Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105284/Gau-465248.inp" -scrdir="/scratch/webmo-1704971/105284/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465250. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Feb-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; ------------------------ C3H4O cyclopropanone C2v ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.53914 B2 1.08663 B3 1.08663 B4 1.535 B5 1.19987 B6 1.08663 B7 1.08663 A1 117.16351 A2 117.16351 A3 59.91078 A4 149.91078 A5 117.16351 A6 117.16351 D1 142.23081 D2 108.88459 D3 180. D4 -142.23081 D5 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 estimate D2E/DX2 ! ! R2 R(1,5) 1.535 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(1,8) 1.0866 estimate D2E/DX2 ! ! R5 R(2,3) 1.0866 estimate D2E/DX2 ! ! R6 R(2,4) 1.0866 estimate D2E/DX2 ! ! R7 R(2,5) 1.535 estimate D2E/DX2 ! ! R8 R(5,6) 1.1999 estimate D2E/DX2 ! ! A1 A(2,1,7) 117.1635 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.1635 estimate D2E/DX2 ! ! A3 A(5,1,7) 118.5576 estimate D2E/DX2 ! ! A4 A(5,1,8) 118.5576 estimate D2E/DX2 ! ! A5 A(7,1,8) 114.6649 estimate D2E/DX2 ! ! A6 A(1,2,3) 117.1635 estimate D2E/DX2 ! ! A7 A(1,2,4) 117.1635 estimate D2E/DX2 ! ! A8 A(3,2,4) 114.6649 estimate D2E/DX2 ! ! A9 A(3,2,5) 118.5576 estimate D2E/DX2 ! ! A10 A(4,2,5) 118.5576 estimate D2E/DX2 ! ! A11 A(1,5,6) 149.9108 estimate D2E/DX2 ! ! A12 A(2,5,6) 149.9108 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -142.2308 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 142.2308 estimate D2E/DX2 ! ! D5 D(7,1,5,6) 73.4197 estimate D2E/DX2 ! ! D6 D(8,1,5,6) -73.4197 estimate D2E/DX2 ! ! D7 D(3,2,5,6) 73.4197 estimate D2E/DX2 ! ! D8 D(4,2,5,6) -73.4197 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= 38 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 1.539143 3 1 0 0.966783 0.000000 2.035224 4 1 0 -0.764227 0.592137 2.035224 5 6 0 -0.429875 -1.256665 0.769571 6 8 0 -0.818227 -2.391945 0.769571 7 1 0 -0.764227 0.592137 -0.496081 8 1 0 0.966783 0.000000 -0.496081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539143 0.000000 3 H 2.253176 1.086630 0.000000 4 H 2.253176 1.086630 1.829486 0.000000 5 C 1.535005 1.535005 2.265333 2.265333 0.000000 6 O 2.642562 2.642562 3.241841 3.241841 1.199866 7 H 1.086630 2.253176 3.123223 2.531304 2.265333 8 H 1.086630 2.253176 2.531304 3.123223 2.265333 6 7 8 6 O 0.000000 7 H 3.241841 0.000000 8 H 3.241841 1.829486 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.769571 -0.898049 2 6 0 -0.000000 -0.769571 -0.898049 3 1 0 -0.914743 -1.265652 -1.210961 4 1 0 0.914743 -1.265652 -1.210961 5 6 0 -0.000000 -0.000000 0.430107 6 8 0 -0.000000 -0.000000 1.629973 7 1 0 0.914743 1.265652 -1.210961 8 1 0 -0.914743 1.265652 -1.210961 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0183864 6.9282036 5.6001791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 107.0817778145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.62D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.939246000 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15007 -10.29252 -10.20125 -10.20102 -1.07135 Alpha occ. eigenvalues -- -0.86229 -0.63134 -0.56272 -0.50672 -0.48488 Alpha occ. eigenvalues -- -0.42628 -0.39751 -0.39373 -0.35103 -0.24432 Alpha virt. eigenvalues -- -0.04961 -0.00004 0.02121 0.03585 0.03647 Alpha virt. eigenvalues -- 0.06556 0.07216 0.07416 0.07659 0.08893 Alpha virt. eigenvalues -- 0.11746 0.13666 0.14601 0.16254 0.16933 Alpha virt. eigenvalues -- 0.18819 0.19183 0.22201 0.24241 0.27138 Alpha virt. eigenvalues -- 0.27221 0.27908 0.29730 0.31994 0.37726 Alpha virt. eigenvalues -- 0.41369 0.43375 0.44600 0.46146 0.52558 Alpha virt. eigenvalues -- 0.52559 0.56009 0.57181 0.59242 0.61466 Alpha virt. eigenvalues -- 0.61983 0.64155 0.65758 0.72163 0.74361 Alpha virt. eigenvalues -- 0.76772 0.89527 0.91285 0.92832 0.94128 Alpha virt. eigenvalues -- 0.94655 0.96124 1.09099 1.10138 1.10308 Alpha virt. eigenvalues -- 1.10473 1.15381 1.17685 1.20225 1.22032 Alpha virt. eigenvalues -- 1.26922 1.30067 1.45154 1.51177 1.58519 Alpha virt. eigenvalues -- 1.63360 1.67329 1.74361 1.76736 1.86199 Alpha virt. eigenvalues -- 1.89628 2.03137 2.15032 2.18816 2.18947 Alpha virt. eigenvalues -- 2.25384 2.27791 2.30587 2.33719 2.38418 Alpha virt. eigenvalues -- 2.52653 2.54767 2.58081 2.73237 2.75271 Alpha virt. eigenvalues -- 2.81213 2.82663 2.84958 2.90330 3.01897 Alpha virt. eigenvalues -- 3.08222 3.17334 3.19704 3.22283 3.30633 Alpha virt. eigenvalues -- 3.37461 3.37911 3.41407 3.43497 3.44787 Alpha virt. eigenvalues -- 3.56495 3.59356 3.66474 3.67317 3.89395 Alpha virt. eigenvalues -- 3.92271 4.09741 4.23060 4.32391 4.75876 Alpha virt. eigenvalues -- 5.04476 5.17882 5.91203 6.76819 6.77515 Alpha virt. eigenvalues -- 7.08672 7.17967 7.20429 23.84564 23.88698 Alpha virt. eigenvalues -- 24.17449 49.97283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099983 0.116337 -0.023261 -0.023261 0.260045 -0.057270 2 C 0.116337 5.099983 0.378917 0.378917 0.260045 -0.057270 3 H -0.023261 0.378917 0.563247 -0.029616 0.004865 0.004222 4 H -0.023261 0.378917 -0.029616 0.563247 0.004865 0.004222 5 C 0.260045 0.260045 0.004865 0.004865 4.901652 0.367136 6 O -0.057270 -0.057270 0.004222 0.004222 0.367136 8.092487 7 H 0.378917 -0.023261 0.003282 -0.009438 0.004865 0.004222 8 H 0.378917 -0.023261 -0.009438 0.003282 0.004865 0.004222 7 8 1 C 0.378917 0.378917 2 C -0.023261 -0.023261 3 H 0.003282 -0.009438 4 H -0.009438 0.003282 5 C 0.004865 0.004865 6 O 0.004222 0.004222 7 H 0.563247 -0.029616 8 H -0.029616 0.563247 Mulliken charges: 1 1 C -0.130409 2 C -0.130409 3 H 0.107782 4 H 0.107782 5 C 0.191663 6 O -0.361972 7 H 0.107782 8 H 0.107782 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085155 2 C 0.085155 5 C 0.191663 6 O -0.361972 Electronic spatial extent (au): = 250.5214 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0159 Tot= 3.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8601 YY= -23.6957 ZZ= -28.3352 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7702 YY= 0.9346 ZZ= -3.7048 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6788 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1940 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.0706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.2878 YYYY= -92.1551 ZZZZ= -214.8043 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.3353 XXZZ= -35.9723 YYZZ= -47.1596 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.070817778145D+02 E-N=-6.621892791577D+02 KE= 1.910023895167D+02 Symmetry A1 KE= 1.411305726049D+02 Symmetry A2 KE= 2.150087057497D+00 Symmetry B1 KE= 5.717342234866D+00 Symmetry B2 KE= 4.200438761950D+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 -0.007904511 -0.023107463 -0.001467709 2 6 -0.007904511 -0.023107463 0.001467709 3 1 -0.001682337 -0.001066019 0.000840916 4 1 0.000676944 -0.001873072 0.000840916 5 6 0.012561411 0.036721097 0.000000000 6 8 0.005258398 0.015372011 0.000000000 7 1 0.000676944 -0.001873072 -0.000840916 8 1 -0.001682337 -0.001066019 -0.000840916 ------------------------------------------------------------------- Cartesian Forces: Max 0.036721097 RMS 0.011154321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029630116 RMS 0.009419739 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.02134 0.03369 0.03371 0.08616 Eigenvalues --- 0.11778 0.12027 0.16000 0.16000 0.25000 Eigenvalues --- 0.26320 0.27447 0.28861 0.35205 0.35205 Eigenvalues --- 0.35205 0.35205 1.04891 RFO step: Lambda=-8.30442708D-03 EMin= 3.02903528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05068917 RMS(Int)= 0.00090924 Iteration 2 RMS(Cart)= 0.00073492 RMS(Int)= 0.00065342 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00065342 ClnCor: largest displacement from symmetrization is 4.22D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90856 0.01474 0.00000 0.05534 0.05448 2.96304 R2 2.90074 -0.02963 0.00000 -0.10204 -0.10158 2.79915 R3 2.05343 -0.00111 0.00000 -0.00309 -0.00309 2.05035 R4 2.05343 -0.00111 0.00000 -0.00309 -0.00309 2.05035 R5 2.05343 -0.00111 0.00000 -0.00309 -0.00309 2.05035 R6 2.05343 -0.00111 0.00000 -0.00309 -0.00309 2.05035 R7 2.90074 -0.02963 0.00000 -0.10204 -0.10158 2.79915 R8 2.26742 -0.01625 0.00000 -0.01537 -0.01537 2.25205 A1 2.04489 0.00249 0.00000 0.02040 0.01988 2.06477 A2 2.04489 0.00249 0.00000 0.02040 0.01988 2.06477 A3 2.06922 0.00156 0.00000 -0.00888 -0.00833 2.06089 A4 2.06922 0.00156 0.00000 -0.00888 -0.00833 2.06089 A5 2.00128 -0.00159 0.00000 -0.00018 -0.00119 2.00009 A6 2.04489 0.00249 0.00000 0.02040 0.01988 2.06477 A7 2.04489 0.00249 0.00000 0.02040 0.01988 2.06477 A8 2.00128 -0.00159 0.00000 -0.00018 -0.00119 2.00009 A9 2.06922 0.00156 0.00000 -0.00888 -0.00833 2.06089 A10 2.06922 0.00156 0.00000 -0.00888 -0.00833 2.06089 A11 2.61644 -0.00886 0.00000 -0.03141 -0.03259 2.58385 A12 2.61644 -0.00886 0.00000 -0.03141 -0.03259 2.58385 D1 -2.48240 -0.00451 0.00000 -0.06085 -0.06199 -2.54438 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.48240 0.00451 0.00000 0.06085 0.06199 2.54438 D5 1.28142 0.00115 0.00000 -0.01643 -0.01590 1.26552 D6 -1.28142 -0.00115 0.00000 0.01643 0.01590 -1.26552 D7 1.28142 0.00115 0.00000 -0.01643 -0.01590 1.26552 D8 -1.28142 -0.00115 0.00000 0.01643 0.01590 -1.26552 Item Value Threshold Converged? Maximum Force 0.029630 0.000450 NO RMS Force 0.009420 0.000300 NO Maximum Displacement 0.136954 0.001800 NO RMS Displacement 0.050677 0.001200 NO Predicted change in Energy=-4.330247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000947 -0.002768 -0.014415 2 6 0 -0.000947 -0.002768 1.553558 3 1 0 0.953886 -0.032371 2.067984 4 1 0 -0.773859 0.558650 2.067984 5 6 0 -0.407716 -1.191886 0.769571 6 8 0 -0.793436 -2.319472 0.769571 7 1 0 -0.773859 0.558650 -0.528841 8 1 0 0.953886 -0.032370 -0.528841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567973 0.000000 3 H 2.291063 1.084996 0.000000 4 H 2.291063 1.084996 1.826036 0.000000 5 C 1.481249 1.481249 2.210048 2.210048 0.000000 6 O 2.570951 2.570951 3.157505 3.157505 1.191734 7 H 1.084996 2.291063 3.174572 2.596825 2.210048 8 H 1.084996 2.291063 2.596825 3.174572 2.210048 6 7 8 6 O 0.000000 7 H 3.157505 0.000000 8 H 3.157505 1.826036 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.783987 -0.866816 2 6 0 -0.000000 -0.783987 -0.866816 3 1 0 -0.913018 -1.298413 -1.147850 4 1 0 0.913018 -1.298413 -1.147850 5 6 0 0.000000 -0.000000 0.389951 6 8 0 0.000000 -0.000000 1.581685 7 1 0 0.913018 1.298413 -1.147850 8 1 0 -0.913018 1.298413 -1.147850 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2898195 7.4129229 5.8518396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.6241216490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105284/Gau-465250.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944048536 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 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 -0.002620494 -0.007660558 -0.000429297 2 6 -0.002620494 -0.007660558 0.000429297 3 1 0.000368699 0.001034942 -0.000818120 4 1 0.000342433 0.001043927 -0.000818120 5 6 0.005545575 0.016211524 0.000000000 6 8 -0.001726851 -0.005048147 -0.000000000 7 1 0.000342433 0.001043927 0.000818120 8 1 0.000368699 0.001034942 0.000818120 ------------------------------------------------------------------- Cartesian Forces: Max 0.016211524 RMS 0.004382774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186741 RMS 0.002099010 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.80D-03 DEPred=-4.33D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7364D-01 Trust test= 1.11D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.02008 0.03121 0.03504 0.08876 Eigenvalues --- 0.12021 0.12139 0.16000 0.16000 0.22225 Eigenvalues --- 0.25000 0.26423 0.28325 0.35205 0.35205 Eigenvalues --- 0.35205 0.35206 1.08153 RFO step: Lambda=-6.98955808D-04 EMin= 3.02903528D-03 Quartic linear search produced a step of 0.13489. Iteration 1 RMS(Cart)= 0.01468099 RMS(Int)= 0.00058712 Iteration 2 RMS(Cart)= 0.00033237 RMS(Int)= 0.00049253 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049253 ClnCor: largest displacement from symmetrization is 2.22D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96304 0.00103 0.00735 0.00183 0.00888 2.97192 R2 2.79915 -0.00619 -0.01370 -0.01924 -0.03278 2.76637 R3 2.05035 -0.00009 -0.00042 -0.00014 -0.00056 2.04978 R4 2.05035 -0.00009 -0.00042 -0.00014 -0.00056 2.04978 R5 2.05035 -0.00009 -0.00042 -0.00014 -0.00056 2.04978 R6 2.05035 -0.00009 -0.00042 -0.00014 -0.00056 2.04978 R7 2.79915 -0.00619 -0.01370 -0.01924 -0.03278 2.76637 R8 2.25205 0.00534 -0.00207 0.00640 0.00433 2.25638 A1 2.06477 -0.00040 0.00268 -0.01898 -0.01656 2.04820 A2 2.06477 -0.00040 0.00268 -0.01898 -0.01656 2.04820 A3 2.06089 0.00068 -0.00112 0.01884 0.01735 2.07824 A4 2.06089 0.00068 -0.00112 0.01884 0.01735 2.07824 A5 2.00009 0.00024 -0.00016 0.00232 0.00085 2.00094 A6 2.06477 -0.00040 0.00268 -0.01898 -0.01656 2.04820 A7 2.06477 -0.00040 0.00268 -0.01898 -0.01656 2.04820 A8 2.00009 0.00024 -0.00016 0.00232 0.00085 2.00094 A9 2.06089 0.00068 -0.00112 0.01884 0.01735 2.07824 A10 2.06089 0.00068 -0.00112 0.01884 0.01735 2.07824 A11 2.58385 -0.00159 -0.00440 -0.00467 -0.00931 2.57454 A12 2.58385 -0.00159 -0.00440 -0.00467 -0.00931 2.57454 D1 -2.54438 0.00090 -0.00836 0.06157 0.05256 -2.49182 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.54438 -0.00090 0.00836 -0.06157 -0.05256 2.49182 D5 1.26552 0.00141 -0.00214 0.03425 0.03272 1.29824 D6 -1.26552 -0.00141 0.00214 -0.03425 -0.03272 -1.29824 D7 1.26552 0.00141 -0.00214 0.03425 0.03272 1.29824 D8 -1.26552 -0.00141 0.00214 -0.03425 -0.03272 -1.29824 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.032998 0.001800 NO RMS Displacement 0.014781 0.001200 NO Predicted change in Energy=-4.143528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006920 -0.020230 -0.016765 2 6 0 -0.006920 -0.020230 1.555907 3 1 0 0.956487 -0.024769 2.054303 4 1 0 -0.771259 0.566252 2.054303 5 6 0 -0.406573 -1.188545 0.769571 6 8 0 -0.793034 -2.318297 0.769571 7 1 0 -0.771259 0.566252 -0.515160 8 1 0 0.956487 -0.024769 -0.515160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572672 0.000000 3 H 2.284184 1.084699 0.000000 4 H 2.284184 1.084699 1.826037 0.000000 5 C 1.463902 1.463902 2.205186 2.205186 0.000000 6 O 2.552922 2.552922 3.157789 3.157789 1.194023 7 H 1.084699 2.284184 3.152230 2.569464 2.205186 8 H 1.084699 2.284184 2.569464 3.152230 2.205186 6 7 8 6 O 0.000000 7 H 3.157789 0.000000 8 H 3.157789 1.826037 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.786336 -0.853634 2 6 0 -0.000000 -0.786336 -0.853634 3 1 0 -0.913018 -1.284732 -1.161159 4 1 0 0.913018 -1.284732 -1.161159 5 6 0 -0.000000 -0.000000 0.381147 6 8 0 -0.000000 -0.000000 1.575170 7 1 0 0.913018 1.284732 -1.161159 8 1 0 -0.913018 1.284732 -1.161159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3338320 7.5053397 5.9130083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 109.0300926209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105284/Gau-465250.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944352700 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 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 0.000823270 0.002406686 -0.001841837 2 6 0.000823270 0.002406686 0.001841837 3 1 -0.000114288 -0.000426697 0.000234619 4 1 -0.000171001 -0.000407297 0.000234619 5 6 0.000055797 0.000163114 0.000000000 6 8 -0.001131758 -0.003308498 -0.000000000 7 1 -0.000171001 -0.000407297 -0.000234619 8 1 -0.000114288 -0.000426697 -0.000234619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308498 RMS 0.001172285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496718 RMS 0.000897668 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.04D-04 DEPred=-4.14D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6167D-01 Trust test= 7.34D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.01996 0.03133 0.03962 0.08902 Eigenvalues --- 0.12000 0.12224 0.16000 0.16000 0.22905 Eigenvalues --- 0.25000 0.26449 0.30372 0.35203 0.35205 Eigenvalues --- 0.35205 0.35205 1.07674 RFO step: Lambda=-2.42622961D-05 EMin= 3.02903528D-03 Quartic linear search produced a step of -0.20770. Iteration 1 RMS(Cart)= 0.00461907 RMS(Int)= 0.00006979 Iteration 2 RMS(Cart)= 0.00002243 RMS(Int)= 0.00006610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006610 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97192 0.00150 -0.00184 0.00541 0.00359 2.97551 R2 2.76637 0.00184 0.00681 -0.00050 0.00629 2.77266 R3 2.04978 0.00001 0.00012 -0.00005 0.00006 2.04985 R4 2.04978 0.00001 0.00012 -0.00005 0.00006 2.04985 R5 2.04978 0.00001 0.00012 -0.00005 0.00006 2.04985 R6 2.04978 0.00001 0.00012 -0.00005 0.00006 2.04985 R7 2.76637 0.00184 0.00681 -0.00050 0.00629 2.77266 R8 2.25638 0.00350 -0.00090 0.00381 0.00291 2.25929 A1 2.04820 0.00019 0.00344 0.00066 0.00413 2.05233 A2 2.04820 0.00019 0.00344 0.00066 0.00413 2.05233 A3 2.07824 -0.00016 -0.00360 -0.00064 -0.00418 2.07407 A4 2.07824 -0.00016 -0.00360 -0.00064 -0.00418 2.07407 A5 2.00094 -0.00004 -0.00018 0.00055 0.00055 2.00149 A6 2.04820 0.00019 0.00344 0.00066 0.00413 2.05233 A7 2.04820 0.00019 0.00344 0.00066 0.00413 2.05233 A8 2.00094 -0.00004 -0.00018 0.00055 0.00055 2.00149 A9 2.07824 -0.00016 -0.00360 -0.00064 -0.00418 2.07407 A10 2.07824 -0.00016 -0.00360 -0.00064 -0.00418 2.07407 A11 2.57454 0.00010 0.00193 -0.00127 0.00068 2.57521 A12 2.57454 0.00010 0.00193 -0.00127 0.00068 2.57521 D1 -2.49182 -0.00052 -0.01092 -0.00309 -0.01394 -2.50576 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 2.49182 0.00052 0.01092 0.00309 0.01394 2.50576 D5 1.29824 -0.00036 -0.00680 -0.00065 -0.00753 1.29071 D6 -1.29824 0.00036 0.00680 0.00065 0.00753 -1.29071 D7 1.29824 -0.00036 -0.00680 -0.00065 -0.00753 1.29071 D8 -1.29824 0.00036 0.00680 0.00065 0.00753 -1.29071 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.009327 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-3.536567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005453 -0.015942 -0.017715 2 6 0 -0.005453 -0.015942 1.556858 3 1 0 0.955864 -0.027173 2.059239 4 1 0 -0.772239 0.563969 2.059239 5 6 0 -0.406187 -1.187417 0.769571 6 8 0 -0.793147 -2.318626 0.769571 7 1 0 -0.772239 0.563969 -0.520096 8 1 0 0.955864 -0.027173 -0.520096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574573 0.000000 3 H 2.288666 1.084732 0.000000 4 H 2.288666 1.084732 1.826414 0.000000 5 C 1.467229 1.467229 2.205582 2.205582 0.000000 6 O 2.557858 2.557858 3.158011 3.158011 1.195563 7 H 1.084732 2.288666 3.160500 2.579335 2.205582 8 H 1.084732 2.288666 2.579335 3.160500 2.205582 6 7 8 6 O 0.000000 7 H 3.158011 0.000000 8 H 3.158011 1.826414 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.787286 -0.856538 2 6 0 -0.000000 -0.787286 -0.856538 3 1 0 -0.913207 -1.289667 -1.157053 4 1 0 0.913207 -1.289667 -1.157053 5 6 0 -0.000000 -0.000000 0.381583 6 8 0 -0.000000 -0.000000 1.577146 7 1 0 0.913207 1.289667 -1.157053 8 1 0 -0.913207 1.289667 -1.157053 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2616880 7.4843860 5.8940965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8754080881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105284/Gau-465250.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944389429 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0040 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 0.000052285 0.000152847 -0.000486108 2 6 0.000052285 0.000152847 0.000486108 3 1 0.000021307 -0.000041569 -0.000077704 4 1 -0.000042303 -0.000019810 -0.000077704 5 6 0.000138771 0.000405672 0.000000000 6 8 -0.000201349 -0.000588608 -0.000000000 7 1 -0.000042303 -0.000019810 0.000077704 8 1 0.000021307 -0.000041569 0.000077704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588608 RMS 0.000216843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622094 RMS 0.000135412 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-05 DEPred=-3.54D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7744D-02 Trust test= 1.04D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00303 0.01994 0.03120 0.04124 0.08908 Eigenvalues --- 0.12016 0.12312 0.16000 0.16000 0.24376 Eigenvalues --- 0.25000 0.26454 0.28521 0.35205 0.35205 Eigenvalues --- 0.35205 0.35205 0.98476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.10078652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00144 -0.00144 Iteration 1 RMS(Cart)= 0.00024397 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.46D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97551 0.00024 0.00001 0.00114 0.00114 2.97665 R2 2.77266 0.00013 0.00001 0.00034 0.00035 2.77301 R3 2.04985 -0.00002 0.00000 -0.00005 -0.00005 2.04979 R4 2.04985 -0.00002 0.00000 -0.00005 -0.00005 2.04979 R5 2.04985 -0.00002 0.00000 -0.00005 -0.00005 2.04979 R6 2.04985 -0.00002 0.00000 -0.00005 -0.00005 2.04979 R7 2.77266 0.00013 0.00001 0.00034 0.00035 2.77301 R8 2.25929 0.00062 0.00000 0.00069 0.00069 2.25998 A1 2.05233 -0.00004 0.00001 -0.00038 -0.00038 2.05195 A2 2.05233 -0.00004 0.00001 -0.00038 -0.00038 2.05195 A3 2.07407 -0.00002 -0.00001 -0.00019 -0.00020 2.07387 A4 2.07407 -0.00002 -0.00001 -0.00019 -0.00020 2.07387 A5 2.00149 0.00008 0.00000 0.00073 0.00073 2.00222 A6 2.05233 -0.00004 0.00001 -0.00038 -0.00038 2.05195 A7 2.05233 -0.00004 0.00001 -0.00038 -0.00038 2.05195 A8 2.00149 0.00008 0.00000 0.00073 0.00073 2.00222 A9 2.07407 -0.00002 -0.00001 -0.00019 -0.00020 2.07387 A10 2.07407 -0.00002 -0.00001 -0.00019 -0.00020 2.07387 A11 2.57521 -0.00002 0.00000 -0.00017 -0.00016 2.57505 A12 2.57521 -0.00002 0.00000 -0.00017 -0.00016 2.57505 D1 -2.50576 -0.00003 -0.00002 -0.00020 -0.00022 -2.50598 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 2.50576 0.00003 0.00002 0.00020 0.00022 2.50598 D5 1.29071 0.00005 -0.00001 0.00045 0.00044 1.29115 D6 -1.29071 -0.00005 0.00001 -0.00045 -0.00044 -1.29115 D7 1.29071 0.00005 -0.00001 0.00045 0.00044 1.29115 D8 -1.29071 -0.00005 0.00001 -0.00045 -0.00044 -1.29115 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.503725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005428 -0.015869 -0.018017 2 6 0 -0.005428 -0.015869 1.557160 3 1 0 0.956052 -0.027209 2.059163 4 1 0 -0.772410 0.564057 2.059163 5 6 0 -0.406170 -1.187368 0.769571 6 8 0 -0.793249 -2.318925 0.769571 7 1 0 -0.772410 0.564057 -0.520021 8 1 0 0.956052 -0.027209 -0.520021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575176 0.000000 3 H 2.288941 1.084703 0.000000 4 H 2.288941 1.084703 1.826794 0.000000 5 C 1.467413 1.467413 2.205599 2.205599 0.000000 6 O 2.558325 2.558325 3.158332 3.158332 1.195930 7 H 1.084703 2.288941 3.160596 2.579184 2.205599 8 H 1.084703 2.288941 2.579184 3.160596 2.205599 6 7 8 6 O 0.000000 7 H 3.158332 0.000000 8 H 3.158332 1.826794 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.787588 -0.856654 2 6 0 -0.000000 -0.787588 -0.856654 3 1 0 -0.913397 -1.289592 -1.157120 4 1 0 0.913397 -1.289592 -1.157120 5 6 0 -0.000000 -0.000000 0.381492 6 8 0 -0.000000 -0.000000 1.577422 7 1 0 0.913397 1.289592 -1.157120 8 1 0 -0.913397 1.289592 -1.157120 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519232 7.4821826 5.8920958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8563157096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105284/Gau-465250.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390103 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0040 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 0.000012705 0.000037141 -0.000171374 2 6 0.000012705 0.000037141 0.000171374 3 1 0.000010071 -0.000025119 -0.000044341 4 1 -0.000023346 -0.000013688 -0.000044341 5 6 -0.000001811 -0.000005294 -0.000000000 6 8 0.000002950 0.000008625 0.000000000 7 1 -0.000023346 -0.000013688 0.000044341 8 1 0.000010071 -0.000025119 0.000044341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171374 RMS 0.000055049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069768 RMS 0.000023964 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.74D-07 DEPred=-5.50D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.18D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00303 0.01993 0.03119 0.04086 0.08841 Eigenvalues --- 0.08912 0.12019 0.16000 0.16000 0.24366 Eigenvalues --- 0.25000 0.26459 0.28172 0.35160 0.35205 Eigenvalues --- 0.35205 0.35205 1.11309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.64135121D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56902 -0.57010 0.00108 Iteration 1 RMS(Cart)= 0.00016501 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97665 0.00007 0.00065 -0.00012 0.00053 2.97718 R2 2.77301 0.00001 0.00019 -0.00017 0.00002 2.77303 R3 2.04979 -0.00001 -0.00003 -0.00002 -0.00005 2.04975 R4 2.04979 -0.00001 -0.00003 -0.00002 -0.00005 2.04975 R5 2.04979 -0.00001 -0.00003 -0.00002 -0.00005 2.04975 R6 2.04979 -0.00001 -0.00003 -0.00002 -0.00005 2.04975 R7 2.77301 0.00001 0.00019 -0.00017 0.00002 2.77303 R8 2.25998 -0.00001 0.00039 -0.00031 0.00008 2.26006 A1 2.05195 -0.00002 -0.00022 -0.00005 -0.00027 2.05168 A2 2.05195 -0.00002 -0.00022 -0.00005 -0.00027 2.05168 A3 2.07387 -0.00001 -0.00011 -0.00006 -0.00017 2.07370 A4 2.07387 -0.00001 -0.00011 -0.00006 -0.00017 2.07370 A5 2.00222 0.00005 0.00042 0.00014 0.00056 2.00278 A6 2.05195 -0.00002 -0.00022 -0.00005 -0.00027 2.05168 A7 2.05195 -0.00002 -0.00022 -0.00005 -0.00027 2.05168 A8 2.00222 0.00005 0.00042 0.00014 0.00056 2.00278 A9 2.07387 -0.00001 -0.00011 -0.00006 -0.00017 2.07370 A10 2.07387 -0.00001 -0.00011 -0.00006 -0.00017 2.07370 A11 2.57505 -0.00001 -0.00009 -0.00001 -0.00011 2.57494 A12 2.57505 -0.00001 -0.00009 -0.00001 -0.00011 2.57494 D1 -2.50598 -0.00002 -0.00011 -0.00012 -0.00023 -2.50621 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.50598 0.00002 0.00011 0.00012 0.00023 2.50621 D5 1.29115 0.00003 0.00026 0.00004 0.00029 1.29144 D6 -1.29115 -0.00003 -0.00026 -0.00004 -0.00029 -1.29144 D7 1.29115 0.00003 0.00026 0.00004 0.00029 1.29144 D8 -1.29115 -0.00003 -0.00026 -0.00004 -0.00029 -1.29144 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-8.206247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5752 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4674 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0847 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0847 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4674 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1959 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.5681 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.5681 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.8239 -DE/DX = 0.0 ! ! A4 A(5,1,8) 118.8239 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7189 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.5681 -DE/DX = 0.0 ! ! A7 A(1,2,4) 117.5681 -DE/DX = 0.0 ! ! A8 A(3,2,4) 114.7189 -DE/DX = 0.0 ! ! A9 A(3,2,5) 118.8239 -DE/DX = 0.0 ! ! A10 A(4,2,5) 118.8239 -DE/DX = 0.0 ! ! A11 A(1,5,6) 147.5394 -DE/DX = 0.0 ! ! A12 A(2,5,6) 147.5394 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -143.5823 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 143.5823 -DE/DX = 0.0 ! ! D5 D(7,1,5,6) 73.9772 -DE/DX = 0.0 ! ! D6 D(8,1,5,6) -73.9772 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) 73.9772 -DE/DX = 0.0 ! ! D8 D(4,2,5,6) -73.9772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005428 -0.015869 -0.018017 2 6 0 -0.005428 -0.015869 1.557160 3 1 0 0.956052 -0.027209 2.059163 4 1 0 -0.772410 0.564057 2.059163 5 6 0 -0.406170 -1.187368 0.769571 6 8 0 -0.793249 -2.318925 0.769571 7 1 0 -0.772410 0.564057 -0.520021 8 1 0 0.956052 -0.027209 -0.520021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575176 0.000000 3 H 2.288941 1.084703 0.000000 4 H 2.288941 1.084703 1.826794 0.000000 5 C 1.467413 1.467413 2.205599 2.205599 0.000000 6 O 2.558325 2.558325 3.158332 3.158332 1.195930 7 H 1.084703 2.288941 3.160596 2.579184 2.205599 8 H 1.084703 2.288941 2.579184 3.160596 2.205599 6 7 8 6 O 0.000000 7 H 3.158332 0.000000 8 H 3.158332 1.826794 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.787588 -0.856654 2 6 0 -0.000000 -0.787588 -0.856654 3 1 0 -0.913397 -1.289592 -1.157120 4 1 0 0.913397 -1.289592 -1.157120 5 6 0 0.000000 -0.000000 0.381492 6 8 0 0.000000 -0.000000 1.577422 7 1 0 0.913397 1.289592 -1.157120 8 1 0 -0.913397 1.289592 -1.157120 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519232 7.4821826 5.8920958 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14091 -10.28178 -10.19941 -10.19922 -1.06862 Alpha occ. eigenvalues -- -0.87728 -0.64126 -0.56268 -0.51232 -0.48179 Alpha occ. eigenvalues -- -0.43223 -0.40333 -0.38676 -0.34074 -0.25116 Alpha virt. eigenvalues -- -0.04775 0.00181 0.01895 0.03805 0.03808 Alpha virt. eigenvalues -- 0.06622 0.06997 0.07325 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11513 0.13565 0.14912 0.16730 0.18399 Alpha virt. eigenvalues -- 0.19257 0.20025 0.22032 0.24763 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28330 0.29975 0.32132 0.37895 Alpha virt. eigenvalues -- 0.41148 0.43766 0.44863 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52902 0.55716 0.57388 0.59026 0.61652 Alpha virt. eigenvalues -- 0.61686 0.64724 0.65487 0.74101 0.76225 Alpha virt. eigenvalues -- 0.76530 0.88897 0.92550 0.93738 0.93858 Alpha virt. eigenvalues -- 0.95658 0.96361 1.09354 1.09469 1.09973 Alpha virt. eigenvalues -- 1.10856 1.16601 1.18047 1.23041 1.23359 Alpha virt. eigenvalues -- 1.27912 1.30817 1.48366 1.51121 1.59918 Alpha virt. eigenvalues -- 1.65026 1.66344 1.75634 1.75956 1.85855 Alpha virt. eigenvalues -- 1.90797 2.03587 2.15104 2.18998 2.19212 Alpha virt. eigenvalues -- 2.28273 2.30810 2.33162 2.35861 2.37638 Alpha virt. eigenvalues -- 2.54528 2.55454 2.57440 2.74066 2.74197 Alpha virt. eigenvalues -- 2.80598 2.84492 2.90198 2.93474 3.04231 Alpha virt. eigenvalues -- 3.08712 3.11538 3.15245 3.15924 3.30919 Alpha virt. eigenvalues -- 3.39119 3.39596 3.42102 3.42687 3.46929 Alpha virt. eigenvalues -- 3.57285 3.60918 3.67543 3.72317 3.88511 Alpha virt. eigenvalues -- 4.00620 4.09521 4.22347 4.39658 4.80410 Alpha virt. eigenvalues -- 5.05465 5.21567 5.95706 6.78172 6.79067 Alpha virt. eigenvalues -- 7.10535 7.20610 7.21237 23.88156 23.97728 Alpha virt. eigenvalues -- 24.17221 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027098 0.179360 -0.024705 -0.024705 0.254117 -0.063422 2 C 0.179360 5.027098 0.382022 0.382022 0.254117 -0.063422 3 H -0.024705 0.382022 0.558248 -0.030186 0.005455 0.004187 4 H -0.024705 0.382022 -0.030186 0.558248 0.005455 0.004187 5 C 0.254117 0.254117 0.005455 0.005455 4.931980 0.375978 6 O -0.063422 -0.063422 0.004187 0.004187 0.375978 8.113107 7 H 0.382022 -0.024705 0.002797 -0.007962 0.005455 0.004187 8 H 0.382022 -0.024705 -0.007962 0.002797 0.005455 0.004187 7 8 1 C 0.382022 0.382022 2 C -0.024705 -0.024705 3 H 0.002797 -0.007962 4 H -0.007962 0.002797 5 C 0.005455 0.005455 6 O 0.004187 0.004187 7 H 0.558248 -0.030186 8 H -0.030186 0.558248 Mulliken charges: 1 1 C -0.111788 2 C -0.111788 3 H 0.110144 4 H 0.110144 5 C 0.161989 6 O -0.378989 7 H 0.110144 8 H 0.110144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108500 2 C 0.108500 5 C 0.161989 6 O -0.378989 Electronic spatial extent (au): = 241.7114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0493 Tot= 3.0493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6922 YY= -23.1868 ZZ= -28.6672 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8232 YY= 1.3286 ZZ= -4.1518 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1839 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2821 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4840 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8858 YYYY= -93.3186 ZZZZ= -202.1240 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2664 XXZZ= -34.0500 YYZZ= -45.1553 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.088563157096D+02 E-N=-6.658951388510D+02 KE= 1.911783984837D+02 Symmetry A1 KE= 1.411654938905D+02 Symmetry A2 KE= 2.149858512633D+00 Symmetry B1 KE= 5.720623856989D+00 Symmetry B2 KE= 4.214242222362D+01 B after Tr= -0.015060 -0.044027 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 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 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.57517649 B2=1.0847033 B3=1.0847033 B4=1.46741318 B5=1.19593046 B6=1.0847033 B7=1.0847033 A1=117.56811032 A2=117.56811032 A3=57.53944849 A4=147.53944849 A5=117.56811032 A6=117.56811032 D1=143.58234806 D2=108.20882597 D3=180. D4=-143.58234806 D5=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H4O1\BESSELMAN\08-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H4O cycl opropanone C2v\\0,1\C,-0.0054282359,-0.0158685033,-0.0180168702\C,-0.0 054282364,-0.0158685038,1.5571596185\H,0.9560523898,-0.0272090731,2.05 91632587\H,-0.7724096916,0.5640565352,2.0591632583\C,-0.406170371,-1.1 873683754,0.7695713737\O,-0.7932488086,-2.318924807,0.7695713732\H,-0. 7724096908,0.564056536,-0.5200205101\H,0.9560523906,-0.0272090723,-0.5 200205097\\Version=ES64L-G16RevC.01\State=1-A1\HF=-191.9443901\RMSD=6. 518e-09\RMSF=5.505e-05\Dipole=0.3882927,1.135106,0.\Quadrupole=1.55575 69,-2.543514,0.9877572,-1.5880954,0.,0.\PG=C02V [C2(C1O1),SGV(C2),X(H4 )]\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:38:46 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-1704971/105284/Gau-465250.chk" ------------------------ C3H4O cyclopropanone C2v ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0054282359,-0.0158685033,-0.0180168702 C,0,-0.0054282364,-0.0158685038,1.5571596185 H,0,0.9560523898,-0.0272090731,2.0591632587 H,0,-0.7724096916,0.5640565352,2.0591632583 C,0,-0.406170371,-1.1873683754,0.7695713737 O,0,-0.7932488086,-2.318924807,0.7695713732 H,0,-0.7724096908,0.564056536,-0.5200205101 H,0,0.9560523906,-0.0272090723,-0.5200205097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5752 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4674 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0847 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4674 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1959 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 117.5681 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.5681 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 118.8239 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 118.8239 calculate D2E/DX2 analytically ! ! A5 A(7,1,8) 114.7189 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 117.5681 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 117.5681 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 114.7189 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 118.8239 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 118.8239 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 147.5394 calculate D2E/DX2 analytically ! ! A12 A(2,5,6) 147.5394 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -143.5823 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 143.5823 calculate D2E/DX2 analytically ! ! D5 D(7,1,5,6) 73.9772 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,6) -73.9772 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,6) 73.9772 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,6) -73.9772 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 -0.005428 -0.015869 -0.018017 2 6 0 -0.005428 -0.015869 1.557160 3 1 0 0.956052 -0.027209 2.059163 4 1 0 -0.772410 0.564057 2.059163 5 6 0 -0.406170 -1.187368 0.769571 6 8 0 -0.793249 -2.318925 0.769571 7 1 0 -0.772410 0.564057 -0.520021 8 1 0 0.956052 -0.027209 -0.520021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575176 0.000000 3 H 2.288941 1.084703 0.000000 4 H 2.288941 1.084703 1.826794 0.000000 5 C 1.467413 1.467413 2.205599 2.205599 0.000000 6 O 2.558325 2.558325 3.158332 3.158332 1.195930 7 H 1.084703 2.288941 3.160596 2.579184 2.205599 8 H 1.084703 2.288941 2.579184 3.160596 2.205599 6 7 8 6 O 0.000000 7 H 3.158332 0.000000 8 H 3.158332 1.826794 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.787588 -0.856654 2 6 0 -0.000000 -0.787588 -0.856654 3 1 0 -0.913397 -1.289592 -1.157120 4 1 0 0.913397 -1.289592 -1.157120 5 6 0 -0.000000 0.000000 0.381492 6 8 0 -0.000000 0.000000 1.577422 7 1 0 0.913397 1.289592 -1.157120 8 1 0 -0.913397 1.289592 -1.157120 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519232 7.4821826 5.8920958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8563157096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105284/Gau-465250.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=48336252. 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) = -191.944390103 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54782261D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=48339975. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.17D-14 6.67D-09 XBig12= 3.76D+01 3.97D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.17D-14 6.67D-09 XBig12= 1.54D+01 1.07D+00. 15 vectors produced by pass 2 Test12= 1.17D-14 6.67D-09 XBig12= 3.68D-01 1.23D-01. 15 vectors produced by pass 3 Test12= 1.17D-14 6.67D-09 XBig12= 7.32D-03 2.10D-02. 15 vectors produced by pass 4 Test12= 1.17D-14 6.67D-09 XBig12= 4.62D-05 1.59D-03. 15 vectors produced by pass 5 Test12= 1.17D-14 6.67D-09 XBig12= 2.15D-07 1.17D-04. 9 vectors produced by pass 6 Test12= 1.17D-14 6.67D-09 XBig12= 3.40D-10 2.89D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 6.67D-09 XBig12= 8.48D-13 1.89D-07. 1 vectors produced by pass 8 Test12= 1.17D-14 6.67D-09 XBig12= 2.31D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 37.26 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14091 -10.28178 -10.19941 -10.19922 -1.06862 Alpha occ. eigenvalues -- -0.87728 -0.64126 -0.56268 -0.51232 -0.48179 Alpha occ. eigenvalues -- -0.43223 -0.40333 -0.38676 -0.34074 -0.25116 Alpha virt. eigenvalues -- -0.04775 0.00181 0.01895 0.03805 0.03808 Alpha virt. eigenvalues -- 0.06622 0.06997 0.07325 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11513 0.13565 0.14912 0.16730 0.18399 Alpha virt. eigenvalues -- 0.19257 0.20025 0.22032 0.24763 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28330 0.29975 0.32132 0.37895 Alpha virt. eigenvalues -- 0.41148 0.43766 0.44863 0.46463 0.52510 Alpha virt. eigenvalues -- 0.52902 0.55716 0.57388 0.59026 0.61652 Alpha virt. eigenvalues -- 0.61686 0.64724 0.65487 0.74101 0.76225 Alpha virt. eigenvalues -- 0.76530 0.88897 0.92550 0.93738 0.93858 Alpha virt. eigenvalues -- 0.95658 0.96361 1.09354 1.09469 1.09973 Alpha virt. eigenvalues -- 1.10856 1.16601 1.18047 1.23041 1.23359 Alpha virt. eigenvalues -- 1.27912 1.30817 1.48366 1.51121 1.59918 Alpha virt. eigenvalues -- 1.65026 1.66344 1.75634 1.75956 1.85855 Alpha virt. eigenvalues -- 1.90797 2.03587 2.15104 2.18998 2.19212 Alpha virt. eigenvalues -- 2.28273 2.30810 2.33162 2.35861 2.37638 Alpha virt. eigenvalues -- 2.54528 2.55454 2.57440 2.74066 2.74197 Alpha virt. eigenvalues -- 2.80598 2.84492 2.90198 2.93474 3.04231 Alpha virt. eigenvalues -- 3.08712 3.11538 3.15245 3.15924 3.30919 Alpha virt. eigenvalues -- 3.39119 3.39596 3.42102 3.42687 3.46929 Alpha virt. eigenvalues -- 3.57285 3.60918 3.67543 3.72317 3.88511 Alpha virt. eigenvalues -- 4.00620 4.09521 4.22347 4.39658 4.80410 Alpha virt. eigenvalues -- 5.05465 5.21567 5.95706 6.78172 6.79067 Alpha virt. eigenvalues -- 7.10535 7.20610 7.21237 23.88156 23.97728 Alpha virt. eigenvalues -- 24.17221 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027099 0.179360 -0.024705 -0.024705 0.254117 -0.063422 2 C 0.179360 5.027099 0.382022 0.382022 0.254117 -0.063422 3 H -0.024705 0.382022 0.558248 -0.030186 0.005455 0.004187 4 H -0.024705 0.382022 -0.030186 0.558248 0.005455 0.004187 5 C 0.254117 0.254117 0.005455 0.005455 4.931980 0.375978 6 O -0.063422 -0.063422 0.004187 0.004187 0.375978 8.113107 7 H 0.382022 -0.024705 0.002797 -0.007962 0.005455 0.004187 8 H 0.382022 -0.024705 -0.007962 0.002797 0.005455 0.004187 7 8 1 C 0.382022 0.382022 2 C -0.024705 -0.024705 3 H 0.002797 -0.007962 4 H -0.007962 0.002797 5 C 0.005455 0.005455 6 O 0.004187 0.004187 7 H 0.558248 -0.030186 8 H -0.030186 0.558248 Mulliken charges: 1 1 C -0.111788 2 C -0.111788 3 H 0.110144 4 H 0.110144 5 C 0.161990 6 O -0.378990 7 H 0.110144 8 H 0.110144 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108500 2 C 0.108500 5 C 0.161990 6 O -0.378990 APT charges: 1 1 C -0.170460 2 C -0.170460 3 H 0.035130 4 H 0.035130 5 C 0.911595 6 O -0.711195 7 H 0.035130 8 H 0.035130 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100200 2 C -0.100200 5 C 0.911595 6 O -0.711195 Electronic spatial extent (au): = 241.7114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0493 Tot= 3.0493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6922 YY= -23.1868 ZZ= -28.6672 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8232 YY= 1.3286 ZZ= -4.1518 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1839 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2821 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4840 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8858 YYYY= -93.3186 ZZZZ= -202.1240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2664 XXZZ= -34.0500 YYZZ= -45.1553 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088563157096D+02 E-N=-6.658951380813D+02 KE= 1.911783982512D+02 Symmetry A1 KE= 1.411654937162D+02 Symmetry A2 KE= 2.149858570337D+00 Symmetry B1 KE= 5.720623788156D+00 Symmetry B2 KE= 4.214242217648D+01 Exact polarizability: 28.946 0.000 38.475 0.000 -0.000 44.362 Approx polarizability: 40.938 0.000 52.583 -0.000 0.000 66.731 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 --- -7.7450 -2.7070 -2.0343 -0.0010 -0.0004 0.0003 Low frequencies --- 306.4732 503.4126 645.7282 Diagonal vibrational polarizability: 1.3806816 3.5231924 3.5413257 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 B1 B2 A2 Frequencies -- 306.4732 503.4126 645.7282 Red. masses -- 2.3159 3.8399 1.1221 Frc consts -- 0.1282 0.5733 0.2757 IR Inten -- 4.6138 1.2039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.00 -0.07 0.24 -0.07 0.00 -0.00 2 6 -0.03 0.00 0.00 0.00 -0.07 -0.24 0.07 0.00 0.00 3 1 -0.09 -0.14 0.44 0.00 0.04 -0.44 -0.16 0.14 0.45 4 1 -0.09 0.14 -0.44 -0.00 0.04 -0.44 -0.16 -0.14 -0.45 5 6 0.29 0.00 0.00 0.00 -0.22 -0.00 0.00 -0.00 0.00 6 8 -0.16 -0.00 0.00 -0.00 0.26 -0.00 -0.00 -0.00 0.00 7 1 -0.09 -0.14 -0.44 0.00 0.04 0.44 0.16 -0.14 0.45 8 1 -0.09 0.14 0.44 -0.00 0.04 0.44 0.16 0.14 -0.45 4 5 6 B1 A1 B2 Frequencies -- 702.7357 710.0365 950.6834 Red. masses -- 1.0568 4.3491 3.6256 Frc consts -- 0.3075 1.2918 1.9306 IR Inten -- 0.9444 3.0290 100.6585 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.22 -0.20 -0.00 -0.17 0.05 2 6 0.03 -0.00 0.00 0.00 0.22 -0.20 -0.00 -0.17 -0.05 3 1 -0.22 0.45 -0.01 0.04 0.24 -0.35 -0.02 0.09 -0.43 4 1 -0.22 -0.45 0.01 -0.04 0.24 -0.35 0.02 0.09 -0.43 5 6 0.04 0.00 -0.00 0.00 -0.00 0.19 0.00 0.41 0.00 6 8 -0.02 0.00 -0.00 -0.00 0.00 0.25 -0.00 -0.07 0.00 7 1 -0.22 0.45 0.01 -0.04 -0.24 -0.35 -0.02 0.09 0.43 8 1 -0.22 -0.45 -0.01 0.04 -0.24 -0.35 0.02 0.09 0.43 7 8 9 A1 A1 B2 Frequencies -- 1007.2857 1048.1758 1062.1351 Red. masses -- 1.4743 2.8343 1.8918 Frc consts -- 0.8813 1.8347 1.2575 IR Inten -- 19.5220 5.6079 12.8684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 0.05 -0.00 0.19 -0.16 0.00 0.00 0.19 2 6 0.00 -0.13 0.05 -0.00 -0.19 -0.16 -0.00 0.00 -0.19 3 1 0.00 0.17 -0.46 0.03 -0.44 0.11 -0.03 -0.29 0.38 4 1 -0.00 0.17 -0.46 -0.03 -0.44 0.11 0.03 -0.29 0.38 5 6 -0.00 0.00 0.02 0.00 -0.00 0.06 0.00 0.11 0.00 6 8 0.00 -0.00 0.03 -0.00 0.00 0.17 -0.00 -0.01 -0.00 7 1 -0.00 -0.17 -0.46 -0.03 0.44 0.11 -0.03 -0.29 -0.38 8 1 0.00 -0.17 -0.46 0.03 0.44 0.11 0.03 -0.29 -0.38 10 11 12 B1 A2 B2 Frequencies -- 1106.3961 1161.1636 1418.2572 Red. masses -- 1.7043 1.2142 1.0895 Frc consts -- 1.2292 0.9645 1.2911 IR Inten -- 0.1157 0.0000 6.2887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.00 -0.05 0.02 2 6 -0.10 0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.05 -0.02 3 1 0.07 -0.01 -0.48 -0.05 0.43 -0.25 -0.29 0.36 0.19 4 1 0.07 0.01 0.48 -0.05 -0.43 0.25 0.29 0.36 0.19 5 6 0.21 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 6 8 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.07 -0.01 0.48 0.05 -0.43 -0.25 -0.29 0.36 -0.19 8 1 0.07 0.01 -0.48 0.05 0.43 0.25 0.29 0.36 -0.19 13 14 15 A1 A1 B2 Frequencies -- 1435.0607 1912.3490 3108.4960 Red. masses -- 1.1654 12.4642 1.0499 Frc consts -- 1.4140 26.8565 5.9773 IR Inten -- 3.9199 362.9282 2.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.05 -0.00 0.06 -0.10 -0.00 -0.04 0.02 2 6 0.00 -0.06 -0.05 -0.00 -0.06 -0.10 -0.00 -0.04 -0.02 3 1 -0.29 0.34 0.21 -0.10 -0.01 0.04 0.42 0.22 0.14 4 1 0.29 0.34 0.21 0.10 -0.01 0.04 -0.42 0.22 0.14 5 6 -0.00 -0.00 -0.01 0.00 -0.00 0.83 -0.00 -0.00 -0.00 6 8 0.00 0.00 0.03 0.00 0.00 -0.49 0.00 0.00 -0.00 7 1 0.29 -0.34 0.21 0.10 0.01 0.04 0.42 0.22 -0.14 8 1 -0.29 -0.34 0.21 -0.10 0.01 0.04 -0.42 0.22 -0.14 16 17 18 A1 A2 B1 Frequencies -- 3108.6081 3185.5468 3198.6179 Red. masses -- 1.0559 1.1170 1.1143 Frc consts -- 6.0116 6.6783 6.7168 IR Inten -- 0.9343 0.0000 1.8037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.02 0.07 0.00 0.00 -0.07 0.00 -0.00 2 6 0.00 -0.04 -0.02 -0.07 -0.00 -0.00 -0.07 0.00 -0.00 3 1 0.43 0.22 0.14 0.42 0.23 0.14 0.42 0.23 0.14 4 1 -0.43 0.22 0.14 0.42 -0.23 -0.14 0.42 -0.23 -0.14 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 -0.43 -0.22 0.14 -0.42 -0.23 0.14 0.42 0.23 -0.14 8 1 0.43 -0.22 0.14 -0.42 0.23 -0.14 0.42 -0.23 0.14 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.114559 241.205181 306.298689 X -0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.97194 0.35909 0.28278 Rotational constants (GHZ): 20.25192 7.48218 5.89210 Zero-point vibrational energy 158930.8 (Joules/Mol) 37.98538 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 440.95 724.30 929.06 1011.08 1021.58 (Kelvin) 1367.82 1449.26 1508.09 1528.18 1591.86 1670.66 2040.56 2064.73 2751.44 4472.43 4472.59 4583.29 4602.10 Zero-point correction= 0.060534 (Hartree/Particle) Thermal correction to Energy= 0.064554 Thermal correction to Enthalpy= 0.065499 Thermal correction to Gibbs Free Energy= 0.035318 Sum of electronic and zero-point Energies= -191.883857 Sum of electronic and thermal Energies= -191.879836 Sum of electronic and thermal Enthalpies= -191.878891 Sum of electronic and thermal Free Energies= -191.909072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.509 13.598 63.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 22.025 Vibrational 38.731 7.636 3.504 Vibration 1 0.697 1.661 1.381 Vibration 2 0.859 1.242 0.650 Q Log10(Q) Ln(Q) Total Bot 0.568464D-16 -16.245297 -37.406179 Total V=0 0.396445D+12 11.598183 26.705803 Vib (Bot) 0.237469D-27 -27.624394 -63.607517 Vib (Bot) 1 0.618253D+00 -0.208834 -0.480857 Vib (Bot) 2 0.325487D+00 -0.487466 -1.122432 Vib (V=0) 0.165610D+01 0.219086 0.504465 Vib (V=0) 1 0.129513D+01 0.112314 0.258614 Vib (V=0) 2 0.109661D+01 0.040052 0.092222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217041 16.617851 Rotational 0.145230D+05 4.162056 9.583488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012702 0.000037133 -0.000171363 2 6 0.000012702 0.000037133 0.000171363 3 1 0.000010078 -0.000025115 -0.000044339 4 1 -0.000023349 -0.000013680 -0.000044339 5 6 -0.000001837 -0.000005369 -0.000000000 6 8 0.000002974 0.000008694 0.000000000 7 1 -0.000023349 -0.000013680 0.000044339 8 1 0.000010078 -0.000025115 0.000044339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171363 RMS 0.000055046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069760 RMS 0.000023964 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 --- 0.00350 0.01064 0.03508 0.04003 0.06306 Eigenvalues --- 0.06343 0.06502 0.06522 0.13933 0.20333 Eigenvalues --- 0.22635 0.23833 0.27026 0.34732 0.35205 Eigenvalues --- 0.35285 0.35451 0.87358 Angle between quadratic step and forces= 16.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024342 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97665 0.00007 0.00000 0.00063 0.00063 2.97729 R2 2.77301 0.00001 0.00000 0.00003 0.00003 2.77304 R3 2.04979 -0.00001 0.00000 -0.00007 -0.00007 2.04973 R4 2.04979 -0.00001 0.00000 -0.00007 -0.00007 2.04973 R5 2.04979 -0.00001 0.00000 -0.00007 -0.00007 2.04973 R6 2.04979 -0.00001 0.00000 -0.00007 -0.00007 2.04973 R7 2.77301 0.00001 0.00000 0.00003 0.00003 2.77304 R8 2.25998 -0.00001 0.00000 -0.00001 -0.00001 2.25997 A1 2.05195 -0.00002 0.00000 -0.00039 -0.00039 2.05156 A2 2.05195 -0.00002 0.00000 -0.00039 -0.00039 2.05156 A3 2.07387 -0.00001 0.00000 -0.00025 -0.00025 2.07362 A4 2.07387 -0.00001 0.00000 -0.00025 -0.00025 2.07362 A5 2.00222 0.00005 0.00000 0.00079 0.00079 2.00302 A6 2.05195 -0.00002 0.00000 -0.00039 -0.00039 2.05156 A7 2.05195 -0.00002 0.00000 -0.00039 -0.00039 2.05156 A8 2.00222 0.00005 0.00000 0.00079 0.00079 2.00302 A9 2.07387 -0.00001 0.00000 -0.00025 -0.00025 2.07362 A10 2.07387 -0.00001 0.00000 -0.00025 -0.00025 2.07362 A11 2.57505 -0.00001 0.00000 -0.00013 -0.00013 2.57492 A12 2.57505 -0.00001 0.00000 -0.00013 -0.00013 2.57492 D1 -2.50598 -0.00002 0.00000 -0.00030 -0.00030 -2.50629 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.50598 0.00002 0.00000 0.00030 0.00030 2.50629 D5 1.29115 0.00003 0.00000 0.00041 0.00041 1.29156 D6 -1.29115 -0.00003 0.00000 -0.00041 -0.00041 -1.29156 D7 1.29115 0.00003 0.00000 0.00041 0.00041 1.29156 D8 -1.29115 -0.00003 0.00000 -0.00041 -0.00041 -1.29156 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.124205D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5752 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4674 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0847 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0847 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4674 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1959 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.5681 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.5681 -DE/DX = 0.0 ! ! A3 A(5,1,7) 118.8239 -DE/DX = 0.0 ! ! A4 A(5,1,8) 118.8239 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7189 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.5681 -DE/DX = 0.0 ! ! A7 A(1,2,4) 117.5681 -DE/DX = 0.0 ! ! A8 A(3,2,4) 114.7189 -DE/DX = 0.0 ! ! A9 A(3,2,5) 118.8239 -DE/DX = 0.0 ! ! A10 A(4,2,5) 118.8239 -DE/DX = 0.0 ! ! A11 A(1,5,6) 147.5394 -DE/DX = 0.0 ! ! A12 A(2,5,6) 147.5394 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -143.5823 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 143.5823 -DE/DX = 0.0 ! ! D5 D(7,1,5,6) 73.9772 -DE/DX = 0.0 ! ! D6 D(8,1,5,6) -73.9772 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) 73.9772 -DE/DX = 0.0 ! ! D8 D(4,2,5,6) -73.9772 -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 0.119968D+01 0.304929D+01 0.101713D+02 x 0.388293D+00 0.986941D+00 0.329208D+01 y 0.113511D+01 0.288515D+01 0.962383D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.372610D+02 0.552151D+01 0.614351D+01 aniso 0.134745D+02 0.199671D+01 0.222164D+01 xx 0.305607D+02 0.452863D+01 0.503878D+01 yx 0.472105D+01 0.699588D+00 0.778397D+00 yy 0.427469D+02 0.633444D+01 0.704801D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.384754D+02 0.570147D+01 0.634374D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01101974 0.03221429 -0.03169309 6 -0.95241242 -2.78421192 -0.03169309 1 0.37370485 -4.24046285 0.53610454 1 -2.89261510 -3.12313279 0.53610454 6 -0.47069634 -1.37599882 -2.37145046 8 -0.47069634 -1.37599882 -4.63143150 1 -1.31509753 1.48846522 0.53610454 1 1.95122242 0.37113515 0.53610454 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119968D+01 0.304929D+01 0.101713D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119968D+01 0.304929D+01 0.101713D+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 0.372610D+02 0.552151D+01 0.614351D+01 aniso 0.134745D+02 0.199671D+01 0.222164D+01 xx 0.299440D+02 0.443725D+01 0.493710D+01 yx 0.291838D+01 0.432459D+00 0.481175D+00 yy 0.374771D+02 0.555353D+01 0.617914D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.443619D+02 0.657375D+01 0.731428D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4O1\BESSELMAN\08-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H4O cyclopropanone C2v\\0,1\C,-0.0054282359,-0.0158685 033,-0.0180168702\C,-0.0054282364,-0.0158685038,1.5571596185\H,0.95605 23898,-0.0272090731,2.0591632587\H,-0.7724096916,0.5640565352,2.059163 2583\C,-0.406170371,-1.1873683754,0.7695713737\O,-0.7932488086,-2.3189 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HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:39:56 2024.