341 2.218268 -0.000000 4 1 0 -2.452513 0.711811 -0.909312 5 1 0 -2.452513 0.711811 0.909312 6 8 0 -0.000000 -0.479669 0.000000 7 6 0 1.084067 -0.964336 0.000000 8 8 0 2.108021 -1.462578 0.000000 9 1 0 -0.101546 1.553981 0.921771 10 1 0 -0.101546 1.553981 -0.921771 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7361445 2.0930665 2.0079360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.6279762550 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.01D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000000 -0.000000 0.011905 Ang= 1.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548190257 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000085934 -0.000000000 0.001268836 2 6 0.001866340 0.000000000 -0.000195422 3 1 -0.000372103 0.000000000 -0.000480126 4 1 -0.000817271 -0.000138353 0.000177002 5 1 -0.000817271 0.000138353 0.000177002 6 8 -0.002945102 -0.000000000 0.000144578 7 6 0.001565166 0.000000000 0.000325925 8 8 -0.000141169 0.000000000 -0.000096973 9 1 0.000787738 0.000063721 -0.000660411 10 1 0.000787738 -0.000063721 -0.000660411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945102 RMS 0.000823526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763854 RMS 0.000617259 Search for a local minimum. Step number 10 out of a maximum of 46 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= -1.60D-04 DEPred=-7.94D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.2000D+00 3.7545D-01 Trust test= 2.02D+00 RLast= 1.25D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00369 0.00701 0.04215 0.04576 Eigenvalues --- 0.05900 0.06415 0.06972 0.11758 0.12927 Eigenvalues --- 0.14382 0.15861 0.16000 0.16727 0.20711 Eigenvalues --- 0.25080 0.29720 0.34777 0.34813 0.34813 Eigenvalues --- 0.34826 0.36290 1.16030 1.57749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.03503239D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45439 -0.45439 Iteration 1 RMS(Cart)= 0.00878588 RMS(Int)= 0.00008155 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00007392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007392 ClnCor: largest displacement from symmetrization is 6.22D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74686 -0.00027 -0.00523 -0.00053 -0.00576 2.74110 R2 3.50673 0.00112 0.04740 0.00555 0.05295 3.55967 R3 2.04912 0.00048 0.00070 0.00041 0.00125 2.05037 R4 2.04912 0.00048 0.00070 0.00043 0.00125 2.05037 R5 2.09974 -0.00055 0.00215 -0.00101 0.00114 2.10089 R6 2.05652 0.00032 0.00043 0.00031 0.00078 2.05731 R7 2.05652 0.00032 0.00043 0.00031 0.00078 2.05731 R8 2.24401 -0.00053 -0.00217 0.00097 -0.00120 2.24281 R9 2.15191 0.00013 0.00088 0.00000 0.00088 2.15279 A1 1.81541 -0.00078 -0.00309 -0.00150 -0.00452 1.81088 A2 2.07171 0.00044 0.00498 0.00162 0.00628 2.07799 A3 2.07171 0.00044 0.00498 0.00163 0.00628 2.07799 A4 1.66445 0.00034 -0.00851 0.00226 -0.00608 1.65838 A5 1.66445 0.00034 -0.00851 0.00226 -0.00608 1.65838 A6 2.03224 -0.00086 0.00008 -0.00487 -0.00494 2.02730 A7 1.77377 -0.00028 -0.00612 0.00093 -0.00518 1.76859 A8 1.98665 0.00025 0.00263 -0.00015 0.00239 1.98904 A9 1.98665 0.00025 0.00263 -0.00015 0.00239 1.98904 A10 1.85801 0.00025 -0.00034 0.00225 0.00202 1.86003 A11 1.85801 0.00025 -0.00034 0.00225 0.00202 1.86003 A12 1.97830 -0.00066 0.00031 -0.00400 -0.00374 1.97456 A13 2.32076 -0.00276 0.00308 -0.01295 -0.00987 2.31089 A14 3.17039 0.00021 -0.00247 0.00061 -0.00180 3.16860 A15 3.11978 -0.00008 0.00207 -0.00037 0.00190 3.12168 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.15158 0.00024 -0.00280 0.00310 0.00039 -1.15119 D3 1.15158 -0.00024 0.00280 -0.00310 -0.00039 1.15119 D4 1.32168 -0.00009 0.01019 -0.00243 0.00772 1.32940 D5 -2.97149 0.00014 0.00739 0.00067 0.00811 -2.96338 D6 -0.66833 -0.00033 0.01298 -0.00554 0.00733 -0.66100 D7 -1.32168 0.00009 -0.01019 0.00243 -0.00772 -1.32940 D8 0.66833 0.00033 -0.01298 0.00554 -0.00733 0.66100 D9 2.97149 -0.00014 -0.00739 -0.00067 -0.00811 2.96338 D10 3.14159 0.00000 -0.00000 -0.00064 -0.00000 3.14159 D11 -1.02326 0.00039 0.00141 0.00148 0.00341 -1.01986 D12 1.02326 -0.00039 -0.00141 -0.00277 -0.00341 1.01986 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.034458 0.001800 NO RMS Displacement 0.008774 0.001200 NO Predicted change in Energy=-5.193075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339767 0.000000 0.131465 2 6 0 -0.073142 -0.000000 1.521982 3 1 0 0.909635 -0.000000 2.041712 4 1 0 -0.587544 0.908537 1.830488 5 1 0 -0.587544 -0.908537 1.830488 6 8 0 -1.286697 0.000000 -0.818762 7 6 0 -1.535672 0.000000 -1.979195 8 8 0 -1.808287 0.000000 -3.085302 9 1 0 0.707132 -0.920918 -0.309208 10 1 0 0.707132 0.920918 -0.309208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450528 0.000000 3 H 1.993438 1.111743 0.000000 4 H 2.138229 1.088680 1.763973 0.000000 5 H 2.138229 1.088680 1.763973 1.817074 0.000000 6 O 1.883698 2.636626 3.606409 2.886655 2.886655 7 C 2.823501 3.794368 4.706083 4.029648 4.029648 8 O 3.868039 4.923189 5.802876 5.145934 5.145934 9 H 1.085006 2.193211 2.532967 3.098611 2.500927 10 H 1.085006 2.193211 2.532967 2.500927 3.098611 6 7 8 9 10 6 O 0.000000 7 C 1.186842 0.000000 8 O 2.325781 1.139207 0.000000 9 H 2.254571 2.943996 3.857735 0.000000 10 H 2.254571 2.943996 3.857735 1.841835 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609381 1.286542 -0.000000 2 6 0 -2.054124 1.157124 -0.000000 3 1 0 -2.368979 2.223350 -0.000000 4 1 0 -2.458372 0.713989 -0.908537 5 1 0 -2.458372 0.713989 0.908537 6 8 0 0.000000 -0.495864 -0.000000 7 6 0 1.088163 -0.969671 0.000000 8 8 0 2.118396 -1.455894 0.000000 9 1 0 -0.104696 1.559383 0.920918 10 1 0 -0.104696 1.559383 -0.920918 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2826656 2.0796331 1.9934035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.2055008928 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 1.00D-04 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000859 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548262054 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000417154 -0.000000000 0.000226823 2 6 0.000506304 0.000000000 -0.000152125 3 1 -0.000222278 0.000000000 -0.000176972 4 1 -0.000241262 -0.000039848 0.000079542 5 1 -0.000241262 0.000039848 0.000079542 6 8 -0.001591552 -0.000000000 0.000462045 7 6 0.001226565 0.000000000 0.000194935 8 8 -0.000154173 0.000000000 -0.000124868 9 1 0.000150252 0.000029816 -0.000294461 10 1 0.000150252 -0.000029816 -0.000294461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591552 RMS 0.000418991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060364 RMS 0.000378142 Search for a local minimum. Step number 11 out of a maximum of 46 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= -7.18D-05 DEPred=-5.19D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 1.2000D+00 1.7970D-01 Trust test= 1.38D+00 RLast= 5.99D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00369 0.00724 0.04197 0.04418 Eigenvalues --- 0.05921 0.06034 0.06427 0.11275 0.12672 Eigenvalues --- 0.12899 0.15881 0.16000 0.16262 0.18109 Eigenvalues --- 0.23943 0.28931 0.34738 0.34812 0.34813 Eigenvalues --- 0.34817 0.34889 1.15490 1.57220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-4.96391703D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20109 -1.58893 0.38784 Iteration 1 RMS(Cart)= 0.00977853 RMS(Int)= 0.00009740 Iteration 2 RMS(Cart)= 0.00014042 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005831 ClnCor: largest displacement from symmetrization is 6.13D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74110 -0.00011 -0.00245 0.00149 -0.00096 2.74014 R2 3.55967 0.00018 0.02314 -0.00271 0.02043 3.58010 R3 2.05037 0.00015 0.00090 0.00006 0.00087 2.05123 R4 2.05037 0.00015 0.00090 0.00006 0.00087 2.05123 R5 2.10089 -0.00028 -0.00046 -0.00020 -0.00066 2.10023 R6 2.05731 0.00010 0.00057 -0.00001 0.00052 2.05782 R7 2.05731 0.00010 0.00057 -0.00001 0.00052 2.05782 R8 2.24281 -0.00029 0.00041 0.00006 0.00047 2.24327 R9 2.15279 0.00016 0.00031 -0.00019 0.00012 2.15291 A1 1.81088 -0.00042 -0.00279 -0.00134 -0.00417 1.80672 A2 2.07799 0.00020 0.00330 -0.00031 0.00324 2.08123 A3 2.07799 0.00020 0.00330 -0.00031 0.00324 2.08123 A4 1.65838 0.00011 -0.00004 -0.00051 -0.00065 1.65772 A5 1.65838 0.00011 -0.00004 -0.00051 -0.00065 1.65772 A6 2.02730 -0.00032 -0.00600 0.00180 -0.00407 2.02323 A7 1.76859 -0.00006 -0.00099 0.00096 -0.00005 1.76854 A8 1.98904 0.00010 0.00062 -0.00017 0.00053 1.98957 A9 1.98904 0.00010 0.00062 -0.00017 0.00053 1.98957 A10 1.86003 0.00005 0.00272 -0.00088 0.00176 1.86178 A11 1.86003 0.00005 0.00272 -0.00088 0.00176 1.86178 A12 1.97456 -0.00022 -0.00476 0.00098 -0.00376 1.97080 A13 2.31089 -0.00206 -0.01448 -0.00998 -0.02446 2.28642 A14 3.16860 0.00023 -0.00005 -0.00039 -0.00034 3.16826 A15 3.12168 -0.00008 0.00051 0.00014 0.00093 3.12261 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.15119 0.00007 0.00285 -0.00055 0.00225 -1.14894 D3 1.15119 -0.00007 -0.00285 0.00055 -0.00225 1.14894 D4 1.32940 0.00005 0.00058 0.00158 0.00218 1.33158 D5 -2.96338 0.00011 0.00343 0.00103 0.00443 -2.95895 D6 -0.66100 -0.00002 -0.00228 0.00213 -0.00007 -0.66107 D7 -1.32940 -0.00005 -0.00058 -0.00158 -0.00218 -1.33158 D8 0.66100 0.00002 0.00228 -0.00213 0.00007 0.66107 D9 2.96338 -0.00011 -0.00343 -0.00103 -0.00443 2.95895 D10 3.14159 0.00000 0.00000 0.00030 0.00000 3.14159 D11 -1.01986 0.00015 0.00289 -0.00054 0.00216 -1.01770 D12 1.01986 -0.00015 -0.00289 0.00114 -0.00216 1.01770 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.037046 0.001800 NO RMS Displacement 0.009835 0.001200 NO Predicted change in Energy=-2.296468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337569 0.000000 0.131237 2 6 0 -0.070241 -0.000000 1.522729 3 1 0 0.914098 -0.000000 2.038744 4 1 0 -0.585687 0.907637 1.833102 5 1 0 -0.585687 -0.907637 1.833102 6 8 0 -1.305570 0.000000 -0.811768 7 6 0 -1.535143 0.000000 -1.976447 8 8 0 -1.788683 0.000000 -3.087147 9 1 0 0.702063 -0.920137 -0.314552 10 1 0 0.702063 0.920137 -0.314552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450020 0.000000 3 H 1.992728 1.111392 0.000000 4 H 2.138352 1.088954 1.765063 0.000000 5 H 2.138352 1.088954 1.765063 1.815273 0.000000 6 O 1.894509 2.641197 3.612803 2.887452 2.887452 7 C 2.819464 3.793438 4.703247 4.029632 4.029632 8 O 3.857323 4.919756 5.794806 5.145858 5.145858 9 H 1.085466 2.195156 2.535668 3.100238 2.504171 10 H 1.085466 2.195156 2.535668 2.504171 3.100238 6 7 8 9 10 6 O 0.000000 7 C 1.187088 0.000000 8 O 2.326101 1.139271 0.000000 9 H 2.263729 2.934899 3.838978 0.000000 10 H 2.263729 2.934899 3.838978 1.840275 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631562 1.272527 0.000000 2 6 0 -2.073755 1.122070 0.000000 3 1 0 -2.403996 2.183265 0.000000 4 1 0 -2.471909 0.670972 -0.907637 5 1 0 -2.471909 0.670972 0.907637 6 8 0 -0.000000 -0.513613 -0.000000 7 6 0 1.104265 -0.949249 -0.000000 8 8 0 2.151116 -1.398736 -0.000000 9 1 0 -0.127402 1.550747 0.920137 10 1 0 -0.127402 1.550747 -0.920137 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8351533 2.0842359 1.9954219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.1360600591 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.90D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999950 -0.000000 0.000000 -0.010046 Ang= -1.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548302137 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000207046 0.000000000 -0.000170375 2 6 -0.000208235 0.000000000 -0.000310135 3 1 -0.000008881 -0.000000000 0.000068378 4 1 0.000121710 0.000034382 -0.000024336 5 1 0.000121710 -0.000034382 -0.000024336 6 8 -0.000402867 -0.000000000 0.000238659 7 6 0.000663993 -0.000000000 0.000347441 8 8 -0.000098816 0.000000000 -0.000186066 9 1 -0.000197830 0.000001234 0.000030386 10 1 -0.000197830 -0.000001234 0.000030386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663993 RMS 0.000196192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054223 RMS 0.000206579 Search for a local minimum. Step number 12 out of a maximum of 46 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 7 8 9 10 11 12 DE= -4.01D-05 DEPred=-2.30D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.2000D+00 1.0241D-01 Trust test= 1.75D+00 RLast= 3.41D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00369 0.00801 0.03911 0.04237 Eigenvalues --- 0.04953 0.05935 0.06419 0.09934 0.11926 Eigenvalues --- 0.12879 0.15448 0.15927 0.16000 0.17872 Eigenvalues --- 0.24796 0.28873 0.34779 0.34813 0.34813 Eigenvalues --- 0.34820 0.35833 1.14699 1.57001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-1.99650904D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23361 -2.00000 0.64683 0.11957 Iteration 1 RMS(Cart)= 0.01532643 RMS(Int)= 0.00010687 Iteration 2 RMS(Cart)= 0.00013981 RMS(Int)= 0.00004328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004328 ClnCor: largest displacement from symmetrization is 2.80D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74014 -0.00029 0.00461 -0.00208 0.00253 2.74267 R2 3.58010 -0.00034 -0.02784 0.00104 -0.02681 3.55330 R3 2.05123 -0.00008 -0.00007 0.00005 -0.00004 2.05120 R4 2.05123 -0.00008 -0.00007 0.00005 -0.00004 2.05120 R5 2.10023 0.00002 -0.00226 0.00033 -0.00193 2.09829 R6 2.05782 -0.00004 -0.00008 0.00008 -0.00001 2.05782 R7 2.05782 -0.00004 -0.00008 0.00008 -0.00001 2.05782 R8 2.24327 -0.00027 0.00207 -0.00024 0.00182 2.24510 R9 2.15291 0.00020 -0.00076 0.00008 -0.00068 2.15223 A1 1.80672 0.00003 -0.00086 0.00066 -0.00025 1.80647 A2 2.08123 -0.00002 -0.00213 -0.00023 -0.00222 2.07900 A3 2.08123 -0.00002 -0.00213 -0.00023 -0.00222 2.07900 A4 1.65772 -0.00007 0.00609 -0.00002 0.00600 1.66372 A5 1.65772 -0.00007 0.00609 -0.00002 0.00600 1.66372 A6 2.02323 0.00009 -0.00126 0.00017 -0.00096 2.02227 A7 1.76854 0.00008 0.00552 0.00041 0.00593 1.77447 A8 1.98957 -0.00005 -0.00187 -0.00042 -0.00228 1.98728 A9 1.98957 -0.00005 -0.00187 -0.00042 -0.00228 1.98728 A10 1.86178 -0.00005 0.00071 0.00021 0.00090 1.86268 A11 1.86178 -0.00005 0.00071 0.00021 0.00090 1.86268 A12 1.97080 0.00011 -0.00185 0.00015 -0.00172 1.96908 A13 2.28642 -0.00105 -0.02342 -0.00596 -0.02938 2.25704 A14 3.16826 0.00011 0.00161 -0.00084 0.00091 3.16917 A15 3.12261 -0.00004 -0.00085 0.00037 -0.00010 3.12251 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.14894 -0.00003 0.00321 0.00031 0.00351 -1.14542 D3 1.14894 0.00003 -0.00321 -0.00031 -0.00351 1.14542 D4 1.33158 0.00007 -0.00591 -0.00031 -0.00624 1.32535 D5 -2.95895 0.00004 -0.00269 0.00000 -0.00272 -2.96167 D6 -0.66107 0.00010 -0.00912 -0.00061 -0.00975 -0.67082 D7 -1.33158 -0.00007 0.00591 0.00031 0.00624 -1.32535 D8 0.66107 -0.00010 0.00912 0.00061 0.00975 0.67082 D9 2.95895 -0.00004 0.00269 -0.00000 0.00272 2.96167 D10 3.14159 0.00000 -0.00000 -0.00005 0.00000 3.14159 D11 -1.01770 -0.00003 -0.00032 -0.00014 -0.00039 -1.01809 D12 1.01770 0.00003 0.00032 0.00003 0.00039 1.01809 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.055483 0.001800 NO RMS Displacement 0.015405 0.001200 NO Predicted change in Energy=-1.971679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324552 0.000000 0.122869 2 6 0 -0.068432 -0.000000 1.520009 3 1 0 0.917552 -0.000000 2.030652 4 1 0 -0.583316 0.907116 1.832814 5 1 0 -0.583316 -0.907116 1.832814 6 8 0 -1.316617 0.000000 -0.794836 7 6 0 -1.525087 0.000000 -1.964457 8 8 0 -1.759323 0.000000 -3.079021 9 1 0 0.689384 -0.919845 -0.323198 10 1 0 0.689384 0.919845 -0.323198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451357 0.000000 3 H 1.997820 1.110369 0.000000 4 H 2.137989 1.088950 1.764824 0.000000 5 H 2.137989 1.088950 1.764824 1.814231 0.000000 6 O 1.880324 2.629920 3.602068 2.874915 2.874915 7 C 2.788924 3.776685 4.682668 4.016100 4.016100 8 O 3.820293 4.900020 5.768399 5.131469 5.131469 9 H 1.085446 2.194952 2.537476 3.099345 2.503661 10 H 1.085446 2.194952 2.537476 2.503661 3.099345 6 7 8 9 10 6 O 0.000000 7 C 1.188054 0.000000 8 O 2.326690 1.138912 0.000000 9 H 2.256679 2.905810 3.799585 0.000000 10 H 2.256679 2.905810 3.799585 1.839689 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656480 1.236450 -0.000000 2 6 0 -2.097230 1.061301 -0.000000 3 1 0 -2.451410 2.113668 -0.000000 4 1 0 -2.484952 0.600189 -0.907116 5 1 0 -2.484952 0.600189 0.907116 6 8 0 0.000000 -0.525552 -0.000000 7 6 0 1.124102 -0.910088 0.000000 8 8 0 2.189860 -1.311684 0.000000 9 1 0 -0.159958 1.528930 0.919845 10 1 0 -0.159958 1.528930 -0.919845 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6338806 2.1076813 2.0158622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.5216115961 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.80D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999884 0.000000 0.000000 -0.015240 Ang= -1.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548322186 A.U. after 10 cycles NFock= 10 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 0.000009930 0.000000000 -0.000142487 2 6 -0.000204883 -0.000000000 -0.000044113 3 1 0.000066623 -0.000000000 0.000062674 4 1 0.000082164 0.000020256 0.000021674 5 1 0.000082164 -0.000020256 0.000021674 6 8 0.000188046 0.000000000 -0.000158486 7 6 0.000027489 -0.000000000 0.000301080 8 8 0.000005317 0.000000000 -0.000121340 9 1 -0.000128425 -0.000006446 0.000029662 10 1 -0.000128425 0.000006446 0.000029662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301080 RMS 0.000098220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245079 RMS 0.000080329 Search for a local minimum. Step number 13 out of a maximum of 46 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= -2.00D-05 DEPred=-1.97D-06 R= 1.02D+01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 1.2000D+00 1.3541D-01 Trust test= 1.02D+01 RLast= 4.51D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00369 0.00621 0.04006 0.04341 Eigenvalues --- 0.04932 0.05927 0.06393 0.08031 0.11812 Eigenvalues --- 0.12889 0.15407 0.15935 0.16000 0.17886 Eigenvalues --- 0.25285 0.28625 0.34795 0.34813 0.34814 Eigenvalues --- 0.34819 0.35931 1.13289 1.57012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.08394764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07427 0.05324 -0.34859 0.20946 0.01163 Iteration 1 RMS(Cart)= 0.00333012 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 ClnCor: largest displacement from symmetrization is 4.71D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74267 0.00005 0.00147 0.00001 0.00148 2.74414 R2 3.55330 -0.00020 -0.01230 -0.00016 -0.01246 3.54083 R3 2.05120 -0.00005 -0.00019 0.00002 -0.00016 2.05103 R4 2.05120 -0.00005 -0.00019 0.00002 -0.00016 2.05103 R5 2.09829 0.00009 -0.00054 0.00018 -0.00036 2.09794 R6 2.05782 -0.00002 -0.00012 0.00007 -0.00005 2.05776 R7 2.05782 -0.00002 -0.00012 0.00007 -0.00005 2.05776 R8 2.24510 -0.00018 0.00052 -0.00023 0.00028 2.24538 R9 2.15223 0.00012 -0.00025 0.00005 -0.00021 2.15203 A1 1.80647 0.00025 0.00053 0.00102 0.00154 1.80801 A2 2.07900 -0.00004 -0.00127 0.00006 -0.00120 2.07780 A3 2.07900 -0.00004 -0.00127 0.00006 -0.00120 2.07780 A4 1.66372 -0.00013 0.00192 -0.00045 0.00147 1.66519 A5 1.66372 -0.00013 0.00192 -0.00045 0.00147 1.66519 A6 2.02227 0.00008 0.00050 -0.00020 0.00030 2.02257 A7 1.77447 0.00001 0.00174 -0.00030 0.00143 1.77590 A8 1.98728 0.00002 -0.00070 0.00033 -0.00037 1.98691 A9 1.98728 0.00002 -0.00070 0.00033 -0.00037 1.98691 A10 1.86268 -0.00004 -0.00015 -0.00012 -0.00027 1.86241 A11 1.86268 -0.00004 -0.00015 -0.00012 -0.00027 1.86241 A12 1.96908 0.00003 0.00021 -0.00020 0.00001 1.96909 A13 2.25704 -0.00006 -0.00320 -0.00017 -0.00337 2.25368 A14 3.16917 -0.00006 0.00049 -0.00057 -0.00006 3.16911 A15 3.12251 0.00002 -0.00036 0.00035 0.00006 3.12257 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.14542 -0.00004 0.00053 -0.00018 0.00036 -1.14507 D3 1.14542 0.00004 -0.00053 0.00018 -0.00036 1.14507 D4 1.32535 0.00002 -0.00215 -0.00013 -0.00229 1.32306 D5 -2.96167 -0.00002 -0.00162 -0.00031 -0.00193 -2.96360 D6 -0.67082 0.00005 -0.00269 0.00005 -0.00264 -0.67346 D7 -1.32535 -0.00002 0.00215 0.00013 0.00229 -1.32306 D8 0.67082 -0.00005 0.00269 -0.00005 0.00264 0.67346 D9 2.96167 0.00002 0.00162 0.00031 0.00193 2.96360 D10 3.14159 -0.00000 0.00000 -0.00002 0.00000 3.14159 D11 -1.01809 -0.00002 -0.00054 0.00015 -0.00038 -1.01847 D12 1.01809 0.00002 0.00054 -0.00020 0.00038 1.01847 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009871 0.001800 NO RMS Displacement 0.003331 0.001200 NO Predicted change in Energy=-9.559148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320666 0.000000 0.120433 2 6 0 -0.068447 -0.000000 1.519467 3 1 0 0.918125 -0.000000 2.028559 4 1 0 -0.582679 0.907094 1.833304 5 1 0 -0.582679 -0.907094 1.833304 6 8 0 -1.316003 0.000000 -0.791802 7 6 0 -1.522172 0.000000 -1.961983 8 8 0 -1.754100 0.000000 -3.076918 9 1 0 0.686035 -0.919858 -0.324957 10 1 0 0.686035 0.919858 -0.324957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452139 0.000000 3 H 1.999476 1.110180 0.000000 4 H 2.138406 1.088921 1.764472 0.000000 5 H 2.138406 1.088921 1.764472 1.814189 0.000000 6 O 1.873729 2.626473 3.598023 2.872589 2.872589 7 C 2.780739 3.772772 4.677550 4.013685 4.013685 8 O 3.811523 4.895732 5.762525 5.128872 5.128872 9 H 1.085359 2.194831 2.537527 3.099271 2.503575 10 H 1.085359 2.194831 2.537527 2.503575 3.099271 6 7 8 9 10 6 O 0.000000 7 C 1.188204 0.000000 8 O 2.326733 1.138803 0.000000 9 H 2.252163 2.898649 3.791265 0.000000 10 H 2.252163 2.898649 3.791265 1.839716 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659103 1.228450 -0.000000 2 6 0 -2.100406 1.051384 -0.000000 3 1 0 -2.457365 2.102613 -0.000000 4 1 0 -2.487119 0.589452 -0.907094 5 1 0 -2.487119 0.589452 0.907094 6 8 0 0.000000 -0.525529 0.000000 7 6 0 1.126597 -0.903165 0.000000 8 8 0 2.194735 -1.298072 0.000000 9 1 0 -0.164399 1.523635 0.919858 10 1 0 -0.164399 1.523635 -0.919858 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6825173 2.1130966 2.0210568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.6434057864 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.81D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002348 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548323652 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000055521 -0.000000000 0.000039659 2 6 -0.000003765 0.000000000 -0.000030984 3 1 0.000035219 0.000000000 -0.000001001 4 1 0.000006849 -0.000000304 0.000002954 5 1 0.000006849 0.000000304 0.000002954 6 8 0.000058209 0.000000000 -0.000075059 7 6 -0.000003209 -0.000000000 0.000112379 8 8 -0.000005814 0.000000000 -0.000071670 9 1 -0.000019409 -0.000003762 0.000010384 10 1 -0.000019409 0.000003762 0.000010384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112379 RMS 0.000034064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118573 RMS 0.000029987 Search for a local minimum. Step number 14 out of a maximum of 46 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 14 DE= -1.47D-06 DEPred=-9.56D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.2000D+00 4.3854D-02 Trust test= 1.53D+00 RLast= 1.46D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00369 0.00627 0.03983 0.04276 Eigenvalues --- 0.05271 0.05917 0.06387 0.06908 0.11334 Eigenvalues --- 0.12898 0.15028 0.15967 0.16000 0.17283 Eigenvalues --- 0.22448 0.28861 0.34284 0.34766 0.34813 Eigenvalues --- 0.34813 0.34822 1.12355 1.56884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.77702199D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.46955 -0.45582 -0.22015 0.38586 -0.17944 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00057278 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000317 ClnCor: largest displacement from symmetrization is 2.49D-05 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74414 -0.00004 -0.00011 -0.00003 -0.00014 2.74401 R2 3.54083 -0.00003 -0.00094 0.00000 -0.00093 3.53990 R3 2.05103 -0.00001 -0.00003 -0.00001 -0.00004 2.05100 R4 2.05103 -0.00001 -0.00003 -0.00001 -0.00004 2.05100 R5 2.09794 0.00003 0.00015 -0.00002 0.00013 2.09806 R6 2.05776 -0.00000 0.00001 -0.00002 -0.00001 2.05775 R7 2.05776 -0.00000 0.00001 -0.00002 -0.00001 2.05775 R8 2.24538 -0.00004 -0.00015 0.00005 -0.00010 2.24528 R9 2.15203 0.00007 0.00003 0.00002 0.00005 2.15207 A1 1.80801 0.00012 0.00077 0.00015 0.00093 1.80894 A2 2.07780 -0.00002 -0.00014 -0.00005 -0.00019 2.07761 A3 2.07780 -0.00002 -0.00014 -0.00005 -0.00019 2.07761 A4 1.66519 -0.00005 -0.00018 -0.00006 -0.00024 1.66496 A5 1.66519 -0.00005 -0.00018 -0.00006 -0.00024 1.66496 A6 2.02257 0.00002 0.00008 0.00008 0.00016 2.02273 A7 1.77590 -0.00003 -0.00016 -0.00028 -0.00044 1.77546 A8 1.98691 0.00001 0.00011 0.00005 0.00016 1.98707 A9 1.98691 0.00001 0.00011 0.00005 0.00016 1.98707 A10 1.86241 0.00001 -0.00011 0.00007 -0.00004 1.86236 A11 1.86241 0.00001 -0.00011 0.00007 -0.00004 1.86236 A12 1.96909 -0.00000 0.00009 0.00002 0.00011 1.96920 A13 2.25368 0.00002 0.00129 -0.00011 0.00119 2.25486 A14 3.16911 -0.00002 -0.00027 0.00015 -0.00013 3.16898 A15 3.12257 0.00001 0.00018 -0.00009 0.00006 3.12263 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.14507 -0.00001 -0.00018 -0.00006 -0.00024 -1.14531 D3 1.14507 0.00001 0.00018 0.00006 0.00024 1.14531 D4 1.32306 -0.00001 -0.00022 -0.00001 -0.00023 1.32283 D5 -2.96360 -0.00001 -0.00040 -0.00007 -0.00047 -2.96407 D6 -0.67346 -0.00000 -0.00004 0.00005 0.00001 -0.67345 D7 -1.32306 0.00001 0.00022 0.00001 0.00023 -1.32283 D8 0.67346 0.00000 0.00004 -0.00005 -0.00001 0.67345 D9 2.96360 0.00001 0.00040 0.00007 0.00047 2.96407 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.01847 -0.00000 -0.00002 -0.00003 -0.00004 -1.01851 D12 1.01847 0.00000 0.00002 0.00003 0.00004 1.01851 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-6.723358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4521 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8737 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1102 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0889 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1882 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1388 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 103.5912 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 119.0491 -DE/DX = 0.0 ! ! A3 A(2,1,10) 119.0491 -DE/DX = 0.0 ! ! A4 A(6,1,9) 95.4085 -DE/DX = -0.0001 ! ! A5 A(6,1,10) 95.4085 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 115.8848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.7518 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.8416 -DE/DX = 0.0 ! ! A9 A(1,2,5) 113.8416 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.7082 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.7082 -DE/DX = 0.0 ! ! A12 A(4,2,5) 112.8208 -DE/DX = 0.0 ! ! A13 A(1,6,7) 129.1262 -DE/DX = 0.0 ! ! A14 L(6,7,8,9,-1) 181.5766 -DE/DX = 0.0 ! ! A15 L(6,7,8,9,-2) 178.9103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.6076 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.6076 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 75.8058 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -169.8018 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -38.5866 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -75.8058 -DE/DX = 0.0 ! ! D8 D(10,1,2,4) 38.5866 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 169.8018 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,6,7) -58.3539 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 58.3539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320666 0.000000 0.120433 2 6 0 -0.068447 -0.000000 1.519467 3 1 0 0.918125 -0.000000 2.028559 4 1 0 -0.582679 0.907094 1.833304 5 1 0 -0.582679 -0.907094 1.833304 6 8 0 -1.316003 0.000000 -0.791802 7 6 0 -1.522172 0.000000 -1.961983 8 8 0 -1.754100 0.000000 -3.076918 9 1 0 0.686035 -0.919858 -0.324957 10 1 0 0.686035 0.919858 -0.324957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452139 0.000000 3 H 1.999476 1.110180 0.000000 4 H 2.138406 1.088921 1.764472 0.000000 5 H 2.138406 1.088921 1.764472 1.814189 0.000000 6 O 1.873729 2.626473 3.598023 2.872589 2.872589 7 C 2.780739 3.772772 4.677550 4.013685 4.013685 8 O 3.811523 4.895732 5.762525 5.128872 5.128872 9 H 1.085359 2.194831 2.537527 3.099271 2.503575 10 H 1.085359 2.194831 2.537527 2.503575 3.099271 6 7 8 9 10 6 O 0.000000 7 C 1.188204 0.000000 8 O 2.326733 1.138803 0.000000 9 H 2.252163 2.898649 3.791265 0.000000 10 H 2.252163 2.898649 3.791265 1.839716 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659103 1.228450 -0.000000 2 6 0 -2.100406 1.051384 -0.000000 3 1 0 -2.457365 2.102613 -0.000000 4 1 0 -2.487119 0.589452 -0.907094 5 1 0 -2.487119 0.589452 0.907094 6 8 0 0.000000 -0.525529 -0.000000 7 6 0 1.126597 -0.903165 0.000000 8 8 0 2.194735 -1.298072 0.000000 9 1 0 -0.164399 1.523635 0.919858 10 1 0 -0.164399 1.523635 -0.919858 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6825173 2.1130966 2.0210568 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.44755 -19.43124 -10.58899 -10.50888 -10.38886 Alpha occ. eigenvalues -- -1.39432 -1.35684 -1.02949 -0.87251 -0.80670 Alpha occ. eigenvalues -- -0.74862 -0.74777 -0.74092 -0.71142 -0.65107 Alpha occ. eigenvalues -- -0.62970 -0.60481 -0.60222 -0.58971 Alpha virt. eigenvalues -- -0.31253 -0.20742 -0.19372 -0.16347 -0.13949 Alpha virt. eigenvalues -- -0.12390 -0.12291 -0.09807 -0.07727 -0.06846 Alpha virt. eigenvalues -- -0.06834 -0.05800 -0.04027 -0.03710 -0.03070 Alpha virt. eigenvalues -- -0.01308 -0.00836 0.01326 0.01550 0.05692 Alpha virt. eigenvalues -- 0.06757 0.06866 0.07987 0.09818 0.11366 Alpha virt. eigenvalues -- 0.11789 0.12904 0.15043 0.16496 0.17046 Alpha virt. eigenvalues -- 0.21258 0.22768 0.26780 0.28121 0.30646 Alpha virt. eigenvalues -- 0.33019 0.34009 0.36382 0.37263 0.40281 Alpha virt. eigenvalues -- 0.40857 0.43627 0.44730 0.46344 0.48221 Alpha virt. eigenvalues -- 0.48906 0.51458 0.56240 0.57751 0.61671 Alpha virt. eigenvalues -- 0.65026 0.65640 0.71025 0.74693 0.77282 Alpha virt. eigenvalues -- 0.80085 0.81086 0.85847 0.88091 0.90045 Alpha virt. eigenvalues -- 0.90564 0.92210 0.93463 0.95313 1.00781 Alpha virt. eigenvalues -- 1.03572 1.07521 1.10306 1.20558 1.24637 Alpha virt. eigenvalues -- 1.25733 1.34887 1.40296 1.47106 1.47988 Alpha virt. eigenvalues -- 1.50258 1.55545 1.61317 1.67332 1.67632 Alpha virt. eigenvalues -- 1.70650 1.74601 1.86974 1.93558 1.95726 Alpha virt. eigenvalues -- 1.99565 2.00472 2.08802 2.09836 2.11507 Alpha virt. eigenvalues -- 2.17765 2.18648 2.23266 2.24545 2.33617 Alpha virt. eigenvalues -- 2.40235 2.45265 2.48708 2.51544 2.56607 Alpha virt. eigenvalues -- 2.56908 2.60813 2.63030 2.80719 2.89097 Alpha virt. eigenvalues -- 2.90144 2.92894 2.94501 3.00109 3.04059 Alpha virt. eigenvalues -- 3.06375 3.12056 3.14952 3.16800 3.21856 Alpha virt. eigenvalues -- 3.27496 3.28317 3.33785 3.42152 3.59863 Alpha virt. eigenvalues -- 3.69267 3.87863 3.98667 4.01906 4.38436 Alpha virt. eigenvalues -- 4.74031 4.79246 4.82500 4.87423 5.65701 Alpha virt. eigenvalues -- 5.73874 6.45218 6.46286 6.60130 6.60690 Alpha virt. eigenvalues -- 6.69634 6.81351 6.98733 7.01427 7.08270 Alpha virt. eigenvalues -- 7.20362 23.58931 23.77710 24.01986 49.70445 Alpha virt. eigenvalues -- 49.75876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074765 0.215519 -0.025727 -0.026438 -0.026438 0.081989 2 C 0.215519 5.073847 0.368950 0.405700 0.405700 -0.035091 3 H -0.025727 0.368950 0.448480 -0.013557 -0.013557 0.005897 4 H -0.026438 0.405700 -0.013557 0.464363 -0.020262 -0.002323 5 H -0.026438 0.405700 -0.013557 -0.020262 0.464363 -0.002323 6 O 0.081989 -0.035091 0.005897 -0.002323 -0.002323 7.973953 7 C -0.088180 0.013756 0.000792 -0.001299 -0.001299 0.327471 8 O 0.005318 -0.001264 -0.000009 0.000031 0.000031 -0.145885 9 H 0.402650 -0.029071 -0.000784 0.003957 -0.005366 -0.018562 10 H 0.402650 -0.029071 -0.000784 -0.005366 0.003957 -0.018562 7 8 9 10 1 C -0.088180 0.005318 0.402650 0.402650 2 C 0.013756 -0.001264 -0.029071 -0.029071 3 H 0.000792 -0.000009 -0.000784 -0.000784 4 H -0.001299 0.000031 0.003957 -0.005366 5 H -0.001299 0.000031 -0.005366 0.003957 6 O 0.327471 -0.145885 -0.018562 -0.018562 7 C 4.728962 0.479197 0.000272 0.000272 8 O 0.479197 7.687822 0.000876 0.000876 9 H 0.000272 0.000876 0.453935 -0.026858 10 H 0.000272 0.000876 -0.026858 0.453935 Mulliken charges: 1 1 C -0.016109 2 C -0.388976 3 H 0.230297 4 H 0.195193 5 H 0.195193 6 O -0.166564 7 C 0.540057 8 O -0.026993 9 H 0.218950 10 H 0.218950 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421792 2 C 0.231708 6 O -0.166564 7 C 0.540057 8 O -0.026993 Electronic spatial extent (au): = 556.2635 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1758 Y= 3.1832 Z= 0.0000 Tot= 3.8558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6746 YY= -18.4892 ZZ= -24.8903 XY= -6.3806 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6767 YY= 1.8622 ZZ= -4.5389 XY= -6.3806 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5067 YYY= 4.9025 ZZZ= 0.0000 XYY= -5.0286 XXY= 9.1172 XXZ= 0.0000 XZZ= 0.9927 YZZ= -0.0261 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.1902 YYYY= -187.6887 ZZZZ= -32.5980 XXXY= 95.1648 XXXZ= -0.0000 YYYX= 97.0702 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -87.6095 XXZZ= -69.1635 YYZZ= -38.6879 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 38.7569 N-N= 1.596434057864D+02 E-N=-9.369016485681D+02 KE= 2.665602676487D+02 Symmetry A' KE= 2.535139543836D+02 Symmetry A" KE= 1.304631326519D+01 B after Tr= -0.013611 -0.000000 0.098674 Rot= 0.999759 0.000000 0.021948 0.000000 Ang= 2.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,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=1.45213885 B2=1.11018014 B3=1.08892074 B4=1.08892074 B5=1.87372904 B6=1.18820405 B7=1.13880273 B8=1.08535932 B9=1.08535932 A1=101.75182968 A2=113.84163782 A3=113.84163782 A4=103.59124618 A5=129.12619201 A6=150.24378262 A7=119.04908315 A8=119.04908315 D1=114.39242308 D2=-114.39242308 D3=180. D4=180. D5=180. D6=75.80580596 D7=-75.80580596 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H5O2(1+)\BESSELMAN\21 -Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H5O2 (+1) ethoxyoxomethylium\\1,1\C,0.320666376,0.0000000125,0.1204327386\C ,-0.0684472426,-0.0000000118,1.5194673455\H,0.9181252462,-0.0000000119 ,2.0285593508\H,-0.5826794915,0.9070943543,1.8333038877\H,-0.582679477 5,-0.9070943953,1.8333038602\O,-1.3160034484,0.0000000137,-0.791802090 5\C,-1.5221715042,0.0000000299,-1.9619831051\O,-1.7541000297,0.0000000 45,-3.0769184429\H,0.6860346452,-0.9198580573,-0.3249569864\H,0.686034 631,0.9198581014,-0.3249569585\\Version=ES64L-G16RevC.01\State=1-A'\HF =-267.5483237\RMSD=2.164e-09\RMSF=3.406e-05\Dipole=1.1113949,0.,1.0324 816\Quadrupole=0.0047098,-3.374598,3.3698882,0.,4.4457173,0.\PG=CS [SG (C3H1O2),X(H4)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 7 minutes 42.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 43.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:38:54 2024. 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-1704971/198894/Gau-1541463.chk" ----------------------------- C3H5O2(+1) ethoxyoxomethylium ----------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.320666376,0.0000000125,0.1204327386 C,0,-0.0684472426,-0.0000000118,1.5194673455 H,0,0.9181252462,-0.0000000119,2.0285593508 H,0,-0.5826794915,0.9070943543,1.8333038877 H,0,-0.5826794775,-0.9070943953,1.8333038602 O,0,-1.3160034484,0.0000000137,-0.7918020905 C,0,-1.5221715042,0.0000000299,-1.9619831051 O,0,-1.7541000297,0.000000045,-3.0769184429 H,0,0.6860346452,-0.9198580573,-0.3249569864 H,0,0.686034631,0.9198581014,-0.3249569585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4521 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8737 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1102 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1882 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1388 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5912 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.0491 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 119.0491 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 95.4085 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 95.4085 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 115.8848 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.7518 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 113.8416 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 113.8416 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.7082 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 106.7082 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 112.8208 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 129.1262 calculate D2E/DX2 analytically ! ! A14 L(6,7,8,9,-1) 181.5766 calculate D2E/DX2 analytically ! ! A15 L(6,7,8,9,-2) 178.9103 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -65.6076 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 65.6076 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 75.8058 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,4) -169.8018 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,5) -38.5866 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -75.8058 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,4) 38.5866 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,5) 169.8018 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,7) -58.3539 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) 58.3539 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 0.320666 0.000000 0.120433 2 6 0 -0.068447 -0.000000 1.519467 3 1 0 0.918125 -0.000000 2.028559 4 1 0 -0.582679 0.907094 1.833304 5 1 0 -0.582679 -0.907094 1.833304 6 8 0 -1.316003 0.000000 -0.791802 7 6 0 -1.522172 0.000000 -1.961983 8 8 0 -1.754100 0.000000 -3.076918 9 1 0 0.686035 -0.919858 -0.324957 10 1 0 0.686035 0.919858 -0.324957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452139 0.000000 3 H 1.999476 1.110180 0.000000 4 H 2.138406 1.088921 1.764472 0.000000 5 H 2.138406 1.088921 1.764472 1.814189 0.000000 6 O 1.873729 2.626473 3.598023 2.872589 2.872589 7 C 2.780739 3.772772 4.677550 4.013685 4.013685 8 O 3.811523 4.895732 5.762525 5.128872 5.128872 9 H 1.085359 2.194831 2.537527 3.099271 2.503575 10 H 1.085359 2.194831 2.537527 2.503575 3.099271 6 7 8 9 10 6 O 0.000000 7 C 1.188204 0.000000 8 O 2.326733 1.138803 0.000000 9 H 2.252163 2.898649 3.791265 0.000000 10 H 2.252163 2.898649 3.791265 1.839716 0.000000 Stoichiometry C3H5O2(1+) Framework group CS[SG(C3HO2),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659103 1.228450 0.000000 2 6 0 -2.100406 1.051384 0.000000 3 1 0 -2.457365 2.102613 0.000000 4 1 0 -2.487119 0.589452 -0.907094 5 1 0 -2.487119 0.589452 0.907094 6 8 0 -0.000000 -0.525529 -0.000000 7 6 0 1.126597 -0.903165 -0.000000 8 8 0 2.194735 -1.298072 -0.000000 9 1 0 -0.164399 1.523635 0.919858 10 1 0 -0.164399 1.523635 -0.919858 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6825173 2.1130966 2.0210568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.6434057864 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 165 RedAO= T EigKep= 9.81D-05 NBF= 112 53 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 112 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198894/Gau-1541463.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.548323652 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 165 NBasis= 165 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 165 NOA= 19 NOB= 19 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.31379485D+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. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.03D-14 3.70D-09 XBig12= 4.72D+01 4.16D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.03D-14 3.70D-09 XBig12= 2.54D+01 1.71D+00. 27 vectors produced by pass 2 Test12= 1.03D-14 3.70D-09 XBig12= 2.27D-01 5.83D-02. 27 vectors produced by pass 3 Test12= 1.03D-14 3.70D-09 XBig12= 6.85D-04 3.85D-03. 27 vectors produced by pass 4 Test12= 1.03D-14 3.70D-09 XBig12= 2.34D-06 3.44D-04. 20 vectors produced by pass 5 Test12= 1.03D-14 3.70D-09 XBig12= 4.83D-09 1.18D-05. 4 vectors produced by pass 6 Test12= 1.03D-14 3.70D-09 XBig12= 6.19D-12 4.06D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 3.70D-09 XBig12= 6.28D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 41.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.44755 -19.43124 -10.58899 -10.50888 -10.38886 Alpha occ. eigenvalues -- -1.39432 -1.35684 -1.02949 -0.87251 -0.80670 Alpha occ. eigenvalues -- -0.74862 -0.74777 -0.74092 -0.71142 -0.65107 Alpha occ. eigenvalues -- -0.62970 -0.60481 -0.60222 -0.58971 Alpha virt. eigenvalues -- -0.31253 -0.20742 -0.19372 -0.16347 -0.13949 Alpha virt. eigenvalues -- -0.12390 -0.12291 -0.09807 -0.07727 -0.06846 Alpha virt. eigenvalues -- -0.06834 -0.05800 -0.04027 -0.03710 -0.03070 Alpha virt. eigenvalues -- -0.01308 -0.00836 0.01326 0.01550 0.05692 Alpha virt. eigenvalues -- 0.06757 0.06866 0.07987 0.09818 0.11366 Alpha virt. eigenvalues -- 0.11789 0.12904 0.15043 0.16496 0.17046 Alpha virt. eigenvalues -- 0.21258 0.22768 0.26780 0.28121 0.30646 Alpha virt. eigenvalues -- 0.33019 0.34009 0.36382 0.37263 0.40281 Alpha virt. eigenvalues -- 0.40857 0.43627 0.44730 0.46344 0.48221 Alpha virt. eigenvalues -- 0.48906 0.51458 0.56240 0.57751 0.61671 Alpha virt. eigenvalues -- 0.65026 0.65640 0.71025 0.74693 0.77282 Alpha virt. eigenvalues -- 0.80085 0.81086 0.85847 0.88091 0.90045 Alpha virt. eigenvalues -- 0.90564 0.92210 0.93463 0.95313 1.00781 Alpha virt. eigenvalues -- 1.03572 1.07521 1.10306 1.20558 1.24637 Alpha virt. eigenvalues -- 1.25733 1.34887 1.40296 1.47106 1.47988 Alpha virt. eigenvalues -- 1.50258 1.55545 1.61317 1.67332 1.67632 Alpha virt. eigenvalues -- 1.70650 1.74601 1.86974 1.93558 1.95726 Alpha virt. eigenvalues -- 1.99565 2.00472 2.08802 2.09836 2.11507 Alpha virt. eigenvalues -- 2.17765 2.18648 2.23266 2.24545 2.33617 Alpha virt. eigenvalues -- 2.40235 2.45265 2.48708 2.51544 2.56607 Alpha virt. eigenvalues -- 2.56909 2.60813 2.63030 2.80719 2.89097 Alpha virt. eigenvalues -- 2.90144 2.92894 2.94501 3.00109 3.04059 Alpha virt. eigenvalues -- 3.06375 3.12056 3.14952 3.16800 3.21856 Alpha virt. eigenvalues -- 3.27496 3.28317 3.33785 3.42152 3.59863 Alpha virt. eigenvalues -- 3.69267 3.87863 3.98667 4.01906 4.38436 Alpha virt. eigenvalues -- 4.74031 4.79246 4.82500 4.87423 5.65701 Alpha virt. eigenvalues -- 5.73874 6.45218 6.46286 6.60130 6.60690 Alpha virt. eigenvalues -- 6.69634 6.81351 6.98733 7.01427 7.08270 Alpha virt. eigenvalues -- 7.20362 23.58931 23.77710 24.01986 49.70445 Alpha virt. eigenvalues -- 49.75876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074765 0.215519 -0.025727 -0.026438 -0.026438 0.081989 2 C 0.215519 5.073847 0.368950 0.405700 0.405700 -0.035091 3 H -0.025727 0.368950 0.448480 -0.013557 -0.013557 0.005897 4 H -0.026438 0.405700 -0.013557 0.464363 -0.020262 -0.002323 5 H -0.026438 0.405700 -0.013557 -0.020262 0.464363 -0.002323 6 O 0.081989 -0.035091 0.005897 -0.002323 -0.002323 7.973953 7 C -0.088180 0.013756 0.000792 -0.001299 -0.001299 0.327471 8 O 0.005318 -0.001264 -0.000009 0.000031 0.000031 -0.145885 9 H 0.402650 -0.029071 -0.000784 0.003957 -0.005366 -0.018562 10 H 0.402650 -0.029071 -0.000784 -0.005366 0.003957 -0.018562 7 8 9 10 1 C -0.088180 0.005318 0.402650 0.402650 2 C 0.013756 -0.001264 -0.029071 -0.029071 3 H 0.000792 -0.000009 -0.000784 -0.000784 4 H -0.001299 0.000031 0.003957 -0.005366 5 H -0.001299 0.000031 -0.005366 0.003957 6 O 0.327471 -0.145885 -0.018562 -0.018562 7 C 4.728962 0.479197 0.000272 0.000272 8 O 0.479197 7.687822 0.000876 0.000876 9 H 0.000272 0.000876 0.453935 -0.026858 10 H 0.000272 0.000876 -0.026858 0.453935 Mulliken charges: 1 1 C -0.016108 2 C -0.388976 3 H 0.230297 4 H 0.195194 5 H 0.195194 6 O -0.166564 7 C 0.540057 8 O -0.026993 9 H 0.218950 10 H 0.218950 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421792 2 C 0.231708 6 O -0.166564 7 C 0.540057 8 O -0.026993 APT charges: 1 1 C 0.895699 2 C -0.255319 3 H 0.144548 4 H 0.102853 5 H 0.102853 6 O -0.942861 7 C 1.320446 8 O -0.467930 9 H 0.049856 10 H 0.049856 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.995411 2 C 0.094934 6 O -0.942861 7 C 1.320446 8 O -0.467930 Electronic spatial extent (au): = 556.2635 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1758 Y= 3.1832 Z= 0.0000 Tot= 3.8558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6746 YY= -18.4892 ZZ= -24.8903 XY= -6.3806 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6767 YY= 1.8622 ZZ= -4.5390 XY= -6.3806 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5067 YYY= 4.9025 ZZZ= -0.0000 XYY= -5.0286 XXY= 9.1172 XXZ= 0.0000 XZZ= 0.9927 YZZ= -0.0261 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.1902 YYYY= -187.6887 ZZZZ= -32.5980 XXXY= 95.1648 XXXZ= -0.0000 YYYX= 97.0702 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -87.6095 XXZZ= -69.1635 YYZZ= -38.6879 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 38.7569 N-N= 1.596434057864D+02 E-N=-9.369016474899D+02 KE= 2.665602671353D+02 Symmetry A' KE= 2.535139540317D+02 Symmetry A" KE= 1.304631310358D+01 Exact polarizability: 56.150 -14.024 38.789 0.000 0.000 28.802 Approx polarizability: 81.299 -18.819 53.000 -0.000 -0.000 39.894 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 --- -2.3175 -0.0007 0.0009 0.0011 1.5769 9.4694 Low frequencies --- 23.0343 98.5246 152.3988 Diagonal vibrational polarizability: 204.7360442 165.0632898 3.5931426 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 23.0210 98.5245 152.3988 Red. masses -- 5.1549 6.6205 5.7508 Frc consts -- 0.0016 0.0379 0.0787 IR Inten -- 0.0087 64.9289 141.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.12 0.26 -0.32 0.00 0.19 -0.17 -0.00 2 6 -0.00 -0.00 -0.26 0.17 0.08 -0.00 0.14 -0.26 0.00 3 1 -0.00 -0.00 -0.35 0.39 0.14 -0.00 -0.11 -0.38 0.00 4 1 0.23 -0.00 -0.35 0.08 0.13 0.01 0.25 -0.41 0.02 5 1 -0.23 0.00 -0.35 0.08 0.13 -0.01 0.25 -0.41 -0.02 6 8 0.00 0.00 0.38 -0.24 -0.19 0.00 -0.03 0.36 -0.00 7 6 0.00 0.00 0.04 -0.14 0.05 0.00 -0.08 0.18 -0.00 8 8 -0.00 -0.00 -0.27 -0.05 0.34 -0.00 -0.19 -0.10 0.00 9 1 -0.24 0.01 0.24 0.27 -0.31 -0.01 0.09 0.05 -0.02 10 1 0.24 -0.01 0.24 0.27 -0.31 0.01 0.09 0.05 0.02 4 5 6 A" A' A" Frequencies -- 253.6004 326.0451 633.0295 Red. masses -- 1.1049 3.2597 12.8511 Frc consts -- 0.0419 0.2042 3.0342 IR Inten -- 0.7733 43.9669 30.4989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 0.05 0.32 -0.00 -0.00 -0.00 -0.01 2 6 -0.00 0.00 -0.01 0.15 -0.15 -0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.67 -0.34 -0.31 0.00 0.00 0.00 0.00 4 1 -0.13 0.46 -0.18 0.36 -0.32 -0.01 -0.01 0.00 0.00 5 1 0.13 -0.46 -0.18 0.36 -0.32 0.01 0.01 -0.00 0.00 6 8 -0.00 -0.00 0.04 -0.09 -0.12 0.00 0.00 -0.00 -0.31 7 6 0.00 0.00 0.02 -0.09 -0.09 0.00 -0.00 0.00 0.89 8 8 0.00 0.00 -0.00 -0.03 0.08 -0.00 -0.00 0.00 -0.34 9 1 0.01 0.02 -0.09 0.08 0.24 0.01 -0.00 -0.02 -0.01 10 1 -0.01 -0.02 -0.09 0.08 0.24 -0.01 0.00 0.02 -0.01 7 8 9 A' A' A" Frequencies -- 681.6442 807.6255 819.6406 Red. masses -- 11.4812 1.4293 1.0784 Frc consts -- 3.1431 0.5493 0.4268 IR Inten -- 27.5600 91.2554 0.9326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.00 -0.07 0.04 -0.00 -0.00 0.00 0.07 2 6 0.02 0.03 0.00 0.11 -0.14 -0.00 0.00 -0.00 0.02 3 1 -0.26 -0.07 -0.00 0.81 0.16 -0.00 0.00 0.00 -0.07 4 1 0.13 -0.08 0.01 -0.17 0.24 -0.06 0.37 0.10 -0.19 5 1 0.13 -0.08 -0.01 -0.17 0.24 0.06 -0.37 -0.10 -0.19 6 8 -0.13 -0.36 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 7 6 0.28 0.75 -0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 8 8 -0.10 -0.26 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.05 -0.04 0.01 -0.16 0.16 0.01 0.35 0.36 -0.23 10 1 0.05 -0.04 -0.01 -0.16 0.16 -0.01 -0.35 -0.36 -0.23 10 11 12 A" A' A" Frequencies -- 899.3123 1126.3192 1239.3839 Red. masses -- 1.0787 2.3336 1.4039 Frc consts -- 0.5140 1.7442 1.2706 IR Inten -- 13.4375 68.2832 1.4951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 0.25 0.05 0.00 0.00 0.00 -0.12 2 6 -0.00 -0.00 -0.05 -0.21 -0.09 -0.00 -0.00 -0.00 0.15 3 1 -0.00 -0.00 0.21 0.09 0.02 0.00 -0.00 -0.00 -0.27 4 1 -0.18 -0.10 0.09 -0.47 0.05 0.03 0.38 0.20 -0.12 5 1 0.18 0.10 0.09 -0.47 0.05 -0.03 -0.38 -0.20 -0.12 6 8 0.00 -0.00 -0.03 -0.03 -0.02 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 9 1 -0.32 0.57 0.06 0.22 0.40 -0.07 -0.48 0.08 0.11 10 1 0.32 -0.57 0.06 0.22 0.40 0.07 0.48 -0.08 0.11 13 14 15 A' A' A' Frequencies -- 1245.8783 1347.9174 1366.4508 Red. masses -- 1.4630 3.2184 1.3347 Frc consts -- 1.3380 3.4452 1.4683 IR Inten -- 163.7793 5.1752 44.0872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.00 0.02 -0.05 0.00 -0.01 0.05 0.00 2 6 0.03 0.07 0.00 -0.08 0.07 -0.00 -0.12 0.01 0.00 3 1 0.01 0.05 -0.00 0.35 0.21 0.00 0.60 0.26 -0.00 4 1 0.16 -0.17 0.07 0.25 -0.37 0.08 0.31 -0.32 -0.01 5 1 0.16 -0.17 -0.07 0.25 -0.37 -0.08 0.31 -0.32 0.01 6 8 -0.10 0.01 -0.00 0.26 -0.11 0.00 -0.07 0.03 -0.00 7 6 0.03 -0.02 0.00 -0.04 0.01 -0.00 0.01 0.00 0.00 8 8 0.09 -0.03 0.00 -0.22 0.08 0.00 0.06 -0.02 0.00 9 1 -0.33 0.56 -0.03 -0.09 0.35 -0.06 0.19 -0.19 -0.03 10 1 -0.33 0.56 0.03 -0.09 0.35 0.06 0.19 -0.19 0.03 16 17 18 A" A' A' Frequencies -- 1405.3578 1481.0119 1515.4011 Red. masses -- 1.0305 1.1012 1.2201 Frc consts -- 1.1992 1.4230 1.6508 IR Inten -- 17.5765 10.3409 5.5045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.07 -0.05 0.00 -0.10 -0.01 0.00 2 6 -0.00 -0.00 -0.03 -0.03 -0.03 -0.00 0.09 0.03 -0.00 3 1 0.00 0.00 0.64 -0.09 -0.05 -0.00 0.02 0.01 0.00 4 1 0.37 -0.38 0.03 0.27 0.29 -0.29 -0.31 -0.25 0.31 5 1 -0.37 0.38 0.03 0.27 0.29 0.29 -0.31 -0.25 -0.31 6 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 9 1 -0.05 -0.09 0.01 0.34 0.22 -0.29 0.38 0.09 -0.29 10 1 0.05 0.09 0.01 0.34 0.22 0.29 0.38 0.09 0.29 19 20 21 A' A' A' Frequencies -- 2396.2814 2926.3908 3089.7499 Red. masses -- 12.6773 1.0635 1.0635 Frc consts -- 42.8895 5.3663 5.9818 IR Inten -- 935.9858 68.8841 3.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 2 6 0.00 -0.00 0.00 0.03 -0.06 0.00 -0.04 -0.06 0.00 3 1 0.04 -0.04 -0.00 -0.34 0.92 -0.00 -0.06 0.14 -0.00 4 1 -0.00 0.02 0.00 -0.04 -0.07 -0.10 0.24 0.29 0.58 5 1 -0.00 0.02 -0.00 -0.04 -0.07 0.10 0.24 0.29 -0.58 6 8 -0.23 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.82 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 8 -0.38 0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.02 -0.08 -0.03 -0.00 0.00 -0.01 -0.02 -0.02 -0.05 10 1 0.02 -0.08 0.03 -0.00 0.00 0.01 -0.02 -0.02 0.05 22 23 24 A' A" A" Frequencies -- 3132.2570 3158.3382 3233.9452 Red. masses -- 1.0555 1.1104 1.1217 Frc consts -- 6.1013 6.5258 6.9119 IR Inten -- 4.7489 2.0491 8.7411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.10 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.00 0.00 -0.01 3 1 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 4 1 0.02 0.03 0.05 0.24 0.30 0.58 0.04 0.04 0.08 5 1 0.02 0.03 -0.05 -0.24 -0.30 0.58 -0.04 -0.04 0.08 6 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.32 0.18 0.60 -0.04 -0.03 -0.08 0.32 0.18 0.59 10 1 0.32 0.18 -0.60 0.04 0.03 -0.08 -0.32 -0.18 0.59 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 73.02895 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 62.921298 854.074148 892.969054 X 0.833664 0.552272 0.000000 Y -0.552272 0.833664 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.37654 0.10141 0.09700 Rotational constants (GHZ): 28.68252 2.11310 2.02106 Zero-point vibrational energy 199534.3 (Joules/Mol) 47.68983 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.12 141.75 219.27 364.87 469.11 (Kelvin) 910.79 980.73 1161.99 1179.28 1293.91 1620.52 1783.20 1792.54 1939.35 1966.02 2022.00 2130.85 2180.32 3447.71 4210.42 4445.46 4506.62 4544.14 4652.93 Zero-point correction= 0.075999 (Hartree/Particle) Thermal correction to Energy= 0.082522 Thermal correction to Enthalpy= 0.083467 Thermal correction to Gibbs Free Energy= 0.044938 Sum of electronic and zero-point Energies= -267.472325 Sum of electronic and thermal Energies= -267.465801 Sum of electronic and thermal Enthalpies= -267.464857 Sum of electronic and thermal Free Energies= -267.503386 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.784 19.881 81.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.781 Rotational 0.889 2.981 25.376 Vibrational 50.006 13.919 16.933 Vibration 1 0.593 1.985 6.355 Vibration 2 0.604 1.950 3.483 Vibration 3 0.619 1.900 2.642 Vibration 4 0.665 1.757 1.705 Vibration 5 0.710 1.623 1.280 Q Log10(Q) Ln(Q) Total Bot 0.213788D-20 -20.670017 -47.594473 Total V=0 0.193587D+15 14.286877 32.896749 Vib (Bot) 0.111142D-32 -32.954124 -75.879674 Vib (Bot) 1 0.899693D+01 0.954094 2.196883 Vib (Bot) 2 0.208360D+01 0.318814 0.734097 Vib (Bot) 3 0.132959D+01 0.123717 0.284868 Vib (Bot) 4 0.768282D+00 -0.114479 -0.263599 Vib (Bot) 5 0.574456D+00 -0.240744 -0.554332 Vib (V=0) 0.100640D+03 2.002770 4.611548 Vib (V=0) 1 0.951081D+01 0.978218 2.252429 Vib (V=0) 2 0.264275D+01 0.422056 0.971821 Vib (V=0) 3 0.192049D+01 0.283413 0.652582 Vib (V=0) 4 0.141666D+01 0.151264 0.348299 Vib (V=0) 5 0.126158D+01 0.100914 0.232362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245299D+08 7.389697 17.015405 Rotational 0.784170D+05 4.894410 11.269796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055499 -0.000000000 0.000039626 2 6 -0.000003732 0.000000000 -0.000031018 3 1 0.000035223 0.000000000 -0.000000990 4 1 0.000006831 -0.000000281 0.000002967 5 1 0.000006831 0.000000281 0.000002967 6 8 0.000058227 0.000000000 -0.000075027 7 6 -0.000003238 -0.000000000 0.000112283 8 8 -0.000005799 0.000000000 -0.000071598 9 1 -0.000019422 -0.000003743 0.000010396 10 1 -0.000019422 0.000003743 0.000010396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112283 RMS 0.000034047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118558 RMS 0.000029979 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 --- 0.00024 0.00294 0.00532 0.03236 0.04130 Eigenvalues --- 0.04217 0.04640 0.05943 0.08145 0.08722 Eigenvalues --- 0.09160 0.11123 0.12517 0.15820 0.16051 Eigenvalues --- 0.16260 0.30648 0.34120 0.34429 0.35476 Eigenvalues --- 0.35636 0.36107 0.86247 1.19515 Angle between quadratic step and forces= 43.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073274 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.30D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74414 -0.00004 0.00000 -0.00013 -0.00013 2.74402 R2 3.54083 -0.00003 0.00000 -0.00079 -0.00079 3.54005 R3 2.05103 -0.00001 0.00000 -0.00004 -0.00004 2.05100 R4 2.05103 -0.00001 0.00000 -0.00004 -0.00004 2.05100 R5 2.09794 0.00003 0.00000 0.00016 0.00016 2.09809 R6 2.05776 -0.00000 0.00000 -0.00002 -0.00002 2.05774 R7 2.05776 -0.00000 0.00000 -0.00002 -0.00002 2.05774 R8 2.24538 -0.00004 0.00000 -0.00008 -0.00008 2.24530 R9 2.15203 0.00007 0.00000 0.00006 0.00006 2.15209 A1 1.80801 0.00012 0.00000 0.00102 0.00102 1.80903 A2 2.07780 -0.00002 0.00000 -0.00022 -0.00022 2.07758 A3 2.07780 -0.00002 0.00000 -0.00022 -0.00022 2.07758 A4 1.66519 -0.00005 0.00000 -0.00023 -0.00023 1.66496 A5 1.66519 -0.00005 0.00000 -0.00023 -0.00023 1.66496 A6 2.02257 0.00002 0.00000 0.00016 0.00016 2.02273 A7 1.77590 -0.00003 0.00000 -0.00060 -0.00060 1.77530 A8 1.98691 0.00001 0.00000 0.00021 0.00021 1.98712 A9 1.98691 0.00001 0.00000 0.00021 0.00021 1.98712 A10 1.86241 0.00001 0.00000 -0.00002 -0.00002 1.86239 A11 1.86241 0.00001 0.00000 -0.00002 -0.00002 1.86239 A12 1.96909 -0.00000 0.00000 0.00010 0.00010 1.96920 A13 2.25368 0.00002 0.00000 0.00045 0.00045 2.25413 A14 3.16911 -0.00002 0.00000 -0.00009 -0.00009 3.16902 A15 3.12257 0.00001 0.00000 0.00005 0.00005 3.12262 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.14507 -0.00001 0.00000 -0.00028 -0.00028 -1.14535 D3 1.14507 0.00001 0.00000 0.00028 0.00028 1.14535 D4 1.32306 -0.00001 0.00000 -0.00028 -0.00028 1.32278 D5 -2.96360 -0.00001 0.00000 -0.00057 -0.00057 -2.96417 D6 -0.67346 -0.00000 0.00000 0.00000 0.00000 -0.67346 D7 -1.32306 0.00001 0.00000 0.00028 0.00028 -1.32278 D8 0.67346 0.00000 0.00000 -0.00000 -0.00000 0.67346 D9 2.96360 0.00001 0.00000 0.00057 0.00057 2.96417 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01847 -0.00000 0.00000 -0.00005 -0.00005 -1.01852 D12 1.01847 0.00000 0.00000 0.00005 0.00005 1.01852 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.242701D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4521 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8737 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1102 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0889 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1882 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1388 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 103.5912 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 119.0491 -DE/DX = 0.0 ! ! A3 A(2,1,10) 119.0491 -DE/DX = 0.0 ! ! A4 A(6,1,9) 95.4085 -DE/DX = -0.0001 ! ! A5 A(6,1,10) 95.4085 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 115.8848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.7518 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.8416 -DE/DX = 0.0 ! ! A9 A(1,2,5) 113.8416 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.7082 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.7082 -DE/DX = 0.0 ! ! A12 A(4,2,5) 112.8208 -DE/DX = 0.0 ! ! A13 A(1,6,7) 129.1262 -DE/DX = 0.0 ! ! A14 L(6,7,8,9,-1) 181.5766 -DE/DX = 0.0 ! ! A15 L(6,7,8,9,-2) 178.9103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.6076 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.6076 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 75.8058 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -169.8018 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -38.5866 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -75.8058 -DE/DX = 0.0 ! ! D8 D(10,1,2,4) 38.5866 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 169.8018 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,6,7) -58.3539 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 58.3539 -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 0.151698D+01 0.385577D+01 0.128615D+02 x 0.111140D+01 0.282488D+01 0.942280D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103248D+01 0.262430D+01 0.875373D+01 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 0.412468D+02 0.611214D+01 0.680067D+01 aniso 0.341249D+02 0.505678D+01 0.562643D+01 xx 0.350534D+02 0.519437D+01 0.577952D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288017D+02 0.426797D+01 0.474876D+01 zx 0.108560D+02 0.160870D+01 0.178992D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.598852D+02 0.887407D+01 0.987374D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.24569747 0.00000003 0.59885662 6 -2.19171782 -0.00000001 1.85954569 1 -1.62763815 -0.00000000 3.88022660 1 -3.28761606 1.71415991 1.55124858 1 -3.28761601 -1.71415996 1.55124858 8 -0.59637916 0.00000001 -2.84039001 6 0.75855142 0.00000003 -4.63089149 8 2.00386247 0.00000005 -6.38600206 1 1.33226332 -1.73827980 0.53185233 1 1.33226327 1.73827988 0.53185233 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151698D+01 0.385577D+01 0.128615D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151698D+01 0.385577D+01 0.128615D+02 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 0.412468D+02 0.611214D+01 0.680067D+01 aniso 0.341249D+02 0.505678D+01 0.562643D+01 xx 0.375554D+02 0.556514D+01 0.619206D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288017D+02 0.426797D+01 0.474876D+01 zx -0.131805D+02 -0.195314D+01 -0.217316D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.573831D+02 0.850330D+01 0.946120D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H5O2(1+)\BESSELMAN\21 -Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C3H5O2(+1) ethoxyoxomethylium\\1,1\C,0.320666376,0.0 000000125,0.1204327386\C,-0.0684472426,-0.0000000118,1.5194673455\H,0. 9181252462,-0.0000000119,2.0285593508\H,-0.5826794915,0.9070943543,1.8 333038877\H,-0.5826794775,-0.9070943953,1.8333038602\O,-1.3160034484,0 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FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 3 minutes 39.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 15:42:34 2024.