Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556434/Gau-1160.inp" -scrdir="/scratch/webmo-13362/556434/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1161. 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 27-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------------- C3H7O(+1) protonated acetone ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 2 B4 3 A3 4 D2 0 H 5 B5 2 A4 3 D3 0 H 5 B6 2 A5 3 D4 0 H 5 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54364 B2 1.50252 B3 1.0502 B4 1.54364 B5 1.11319 B6 1.11318 B7 1.11316 B8 1.11319 B9 1.11316 B10 1.11318 A1 119.90089 A2 109.57008 A3 119.90089 A4 110.32755 A5 109.79862 A6 109.7652 A7 110.32755 A8 109.7652 A9 109.79862 D1 60. D2 -118.51019 D3 -1.41281 D4 118.59922 D5 -121.37482 D6 1.41281 D7 121.37482 D8 -118.59922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 estimate D2E/DX2 ! ! R2 R(1,9) 1.1132 estimate D2E/DX2 ! ! R3 R(1,10) 1.1132 estimate D2E/DX2 ! ! R4 R(1,11) 1.1132 estimate D2E/DX2 ! ! R5 R(2,3) 1.5025 estimate D2E/DX2 ! ! R6 R(2,5) 1.5436 estimate D2E/DX2 ! ! R7 R(3,4) 1.0502 estimate D2E/DX2 ! ! R8 R(5,6) 1.1132 estimate D2E/DX2 ! ! R9 R(5,7) 1.1132 estimate D2E/DX2 ! ! R10 R(5,8) 1.1132 estimate D2E/DX2 ! ! A1 A(2,1,9) 110.3275 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.7652 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.7986 estimate D2E/DX2 ! ! A4 A(9,1,10) 108.86 estimate D2E/DX2 ! ! A5 A(9,1,11) 108.8833 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.1798 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9009 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.1814 estimate D2E/DX2 ! ! A9 A(3,2,5) 119.9009 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.5701 estimate D2E/DX2 ! ! A11 A(2,5,6) 110.3275 estimate D2E/DX2 ! ! A12 A(2,5,7) 109.7986 estimate D2E/DX2 ! ! A13 A(2,5,8) 109.7652 estimate D2E/DX2 ! ! A14 A(6,5,7) 108.8833 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.86 estimate D2E/DX2 ! ! A16 A(7,5,8) 109.1798 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 1.4128 estimate D2E/DX2 ! ! D2 D(9,1,2,5) 179.9188 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 121.3748 estimate D2E/DX2 ! ! D4 D(10,1,2,5) -60.1192 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -118.5992 estimate D2E/DX2 ! ! D6 D(11,1,2,5) 59.9068 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) -118.5102 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9188 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -59.9068 estimate D2E/DX2 ! ! D11 D(1,2,5,8) 60.1192 estimate D2E/DX2 ! ! D12 D(3,2,5,6) -1.4128 estimate D2E/DX2 ! ! D13 D(3,2,5,7) 118.5992 estimate D2E/DX2 ! ! D14 D(3,2,5,8) -121.3748 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= 50 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 1.543640 3 8 0 1.302520 0.000000 2.292649 4 1 0 1.854112 0.856962 2.039101 5 6 0 -1.333927 0.034791 2.319687 6 1 0 -1.143448 0.031303 3.416454 7 1 0 -1.900056 0.956065 2.055274 8 1 0 -1.945195 -0.857895 2.057783 9 1 0 1.043545 -0.025737 -0.386707 10 1 0 -0.545407 -0.894404 -0.376434 11 1 0 -0.501357 0.919584 -0.377050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543640 0.000000 3 O 2.636816 1.502522 0.000000 4 H 2.886182 2.101808 1.050202 0.000000 5 C 2.676102 1.543640 2.636816 3.304284 0.000000 6 H 3.602862 2.194513 2.691966 3.400615 1.113190 7 H 2.957773 2.187702 3.350657 3.755511 1.113176 8 H 2.958756 2.187261 3.367313 4.168431 1.113162 9 H 1.113190 2.194513 2.691966 2.705683 3.602862 10 H 1.113162 2.187261 3.367313 3.828810 2.958756 11 H 1.113176 2.187702 3.350657 3.374899 2.957773 6 7 8 9 10 6 H 0.000000 7 H 1.811201 0.000000 8 H 1.810927 1.814523 0.000000 9 H 4.387508 3.948670 3.949758 0.000000 10 H 3.949758 3.342531 2.808229 1.810927 0.000000 11 H 3.948670 2.806045 3.342531 1.811201 1.814523 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037962 -1.102486 -0.001741 2 6 0 0.004519 0.035393 -0.037630 3 8 0 -0.450174 1.466082 -0.100525 4 1 0 -1.036789 1.686138 0.742318 5 6 0 1.511954 -0.290883 0.025666 6 1 0 2.112212 0.645927 -0.009969 7 1 0 1.741604 -0.830133 0.972044 8 1 0 1.794829 -0.932605 -0.838802 9 1 0 -2.068412 -0.684709 -0.054903 10 1 0 -0.880983 -1.784280 -0.867562 11 1 0 -0.932127 -1.681145 0.943306 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8566576 7.6158893 4.1206908 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6467006770 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 7.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.411743041 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0136 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.44190 -10.60024 -10.42948 -10.42713 -1.25443 Alpha occ. eigenvalues -- -1.01804 -0.93093 -0.81366 -0.72254 -0.67716 Alpha occ. eigenvalues -- -0.67121 -0.63701 -0.62144 -0.60302 -0.59490 Alpha occ. eigenvalues -- -0.54483 Alpha virt. eigenvalues -- -0.35122 -0.18184 -0.11929 -0.09154 -0.05632 Alpha virt. eigenvalues -- -0.05004 -0.03696 -0.02902 -0.02240 0.01773 Alpha virt. eigenvalues -- 0.03472 0.26924 0.30927 0.31710 0.32711 Alpha virt. eigenvalues -- 0.36157 0.39402 0.46456 0.48523 0.53297 Alpha virt. eigenvalues -- 0.55842 0.56243 0.61129 0.66673 0.67397 Alpha virt. eigenvalues -- 0.69274 0.70852 0.72885 0.73487 0.78749 Alpha virt. eigenvalues -- 0.89388 0.98530 1.10825 1.13979 1.17099 Alpha virt. eigenvalues -- 1.23490 1.49025 1.49269 1.52617 1.53549 Alpha virt. eigenvalues -- 1.62905 1.64725 1.77809 1.82142 1.92323 Alpha virt. eigenvalues -- 1.95596 1.98797 2.04147 2.07492 2.08978 Alpha virt. eigenvalues -- 2.13882 2.30442 2.43581 2.55024 3.48149 Alpha virt. eigenvalues -- 3.79579 4.03194 4.13679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259644 0.324492 -0.041708 -0.002299 -0.067650 0.003091 2 C 0.324492 4.685917 0.298522 -0.004584 0.337423 -0.020950 3 O -0.041708 0.298522 8.063508 0.218347 -0.041735 0.001123 4 H -0.002299 -0.004584 0.218347 0.301400 0.002539 -0.000068 5 C -0.067650 0.337423 -0.041735 0.002539 5.236653 0.357108 6 H 0.003091 -0.020950 0.001123 -0.000068 0.357108 0.427046 7 H -0.001160 -0.017715 0.000816 -0.000261 0.352891 -0.017358 8 H -0.000038 -0.019066 0.001240 -0.000013 0.350180 -0.016186 9 H 0.359504 -0.023346 0.000010 0.001329 0.003079 -0.000089 10 H 0.352694 -0.016729 0.000941 0.000087 -0.001125 -0.000039 11 H 0.346290 -0.017480 0.001271 -0.000312 0.000337 -0.000038 7 8 9 10 11 1 C -0.001160 -0.000038 0.359504 0.352694 0.346290 2 C -0.017715 -0.019066 -0.023346 -0.016729 -0.017480 3 O 0.000816 0.001240 0.000010 0.000941 0.001271 4 H -0.000261 -0.000013 0.001329 0.000087 -0.000312 5 C 0.352891 0.350180 0.003079 -0.001125 0.000337 6 H -0.017358 -0.016186 -0.000089 -0.000039 -0.000038 7 H 0.422293 -0.013942 0.000003 0.000311 -0.000222 8 H -0.013942 0.427667 -0.000052 0.000135 0.000134 9 H 0.000003 -0.000052 0.444500 -0.017366 -0.017183 10 H 0.000311 0.000135 -0.017366 0.415412 -0.012552 11 H -0.000222 0.000134 -0.017183 -0.012552 0.430705 Mulliken charges: 1 1 C -0.532859 2 C 0.473517 3 O -0.502334 4 H 0.483835 5 C -0.529699 6 H 0.266360 7 H 0.274345 8 H 0.269942 9 H 0.249611 10 H 0.278231 11 H 0.269051 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264034 2 C 0.473517 3 O -0.018499 5 C 0.280948 Electronic spatial extent (au): = 324.0271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3544 Y= -1.5564 Z= 1.5485 Tot= 2.2239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5185 YY= -17.7122 ZZ= -20.5154 XY= -1.5457 XZ= -1.6861 YZ= 2.9109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0635 YY= -0.1301 ZZ= -2.9334 XY= -1.5457 XZ= -1.6861 YZ= 2.9109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4170 YYY= 3.5757 ZZZ= 1.9049 XYY= -6.9611 XXY= 1.1838 XXZ= 2.2796 XZZ= -0.6878 YZZ= 0.0772 YYZ= 4.8481 XYZ= -3.3299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.2423 YYYY= -147.4772 ZZZZ= -31.4789 XXXY= -5.7209 XXXZ= -2.0250 YYYX= -8.4466 YYYZ= 10.6798 ZZZX= -1.4743 ZZZY= 2.2486 XXYY= -46.9529 XXZZ= -33.3015 YYZZ= -24.0736 XXYZ= 3.6404 YYXZ= -5.7767 ZZXY= -4.3867 N-N= 1.196467006770D+02 E-N=-6.812901913385D+02 KE= 1.908126264987D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023865896 0.002481923 0.026696726 2 6 0.047357724 0.014730514 0.018663077 3 8 -0.084436394 0.041964934 -0.050483148 4 1 -0.020329929 -0.045199705 -0.000349123 5 6 0.037759984 -0.015461549 0.010409388 6 1 -0.001603368 0.000293343 -0.013033317 7 1 0.006639329 -0.007127694 -0.004341424 8 1 0.003313592 0.009042872 -0.001850008 9 1 -0.012391162 -0.000389304 0.004174285 10 1 0.000553255 0.008099222 0.005580616 11 1 -0.000728926 -0.008434555 0.004532929 ------------------------------------------------------------------- Cartesian Forces: Max 0.084436394 RMS 0.024929055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116160696 RMS 0.023078302 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00246 0.00336 0.07113 Eigenvalues --- 0.07113 0.07165 0.07165 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.24992 0.24996 0.28199 0.28199 0.32114 Eigenvalues --- 0.32265 0.32265 0.32266 0.32266 0.32267 Eigenvalues --- 0.32267 0.39849 RFO step: Lambda=-6.17544520D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.08008231 RMS(Int)= 0.00656762 Iteration 2 RMS(Cart)= 0.00730993 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00002162 RMS(Int)= 0.00021427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91706 -0.04098 0.00000 -0.09198 -0.09198 2.82508 R2 2.10362 -0.01306 0.00000 -0.02620 -0.02620 2.07742 R3 2.10357 -0.00867 0.00000 -0.01739 -0.01739 2.08618 R4 2.10360 -0.00817 0.00000 -0.01641 -0.01641 2.08719 R5 2.83936 -0.11616 0.00000 -0.23404 -0.23404 2.60532 R6 2.91706 -0.04458 0.00000 -0.10004 -0.10004 2.81702 R7 1.98459 -0.04748 0.00000 -0.07958 -0.07958 1.90502 R8 2.10362 -0.01312 0.00000 -0.02632 -0.02632 2.07730 R9 2.10360 -0.00824 0.00000 -0.01654 -0.01654 2.08705 R10 2.10357 -0.00864 0.00000 -0.01733 -0.01733 2.08624 A1 1.92558 0.00344 0.00000 0.01626 0.01628 1.94186 A2 1.91576 -0.00503 0.00000 -0.02033 -0.02048 1.89528 A3 1.91635 -0.00285 0.00000 -0.01136 -0.01155 1.90479 A4 1.89997 0.00240 0.00000 0.01120 0.01127 1.91123 A5 1.90037 0.00277 0.00000 0.01524 0.01522 1.91559 A6 1.90555 -0.00065 0.00000 -0.01080 -0.01119 1.89436 A7 2.09267 -0.00312 0.00000 -0.00752 -0.00769 2.08498 A8 2.09756 0.01905 0.00000 0.04734 0.04717 2.14474 A9 2.09267 -0.01586 0.00000 -0.03906 -0.03922 2.05345 A10 1.91236 -0.00399 0.00000 -0.01389 -0.01389 1.89847 A11 1.92558 0.00225 0.00000 0.01203 0.01200 1.93758 A12 1.91635 -0.00940 0.00000 -0.03619 -0.03634 1.88001 A13 1.91576 -0.00004 0.00000 -0.00086 -0.00110 1.91466 A14 1.90037 0.00448 0.00000 0.01705 0.01712 1.91750 A15 1.89997 0.00261 0.00000 0.01590 0.01578 1.91575 A16 1.90555 0.00023 0.00000 -0.00754 -0.00792 1.89762 D1 0.02466 -0.00077 0.00000 -0.01385 -0.01406 0.01060 D2 3.14018 0.00184 0.00000 0.01909 0.01937 -3.12364 D3 2.11839 0.00116 0.00000 -0.00268 -0.00310 2.11529 D4 -1.04928 0.00378 0.00000 0.03026 0.03032 -1.01896 D5 -2.06995 -0.00455 0.00000 -0.03574 -0.03583 -2.10578 D6 1.04557 -0.00194 0.00000 -0.00280 -0.00241 1.04316 D7 1.04720 -0.01160 0.00000 -0.13896 -0.13955 0.90765 D8 -2.06839 -0.01474 0.00000 -0.17311 -0.17252 -2.24091 D9 -3.14018 -0.00038 0.00000 -0.01193 -0.01179 3.13122 D10 -1.04557 0.00061 0.00000 -0.00625 -0.00638 -1.05195 D11 1.04928 -0.00499 0.00000 -0.03862 -0.03845 1.01083 D12 -0.02466 0.00243 0.00000 0.02149 0.02151 -0.00315 D13 2.06995 0.00342 0.00000 0.02716 0.02692 2.09686 D14 -2.11839 -0.00218 0.00000 -0.00521 -0.00515 -2.12354 Item Value Threshold Converged? Maximum Force 0.116161 0.000450 NO RMS Force 0.023078 0.000300 NO Maximum Displacement 0.267883 0.001800 NO RMS Displacement 0.085693 0.001200 NO Predicted change in Energy=-3.371906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025629 0.016482 0.048549 2 6 0 -0.018889 0.026588 1.542818 3 8 0 1.160762 0.022761 2.256370 4 1 0 1.747867 0.768507 1.916637 5 6 0 -1.294280 0.031630 2.314533 6 1 0 -1.100352 0.028334 3.396547 7 1 0 -1.852025 0.943275 2.036016 8 1 0 -1.898388 -0.850950 2.040849 9 1 0 1.061389 -0.004248 -0.319259 10 1 0 -0.512073 -0.877096 -0.313558 11 1 0 -0.488853 0.915385 -0.335106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494966 0.000000 3 O 2.482547 1.378676 0.000000 4 H 2.649792 1.952335 1.008091 0.000000 5 C 2.622417 1.490701 2.455747 3.155308 0.000000 6 H 3.532289 2.146130 2.532326 3.293986 1.099260 7 H 2.886962 2.108066 3.157972 3.606108 1.104421 8 H 2.902333 2.133219 3.188765 3.991647 1.103991 9 H 1.099323 2.152971 2.577687 2.463256 3.533741 10 H 1.103960 2.122737 3.195725 3.576187 2.888684 11 H 1.104495 2.130123 3.199024 3.177237 2.906943 6 7 8 9 10 6 H 0.000000 7 H 1.803656 0.000000 8 H 1.802198 1.794830 0.000000 9 H 4.299000 3.864336 3.879084 0.000000 10 H 3.864034 3.260325 2.732359 1.799356 0.000000 11 H 3.884073 2.735184 3.279007 1.802561 1.792761 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216158 -0.818310 -0.005931 2 6 0 0.009104 0.038075 -0.022139 3 8 0 -0.122525 1.408810 -0.089272 4 1 0 -0.753051 1.710172 0.637272 5 6 0 1.389437 -0.523088 0.022239 6 1 0 2.141773 0.277753 -0.009657 7 1 0 1.489695 -1.094972 0.961731 8 1 0 1.539374 -1.210265 -0.828704 9 1 0 -2.129260 -0.208847 -0.063472 10 1 0 -1.176685 -1.505539 -0.868999 11 1 0 -1.225941 -1.418840 0.920988 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9092450 8.1215637 4.5354609 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.9563467450 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 5.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995167 -0.000720 0.002645 0.098156 Ang= -11.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.449991442 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010181252 0.007897238 0.012472015 2 6 0.039189951 0.000416971 0.020263776 3 8 -0.057501154 0.032809072 -0.028164356 4 1 0.000194698 -0.028287389 -0.001747596 5 6 0.018124921 -0.013606110 0.005231320 6 1 -0.000980099 0.000474078 -0.005084161 7 1 0.000234004 -0.003210693 -0.002056772 8 1 -0.001925627 0.005279849 -0.001053627 9 1 -0.004829377 -0.000532672 0.000280784 10 1 -0.000997399 0.003671407 0.000976249 11 1 -0.001691171 -0.004911751 -0.001117632 ------------------------------------------------------------------- Cartesian Forces: Max 0.057501154 RMS 0.016450306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064527400 RMS 0.012181328 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.82D-02 DEPred=-3.37D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1399D+00 Trust test= 1.13D+00 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00247 0.00295 0.06992 Eigenvalues --- 0.07030 0.07356 0.07417 0.14979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16144 Eigenvalues --- 0.24455 0.25209 0.26190 0.28205 0.30968 Eigenvalues --- 0.32265 0.32265 0.32266 0.32267 0.32267 Eigenvalues --- 0.33428 0.40300 RFO step: Lambda=-1.33425490D-02 EMin= 2.29912409D-03 Quartic linear search produced a step of 0.70117. Iteration 1 RMS(Cart)= 0.05827011 RMS(Int)= 0.07887288 Iteration 2 RMS(Cart)= 0.04626374 RMS(Int)= 0.03293166 Iteration 3 RMS(Cart)= 0.03102101 RMS(Int)= 0.00245322 Iteration 4 RMS(Cart)= 0.00244886 RMS(Int)= 0.00046140 Iteration 5 RMS(Cart)= 0.00001154 RMS(Int)= 0.00046133 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82508 -0.01257 -0.06449 0.01687 -0.04762 2.77746 R2 2.07742 -0.00463 -0.01837 0.00085 -0.01752 2.05990 R3 2.08618 -0.00281 -0.01219 0.00185 -0.01034 2.07584 R4 2.08719 -0.00282 -0.01150 0.00091 -0.01059 2.07660 R5 2.60532 -0.06453 -0.16410 -0.10429 -0.26839 2.33693 R6 2.81702 -0.01479 -0.07014 0.01223 -0.05791 2.75911 R7 1.90502 -0.02022 -0.05580 -0.01423 -0.07002 1.83499 R8 2.07730 -0.00518 -0.01846 -0.00166 -0.02012 2.05719 R9 2.08705 -0.00225 -0.01160 0.00377 -0.00783 2.07923 R10 2.08624 -0.00291 -0.01215 0.00132 -0.01083 2.07541 A1 1.94186 0.00272 0.01141 0.01001 0.02104 1.96290 A2 1.89528 -0.00193 -0.01436 0.00155 -0.01281 1.88247 A3 1.90479 0.00270 -0.00810 0.04014 0.03154 1.93633 A4 1.91123 0.00007 0.00790 -0.01478 -0.00677 1.90446 A5 1.91559 -0.00023 0.01067 -0.01016 -0.00027 1.91532 A6 1.89436 -0.00349 -0.00784 -0.02750 -0.03547 1.85889 A7 2.08498 0.00168 -0.00539 0.01812 0.01150 2.09648 A8 2.14474 0.00553 0.03308 -0.01192 0.01997 2.16471 A9 2.05345 -0.00722 -0.02750 -0.00551 -0.03413 2.01932 A10 1.89847 0.01177 -0.00974 0.12610 0.11636 2.01483 A11 1.93758 0.00092 0.00842 -0.00136 0.00680 1.94438 A12 1.88001 -0.00241 -0.02548 0.01720 -0.00832 1.87169 A13 1.91466 0.00328 -0.00077 0.03194 0.03081 1.94547 A14 1.91750 0.00111 0.01201 -0.01041 0.00166 1.91916 A15 1.91575 0.00046 0.01107 -0.00595 0.00460 1.92035 A16 1.89762 -0.00350 -0.00556 -0.03170 -0.03739 1.86023 D1 0.01060 -0.00008 -0.00986 0.05393 0.04486 0.05546 D2 -3.12364 0.00151 0.01358 -0.05792 -0.04444 3.11510 D3 2.11529 0.00044 -0.00218 0.04283 0.04101 2.15629 D4 -1.01896 0.00203 0.02126 -0.06901 -0.04829 -1.06725 D5 -2.10578 -0.00334 -0.02512 0.03347 0.00855 -2.09723 D6 1.04316 -0.00174 -0.00169 -0.07837 -0.08075 0.96241 D7 0.90765 -0.01629 -0.09785 -0.50203 -0.59960 0.30805 D8 -2.24091 -0.01775 -0.12097 -0.39603 -0.51727 -2.75818 D9 3.13122 -0.00005 -0.00827 0.04877 0.04033 -3.11164 D10 -1.05195 0.00033 -0.00448 0.04608 0.04112 -1.01083 D11 1.01083 -0.00343 -0.02696 0.03574 0.00824 1.01907 D12 -0.00315 0.00148 0.01508 -0.06126 -0.04556 -0.04871 D13 2.09686 0.00186 0.01887 -0.06395 -0.04476 2.05210 D14 -2.12354 -0.00190 -0.00361 -0.07430 -0.07765 -2.20119 Item Value Threshold Converged? Maximum Force 0.064527 0.000450 NO RMS Force 0.012181 0.000300 NO Maximum Displacement 0.499902 0.001800 NO RMS Displacement 0.125064 0.001200 NO Predicted change in Energy=-3.431535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051437 0.055440 0.096272 2 6 0 -0.025305 0.051558 1.564029 3 8 0 1.004953 0.158754 2.239591 4 1 0 1.779721 0.503970 1.766866 5 6 0 -1.276105 0.025238 2.316738 6 1 0 -1.094876 0.057528 3.389677 7 1 0 -1.861049 0.904520 2.007999 8 1 0 -1.879103 -0.857059 2.063510 9 1 0 1.078043 0.103326 -0.267040 10 1 0 -0.416316 -0.869344 -0.267947 11 1 0 -0.530614 0.886738 -0.325298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469768 0.000000 3 O 2.348123 1.236651 0.000000 4 H 2.445206 1.871882 0.971036 0.000000 5 C 2.587228 1.460056 2.286264 3.141595 0.000000 6 H 3.487199 2.115893 2.396294 3.331087 1.088616 7 H 2.834297 2.072343 2.970482 3.670666 1.100280 8 H 2.903388 2.124060 3.062785 3.915021 1.098261 9 H 1.090050 2.138427 2.508308 2.188524 3.496286 10 H 1.098487 2.087364 3.060186 3.293787 2.867074 11 H 1.098891 2.126598 3.076781 3.140272 2.877202 6 7 8 9 10 6 H 0.000000 7 H 1.792610 0.000000 8 H 1.791702 1.762546 0.000000 9 H 4.253851 3.802101 3.885680 0.000000 10 H 3.833764 3.227039 2.752379 1.783030 0.000000 11 H 3.847989 2.686010 3.250485 1.790225 1.760733 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234594 -0.719574 0.001350 2 6 0 0.010093 0.061086 -0.037941 3 8 0 -0.032095 1.297002 -0.031866 4 1 0 -0.871937 1.684272 0.264102 5 6 0 1.345436 -0.527098 0.013659 6 1 0 2.118073 0.239687 0.001134 7 1 0 1.409424 -1.109596 0.944905 8 1 0 1.504855 -1.235204 -0.810568 9 1 0 -2.123040 -0.088443 -0.022007 10 1 0 -1.242753 -1.384767 -0.872792 11 1 0 -1.263474 -1.368445 0.887743 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3077775 8.3428962 4.8991815 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.0654809457 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999814 -0.000675 0.003118 0.019004 Ang= -2.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.471876526 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004343015 -0.001151781 -0.007145539 2 6 -0.037188238 0.005138112 -0.031114599 3 8 0.040239271 0.014179078 0.044469851 4 1 0.013000125 -0.008313422 -0.007181007 5 6 -0.010303699 -0.010002487 0.003794853 6 1 0.000010405 0.000197841 0.001581424 7 1 -0.000869729 -0.000420486 -0.000076935 8 1 -0.001052518 0.001279571 -0.001026639 9 1 0.001912293 0.000023749 -0.001661555 10 1 -0.000650038 0.000193503 -0.002153207 11 1 -0.000754857 -0.001123678 0.000513353 ------------------------------------------------------------------- Cartesian Forces: Max 0.044469851 RMS 0.014331288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065232667 RMS 0.011221432 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.19D-02 DEPred=-3.43D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-01 DXNew= 8.4853D-01 2.6144D+00 Trust test= 6.38D-01 RLast= 8.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00259 0.00533 0.06706 Eigenvalues --- 0.06778 0.07349 0.07417 0.15255 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16161 Eigenvalues --- 0.24659 0.25165 0.28202 0.29845 0.32255 Eigenvalues --- 0.32265 0.32265 0.32267 0.32267 0.32876 Eigenvalues --- 0.39626 0.50153 RFO step: Lambda=-2.21742900D-02 EMin= 2.29980308D-03 Quartic linear search produced a step of -0.10166. Iteration 1 RMS(Cart)= 0.06111058 RMS(Int)= 0.06343251 Iteration 2 RMS(Cart)= 0.04371302 RMS(Int)= 0.01893649 Iteration 3 RMS(Cart)= 0.01823992 RMS(Int)= 0.00094661 Iteration 4 RMS(Cart)= 0.00083069 RMS(Int)= 0.00042871 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00042871 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77746 0.01023 0.00484 0.00225 0.00709 2.78455 R2 2.05990 0.00236 0.00178 0.00049 0.00227 2.06216 R3 2.07584 0.00083 0.00105 -0.00155 -0.00050 2.07534 R4 2.07660 -0.00065 0.00108 -0.00392 -0.00284 2.07376 R5 2.33693 0.06523 0.02729 0.12988 0.15717 2.49410 R6 2.75911 0.01283 0.00589 0.00833 0.01422 2.77332 R7 1.83499 0.01091 0.00712 0.01220 0.01932 1.85431 R8 2.05719 0.00157 0.00205 -0.00016 0.00189 2.05908 R9 2.07923 0.00015 0.00080 -0.00343 -0.00263 2.07659 R10 2.07541 -0.00021 0.00110 -0.00336 -0.00226 2.07315 A1 1.96290 0.00135 -0.00214 0.00826 0.00614 1.96904 A2 1.88247 0.00263 0.00130 0.00298 0.00421 1.88669 A3 1.93633 -0.00139 -0.00321 -0.02115 -0.02434 1.91199 A4 1.90446 -0.00123 0.00069 0.00499 0.00561 1.91007 A5 1.91532 0.00008 0.00003 0.01000 0.01012 1.92544 A6 1.85889 -0.00158 0.00361 -0.00559 -0.00206 1.85683 A7 2.09648 0.00568 -0.00117 0.00850 0.00580 2.10229 A8 2.16471 -0.00748 -0.00203 -0.00427 -0.00781 2.15689 A9 2.01932 0.00199 0.00347 0.00240 0.00435 2.02367 A10 2.01483 0.00305 -0.01183 -0.03226 -0.04409 1.97075 A11 1.94438 0.00050 -0.00069 0.00803 0.00738 1.95176 A12 1.87169 0.00055 0.00085 -0.01437 -0.01359 1.85810 A13 1.94547 0.00042 -0.00313 -0.00866 -0.01183 1.93365 A14 1.91916 -0.00033 -0.00017 0.00613 0.00598 1.92514 A15 1.92035 0.00026 -0.00047 0.01145 0.01104 1.93139 A16 1.86023 -0.00150 0.00380 -0.00360 0.00004 1.86027 D1 0.05546 -0.00196 -0.00456 -0.06121 -0.06586 -0.01040 D2 3.11510 0.00104 0.00452 0.04056 0.04505 -3.12304 D3 2.15629 -0.00091 -0.00417 -0.04792 -0.05213 2.10416 D4 -1.06725 0.00209 0.00491 0.05384 0.05878 -1.00848 D5 -2.09723 -0.00202 -0.00087 -0.06451 -0.06534 -2.16257 D6 0.96241 0.00098 0.00821 0.03726 0.04556 1.00797 D7 0.30805 -0.00958 0.06096 -0.48416 -0.42292 -0.11487 D8 -2.75818 -0.01189 0.05259 -0.57741 -0.52510 2.99990 D9 -3.11164 -0.00161 -0.00410 -0.05918 -0.06316 3.10838 D10 -1.01083 -0.00137 -0.00418 -0.05608 -0.06020 -1.07103 D11 1.01907 -0.00262 -0.00084 -0.07359 -0.07420 0.94487 D12 -0.04871 0.00145 0.00463 0.03878 0.04326 -0.00545 D13 2.05210 0.00169 0.00455 0.04188 0.04622 2.09831 D14 -2.20119 0.00044 0.00789 0.02437 0.03222 -2.16897 Item Value Threshold Converged? Maximum Force 0.065233 0.000450 NO RMS Force 0.011221 0.000300 NO Maximum Displacement 0.492267 0.001800 NO RMS Displacement 0.111079 0.001200 NO Predicted change in Energy=-1.642613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040084 0.083742 0.093709 2 6 0 -0.040040 0.151411 1.563495 3 8 0 1.054306 0.295165 2.287145 4 1 0 1.875463 0.243474 1.752452 5 6 0 -1.295329 0.032090 2.314359 6 1 0 -1.129538 0.076174 3.390385 7 1 0 -1.931627 0.868028 1.992049 8 1 0 -1.826044 -0.888589 2.041882 9 1 0 1.061661 0.174630 -0.279049 10 1 0 -0.381798 -0.878142 -0.227048 11 1 0 -0.596352 0.862686 -0.344983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473522 0.000000 3 O 2.425800 1.319821 0.000000 4 H 2.479023 1.927001 0.981258 0.000000 5 C 2.591772 1.467579 2.364473 3.227127 0.000000 6 H 3.498021 2.128426 2.456476 3.426493 1.089616 7 H 2.847182 2.067680 3.054676 3.865412 1.098886 8 H 2.867619 2.121383 3.123754 3.881558 1.097065 9 H 1.091251 2.146917 2.569034 2.189523 3.507348 10 H 1.098221 2.093519 3.124133 3.204945 2.849879 11 H 1.097386 2.111323 3.158299 3.300383 2.872380 6 7 8 9 10 6 H 0.000000 7 H 1.796030 0.000000 8 H 1.798429 1.760492 0.000000 9 H 4.275020 3.820793 3.854348 0.000000 10 H 3.815188 3.221097 2.689609 1.787347 0.000000 11 H 3.854331 2.691600 3.205657 1.796322 1.757960 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205964 -0.787175 0.001838 2 6 0 0.009752 0.045400 0.012817 3 8 0 -0.081198 1.362083 0.011693 4 1 0 -1.002266 1.681348 -0.100432 5 6 0 1.370299 -0.504309 -0.009965 6 1 0 2.124572 0.281769 -0.030368 7 1 0 1.476321 -1.110935 0.900153 8 1 0 1.500108 -1.187437 -0.858515 9 1 0 -2.123482 -0.196426 0.003744 10 1 0 -1.179325 -1.418051 -0.896703 11 1 0 -1.190868 -1.470427 0.860439 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5515867 8.3292627 4.7089762 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.5967407552 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999826 -0.003299 -0.001657 -0.018290 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.476660702 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000721513 -0.002217785 0.001351033 2 6 0.034595565 -0.002510273 0.018977283 3 8 -0.033157090 -0.008861600 -0.017433827 4 1 0.000684022 0.005071463 -0.000627706 5 6 0.001816887 0.008099093 0.001760072 6 1 -0.000171996 0.000008777 0.000788147 7 1 -0.004224944 -0.000350757 0.001576203 8 1 0.000558622 -0.000419310 -0.001855335 9 1 0.000394452 0.001105574 -0.001912644 10 1 -0.000917398 -0.000320101 -0.001785174 11 1 -0.000299635 0.000394919 -0.000838052 ------------------------------------------------------------------- Cartesian Forces: Max 0.034595565 RMS 0.009825978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037241123 RMS 0.006265771 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.78D-03 DEPred=-1.64D-02 R= 2.91D-01 Trust test= 2.91D-01 RLast= 7.21D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00280 0.01440 0.06735 Eigenvalues --- 0.06798 0.07378 0.07521 0.15269 0.15915 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16444 Eigenvalues --- 0.24686 0.25183 0.28200 0.30451 0.32254 Eigenvalues --- 0.32262 0.32265 0.32267 0.32267 0.33393 Eigenvalues --- 0.40267 0.45038 RFO step: Lambda=-7.67890271D-04 EMin= 2.30012878D-03 Quartic linear search produced a step of -0.36497. Iteration 1 RMS(Cart)= 0.04861472 RMS(Int)= 0.00439618 Iteration 2 RMS(Cart)= 0.00425702 RMS(Int)= 0.00016007 Iteration 3 RMS(Cart)= 0.00003356 RMS(Int)= 0.00015710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78455 0.00322 -0.00259 0.01780 0.01521 2.79977 R2 2.06216 0.00111 -0.00083 0.00418 0.00335 2.06552 R3 2.07534 0.00115 0.00018 0.00263 0.00281 2.07815 R4 2.07376 0.00079 0.00104 0.00015 0.00118 2.07494 R5 2.49410 -0.03724 -0.05736 0.00356 -0.05380 2.44030 R6 2.77332 0.00229 -0.00519 0.01929 0.01410 2.78742 R7 1.85431 0.00065 -0.00705 0.00998 0.00293 1.85724 R8 2.05908 0.00075 -0.00069 0.00257 0.00188 2.06096 R9 2.07659 0.00172 0.00096 0.00285 0.00381 2.08040 R10 2.07315 0.00054 0.00083 0.00015 0.00098 2.07413 A1 1.96904 0.00195 -0.00224 0.01333 0.01102 1.98007 A2 1.88669 0.00194 -0.00154 0.01466 0.01306 1.89974 A3 1.91199 -0.00028 0.00888 -0.00952 -0.00062 1.91137 A4 1.91007 -0.00089 -0.00205 0.00078 -0.00140 1.90867 A5 1.92544 -0.00154 -0.00369 -0.00731 -0.01100 1.91444 A6 1.85683 -0.00131 0.00075 -0.01302 -0.01225 1.84458 A7 2.10229 0.00334 -0.00212 0.01644 0.01470 2.11699 A8 2.15689 0.00095 0.00285 -0.00745 -0.00421 2.15268 A9 2.02367 -0.00425 -0.00159 -0.00900 -0.01020 2.01347 A10 1.97075 0.00105 0.01609 0.00709 0.02318 1.99393 A11 1.95176 0.00016 -0.00269 0.00395 0.00113 1.95289 A12 1.85810 0.00664 0.00496 0.02699 0.03192 1.89002 A13 1.93365 -0.00379 0.00432 -0.01795 -0.01359 1.92006 A14 1.92514 -0.00202 -0.00218 -0.00151 -0.00389 1.92125 A15 1.93139 0.00093 -0.00403 0.00258 -0.00150 1.92989 A16 1.86027 -0.00186 -0.00001 -0.01409 -0.01394 1.84633 D1 -0.01040 -0.00021 0.02404 -0.03800 -0.01391 -0.02431 D2 -3.12304 -0.00150 -0.01644 -0.03706 -0.05366 3.10649 D3 2.10416 0.00125 0.01903 -0.01843 0.00076 2.10492 D4 -1.00848 -0.00004 -0.02145 -0.01749 -0.03899 -1.04746 D5 -2.16257 0.00061 0.02385 -0.03090 -0.00695 -2.16952 D6 1.00797 -0.00068 -0.01663 -0.02995 -0.04670 0.96127 D7 -0.11487 0.00370 0.15435 0.02222 0.17638 0.06151 D8 2.99990 0.00498 0.19165 0.02133 0.21318 -3.07011 D9 3.10838 -0.00050 0.02305 -0.04877 -0.02596 3.08243 D10 -1.07103 0.00137 0.02197 -0.03107 -0.00913 -1.08016 D11 0.94487 0.00097 0.02708 -0.04173 -0.01491 0.92995 D12 -0.00545 -0.00185 -0.01579 -0.04825 -0.06392 -0.06938 D13 2.09831 0.00002 -0.01687 -0.03055 -0.04709 2.05122 D14 -2.16897 -0.00038 -0.01176 -0.04121 -0.05288 -2.22185 Item Value Threshold Converged? Maximum Force 0.037241 0.000450 NO RMS Force 0.006266 0.000300 NO Maximum Displacement 0.209499 0.001800 NO RMS Displacement 0.050286 0.001200 NO Predicted change in Energy=-2.004176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047788 0.059550 0.088491 2 6 0 -0.025269 0.114724 1.567233 3 8 0 1.039049 0.243820 2.287059 4 1 0 1.866300 0.354336 1.768062 5 6 0 -1.291904 0.041885 2.319608 6 1 0 -1.125156 0.040064 3.397396 7 1 0 -1.913106 0.904976 2.034708 8 1 0 -1.858799 -0.847404 2.015498 9 1 0 1.063918 0.162185 -0.300927 10 1 0 -0.378775 -0.894834 -0.252910 11 1 0 -0.593260 0.841367 -0.339823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481573 0.000000 3 O 2.418731 1.291351 0.000000 4 H 2.492960 1.917232 0.982810 0.000000 5 C 2.602492 1.475038 2.339910 3.221192 0.000000 6 H 3.510702 2.136545 2.440932 3.420863 1.090613 7 H 2.889223 2.099276 3.035792 3.828605 1.100902 8 H 2.858495 2.118600 3.108382 3.921960 1.097583 9 H 1.093024 2.163008 2.589393 2.227433 3.525843 10 H 1.099708 2.111183 3.123811 3.268809 2.886017 11 H 1.098013 2.118369 3.149922 3.275640 2.863537 6 7 8 9 10 6 H 0.000000 7 H 1.796067 0.000000 8 H 1.798742 1.753326 0.000000 9 H 4.299367 3.856112 3.863596 0.000000 10 H 3.841334 3.290392 2.708947 1.789121 0.000000 11 H 3.858991 2.717432 3.162448 1.791380 1.751557 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242083 -0.741613 0.000474 2 6 0 0.006219 0.056358 -0.006256 3 8 0 -0.022938 1.347380 -0.006732 4 1 0 -0.925968 1.730671 0.052756 5 6 0 1.352989 -0.545225 0.000492 6 1 0 2.136346 0.210662 -0.066019 7 1 0 1.466882 -1.126975 0.928167 8 1 0 1.445040 -1.269281 -0.819239 9 1 0 -2.148348 -0.131234 0.029160 10 1 0 -1.260593 -1.379804 -0.894918 11 1 0 -1.232607 -1.430198 0.855690 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7112087 8.2607181 4.7222016 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8940774883 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999826 0.001800 -0.001804 0.018469 Ang= 2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.478918804 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479871 -0.000240398 0.001505965 2 6 0.009597933 0.001680058 0.004613103 3 8 -0.009769756 0.001192773 -0.005637631 4 1 -0.000095971 -0.002126439 -0.000199524 5 6 0.000582402 -0.000845175 -0.000518006 6 1 0.000281500 0.000266783 -0.000011025 7 1 0.000053177 -0.000079215 0.000320313 8 1 -0.000141003 -0.000259840 -0.000479299 9 1 0.000140268 0.000087174 0.000088574 10 1 0.000122688 -0.000061855 0.000246734 11 1 -0.000291368 0.000386133 0.000070796 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769756 RMS 0.002775756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011478336 RMS 0.001909466 Search for a local minimum. Step number 5 out of a maximum of 50 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= -2.26D-03 DEPred=-2.00D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.4270D+00 9.4719D-01 Trust test= 1.13D+00 RLast= 3.16D-01 DXMaxT set to 9.47D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00280 0.01836 0.06638 Eigenvalues --- 0.06875 0.07338 0.07399 0.15213 0.15881 Eigenvalues --- 0.16000 0.16000 0.16009 0.16052 0.16396 Eigenvalues --- 0.24103 0.25290 0.28118 0.29746 0.32092 Eigenvalues --- 0.32260 0.32265 0.32267 0.32267 0.32378 Eigenvalues --- 0.36037 0.40647 RFO step: Lambda=-1.35629903D-03 EMin= 2.27907571D-03 Quartic linear search produced a step of -0.02700. Iteration 1 RMS(Cart)= 0.04384600 RMS(Int)= 0.00226981 Iteration 2 RMS(Cart)= 0.00231841 RMS(Int)= 0.00046287 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00046287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79977 -0.00194 -0.00041 -0.00289 -0.00330 2.79647 R2 2.06552 0.00011 -0.00009 0.00087 0.00077 2.06629 R3 2.07815 -0.00007 -0.00008 0.00053 0.00045 2.07860 R4 2.07494 0.00042 -0.00003 0.00161 0.00157 2.07652 R5 2.44030 -0.01148 0.00145 -0.07047 -0.06902 2.37128 R6 2.78742 -0.00097 -0.00038 -0.00067 -0.00105 2.78636 R7 1.85724 -0.00021 -0.00008 -0.00306 -0.00313 1.85411 R8 2.06096 0.00003 -0.00005 0.00015 0.00009 2.06105 R9 2.08040 -0.00017 -0.00010 0.00076 0.00066 2.08107 R10 2.07413 0.00042 -0.00003 0.00146 0.00144 2.07557 A1 1.98007 -0.00010 -0.00030 0.00161 0.00131 1.98138 A2 1.89974 -0.00024 -0.00035 0.00414 0.00378 1.90353 A3 1.91137 -0.00028 0.00002 -0.00018 -0.00017 1.91121 A4 1.90867 0.00017 0.00004 -0.00023 -0.00020 1.90848 A5 1.91444 0.00019 0.00030 -0.00529 -0.00500 1.90944 A6 1.84458 0.00029 0.00033 -0.00009 0.00024 1.84482 A7 2.11699 0.00073 -0.00040 0.00785 0.00578 2.12277 A8 2.15268 -0.00053 0.00011 -0.00224 -0.00376 2.14892 A9 2.01347 -0.00020 0.00028 -0.00467 -0.00602 2.00745 A10 1.99393 -0.00064 -0.00063 0.00730 0.00668 2.00060 A11 1.95289 -0.00041 -0.00003 -0.00373 -0.00377 1.94912 A12 1.89002 0.00034 -0.00086 0.01539 0.01453 1.90455 A13 1.92006 -0.00029 0.00037 -0.00546 -0.00510 1.91496 A14 1.92125 -0.00011 0.00010 -0.00365 -0.00354 1.91772 A15 1.92989 0.00046 0.00004 0.00035 0.00037 1.93027 A16 1.84633 0.00003 0.00038 -0.00253 -0.00215 1.84418 D1 -0.02431 -0.00023 0.00038 -0.07900 -0.07876 -0.10307 D2 3.10649 0.00010 0.00145 0.03187 0.03346 3.13995 D3 2.10492 -0.00026 -0.00002 -0.07521 -0.07536 2.02956 D4 -1.04746 0.00007 0.00105 0.03566 0.03685 -1.01061 D5 -2.16952 -0.00020 0.00019 -0.07313 -0.07308 -2.24260 D6 0.96127 0.00014 0.00126 0.03774 0.03914 1.00042 D7 0.06151 -0.00162 -0.00476 -0.05826 -0.06293 -0.00142 D8 -3.07011 -0.00193 -0.00576 -0.16077 -0.16662 3.04646 D9 3.08243 -0.00015 0.00070 -0.08475 -0.08382 2.99861 D10 -1.08016 -0.00032 0.00025 -0.08130 -0.08083 -1.16099 D11 0.92995 -0.00025 0.00040 -0.07866 -0.07805 0.85190 D12 -0.06938 0.00018 0.00173 0.02016 0.02168 -0.04770 D13 2.05122 0.00000 0.00127 0.02361 0.02466 2.07588 D14 -2.22185 0.00007 0.00143 0.02625 0.02744 -2.19441 Item Value Threshold Converged? Maximum Force 0.011478 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.159541 0.001800 NO RMS Displacement 0.044157 0.001200 NO Predicted change in Energy=-7.356488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051876 0.067267 0.091780 2 6 0 -0.024001 0.176015 1.565653 3 8 0 1.008372 0.273624 2.272246 4 1 0 1.850380 0.269911 1.768592 5 6 0 -1.285806 0.054037 2.318689 6 1 0 -1.111129 0.020421 3.394748 7 1 0 -1.937290 0.906833 2.071576 8 1 0 -1.830044 -0.840646 1.987467 9 1 0 1.064909 0.183927 -0.302875 10 1 0 -0.349556 -0.908967 -0.217576 11 1 0 -0.606925 0.818247 -0.365903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479826 0.000000 3 O 2.389957 1.254828 0.000000 4 H 2.467261 1.887672 0.981151 0.000000 5 C 2.597824 1.474481 2.305131 3.191375 0.000000 6 H 3.502053 2.133458 2.411723 3.387797 1.090663 7 H 2.929376 2.109675 3.019627 3.852780 1.101253 8 H 2.821269 2.115022 3.062564 3.850553 1.098344 9 H 1.093434 2.162680 2.577302 2.217055 3.523539 10 H 1.099947 2.112601 3.072736 3.189724 2.869945 11 H 1.098846 2.117350 3.140959 3.300771 2.872617 6 7 8 9 10 6 H 0.000000 7 H 1.794172 0.000000 8 H 1.799643 1.752786 0.000000 9 H 4.293517 3.895357 3.830948 0.000000 10 H 3.806920 3.325395 2.656827 1.789526 0.000000 11 H 3.877272 2.778312 3.128305 1.789235 1.752572 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251887 -0.714736 -0.002836 2 6 0 0.004347 0.066489 0.035228 3 8 0 0.000455 1.320829 0.000444 4 1 0 -0.891658 1.725543 -0.054326 5 6 0 1.340977 -0.554413 -0.009434 6 1 0 2.128769 0.192414 -0.115174 7 1 0 1.498889 -1.137426 0.911389 8 1 0 1.384694 -1.281215 -0.831753 9 1 0 -2.152229 -0.095795 0.040671 10 1 0 -1.270353 -1.320871 -0.920520 11 1 0 -1.262375 -1.433320 0.828422 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0144714 8.2804500 4.8007684 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.9315110359 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 -0.001599 -0.001556 0.007294 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.477732616 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002131591 0.003658735 -0.002365511 2 6 -0.023234210 -0.015317800 -0.014740073 3 8 0.026681117 0.003233714 0.017309541 4 1 0.002145398 0.002766752 -0.000366952 5 6 -0.004892971 0.005566914 -0.000970635 6 1 0.000235136 0.000384906 -0.000062320 7 1 -0.000125651 -0.000605752 0.000529717 8 1 0.000729031 0.000120514 -0.000466043 9 1 0.000280217 0.000263922 0.000365710 10 1 0.000160228 0.000225121 0.000938890 11 1 0.000153294 -0.000297026 -0.000172324 ------------------------------------------------------------------- Cartesian Forces: Max 0.026681117 RMS 0.007993367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033723193 RMS 0.005517827 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 1.19D-03 DEPred=-7.36D-04 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.82D-01 DXMaxT set to 4.74D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00406 0.02948 0.06619 Eigenvalues --- 0.06924 0.07295 0.07338 0.15406 0.15666 Eigenvalues --- 0.15965 0.16000 0.16002 0.16082 0.16325 Eigenvalues --- 0.23990 0.25086 0.28110 0.30507 0.32246 Eigenvalues --- 0.32259 0.32262 0.32267 0.32276 0.33211 Eigenvalues --- 0.39630 0.62029 RFO step: Lambda=-3.98764024D-04 EMin= 2.25923994D-03 Quartic linear search produced a step of -0.72212. Iteration 1 RMS(Cart)= 0.04378945 RMS(Int)= 0.00210062 Iteration 2 RMS(Cart)= 0.00263361 RMS(Int)= 0.00121241 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00121241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79647 0.00087 0.00238 -0.00712 -0.00473 2.79173 R2 2.06629 0.00016 -0.00056 0.00030 -0.00026 2.06603 R3 2.07860 -0.00052 -0.00033 -0.00080 -0.00113 2.07747 R4 2.07652 -0.00022 -0.00114 0.00087 -0.00027 2.07625 R5 2.37128 0.03372 0.04984 -0.01037 0.03947 2.41075 R6 2.78636 0.00252 0.00076 -0.00197 -0.00121 2.78516 R7 1.85411 0.00202 0.00226 0.00053 0.00279 1.85690 R8 2.06105 -0.00004 -0.00007 -0.00009 -0.00016 2.06090 R9 2.08107 -0.00051 -0.00048 -0.00112 -0.00160 2.07947 R10 2.07557 -0.00032 -0.00104 0.00070 -0.00034 2.07523 A1 1.98138 -0.00057 -0.00095 -0.00138 -0.00233 1.97905 A2 1.90353 -0.00117 -0.00273 -0.00193 -0.00467 1.89886 A3 1.91121 0.00077 0.00012 -0.00352 -0.00340 1.90781 A4 1.90848 0.00070 0.00014 0.00272 0.00286 1.91134 A5 1.90944 0.00005 0.00361 0.00043 0.00404 1.91348 A6 1.84482 0.00028 -0.00017 0.00408 0.00390 1.84872 A7 2.12277 -0.00035 -0.00417 0.00614 -0.00245 2.12031 A8 2.14892 -0.00287 0.00271 -0.00091 -0.00260 2.14633 A9 2.00745 0.00345 0.00435 0.00482 0.00473 2.01218 A10 2.00060 0.00190 -0.00482 -0.00799 -0.01281 1.98780 A11 1.94912 -0.00035 0.00272 -0.00333 -0.00060 1.94852 A12 1.90455 0.00118 -0.01049 0.00690 -0.00360 1.90095 A13 1.91496 -0.00126 0.00368 -0.00807 -0.00439 1.91057 A14 1.91772 -0.00032 0.00255 -0.00143 0.00112 1.91884 A15 1.93027 0.00070 -0.00027 0.00418 0.00393 1.93419 A16 1.84418 0.00008 0.00155 0.00210 0.00363 1.84782 D1 -0.10307 0.00159 0.05687 0.01914 0.07585 -0.02721 D2 3.13995 -0.00145 -0.02416 -0.10664 -0.13064 3.00930 D3 2.02956 0.00124 0.05442 0.02028 0.07455 2.10411 D4 -1.01061 -0.00180 -0.02661 -0.10549 -0.13195 -1.14256 D5 -2.24260 0.00134 0.05277 0.02215 0.07477 -2.16783 D6 1.00042 -0.00169 -0.02826 -0.10362 -0.13173 0.86869 D7 -0.00142 0.00103 0.04544 -0.16131 -0.11607 -0.11750 D8 3.04646 0.00351 0.12032 -0.04542 0.07511 3.12156 D9 2.99861 0.00129 0.06053 0.02899 0.08948 3.08808 D10 -1.16099 0.00147 0.05837 0.02972 0.08805 -1.07294 D11 0.85190 0.00153 0.05636 0.03164 0.08798 0.93988 D12 -0.04770 -0.00139 -0.01565 -0.08927 -0.10489 -0.15259 D13 2.07588 -0.00121 -0.01781 -0.08853 -0.10631 1.96957 D14 -2.19441 -0.00115 -0.01982 -0.08662 -0.10639 -2.30080 Item Value Threshold Converged? Maximum Force 0.033723 0.000450 NO RMS Force 0.005518 0.000300 NO Maximum Displacement 0.154690 0.001800 NO RMS Displacement 0.043666 0.001200 NO Predicted change in Energy=-4.961007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048691 0.056164 0.094172 2 6 0 -0.019044 0.094157 1.569450 3 8 0 1.024024 0.281152 2.279722 4 1 0 1.860498 0.288687 1.764150 5 6 0 -1.289357 0.050846 2.315532 6 1 0 -1.122565 0.035232 3.393168 7 1 0 -1.893833 0.928731 2.041997 8 1 0 -1.870743 -0.824939 1.997795 9 1 0 1.054271 0.228577 -0.298743 10 1 0 -0.318427 -0.920458 -0.252244 11 1 0 -0.642729 0.802520 -0.320603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477321 0.000000 3 O 2.403856 1.275713 0.000000 4 H 2.474982 1.899586 0.982629 0.000000 5 C 2.593230 1.473841 2.325093 3.206583 0.000000 6 H 3.500808 2.132411 2.430656 3.408314 1.090579 7 H 2.885966 2.105860 2.998294 3.818620 1.100407 8 H 2.843299 2.111162 3.111687 3.900885 1.098165 9 H 1.093298 2.158755 2.579178 2.215658 3.515482 10 H 1.099350 2.106572 3.107554 3.205556 2.911977 11 H 1.098703 2.112596 3.132344 3.297933 2.816442 6 7 8 9 10 6 H 0.000000 7 H 1.794117 0.000000 8 H 1.801868 1.754379 0.000000 9 H 4.290246 3.828917 3.865190 0.000000 10 H 3.853442 3.341399 2.735230 1.790739 0.000000 11 H 3.822443 2.676391 3.087330 1.791563 1.754565 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237830 -0.736924 0.006607 2 6 0 0.004383 0.061667 -0.033884 3 8 0 -0.021165 1.336291 0.012229 4 1 0 -0.925630 1.718015 -0.030052 5 6 0 1.348118 -0.542802 0.000772 6 1 0 2.130756 0.210959 -0.092422 7 1 0 1.467547 -1.092911 0.946294 8 1 0 1.432368 -1.293587 -0.796215 9 1 0 -2.141408 -0.129351 0.105104 10 1 0 -1.300100 -1.341777 -0.909278 11 1 0 -1.182244 -1.453326 0.837767 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8348786 8.3119977 4.7700035 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.4590579593 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000097 -0.002228 0.000158 Ang= -0.26 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 0.001566 -0.000665 -0.007180 Ang= 0.85 deg. Keep R1 ints in memory in canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.478527245 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130069 -0.004948023 -0.001047662 2 6 -0.006143353 0.013370928 -0.002328345 3 8 0.006462296 -0.006158640 0.003037748 4 1 0.000711250 0.002471610 0.000500572 5 6 -0.000998555 -0.004312484 0.000096643 6 1 -0.000223353 -0.000039290 0.000141713 7 1 0.000609289 0.000140736 -0.000274218 8 1 -0.000664650 0.000221372 0.000513425 9 1 0.000114742 -0.000393776 -0.000093011 10 1 0.000012399 -0.000052504 -0.001210958 11 1 -0.000010135 -0.000299929 0.000664093 ------------------------------------------------------------------- Cartesian Forces: Max 0.013370928 RMS 0.003332111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007294862 RMS 0.001615161 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 7 5 DE= 3.92D-04 DEPred=-4.96D-04 R=-7.89D-01 Trust test=-7.89D-01 RLast= 2.98D-01 DXMaxT set to 2.37D-01 ITU= -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66024. Iteration 1 RMS(Cart)= 0.02921686 RMS(Int)= 0.00106381 Iteration 2 RMS(Cart)= 0.00117561 RMS(Int)= 0.00007326 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00007323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79173 0.00184 0.00531 0.00000 0.00531 2.79704 R2 2.06603 0.00008 -0.00034 0.00000 -0.00034 2.06569 R3 2.07747 0.00042 0.00045 0.00000 0.00045 2.07792 R4 2.07625 -0.00045 -0.00086 0.00000 -0.00086 2.07539 R5 2.41075 0.00729 0.01951 0.00000 0.01951 2.43026 R6 2.78516 0.00146 0.00149 0.00000 0.00149 2.78665 R7 1.85690 0.00036 0.00023 0.00000 0.00023 1.85713 R8 2.06090 0.00011 0.00004 0.00000 0.00004 2.06094 R9 2.07947 -0.00015 0.00062 0.00000 0.00062 2.08009 R10 2.07523 0.00003 -0.00073 0.00000 -0.00073 2.07450 A1 1.97905 -0.00000 0.00067 0.00000 0.00067 1.97972 A2 1.89886 0.00175 0.00058 0.00000 0.00058 1.89944 A3 1.90781 -0.00104 0.00235 0.00000 0.00236 1.91016 A4 1.91134 -0.00078 -0.00176 0.00000 -0.00176 1.90958 A5 1.91348 0.00043 0.00063 0.00000 0.00063 1.91411 A6 1.84872 -0.00037 -0.00273 0.00000 -0.00273 1.84599 A7 2.12031 0.00028 -0.00219 0.00000 -0.00193 2.11838 A8 2.14633 -0.00069 0.00420 0.00000 0.00446 2.15078 A9 2.01218 0.00063 0.00085 0.00000 0.00111 2.01329 A10 1.98780 0.00219 0.00405 0.00000 0.00405 1.99184 A11 1.94852 0.00029 0.00288 0.00000 0.00289 1.95141 A12 1.90095 -0.00130 -0.00721 0.00000 -0.00722 1.89373 A13 1.91057 0.00145 0.00626 0.00000 0.00626 1.91684 A14 1.91884 0.00017 0.00159 0.00000 0.00159 1.92043 A15 1.93419 -0.00057 -0.00284 0.00000 -0.00283 1.93136 A16 1.84782 -0.00007 -0.00098 0.00000 -0.00099 1.84683 D1 -0.02721 -0.00139 0.00192 0.00000 0.00191 -0.02530 D2 3.00930 0.00122 0.06416 0.00000 0.06417 3.07348 D3 2.10411 -0.00112 0.00054 0.00000 0.00053 2.10464 D4 -1.14256 0.00148 0.06279 0.00000 0.06279 -1.07977 D5 -2.16783 -0.00118 -0.00112 0.00000 -0.00112 -2.16896 D6 0.86869 0.00143 0.06113 0.00000 0.06114 0.92982 D7 -0.11750 0.00313 0.11818 0.00000 0.11822 0.00073 D8 3.12156 0.00079 0.06042 0.00000 0.06039 -3.10124 D9 3.08808 -0.00096 -0.00374 0.00000 -0.00372 3.08437 D10 -1.07294 -0.00144 -0.00477 0.00000 -0.00475 -1.07769 D11 0.93988 -0.00146 -0.00655 0.00000 -0.00653 0.93335 D12 -0.15259 0.00148 0.05494 0.00000 0.05492 -0.09767 D13 1.96957 0.00100 0.05391 0.00000 0.05389 2.02345 D14 -2.30080 0.00098 0.05212 0.00000 0.05211 -2.24869 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.082758 0.001800 NO RMS Displacement 0.029146 0.001200 NO Predicted change in Energy=-1.483090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048427 0.058396 0.090597 2 6 0 -0.023317 0.107695 1.568163 3 8 0 1.033809 0.256665 2.285231 4 1 0 1.864404 0.332205 1.765423 5 6 0 -1.291395 0.044855 2.318208 6 1 0 -1.124731 0.038339 3.395980 7 1 0 -1.906911 0.913029 2.037089 8 1 0 -1.863212 -0.839887 2.009373 9 1 0 1.061590 0.184783 -0.299827 10 1 0 -0.358029 -0.903963 -0.252549 11 1 0 -0.609850 0.828551 -0.333291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480129 0.000000 3 O 2.413858 1.286038 0.000000 4 H 2.485516 1.911231 0.982748 0.000000 5 C 2.599531 1.474632 2.335064 3.216707 0.000000 6 H 3.507458 2.135144 2.437360 3.417601 1.090601 7 H 2.888352 2.101518 3.023280 3.825437 1.100734 8 H 2.853590 2.116079 3.109864 3.915154 1.097781 9 H 1.093117 2.161563 2.586207 2.220699 3.522816 10 H 1.099586 2.109616 3.118430 3.246465 2.894861 11 H 1.098248 2.116408 3.144094 3.282209 2.847654 6 7 8 9 10 6 H 0.000000 7 H 1.795404 0.000000 8 H 1.799810 1.753680 0.000000 9 H 4.296561 3.847534 3.864818 0.000000 10 H 3.845456 3.308011 2.717714 1.789671 0.000000 11 H 3.846687 2.703369 3.137304 1.791443 1.752580 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240471 -0.740386 0.002559 2 6 0 0.005652 0.058128 -0.015684 3 8 0 -0.022674 1.343762 -0.000301 4 1 0 -0.927989 1.725309 0.024646 5 6 0 1.351633 -0.544041 0.000606 6 1 0 2.134451 0.211530 -0.075025 7 1 0 1.467610 -1.114973 0.934524 8 1 0 1.441342 -1.277303 -0.811429 9 1 0 -2.146464 -0.131006 0.054868 10 1 0 -1.273430 -1.367427 -0.900117 11 1 0 -1.215010 -1.438426 0.850049 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7529968 8.2773115 4.7376820 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.0825056085 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000021 -0.000748 -0.000119 Ang= -0.09 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000078 0.001479 -0.000277 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479054450 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300021 -0.001816665 0.000710406 2 6 0.004559757 0.005790363 0.002413953 3 8 -0.004514678 -0.001423637 -0.003034454 4 1 0.000108816 -0.000613453 0.000157498 5 6 0.000072942 -0.002018448 -0.000313714 6 1 0.000113862 0.000160773 0.000041609 7 1 0.000247462 -0.000004837 0.000120242 8 1 -0.000310192 -0.000093393 -0.000139993 9 1 0.000125680 -0.000076205 0.000001584 10 1 0.000097289 -0.000061475 -0.000236792 11 1 -0.000200917 0.000156977 0.000279662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790363 RMS 0.001747072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461759 RMS 0.000956462 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 7 5 8 ITU= 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00231 0.02375 0.02938 0.06673 Eigenvalues --- 0.06955 0.07358 0.07424 0.15302 0.15496 Eigenvalues --- 0.15992 0.16000 0.16086 0.16404 0.16756 Eigenvalues --- 0.23653 0.25144 0.28033 0.30929 0.32222 Eigenvalues --- 0.32260 0.32267 0.32277 0.32290 0.33576 Eigenvalues --- 0.39629 0.63842 RFO step: Lambda=-2.22547804D-04 EMin= 2.11250184D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.01740788 RMS(Int)= 0.00020347 Iteration 2 RMS(Cart)= 0.00023773 RMS(Int)= 0.00005845 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79704 -0.00071 -0.00000 -0.00256 -0.00256 2.79448 R2 2.06569 0.00011 0.00000 0.00050 0.00050 2.06619 R3 2.07792 0.00009 -0.00000 -0.00008 -0.00008 2.07784 R4 2.07539 0.00012 0.00000 0.00058 0.00058 2.07597 R5 2.43026 -0.00546 -0.00000 -0.00902 -0.00902 2.42124 R6 2.78665 -0.00017 -0.00000 0.00063 0.00063 2.78728 R7 1.85713 -0.00004 -0.00000 0.00027 0.00027 1.85740 R8 2.06094 0.00006 -0.00000 0.00012 0.00012 2.06106 R9 2.08009 -0.00017 -0.00000 -0.00055 -0.00055 2.07953 R10 2.07450 0.00028 0.00000 0.00077 0.00077 2.07528 A1 1.97972 -0.00003 -0.00000 -0.00046 -0.00046 1.97926 A2 1.89944 0.00041 -0.00000 0.00059 0.00059 1.90003 A3 1.91016 -0.00055 -0.00000 -0.00142 -0.00142 1.90874 A4 1.90958 -0.00016 0.00000 0.00028 0.00028 1.90986 A5 1.91411 0.00026 -0.00000 0.00022 0.00022 1.91434 A6 1.84599 0.00008 0.00000 0.00088 0.00088 1.84687 A7 2.11838 0.00058 0.00000 0.00330 0.00310 2.12148 A8 2.15078 -0.00061 -0.00000 -0.00403 -0.00423 2.14655 A9 2.01329 0.00007 -0.00000 0.00206 0.00185 2.01515 A10 1.99184 0.00025 -0.00000 0.00408 0.00408 1.99593 A11 1.95141 -0.00018 -0.00000 -0.00216 -0.00216 1.94925 A12 1.89373 -0.00022 0.00000 0.00372 0.00372 1.89745 A13 1.91684 0.00030 -0.00000 -0.00160 -0.00160 1.91523 A14 1.92043 -0.00001 -0.00000 -0.00199 -0.00199 1.91845 A15 1.93136 0.00012 0.00000 0.00251 0.00251 1.93387 A16 1.84683 0.00000 0.00000 -0.00036 -0.00036 1.84647 D1 -0.02530 -0.00062 -0.00000 -0.04213 -0.04213 -0.06743 D2 3.07348 0.00047 -0.00000 -0.00268 -0.00269 3.07079 D3 2.10464 -0.00054 -0.00000 -0.04165 -0.04165 2.06299 D4 -1.07977 0.00054 -0.00000 -0.00220 -0.00220 -1.08197 D5 -2.16896 -0.00052 0.00000 -0.04105 -0.04104 -2.21000 D6 0.92982 0.00056 -0.00000 -0.00160 -0.00160 0.92822 D7 0.00073 -0.00004 -0.00001 0.00485 0.00491 0.00564 D8 -3.10124 -0.00102 -0.00000 -0.03151 -0.03158 -3.13282 D9 3.08437 -0.00042 0.00000 -0.03646 -0.03644 3.04793 D10 -1.07769 -0.00070 0.00000 -0.03781 -0.03779 -1.11548 D11 0.93335 -0.00066 0.00000 -0.03704 -0.03702 0.89634 D12 -0.09767 0.00062 -0.00000 0.00085 0.00083 -0.09685 D13 2.02345 0.00034 -0.00000 -0.00050 -0.00053 2.02293 D14 -2.24869 0.00038 -0.00000 0.00027 0.00025 -2.24844 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.038901 0.001800 NO RMS Displacement 0.017419 0.001200 NO Predicted change in Energy=-1.125212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047563 0.058127 0.092096 2 6 0 -0.022252 0.125650 1.567679 3 8 0 1.032117 0.258807 2.283372 4 1 0 1.867300 0.315120 1.768226 5 6 0 -1.291108 0.050279 2.315906 6 1 0 -1.122734 0.023788 3.393168 7 1 0 -1.907764 0.923323 2.054185 8 1 0 -1.862869 -0.828416 1.988787 9 1 0 1.057667 0.199563 -0.301821 10 1 0 -0.340584 -0.916252 -0.237951 11 1 0 -0.626550 0.810680 -0.339250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478775 0.000000 3 O 2.410666 1.281265 0.000000 4 H 2.487348 1.909587 0.982892 0.000000 5 C 2.595656 1.474965 2.332792 3.216463 0.000000 6 H 3.502549 2.133975 2.435214 3.415496 1.090663 7 H 2.902009 2.104312 3.022749 3.834421 1.100440 8 H 2.834280 2.115525 3.106409 3.907746 1.098190 9 H 1.093383 2.160258 2.585997 2.225748 3.520160 10 H 1.099546 2.108837 3.101957 3.227348 2.891343 11 H 1.098556 2.114432 3.151807 3.302472 2.840722 6 7 8 9 10 6 H 0.000000 7 H 1.793965 0.000000 8 H 1.801760 1.753534 0.000000 9 H 4.293948 3.855953 3.851383 0.000000 10 H 3.831510 3.330762 2.698783 1.790035 0.000000 11 H 3.846602 2.717118 3.104010 1.792052 1.753377 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236670 -0.742945 0.001278 2 6 0 0.004639 0.060747 -0.001856 3 8 0 -0.025974 1.341646 -0.000785 4 1 0 -0.930770 1.725514 0.007290 5 6 0 1.351140 -0.541298 -0.002210 6 1 0 2.130779 0.215172 -0.099485 7 1 0 1.487525 -1.101897 0.934858 8 1 0 1.425226 -1.283617 -0.808121 9 1 0 -2.145126 -0.138646 0.072095 10 1 0 -1.270624 -1.348195 -0.916067 11 1 0 -1.203872 -1.460529 0.832434 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7672224 8.3000700 4.7482874 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2172087906 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000607 -0.000960 -0.001170 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479174565 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119966 0.000413776 -0.000286454 2 6 0.000462095 0.000350514 0.000396608 3 8 -0.000312203 -0.000236760 -0.000138668 4 1 -0.000111997 0.000064494 0.000015566 5 6 -0.000055502 -0.000553533 -0.000062920 6 1 -0.000096533 0.000102210 0.000068772 7 1 0.000122044 0.000170728 0.000049099 8 1 0.000041220 0.000138985 0.000023168 9 1 -0.000027768 -0.000089574 -0.000068352 10 1 0.000056979 -0.000171458 0.000016798 11 1 0.000041631 -0.000189381 -0.000013618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553533 RMS 0.000208978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435786 RMS 0.000133737 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 5 8 9 DE= -1.20D-04 DEPred=-1.13D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.9825D-01 3.0784D-01 Trust test= 1.07D+00 RLast= 1.03D-01 DXMaxT set to 3.08D-01 ITU= 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00182 0.00231 0.02319 0.03143 0.06739 Eigenvalues --- 0.06912 0.07363 0.07420 0.15470 0.15625 Eigenvalues --- 0.15993 0.16002 0.16160 0.16538 0.16783 Eigenvalues --- 0.23248 0.25260 0.28162 0.31040 0.32229 Eigenvalues --- 0.32260 0.32266 0.32280 0.32400 0.33668 Eigenvalues --- 0.39703 0.63782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.65269402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58105 -0.58105 Iteration 1 RMS(Cart)= 0.01737388 RMS(Int)= 0.00019312 Iteration 2 RMS(Cart)= 0.00019474 RMS(Int)= 0.00003468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79448 0.00035 -0.00149 0.00238 0.00089 2.79537 R2 2.06619 -0.00001 0.00029 -0.00025 0.00004 2.06623 R3 2.07784 0.00013 -0.00004 0.00041 0.00037 2.07821 R4 2.07597 -0.00015 0.00034 -0.00076 -0.00042 2.07555 R5 2.42124 -0.00044 -0.00524 0.00341 -0.00183 2.41941 R6 2.78728 0.00004 0.00037 -0.00007 0.00030 2.78758 R7 1.85740 -0.00010 0.00016 -0.00033 -0.00018 1.85722 R8 2.06106 0.00005 0.00007 0.00011 0.00018 2.06123 R9 2.07953 0.00006 -0.00032 0.00040 0.00008 2.07961 R10 2.07528 -0.00014 0.00045 -0.00083 -0.00038 2.07490 A1 1.97926 0.00011 -0.00026 0.00101 0.00075 1.98001 A2 1.90003 -0.00015 0.00034 -0.00211 -0.00177 1.89826 A3 1.90874 0.00015 -0.00082 0.00225 0.00142 1.91017 A4 1.90986 -0.00008 0.00017 -0.00141 -0.00125 1.90862 A5 1.91434 -0.00003 0.00013 0.00061 0.00074 1.91507 A6 1.84687 -0.00001 0.00051 -0.00048 0.00003 1.84690 A7 2.12148 0.00018 0.00180 -0.00036 0.00132 2.12280 A8 2.14655 -0.00011 -0.00246 0.00127 -0.00131 2.14524 A9 2.01515 -0.00008 0.00108 -0.00096 0.00000 2.01515 A10 1.99593 -0.00007 0.00237 -0.00229 0.00008 1.99601 A11 1.94925 0.00016 -0.00125 0.00193 0.00068 1.94993 A12 1.89745 -0.00024 0.00216 -0.00345 -0.00128 1.89617 A13 1.91523 0.00007 -0.00093 0.00142 0.00049 1.91572 A14 1.91845 -0.00009 -0.00115 -0.00072 -0.00187 1.91658 A15 1.93387 -0.00001 0.00146 -0.00015 0.00131 1.93518 A16 1.84647 0.00009 -0.00021 0.00082 0.00061 1.84708 D1 -0.06743 0.00003 -0.02448 -0.00219 -0.02666 -0.09410 D2 3.07079 0.00008 -0.00156 -0.02126 -0.02282 3.04796 D3 2.06299 -0.00011 -0.02420 -0.00484 -0.02904 2.03395 D4 -1.08197 -0.00006 -0.00128 -0.02392 -0.02520 -1.10717 D5 -2.21000 -0.00013 -0.02385 -0.00535 -0.02920 -2.23920 D6 0.92822 -0.00007 -0.00093 -0.02442 -0.02536 0.90286 D7 0.00564 0.00009 0.00285 0.00127 0.00417 0.00981 D8 -3.13282 0.00004 -0.01835 0.01899 0.00060 -3.13222 D9 3.04793 0.00005 -0.02117 0.00099 -0.02017 3.02776 D10 -1.11548 -0.00012 -0.02196 -0.00099 -0.02294 -1.13842 D11 0.89634 -0.00011 -0.02151 -0.00117 -0.02266 0.87367 D12 -0.09685 0.00010 0.00048 -0.01702 -0.01655 -0.11339 D13 2.02293 -0.00007 -0.00031 -0.01900 -0.01932 2.00361 D14 -2.24844 -0.00006 0.00014 -0.01917 -0.01904 -2.26748 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.043626 0.001800 NO RMS Displacement 0.017374 0.001200 NO Predicted change in Energy=-8.319613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047455 0.056150 0.092034 2 6 0 -0.021569 0.126914 1.567975 3 8 0 1.031875 0.256799 2.283898 4 1 0 1.867403 0.312298 1.769404 5 6 0 -1.291178 0.053621 2.315443 6 1 0 -1.123647 0.008809 3.392324 7 1 0 -1.896320 0.939031 2.068637 8 1 0 -1.873748 -0.812064 1.973712 9 1 0 1.053279 0.218667 -0.304745 10 1 0 -0.317497 -0.929265 -0.232307 11 1 0 -0.645265 0.789710 -0.341979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479247 0.000000 3 O 2.411143 1.280297 0.000000 4 H 2.488251 1.908706 0.982799 0.000000 5 C 2.595282 1.475123 2.332135 3.215853 0.000000 6 H 3.502233 2.134660 2.436469 3.416484 1.090756 7 H 2.909415 2.103541 3.014317 3.827264 1.100482 8 H 2.825867 2.115861 3.111483 3.911795 1.097988 9 H 1.093402 2.161203 2.589013 2.230170 3.519816 10 H 1.099742 2.108104 3.091738 3.212805 2.899164 11 H 1.098335 2.115708 3.161017 3.316529 2.832123 6 7 8 9 10 6 H 0.000000 7 H 1.792899 0.000000 8 H 1.802483 1.753811 0.000000 9 H 4.295506 3.853830 3.849839 0.000000 10 H 3.829858 3.358207 2.702253 1.789420 0.000000 11 H 3.844955 2.720019 3.072014 1.792353 1.753379 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238129 -0.740927 0.001625 2 6 0 0.004541 0.061530 -0.000587 3 8 0 -0.022829 1.341535 -0.001268 4 1 0 -0.926517 1.727725 0.008574 5 6 0 1.349665 -0.543965 -0.002732 6 1 0 2.130839 0.208322 -0.119263 7 1 0 1.492676 -1.086634 0.943904 8 1 0 1.414572 -1.301431 -0.794951 9 1 0 -2.145234 -0.137912 0.096822 10 1 0 -1.284229 -1.324164 -0.929579 11 1 0 -1.195941 -1.478015 0.814804 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7675320 8.3016502 4.7489061 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2292450719 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000218 -0.000801 0.001004 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479190414 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147042 0.000714689 -0.000124251 2 6 -0.000577715 -0.000109282 -0.000215557 3 8 0.000561269 -0.000031499 0.000289378 4 1 0.000012111 0.000082774 -0.000006782 5 6 -0.000018735 -0.000617953 -0.000110183 6 1 -0.000038851 0.000101837 0.000019038 7 1 0.000077334 0.000249425 0.000006451 8 1 -0.000017656 0.000175286 0.000051967 9 1 0.000020270 -0.000096707 0.000015226 10 1 0.000057446 -0.000243161 0.000085817 11 1 0.000071569 -0.000225407 -0.000011104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714689 RMS 0.000245642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634953 RMS 0.000152065 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 5 8 9 10 DE= -1.58D-05 DEPred=-8.32D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 5.1773D-01 2.4562D-01 Trust test= 1.91D+00 RLast= 8.19D-02 DXMaxT set to 3.08D-01 ITU= 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00007 0.00234 0.02401 0.03239 0.06163 Eigenvalues --- 0.06819 0.07379 0.07398 0.15193 0.15557 Eigenvalues --- 0.15989 0.15993 0.16207 0.16750 0.17108 Eigenvalues --- 0.24772 0.25471 0.28307 0.31933 0.32130 Eigenvalues --- 0.32250 0.32266 0.32293 0.32755 0.37918 Eigenvalues --- 0.39770 1.48023 Eigenvalue 1 is 6.86D-05 Eigenvector: D5 D3 D1 D6 D4 1 -0.34675 -0.34617 -0.31661 -0.30968 -0.30910 D10 D2 D11 D9 D13 1 -0.28205 -0.27954 -0.27865 -0.24876 -0.24709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.47465532D-04. DIIS inversion failure, remove point 3. DidBck=T Rises=F En-DIIS coefs: 0.78098 0.00000 0.21902 Iteration 1 RMS(Cart)= 0.14706605 RMS(Int)= 0.03528586 Iteration 2 RMS(Cart)= 0.04450836 RMS(Int)= 0.00137712 Iteration 3 RMS(Cart)= 0.00144018 RMS(Int)= 0.00009309 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00009309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79537 0.00003 0.00036 0.00473 0.00510 2.80047 R2 2.06623 -0.00000 -0.00012 0.00061 0.00049 2.06672 R3 2.07821 0.00017 -0.00006 0.00494 0.00487 2.08308 R4 2.07555 -0.00019 -0.00004 -0.00512 -0.00516 2.07039 R5 2.41941 0.00063 0.00238 -0.01510 -0.01272 2.40669 R6 2.78758 -0.00001 -0.00020 0.00196 0.00175 2.78933 R7 1.85722 0.00002 -0.00002 -0.00094 -0.00096 1.85626 R8 2.06123 0.00001 -0.00006 0.00150 0.00144 2.06267 R9 2.07961 0.00016 0.00010 0.00225 0.00235 2.08196 R10 2.07490 -0.00015 -0.00009 -0.00416 -0.00424 2.07066 A1 1.98001 -0.00001 -0.00006 0.00501 0.00474 1.98475 A2 1.89826 -0.00027 0.00026 -0.02225 -0.02202 1.87624 A3 1.91017 0.00023 -0.00000 0.01766 0.01756 1.92772 A4 1.90862 -0.00001 0.00021 -0.01356 -0.01348 1.89513 A5 1.91507 0.00002 -0.00021 0.01044 0.01000 1.92507 A6 1.84690 0.00004 -0.00020 0.00215 0.00204 1.84895 A7 2.12280 -0.00010 -0.00097 0.01027 0.00923 2.13203 A8 2.14524 -0.00000 0.00121 -0.01263 -0.01148 2.13375 A9 2.01515 0.00010 -0.00041 0.00234 0.00186 2.01700 A10 1.99601 0.00001 -0.00091 0.00236 0.00145 1.99745 A11 1.94993 0.00005 0.00032 0.00487 0.00504 1.95497 A12 1.89617 -0.00027 -0.00053 -0.01612 -0.01670 1.87947 A13 1.91572 0.00020 0.00024 0.00960 0.00976 1.92548 A14 1.91658 -0.00004 0.00084 -0.02060 -0.01988 1.89670 A15 1.93518 -0.00000 -0.00084 0.01545 0.01445 1.94963 A16 1.84708 0.00006 -0.00006 0.00607 0.00605 1.85313 D1 -0.09410 0.00009 0.01507 -0.28469 -0.26960 -0.36370 D2 3.04796 0.00007 0.00559 -0.24402 -0.23838 2.80958 D3 2.03395 -0.00012 0.01548 -0.31477 -0.29921 1.73475 D4 -1.10717 -0.00014 0.00600 -0.27410 -0.26799 -1.37516 D5 -2.23920 -0.00010 0.01538 -0.31489 -0.29965 -2.53885 D6 0.90286 -0.00012 0.00590 -0.27422 -0.26843 0.63443 D7 0.00981 0.00006 -0.00199 0.04279 0.04091 0.05072 D8 -3.13222 0.00008 0.00679 0.00497 0.01164 -3.12058 D9 3.02776 0.00009 0.01240 -0.22709 -0.21462 2.81314 D10 -1.13842 -0.00011 0.01330 -0.26058 -0.24717 -1.38559 D11 0.87367 -0.00009 0.01307 -0.25711 -0.24406 0.62961 D12 -0.11339 0.00008 0.00344 -0.18873 -0.18533 -0.29872 D13 2.00361 -0.00013 0.00435 -0.22223 -0.21787 1.78574 D14 -2.26748 -0.00010 0.00412 -0.21875 -0.21477 -2.48225 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.481332 0.001800 NO RMS Displacement 0.184167 0.001200 NO Predicted change in Energy=-1.360029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043785 0.033493 0.091655 2 6 0 -0.018751 0.136480 1.568694 3 8 0 1.028597 0.239339 2.285948 4 1 0 1.866918 0.289370 1.776428 5 6 0 -1.295099 0.087309 2.308454 6 1 0 -1.147680 -0.151982 3.363166 7 1 0 -1.763343 1.081833 2.234494 8 1 0 -1.987252 -0.612552 1.827028 9 1 0 0.978784 0.406165 -0.336112 10 1 0 -0.062787 -1.031718 -0.171173 11 1 0 -0.812386 0.542932 -0.364187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481946 0.000000 3 O 2.413949 1.273566 0.000000 4 H 2.495546 1.903228 0.982292 0.000000 5 C 2.590310 1.476051 2.328772 3.212823 0.000000 6 H 3.486657 2.139584 2.459616 3.435161 1.091517 7 H 2.992739 2.092984 2.916739 3.743877 1.101726 8 H 2.748455 2.121976 3.167281 3.958617 1.095744 9 H 1.093660 2.167048 2.627834 2.294613 3.502277 10 H 1.102321 2.096131 2.973911 3.043384 2.986530 11 H 1.095604 2.128636 3.241080 3.438778 2.753836 6 7 8 9 10 6 H 0.000000 7 H 1.781920 0.000000 8 H 1.810173 1.757016 0.000000 9 H 4.303259 3.818875 3.809768 0.000000 10 H 3.800326 3.625772 2.805721 1.783139 0.000000 11 H 3.806375 2.819198 2.741692 1.796604 1.754615 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244568 -0.731605 0.005581 2 6 0 0.004022 0.066624 0.009563 3 8 0 -0.005528 1.340059 -0.005971 4 1 0 -0.902077 1.740253 0.024717 5 6 0 1.340058 -0.560619 -0.007781 6 1 0 2.115494 0.137257 -0.328839 7 1 0 1.567170 -0.892843 1.017815 8 1 0 1.327768 -1.465210 -0.626019 9 1 0 -2.123052 -0.175884 0.345481 10 1 0 -1.420110 -1.067277 -1.029610 11 1 0 -1.118040 -1.643171 0.600045 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7675186 8.3210113 4.7555811 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.3310865743 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999950 -0.001658 -0.008211 0.005539 Ang= -1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479177116 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794387 0.001644007 0.000922582 2 6 -0.009030650 -0.003427614 -0.004812402 3 8 0.007279233 0.001585896 0.003628229 4 1 0.000736542 0.000088489 -0.000095880 5 6 0.000357870 -0.000746014 -0.001049690 6 1 0.000310257 0.000122342 -0.000040638 7 1 -0.000121609 0.000874434 -0.000169773 8 1 -0.000085445 0.000130673 0.000479004 9 1 0.000568766 0.000012652 0.000476254 10 1 0.000273165 -0.000499935 0.000484648 11 1 0.000506258 0.000215072 0.000177668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009030650 RMS 0.002426349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008716566 RMS 0.001546858 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 5 8 9 11 10 DE= 1.33D-05 DEPred=-1.36D-04 R=-9.78D-02 Trust test=-9.78D-02 RLast= 8.67D-01 DXMaxT set to 1.54D-01 ITU= -1 1 1 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00224 0.01881 0.03173 0.05753 Eigenvalues --- 0.06735 0.07396 0.07463 0.14363 0.15582 Eigenvalues --- 0.15903 0.15991 0.16027 0.16760 0.16843 Eigenvalues --- 0.23978 0.25328 0.28062 0.30694 0.32137 Eigenvalues --- 0.32252 0.32267 0.32296 0.32351 0.36803 Eigenvalues --- 0.39814 1.22492 RFO step: Lambda=-4.01692232D-05 EMin= 6.84636381D-04 Quartic linear search produced a step of -0.41996. Iteration 1 RMS(Cart)= 0.05953228 RMS(Int)= 0.00221772 Iteration 2 RMS(Cart)= 0.00227487 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00002817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80047 -0.00213 -0.00214 0.00041 -0.00173 2.79874 R2 2.06672 0.00030 -0.00020 0.00036 0.00015 2.06687 R3 2.08308 0.00034 -0.00205 0.00046 -0.00159 2.08149 R4 2.07039 -0.00037 0.00217 -0.00074 0.00143 2.07182 R5 2.40669 0.00872 0.00534 0.00387 0.00921 2.41590 R6 2.78933 -0.00080 -0.00074 -0.00113 -0.00187 2.78747 R7 1.85626 0.00068 0.00040 -0.00024 0.00016 1.85643 R8 2.06267 -0.00002 -0.00060 0.00062 0.00001 2.06268 R9 2.08196 0.00085 -0.00099 0.00032 -0.00066 2.08130 R10 2.07066 -0.00024 0.00178 -0.00084 0.00095 2.07160 A1 1.98475 -0.00092 -0.00199 -0.00040 -0.00233 1.98242 A2 1.87624 -0.00067 0.00925 -0.00202 0.00724 1.88348 A3 1.92772 0.00036 -0.00737 0.00094 -0.00641 1.92132 A4 1.89513 0.00040 0.00566 -0.00200 0.00371 1.89884 A5 1.92507 0.00031 -0.00420 0.00090 -0.00323 1.92184 A6 1.84895 0.00061 -0.00086 0.00266 0.00178 1.85072 A7 2.13203 -0.00223 -0.00388 -0.00011 -0.00397 2.12806 A8 2.13375 0.00121 0.00482 -0.00003 0.00481 2.13856 A9 2.01700 0.00104 -0.00078 0.00023 -0.00053 2.01647 A10 1.99745 0.00056 -0.00061 -0.00122 -0.00183 1.99563 A11 1.95497 -0.00056 -0.00212 0.00106 -0.00100 1.95397 A12 1.87947 -0.00046 0.00701 -0.00402 0.00301 1.88248 A13 1.92548 0.00084 -0.00410 0.00143 -0.00264 1.92283 A14 1.89670 0.00021 0.00835 -0.00281 0.00558 1.90228 A15 1.94963 -0.00006 -0.00607 0.00139 -0.00462 1.94501 A16 1.85313 0.00003 -0.00254 0.00274 0.00018 1.85331 D1 -0.36370 0.00059 0.11322 -0.02320 0.09001 -0.27368 D2 2.80958 -0.00003 0.10011 -0.02676 0.07335 2.88293 D3 1.73475 0.00006 0.12566 -0.02737 0.09825 1.83300 D4 -1.37516 -0.00056 0.11255 -0.03092 0.08159 -1.29357 D5 -2.53885 0.00060 0.12584 -0.02485 0.10104 -2.43781 D6 0.63443 -0.00002 0.11273 -0.02840 0.08437 0.71880 D7 0.05072 -0.00027 -0.01718 -0.00249 -0.01969 0.03102 D8 -3.12058 0.00032 -0.00489 0.00084 -0.00402 -3.12460 D9 2.81314 0.00051 0.09013 -0.01593 0.07419 2.88732 D10 -1.38559 0.00014 0.10380 -0.02135 0.08241 -1.30318 D11 0.62961 0.00037 0.10250 -0.01960 0.08292 0.71252 D12 -0.29872 -0.00002 0.07783 -0.01926 0.05858 -0.24014 D13 1.78574 -0.00039 0.09150 -0.02468 0.06680 1.85255 D14 -2.48225 -0.00016 0.09020 -0.02293 0.06731 -2.41494 Item Value Threshold Converged? Maximum Force 0.008717 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.160365 0.001800 NO RMS Displacement 0.059568 0.001200 NO Predicted change in Energy=-1.194520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044831 0.040665 0.091657 2 6 0 -0.020634 0.130754 1.568495 3 8 0 1.031100 0.245831 2.286140 4 1 0 1.867602 0.295987 1.773483 5 6 0 -1.294074 0.075650 2.310874 6 1 0 -1.137718 -0.098853 3.376955 7 1 0 -1.805143 1.042044 2.177025 8 1 0 -1.954195 -0.682339 1.873332 9 1 0 1.008477 0.349614 -0.323318 10 1 0 -0.144683 -1.006477 -0.192657 11 1 0 -0.764776 0.627793 -0.357591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481030 0.000000 3 O 2.414658 1.278438 0.000000 4 H 2.493235 1.906504 0.982379 0.000000 5 C 2.592067 1.475063 2.331525 3.214581 0.000000 6 H 3.494434 2.138019 2.452031 3.429135 1.091525 7 H 2.962081 2.094095 2.947904 3.769417 1.101374 8 H 2.773663 2.119600 3.153395 3.946292 1.096244 9 H 1.093740 2.164700 2.611619 2.266616 3.509382 10 H 1.101479 2.100080 3.015821 3.100228 2.959690 11 H 1.096361 2.123818 3.218755 3.403085 2.775919 6 7 8 9 10 6 H 0.000000 7 H 1.785198 0.000000 8 H 1.807753 1.757254 0.000000 9 H 4.301081 3.827223 3.829833 0.000000 10 H 3.814712 3.545273 2.765449 1.784890 0.000000 11 H 3.822818 2.770965 2.847487 1.795268 1.755721 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242288 -0.735451 0.004693 2 6 0 0.004558 0.063813 0.004065 3 8 0 -0.011764 1.342123 -0.003858 4 1 0 -0.911574 1.735715 0.018387 5 6 0 1.343472 -0.555069 -0.006199 6 1 0 2.123826 0.164756 -0.259825 7 1 0 1.538445 -0.954965 1.001319 8 1 0 1.356716 -1.416096 -0.684585 9 1 0 -2.132439 -0.157490 0.269004 10 1 0 -1.377447 -1.153243 -1.005475 11 1 0 -1.137874 -1.595415 0.676681 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7528932 8.3140858 4.7501031 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2445924637 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.001077 -0.005553 0.003573 Ang= -0.77 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000616 0.002706 -0.001982 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479289827 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195264 0.001388353 0.000817850 2 6 -0.003277476 -0.001443841 -0.001823520 3 8 0.002418552 0.000400152 0.000944343 4 1 0.000492213 0.000223270 -0.000099665 5 6 0.000429414 -0.000833465 -0.000207314 6 1 0.000224752 0.000094004 -0.000237797 7 1 -0.000255514 0.000598152 -0.000183207 8 1 -0.000299755 0.000260307 0.000179760 9 1 0.000239718 -0.000065341 0.000360935 10 1 0.000016917 -0.000426483 0.000272573 11 1 0.000206442 -0.000195106 -0.000023959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277476 RMS 0.000924480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924860 RMS 0.000643504 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 DE= -9.94D-05 DEPred=-1.19D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.5887D-01 1.7574D+00 Trust test= 8.32D-01 RLast= 5.86D-01 DXMaxT set to 2.59D-01 ITU= 1 -1 1 1 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00226 0.01871 0.03133 0.05644 Eigenvalues --- 0.06771 0.07297 0.07446 0.14461 0.15470 Eigenvalues --- 0.15936 0.15991 0.16060 0.16751 0.16943 Eigenvalues --- 0.24064 0.25379 0.28113 0.30707 0.32100 Eigenvalues --- 0.32252 0.32266 0.32283 0.32463 0.37705 Eigenvalues --- 0.39624 0.88327 RFO step: Lambda=-3.96389963D-05 EMin= 2.55881462D-04 Quartic linear search produced a step of 0.03724. Iteration 1 RMS(Cart)= 0.03532051 RMS(Int)= 0.00080787 Iteration 2 RMS(Cart)= 0.00080872 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79874 -0.00145 0.00013 -0.00194 -0.00181 2.79693 R2 2.06687 0.00006 0.00002 0.00038 0.00040 2.06727 R3 2.08149 0.00033 0.00012 0.00211 0.00223 2.08372 R4 2.07182 -0.00025 -0.00014 -0.00189 -0.00203 2.06980 R5 2.41590 0.00292 -0.00013 0.00029 0.00016 2.41606 R6 2.78747 -0.00032 -0.00000 -0.00130 -0.00131 2.78616 R7 1.85643 0.00048 -0.00003 0.00031 0.00028 1.85670 R8 2.06268 -0.00022 0.00005 0.00009 0.00014 2.06282 R9 2.08130 0.00067 0.00006 0.00256 0.00262 2.08391 R10 2.07160 -0.00007 -0.00012 -0.00138 -0.00150 2.07010 A1 1.98242 -0.00057 0.00009 -0.00196 -0.00190 1.98052 A2 1.88348 -0.00053 -0.00055 -0.00706 -0.00763 1.87585 A3 1.92132 0.00047 0.00042 0.00673 0.00715 1.92846 A4 1.89884 0.00029 -0.00036 -0.00381 -0.00421 1.89462 A5 1.92184 0.00020 0.00025 0.00354 0.00377 1.92561 A6 1.85072 0.00015 0.00014 0.00247 0.00263 1.85335 A7 2.12806 -0.00129 0.00020 -0.00247 -0.00228 2.12578 A8 2.13856 0.00067 -0.00025 0.00128 0.00103 2.13959 A9 2.01647 0.00063 0.00005 0.00119 0.00124 2.01771 A10 1.99563 0.00035 -0.00001 0.00114 0.00113 1.99676 A11 1.95397 -0.00045 0.00015 -0.00010 0.00002 1.95399 A12 1.88248 -0.00023 -0.00051 -0.00708 -0.00760 1.87488 A13 1.92283 0.00072 0.00026 0.00714 0.00739 1.93022 A14 1.90228 0.00016 -0.00053 -0.00500 -0.00557 1.89671 A15 1.94501 0.00001 0.00037 0.00343 0.00376 1.94877 A16 1.85331 -0.00021 0.00023 0.00112 0.00137 1.85468 D1 -0.27368 0.00033 -0.00669 -0.02960 -0.03630 -0.30999 D2 2.88293 0.00007 -0.00615 -0.02945 -0.03560 2.84733 D3 1.83300 -0.00003 -0.00748 -0.04060 -0.04806 1.78494 D4 -1.29357 -0.00029 -0.00694 -0.04044 -0.04736 -1.34093 D5 -2.43781 0.00011 -0.00740 -0.03802 -0.04543 -2.48325 D6 0.71880 -0.00015 -0.00685 -0.03787 -0.04473 0.67407 D7 0.03102 0.00004 0.00079 0.01171 0.01250 0.04353 D8 -3.12460 0.00028 0.00028 0.01157 0.01185 -3.11275 D9 2.88732 0.00024 -0.00523 -0.03693 -0.04216 2.84516 D10 -1.30318 0.00002 -0.00614 -0.04778 -0.05389 -1.35707 D11 0.71252 0.00002 -0.00600 -0.04662 -0.05264 0.65989 D12 -0.24014 0.00001 -0.00472 -0.03675 -0.04147 -0.28161 D13 1.85255 -0.00021 -0.00563 -0.04760 -0.05321 1.79934 D14 -2.41494 -0.00020 -0.00549 -0.04644 -0.05195 -2.46689 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.086865 0.001800 NO RMS Displacement 0.035314 0.001200 NO Predicted change in Energy=-2.242106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043682 0.035947 0.091730 2 6 0 -0.023123 0.129898 1.567303 3 8 0 1.029778 0.244937 2.283393 4 1 0 1.865497 0.303337 1.770050 5 6 0 -1.296007 0.078247 2.309508 6 1 0 -1.142357 -0.135558 3.368880 7 1 0 -1.773901 1.067540 2.214665 8 1 0 -1.982501 -0.639664 1.847621 9 1 0 0.996514 0.376630 -0.323938 10 1 0 -0.098716 -1.023315 -0.179460 11 1 0 -0.788078 0.582670 -0.365355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480070 0.000000 3 O 2.412353 1.278522 0.000000 4 H 2.491439 1.907373 0.982526 0.000000 5 C 2.591350 1.474371 2.331897 3.215087 0.000000 6 H 3.489386 2.137482 2.457891 3.434540 1.091600 7 H 2.979035 2.088893 2.922672 3.745251 1.102760 8 H 2.764963 2.123668 3.169580 3.962619 1.095449 9 H 1.093954 2.162714 2.610867 2.268323 3.504244 10 H 1.102658 2.094467 2.991254 3.068994 2.973534 11 H 1.095288 2.127281 3.230252 3.417519 2.768993 6 7 8 9 10 6 H 0.000000 7 H 1.782836 0.000000 8 H 1.809473 1.758630 0.000000 9 H 4.298140 3.820610 3.824010 0.000000 10 H 3.803684 3.593014 2.793723 1.783325 0.000000 11 H 3.819145 2.804184 2.796070 1.796924 1.757545 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238431 -0.740365 0.005880 2 6 0 0.004908 0.062573 0.003885 3 8 0 -0.018641 1.340845 -0.005243 4 1 0 -0.919962 1.730534 0.028252 5 6 0 1.345893 -0.550129 -0.007318 6 1 0 2.117872 0.162761 -0.302995 7 1 0 1.559170 -0.896617 1.017639 8 1 0 1.356146 -1.443286 -0.641491 9 1 0 -2.123823 -0.171897 0.305315 10 1 0 -1.392333 -1.115065 -1.019678 11 1 0 -1.122153 -1.625662 0.640219 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7641607 8.3158394 4.7535795 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2747426232 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000441 -0.001260 -0.002136 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479311747 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233653 0.000428577 0.000613070 2 6 -0.003112913 -0.001414443 -0.002011077 3 8 0.002491188 0.000714926 0.001384864 4 1 0.000271408 -0.000026207 -0.000072530 5 6 0.000191824 -0.000094184 -0.000088514 6 1 0.000190787 0.000024162 -0.000130734 7 1 -0.000138652 0.000196822 -0.000083446 8 1 -0.000129916 0.000095196 0.000090787 9 1 0.000096163 0.000069972 0.000215795 10 1 -0.000085887 -0.000028507 0.000133321 11 1 -0.000007653 0.000033685 -0.000051536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112913 RMS 0.000876654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072030 RMS 0.000550198 Search for a local minimum. Step number 13 out of a maximum of 50 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 11 12 13 DE= -2.19D-05 DEPred=-2.24D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 4.3536D-01 4.8879D-01 Trust test= 9.78D-01 RLast= 1.63D-01 DXMaxT set to 4.35D-01 ITU= 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00081 0.00217 0.01976 0.02978 0.05602 Eigenvalues --- 0.06738 0.07367 0.07523 0.14295 0.15295 Eigenvalues --- 0.15965 0.16036 0.16118 0.16562 0.16752 Eigenvalues --- 0.22830 0.25766 0.28120 0.30904 0.31935 Eigenvalues --- 0.32234 0.32254 0.32284 0.32444 0.34634 Eigenvalues --- 0.39232 0.57055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-3.86165734D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86464 0.13536 Iteration 1 RMS(Cart)= 0.00681969 RMS(Int)= 0.00003713 Iteration 2 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79693 -0.00093 0.00025 -0.00269 -0.00244 2.79448 R2 2.06727 0.00002 -0.00005 0.00002 -0.00003 2.06724 R3 2.08372 0.00001 -0.00030 -0.00000 -0.00030 2.08342 R4 2.06980 0.00004 0.00027 0.00018 0.00045 2.07025 R5 2.41606 0.00307 -0.00002 0.00621 0.00619 2.42225 R6 2.78616 -0.00021 0.00018 -0.00162 -0.00144 2.78472 R7 1.85670 0.00027 -0.00004 0.00026 0.00022 1.85692 R8 2.06282 -0.00010 -0.00002 -0.00017 -0.00019 2.06264 R9 2.08391 0.00024 -0.00035 0.00086 0.00051 2.08442 R10 2.07010 -0.00002 0.00020 -0.00031 -0.00010 2.06999 A1 1.98052 -0.00034 0.00026 -0.00199 -0.00173 1.97879 A2 1.87585 -0.00016 0.00103 -0.00023 0.00081 1.87666 A3 1.92846 0.00015 -0.00097 0.00046 -0.00051 1.92796 A4 1.89462 0.00022 0.00057 0.00074 0.00131 1.89594 A5 1.92561 0.00010 -0.00051 0.00065 0.00014 1.92575 A6 1.85335 0.00004 -0.00036 0.00052 0.00016 1.85351 A7 2.12578 -0.00076 0.00031 -0.00292 -0.00263 2.12315 A8 2.13959 0.00054 -0.00014 0.00338 0.00322 2.14282 A9 2.01771 0.00022 -0.00017 -0.00032 -0.00051 2.01721 A10 1.99676 0.00014 -0.00015 -0.00121 -0.00137 1.99539 A11 1.95399 -0.00035 -0.00000 -0.00137 -0.00137 1.95262 A12 1.87488 -0.00000 0.00103 -0.00256 -0.00153 1.87334 A13 1.93022 0.00033 -0.00100 0.00320 0.00220 1.93243 A14 1.89671 0.00011 0.00075 -0.00047 0.00028 1.89699 A15 1.94877 0.00004 -0.00051 0.00087 0.00037 1.94914 A16 1.85468 -0.00012 -0.00018 0.00018 -0.00000 1.85468 D1 -0.30999 0.00016 0.00491 0.01405 0.01897 -0.29102 D2 2.84733 -0.00008 0.00482 0.00283 0.00765 2.85498 D3 1.78494 0.00012 0.00651 0.01360 0.02010 1.80504 D4 -1.34093 -0.00012 0.00641 0.00238 0.00879 -1.33214 D5 -2.48325 0.00016 0.00615 0.01433 0.02048 -2.46277 D6 0.67407 -0.00007 0.00605 0.00311 0.00916 0.68323 D7 0.04353 -0.00015 -0.00169 -0.00785 -0.00953 0.03399 D8 -3.11275 0.00007 -0.00160 0.00266 0.00105 -3.11171 D9 2.84516 0.00015 0.00571 -0.00001 0.00570 2.85086 D10 -1.35707 0.00008 0.00730 -0.00303 0.00427 -1.35280 D11 0.65989 0.00011 0.00712 -0.00257 0.00456 0.66445 D12 -0.28161 -0.00006 0.00561 -0.01056 -0.00496 -0.28657 D13 1.79934 -0.00013 0.00720 -0.01358 -0.00638 1.79296 D14 -2.46689 -0.00010 0.00703 -0.01312 -0.00609 -2.47298 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.018013 0.001800 NO RMS Displacement 0.006825 0.001200 NO Predicted change in Energy=-1.934120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044179 0.034887 0.091949 2 6 0 -0.025276 0.126039 1.566277 3 8 0 1.030165 0.250694 2.282875 4 1 0 1.864774 0.309187 1.767521 5 6 0 -1.296639 0.075308 2.309638 6 1 0 -1.140133 -0.134894 3.369211 7 1 0 -1.773939 1.064952 2.212361 8 1 0 -1.984814 -0.643544 1.851865 9 1 0 1.001674 0.368200 -0.318906 10 1 0 -0.108248 -1.021873 -0.182877 11 1 0 -0.780957 0.591713 -0.365519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478776 0.000000 3 O 2.412240 1.281798 0.000000 4 H 2.489448 1.909537 0.982641 0.000000 5 C 2.591828 1.473609 2.333558 3.216073 0.000000 6 H 3.488821 2.135781 2.457437 3.433960 1.091501 7 H 2.977035 2.087295 2.920785 3.742899 1.103029 8 H 2.770268 2.124525 3.174197 3.966628 1.095394 9 H 1.093936 2.160366 2.604589 2.258672 3.503894 10 H 1.102498 2.093831 2.999223 3.077107 2.971314 11 H 1.095528 2.125969 3.226522 3.410216 2.772917 6 7 8 9 10 6 H 0.000000 7 H 1.783155 0.000000 8 H 1.809572 1.758801 0.000000 9 H 4.294490 3.820576 3.828182 0.000000 10 H 3.803794 3.586994 2.793708 1.784022 0.000000 11 H 3.821672 2.802755 2.809256 1.797193 1.757713 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236280 -0.743360 0.006097 2 6 0 0.005098 0.060209 -0.000001 3 8 0 -0.023276 1.341685 -0.004272 4 1 0 -0.926803 1.726686 0.027306 5 6 0 1.348023 -0.546441 -0.007049 6 1 0 2.116666 0.170561 -0.301109 7 1 0 1.559034 -0.889587 1.019791 8 1 0 1.365931 -1.440852 -0.639185 9 1 0 -2.122579 -0.170743 0.294678 10 1 0 -1.385136 -1.132077 -1.014806 11 1 0 -1.121951 -1.619913 0.653217 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7586299 8.3138710 4.7516631 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2346647943 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000746 0.000318 -0.001512 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479330815 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275742 0.000053892 0.000288065 2 6 0.000224058 0.000141748 0.000038091 3 8 -0.000414024 -0.000126038 -0.000318031 4 1 0.000068809 0.000057023 -0.000006112 5 6 0.000108144 -0.000212346 0.000056152 6 1 0.000048604 0.000017341 -0.000031640 7 1 -0.000096209 0.000090307 -0.000006490 8 1 -0.000068126 0.000064324 0.000033777 9 1 -0.000008994 0.000012186 0.000040808 10 1 -0.000114150 -0.000049512 -0.000049860 11 1 -0.000023853 -0.000048925 -0.000044759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414024 RMS 0.000139907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472235 RMS 0.000109603 Search for a local minimum. Step number 14 out of a maximum of 50 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 11 12 13 14 DE= -1.91D-05 DEPred=-1.93D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 7.3218D-01 1.2551D-01 Trust test= 9.86D-01 RLast= 4.18D-02 DXMaxT set to 4.35D-01 ITU= 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00084 0.00204 0.02130 0.02861 0.05516 Eigenvalues --- 0.06736 0.07375 0.07570 0.13663 0.15433 Eigenvalues --- 0.15972 0.16034 0.16167 0.16503 0.16764 Eigenvalues --- 0.21690 0.25768 0.28333 0.30543 0.31944 Eigenvalues --- 0.32221 0.32257 0.32282 0.32431 0.34274 Eigenvalues --- 0.39526 0.63760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-4.56030213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60608 -0.73195 0.12586 Iteration 1 RMS(Cart)= 0.00963913 RMS(Int)= 0.00006648 Iteration 2 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79448 -0.00023 -0.00125 -0.00013 -0.00138 2.79310 R2 2.06724 -0.00002 -0.00007 -0.00001 -0.00008 2.06716 R3 2.08342 0.00008 -0.00046 0.00086 0.00039 2.08381 R4 2.07025 0.00001 0.00053 -0.00050 0.00003 2.07028 R5 2.42225 -0.00047 0.00373 -0.00502 -0.00129 2.42096 R6 2.78472 0.00003 -0.00071 0.00078 0.00008 2.78479 R7 1.85692 0.00007 0.00010 0.00018 0.00028 1.85720 R8 2.06264 -0.00003 -0.00013 -0.00011 -0.00024 2.06240 R9 2.08442 0.00012 -0.00002 0.00084 0.00082 2.08524 R10 2.06999 -0.00001 0.00013 -0.00015 -0.00003 2.06997 A1 1.97879 -0.00005 -0.00081 0.00013 -0.00067 1.97812 A2 1.87666 0.00003 0.00145 -0.00131 0.00014 1.87680 A3 1.92796 0.00006 -0.00121 0.00213 0.00092 1.92888 A4 1.89594 0.00004 0.00133 -0.00060 0.00073 1.89667 A5 1.92575 0.00001 -0.00039 0.00041 0.00002 1.92577 A6 1.85351 -0.00009 -0.00023 -0.00095 -0.00118 1.85233 A7 2.12315 -0.00019 -0.00131 -0.00046 -0.00178 2.12138 A8 2.14282 0.00026 0.00182 0.00033 0.00215 2.14496 A9 2.01721 -0.00007 -0.00046 0.00010 -0.00037 2.01683 A10 1.99539 0.00006 -0.00097 0.00214 0.00117 1.99656 A11 1.95262 -0.00011 -0.00083 -0.00038 -0.00120 1.95142 A12 1.87334 0.00005 0.00003 0.00042 0.00045 1.87379 A13 1.93243 0.00014 0.00040 0.00152 0.00192 1.93435 A14 1.89699 0.00000 0.00087 -0.00061 0.00027 1.89726 A15 1.94914 0.00000 -0.00025 0.00000 -0.00024 1.94890 A16 1.85468 -0.00008 -0.00017 -0.00102 -0.00119 1.85349 D1 -0.29102 -0.00001 0.01607 0.00191 0.01797 -0.27304 D2 2.85498 0.00001 0.00912 0.00937 0.01849 2.87348 D3 1.80504 0.00004 0.01823 0.00034 0.01857 1.82361 D4 -1.33214 0.00006 0.01129 0.00781 0.01909 -1.31306 D5 -2.46277 -0.00002 0.01813 -0.00040 0.01773 -2.44504 D6 0.68323 0.00000 0.01118 0.00706 0.01825 0.70148 D7 0.03399 0.00005 -0.00735 0.01107 0.00372 0.03772 D8 -3.11171 0.00003 -0.00086 0.00411 0.00325 -3.10846 D9 2.85086 0.00000 0.00876 -0.00523 0.00353 2.85439 D10 -1.35280 -0.00002 0.00937 -0.00593 0.00344 -1.34936 D11 0.66445 -0.00002 0.00939 -0.00611 0.00329 0.66774 D12 -0.28657 0.00002 0.00222 0.00181 0.00403 -0.28254 D13 1.79296 -0.00000 0.00283 0.00111 0.00393 1.79689 D14 -2.47298 -0.00000 0.00285 0.00094 0.00378 -2.46920 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.029180 0.001800 NO RMS Displacement 0.009639 0.001200 NO Predicted change in Energy=-2.277492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045207 0.035245 0.092031 2 6 0 -0.026117 0.126393 1.565539 3 8 0 1.028928 0.253508 2.281067 4 1 0 1.863488 0.317124 1.765962 5 6 0 -1.296614 0.072472 2.310233 6 1 0 -1.136949 -0.133466 3.370043 7 1 0 -1.778958 1.059892 2.210359 8 1 0 -1.983488 -0.650369 1.856844 9 1 0 1.008914 0.354007 -0.315728 10 1 0 -0.123690 -1.018870 -0.184151 11 1 0 -0.769935 0.604732 -0.367803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478046 0.000000 3 O 2.409819 1.281116 0.000000 4 H 2.487498 1.909753 0.982788 0.000000 5 C 2.592738 1.473649 2.332760 3.215950 0.000000 6 H 3.488742 2.134880 2.454922 3.432016 1.091375 7 H 2.977380 2.087982 2.922239 3.743876 1.103463 8 H 2.774929 2.125916 3.173580 3.967812 1.095380 9 H 1.093896 2.159227 2.598817 2.250576 3.505766 10 H 1.102706 2.093457 3.004126 3.088154 2.964579 11 H 1.095545 2.126002 3.221146 3.401557 2.780750 6 7 8 9 10 6 H 0.000000 7 H 1.783576 0.000000 8 H 1.809306 1.758351 0.000000 9 H 4.292699 3.827744 3.831881 0.000000 10 H 3.800385 3.576988 2.785732 1.784627 0.000000 11 H 3.827679 2.805747 2.827904 1.797187 1.757113 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235058 -0.744660 0.005914 2 6 0 0.005046 0.059533 0.000021 3 8 0 -0.026642 1.340249 -0.004629 4 1 0 -0.930739 1.724037 0.029840 5 6 0 1.349804 -0.543142 -0.007025 6 1 0 2.115760 0.177956 -0.297594 7 1 0 1.560834 -0.889341 1.019251 8 1 0 1.373291 -1.435756 -0.641489 9 1 0 -2.124259 -0.167958 0.276737 10 1 0 -1.373070 -1.149825 -1.010332 11 1 0 -1.127429 -1.611489 0.667159 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7755569 8.3089576 4.7539746 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2633301907 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000583 0.000468 -0.001067 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=14624760. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.479331135 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199142 -0.000276768 -0.000127222 2 6 -0.000098545 -0.000007902 -0.000186709 3 8 0.000271159 0.000162379 0.000369175 4 1 -0.000102387 -0.000091997 0.000010601 5 6 -0.000165001 0.000128020 -0.000009825 6 1 -0.000007443 0.000008350 0.000054449 7 1 0.000101490 -0.000125976 0.000057925 8 1 0.000058641 -0.000007675 -0.000049866 9 1 -0.000080216 0.000040655 -0.000058202 10 1 -0.000054561 0.000135646 -0.000034123 11 1 -0.000122280 0.000035267 -0.000026201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369175 RMS 0.000130909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358027 RMS 0.000109390 Search for a local minimum. Step number 15 out of a maximum of 50 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 11 12 13 14 15 DE= -3.19D-07 DEPred=-2.28D-06 R= 1.40D-01 Trust test= 1.40D-01 RLast= 4.64D-02 DXMaxT set to 4.35D-01 ITU= 0 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00104 0.00181 0.02231 0.03139 0.05641 Eigenvalues --- 0.06696 0.07354 0.07560 0.14622 0.15448 Eigenvalues --- 0.15889 0.15980 0.16317 0.16681 0.16910 Eigenvalues --- 0.22054 0.26256 0.28947 0.31526 0.32037 Eigenvalues --- 0.32207 0.32258 0.32283 0.33152 0.35822 Eigenvalues --- 0.40344 0.62794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-2.42920710D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68299 0.40917 -0.01865 -0.07352 Iteration 1 RMS(Cart)= 0.00482016 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79310 0.00025 0.00008 0.00047 0.00055 2.79365 R2 2.06716 -0.00004 0.00005 -0.00008 -0.00003 2.06713 R3 2.08381 -0.00011 0.00001 -0.00020 -0.00019 2.08363 R4 2.07028 0.00012 -0.00012 0.00024 0.00012 2.07040 R5 2.42096 0.00036 0.00099 -0.00038 0.00061 2.42157 R6 2.78479 0.00004 -0.00025 0.00029 0.00004 2.78483 R7 1.85720 -0.00010 -0.00005 -0.00010 -0.00014 1.85706 R8 2.06240 0.00005 0.00007 0.00006 0.00013 2.06253 R9 2.08524 -0.00016 -0.00002 -0.00035 -0.00037 2.08487 R10 2.06997 -0.00001 -0.00011 0.00007 -0.00005 2.06992 A1 1.97812 0.00012 -0.00009 0.00064 0.00055 1.97867 A2 1.87680 0.00009 -0.00053 0.00066 0.00013 1.87693 A3 1.92888 -0.00010 0.00019 -0.00075 -0.00056 1.92832 A4 1.89667 -0.00001 -0.00042 0.00044 0.00002 1.89669 A5 1.92577 -0.00003 0.00028 -0.00034 -0.00005 1.92571 A6 1.85233 -0.00007 0.00058 -0.00069 -0.00011 1.85222 A7 2.12138 0.00029 0.00015 0.00074 0.00090 2.12228 A8 2.14496 -0.00015 -0.00031 -0.00045 -0.00076 2.14420 A9 2.01683 -0.00014 0.00016 -0.00029 -0.00013 2.01670 A10 1.99656 -0.00010 -0.00041 -0.00015 -0.00056 1.99600 A11 1.95142 0.00004 0.00026 0.00008 0.00033 1.95175 A12 1.87379 0.00000 -0.00084 0.00062 -0.00022 1.87357 A13 1.93435 -0.00011 0.00014 -0.00075 -0.00061 1.93374 A14 1.89726 -0.00003 -0.00047 0.00011 -0.00036 1.89689 A15 1.94890 0.00004 0.00039 -0.00003 0.00035 1.94925 A16 1.85349 0.00006 0.00048 0.00002 0.00050 1.85399 D1 -0.27304 -0.00006 -0.00662 -0.00089 -0.00751 -0.28056 D2 2.87348 -0.00006 -0.00777 -0.00007 -0.00784 2.86563 D3 1.82361 0.00006 -0.00757 0.00050 -0.00706 1.81655 D4 -1.31306 0.00006 -0.00872 0.00133 -0.00739 -1.32045 D5 -2.44504 -0.00003 -0.00707 -0.00034 -0.00742 -2.45245 D6 0.70148 -0.00003 -0.00823 0.00048 -0.00775 0.69373 D7 0.03772 -0.00007 -0.00114 -0.00077 -0.00191 0.03581 D8 -3.10846 -0.00007 -0.00006 -0.00154 -0.00160 -3.11006 D9 2.85439 -0.00001 -0.00369 -0.00116 -0.00485 2.84954 D10 -1.34936 -0.00002 -0.00466 -0.00059 -0.00524 -1.35460 D11 0.66774 -0.00001 -0.00449 -0.00060 -0.00509 0.66265 D12 -0.28254 -0.00001 -0.00478 -0.00038 -0.00517 -0.28771 D13 1.79689 -0.00002 -0.00575 0.00019 -0.00556 1.79133 D14 -2.46920 -0.00001 -0.00558 0.00017 -0.00541 -2.47461 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.012900 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-1.203249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045013 0.034431 0.091944 2 6 0 -0.025782 0.126442 1.565716 3 8 0 1.029174 0.253669 2.281937 4 1 0 1.863845 0.315070 1.766886 5 6 0 -1.296649 0.073635 2.309898 6 1 0 -1.138233 -0.136708 3.369102 7 1 0 -1.775492 1.062913 2.213783 8 1 0 -1.985219 -0.645373 1.853060 9 1 0 1.005867 0.359600 -0.317444 10 1 0 -0.116978 -1.020916 -0.183271 11 1 0 -0.774759 0.597906 -0.367215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478337 0.000000 3 O 2.410955 1.281441 0.000000 4 H 2.488441 1.909643 0.982712 0.000000 5 C 2.592473 1.473669 2.332948 3.215878 0.000000 6 H 3.488427 2.135181 2.456008 3.432735 1.091445 7 H 2.978962 2.087691 2.919876 3.742160 1.103268 8 H 2.772275 2.125479 3.174709 3.968018 1.095355 9 H 1.093880 2.159850 2.601642 2.254449 3.505179 10 H 1.102607 2.093730 3.002579 3.084094 2.967417 11 H 1.095608 2.125904 3.223458 3.405381 2.777439 6 7 8 9 10 6 H 0.000000 7 H 1.783242 0.000000 8 H 1.809560 1.758507 0.000000 9 H 4.293496 3.825927 3.829837 0.000000 10 H 3.800545 3.583138 2.788907 1.784546 0.000000 11 H 3.825159 2.807000 2.817903 1.797191 1.757013 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236161 -0.743344 0.005976 2 6 0 0.004999 0.059754 -0.000045 3 8 0 -0.024254 1.340853 -0.004456 4 1 0 -0.927821 1.725817 0.028580 5 6 0 1.348704 -0.545313 -0.007086 6 1 0 2.115626 0.172911 -0.302446 7 1 0 1.561126 -0.886731 1.020294 8 1 0 1.368630 -1.440859 -0.637485 9 1 0 -2.123904 -0.167998 0.284296 10 1 0 -1.378825 -1.142174 -1.012024 11 1 0 -1.126056 -1.614379 0.661363 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7688390 8.3103685 4.7528291 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2498025390 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000064 -0.000251 0.000748 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479332461 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135429 -0.000103598 0.000028844 2 6 0.000041122 0.000051695 -0.000041911 3 8 -0.000023185 0.000022503 0.000030634 4 1 -0.000017498 -0.000015711 0.000001895 5 6 -0.000055927 -0.000043156 -0.000032342 6 1 0.000004795 0.000015982 0.000018798 7 1 0.000022889 -0.000007052 0.000032480 8 1 0.000015355 0.000012570 0.000002267 9 1 -0.000028338 0.000016887 -0.000009935 10 1 -0.000045414 0.000037863 -0.000020065 11 1 -0.000049228 0.000012017 -0.000010664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135429 RMS 0.000040835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053182 RMS 0.000023198 Search for a local minimum. Step number 16 out of a maximum of 50 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 11 12 13 14 15 16 DE= -1.33D-06 DEPred=-1.20D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 7.3218D-01 6.7870D-02 Trust test= 1.10D+00 RLast= 2.26D-02 DXMaxT set to 4.35D-01 ITU= 1 0 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00101 0.00168 0.02288 0.03070 0.05655 Eigenvalues --- 0.06294 0.06964 0.07448 0.14474 0.15475 Eigenvalues --- 0.15720 0.15986 0.16293 0.16664 0.16783 Eigenvalues --- 0.22266 0.25610 0.29029 0.31651 0.31885 Eigenvalues --- 0.32121 0.32258 0.32264 0.32809 0.34783 Eigenvalues --- 0.40090 0.67063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-3.97541605D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.00132 -0.96054 -0.04910 0.01096 Iteration 1 RMS(Cart)= 0.00350334 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79365 0.00001 -0.00035 0.00015 -0.00020 2.79345 R2 2.06713 -0.00002 -0.00014 0.00003 -0.00011 2.06702 R3 2.08363 -0.00002 -0.00002 -0.00009 -0.00011 2.08351 R4 2.07040 0.00005 0.00031 0.00001 0.00032 2.07072 R5 2.42157 -0.00001 0.00017 -0.00014 0.00003 2.42160 R6 2.78483 0.00002 0.00011 0.00006 0.00017 2.78500 R7 1.85706 -0.00002 -0.00001 -0.00002 -0.00003 1.85703 R8 2.06253 0.00002 0.00002 0.00008 0.00009 2.06263 R9 2.08487 -0.00002 0.00007 -0.00007 0.00001 2.08488 R10 2.06992 -0.00002 -0.00011 -0.00008 -0.00019 2.06973 A1 1.97867 0.00003 0.00038 0.00014 0.00052 1.97919 A2 1.87693 0.00004 0.00051 -0.00000 0.00050 1.87743 A3 1.92832 -0.00004 -0.00030 -0.00045 -0.00075 1.92757 A4 1.89669 0.00001 0.00087 -0.00008 0.00079 1.89748 A5 1.92571 -0.00001 -0.00013 -0.00004 -0.00016 1.92555 A6 1.85222 -0.00003 -0.00142 0.00046 -0.00095 1.85127 A7 2.12228 0.00005 -0.00006 0.00029 0.00023 2.12251 A8 2.14420 -0.00000 0.00073 -0.00060 0.00013 2.14433 A9 2.01670 -0.00005 -0.00067 0.00030 -0.00037 2.01634 A10 1.99600 -0.00002 -0.00001 -0.00008 -0.00010 1.99590 A11 1.95175 -0.00001 -0.00059 0.00024 -0.00036 1.95139 A12 1.87357 0.00000 0.00003 -0.00017 -0.00014 1.87343 A13 1.93374 -0.00000 0.00070 -0.00020 0.00050 1.93424 A14 1.89689 -0.00002 -0.00039 -0.00041 -0.00080 1.89610 A15 1.94925 0.00001 0.00043 -0.00006 0.00037 1.94962 A16 1.85399 0.00001 -0.00020 0.00061 0.00041 1.85440 D1 -0.28056 -0.00002 0.00404 0.00020 0.00425 -0.27631 D2 2.86563 -0.00002 0.00346 0.00032 0.00378 2.86941 D3 1.81655 0.00003 0.00571 0.00019 0.00591 1.82245 D4 -1.32045 0.00004 0.00513 0.00030 0.00543 -1.31501 D5 -2.45245 -0.00001 0.00415 0.00050 0.00466 -2.44780 D6 0.69373 -0.00000 0.00357 0.00061 0.00419 0.69792 D7 0.03581 -0.00001 -0.00060 -0.00008 -0.00068 0.03513 D8 -3.11006 -0.00001 -0.00005 -0.00019 -0.00024 -3.11030 D9 2.84954 0.00000 -0.00549 -0.00053 -0.00602 2.84352 D10 -1.35460 -0.00002 -0.00629 -0.00100 -0.00730 -1.36189 D11 0.66265 -0.00001 -0.00615 -0.00047 -0.00662 0.65603 D12 -0.28771 0.00001 -0.00605 -0.00042 -0.00647 -0.29418 D13 1.79133 -0.00002 -0.00684 -0.00090 -0.00774 1.78359 D14 -2.47461 -0.00000 -0.00670 -0.00037 -0.00707 -2.48168 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009423 0.001800 NO RMS Displacement 0.003503 0.001200 NO Predicted change in Energy=-9.157743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045567 0.032988 0.091932 2 6 0 -0.025743 0.126880 1.565454 3 8 0 1.028621 0.257404 2.281981 4 1 0 1.863384 0.319321 1.767170 5 6 0 -1.296684 0.072931 2.309611 6 1 0 -1.138051 -0.141695 3.367974 7 1 0 -1.773458 1.063669 2.218349 8 1 0 -1.986800 -0.642778 1.850170 9 1 0 1.007044 0.355568 -0.317879 10 1 0 -0.120112 -1.021866 -0.182739 11 1 0 -0.772980 0.598247 -0.367627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478231 0.000000 3 O 2.411032 1.281458 0.000000 4 H 2.488548 1.909588 0.982697 0.000000 5 C 2.592553 1.473760 2.332774 3.215739 0.000000 6 H 3.487681 2.135051 2.456243 3.432743 1.091495 7 H 2.982081 2.087667 2.916464 3.739551 1.103271 8 H 2.771025 2.125837 3.176406 3.969439 1.095256 9 H 1.093819 2.160067 2.601802 2.254342 3.505816 10 H 1.102547 2.093968 3.005157 3.087910 2.965587 11 H 1.095778 2.125405 3.222167 3.403758 2.778097 6 7 8 9 10 6 H 0.000000 7 H 1.782774 0.000000 8 H 1.809749 1.758702 0.000000 9 H 4.293508 3.829497 3.828868 0.000000 10 H 3.797165 3.584443 2.785848 1.784956 0.000000 11 H 3.825638 2.811556 2.816403 1.797179 1.756470 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236892 -0.742328 0.005888 2 6 0 0.004839 0.059691 -0.000274 3 8 0 -0.023060 1.340838 -0.004416 4 1 0 -0.926259 1.726654 0.028318 5 6 0 1.348209 -0.546342 -0.007190 6 1 0 2.114632 0.169988 -0.308570 7 1 0 1.563344 -0.880813 1.021913 8 1 0 1.366368 -1.445797 -0.631879 9 1 0 -2.125012 -0.165836 0.280370 10 1 0 -1.377326 -1.146112 -1.010403 11 1 0 -1.128203 -1.610917 0.665031 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7694895 8.3099155 4.7527704 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2496652385 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000527 -0.000019 0.000351 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479332901 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018205 -0.000036949 -0.000027495 2 6 0.000033651 0.000029790 0.000036365 3 8 -0.000006908 0.000002340 -0.000005456 4 1 -0.000006325 0.000001013 0.000003275 5 6 -0.000038120 -0.000049426 -0.000060904 6 1 -0.000007066 0.000011622 0.000011875 7 1 0.000020420 0.000016686 0.000019620 8 1 0.000016382 0.000001578 0.000015560 9 1 -0.000000636 -0.000000856 -0.000002931 10 1 0.000004783 0.000010497 0.000001186 11 1 0.000002024 0.000013705 0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060904 RMS 0.000021930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033011 RMS 0.000011573 Search for a local minimum. Step number 17 out of a maximum of 50 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 11 12 13 14 15 16 17 DE= -4.40D-07 DEPred=-9.16D-08 R= 4.81D+00 Trust test= 4.81D+00 RLast= 2.06D-02 DXMaxT set to 4.35D-01 ITU= 0 1 0 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00071 0.00107 0.02293 0.03107 0.05430 Eigenvalues --- 0.05680 0.06949 0.07907 0.14343 0.15522 Eigenvalues --- 0.15916 0.16159 0.16277 0.16623 0.16837 Eigenvalues --- 0.22656 0.26404 0.28985 0.31532 0.31944 Eigenvalues --- 0.32101 0.32259 0.32507 0.32730 0.34530 Eigenvalues --- 0.40048 0.66788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-1.77021273D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.68549 -0.78615 0.10066 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00243993 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79345 0.00002 -0.00019 0.00016 -0.00003 2.79342 R2 2.06702 0.00000 -0.00008 0.00002 -0.00005 2.06697 R3 2.08351 -0.00001 -0.00006 -0.00003 -0.00009 2.08342 R4 2.07072 0.00000 0.00021 -0.00006 0.00014 2.07086 R5 2.42160 -0.00001 -0.00004 0.00003 -0.00001 2.42160 R6 2.78500 0.00000 0.00011 -0.00005 0.00007 2.78507 R7 1.85703 -0.00001 -0.00000 -0.00002 -0.00003 1.85700 R8 2.06263 0.00001 0.00005 0.00002 0.00007 2.06269 R9 2.08488 0.00000 0.00004 0.00001 0.00005 2.08493 R10 2.06973 -0.00002 -0.00012 -0.00004 -0.00016 2.06957 A1 1.97919 0.00001 0.00030 -0.00008 0.00022 1.97941 A2 1.87743 0.00001 0.00033 -0.00005 0.00028 1.87771 A3 1.92757 -0.00002 -0.00046 -0.00000 -0.00046 1.92711 A4 1.89748 -0.00000 0.00054 -0.00019 0.00036 1.89784 A5 1.92555 0.00000 -0.00011 -0.00000 -0.00011 1.92544 A6 1.85127 0.00001 -0.00064 0.00035 -0.00030 1.85097 A7 2.12251 0.00002 0.00007 0.00011 0.00018 2.12269 A8 2.14433 -0.00003 0.00017 -0.00025 -0.00008 2.14425 A9 2.01634 0.00001 -0.00024 0.00014 -0.00009 2.01624 A10 1.99590 -0.00000 -0.00001 -0.00003 -0.00004 1.99586 A11 1.95139 0.00001 -0.00028 0.00011 -0.00016 1.95123 A12 1.87343 -0.00002 -0.00008 -0.00019 -0.00027 1.87316 A13 1.93424 0.00001 0.00040 0.00002 0.00042 1.93466 A14 1.89610 -0.00001 -0.00051 -0.00013 -0.00064 1.89545 A15 1.94962 -0.00000 0.00022 -0.00005 0.00017 1.94979 A16 1.85440 0.00002 0.00023 0.00023 0.00047 1.85487 D1 -0.27631 -0.00000 0.00367 0.00018 0.00385 -0.27246 D2 2.86941 -0.00000 0.00338 0.00002 0.00340 2.87281 D3 1.82245 0.00000 0.00476 -0.00013 0.00463 1.82708 D4 -1.31501 0.00000 0.00447 -0.00029 0.00418 -1.31084 D5 -2.44780 0.00001 0.00394 0.00025 0.00419 -2.44361 D6 0.69792 0.00001 0.00365 0.00009 0.00374 0.70166 D7 0.03513 0.00000 -0.00027 0.00001 -0.00026 0.03487 D8 -3.11030 0.00000 -0.00000 0.00016 0.00016 -3.11014 D9 2.84352 0.00001 -0.00364 0.00016 -0.00349 2.84004 D10 -1.36189 -0.00002 -0.00447 -0.00006 -0.00453 -1.36643 D11 0.65603 0.00000 -0.00403 0.00012 -0.00391 0.65212 D12 -0.29418 0.00001 -0.00391 0.00001 -0.00391 -0.29809 D13 1.78359 -0.00002 -0.00475 -0.00021 -0.00496 1.77863 D14 -2.48168 0.00000 -0.00430 -0.00003 -0.00433 -2.48601 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006401 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-8.828159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045825 0.032066 0.091923 2 6 0 -0.025685 0.127102 1.565344 3 8 0 1.028313 0.259946 2.281979 4 1 0 1.863074 0.322558 1.767275 5 6 0 -1.296698 0.072271 2.309381 6 1 0 -1.138026 -0.144766 3.367283 7 1 0 -1.772157 1.063934 2.221023 8 1 0 -1.987646 -0.641565 1.848483 9 1 0 1.008028 0.352181 -0.318048 10 1 0 -0.122882 -1.022344 -0.182423 11 1 0 -0.771359 0.599287 -0.367824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478213 0.000000 3 O 2.411132 1.281455 0.000000 4 H 2.488690 1.909552 0.982683 0.000000 5 C 2.592510 1.473795 2.332735 3.215693 0.000000 6 H 3.487228 2.134994 2.456563 3.432932 1.091531 7 H 2.983769 2.087518 2.914231 3.737704 1.103297 8 H 2.770251 2.126101 3.177523 3.970412 1.095170 9 H 1.093793 2.160182 2.601742 2.254008 3.506208 10 H 1.102501 2.094125 3.007124 3.090971 2.963969 11 H 1.095854 2.125117 3.221091 3.402272 2.778696 6 7 8 9 10 6 H 0.000000 7 H 1.782412 0.000000 8 H 1.809811 1.758962 0.000000 9 H 4.293503 3.831827 3.828243 0.000000 10 H 3.794874 3.584580 2.783328 1.785125 0.000000 11 H 3.826106 2.814182 2.816218 1.797152 1.756298 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237243 -0.741850 0.005832 2 6 0 0.004763 0.059708 -0.000485 3 8 0 -0.022444 1.340868 -0.004408 4 1 0 -0.925436 1.727127 0.028368 5 6 0 1.347896 -0.546939 -0.007259 6 1 0 2.114094 0.168185 -0.312183 7 1 0 1.564543 -0.876937 1.022998 8 1 0 1.365122 -1.448739 -0.628432 9 1 0 -2.125784 -0.164425 0.276863 10 1 0 -1.375759 -1.149486 -1.009133 11 1 0 -1.129723 -1.608179 0.668260 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7691896 8.3100757 4.7527438 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2495222025 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000372 0.000016 0.000180 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479333012 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039130 -0.000009730 -0.000023745 2 6 0.000020829 0.000014166 0.000034470 3 8 -0.000007460 -0.000004296 -0.000013276 4 1 0.000002472 0.000003441 0.000000015 5 6 -0.000016181 -0.000024753 -0.000034447 6 1 -0.000007225 0.000003998 0.000006609 7 1 0.000008488 0.000012220 0.000006764 8 1 0.000007616 -0.000001805 0.000009446 9 1 0.000006631 -0.000002745 -0.000001587 10 1 0.000013742 0.000000359 0.000005622 11 1 0.000010218 0.000009146 0.000010129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039130 RMS 0.000015012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023275 RMS 0.000007997 Search for a local minimum. Step number 18 out of a maximum of 50 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 11 12 13 14 15 16 17 18 DE= -1.11D-07 DEPred=-8.83D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.43D-02 DXMaxT set to 4.35D-01 ITU= 0 0 1 0 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00062 0.00104 0.02282 0.03112 0.05403 Eigenvalues --- 0.05695 0.06972 0.07897 0.14279 0.15510 Eigenvalues --- 0.15918 0.16208 0.16301 0.16585 0.16754 Eigenvalues --- 0.22196 0.26631 0.28998 0.31503 0.31985 Eigenvalues --- 0.32082 0.32259 0.32441 0.32867 0.34537 Eigenvalues --- 0.40116 0.65899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.40874428D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.62455 -0.87717 0.25262 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067964 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79342 0.00001 0.00003 0.00001 0.00004 2.79345 R2 2.06697 0.00001 -0.00000 0.00001 0.00001 2.06698 R3 2.08342 -0.00000 -0.00003 -0.00001 -0.00004 2.08339 R4 2.07086 -0.00001 0.00001 0.00000 0.00001 2.07087 R5 2.42160 -0.00001 -0.00001 -0.00003 -0.00004 2.42156 R6 2.78507 0.00000 -0.00000 0.00003 0.00002 2.78509 R7 1.85700 0.00000 -0.00001 0.00001 0.00001 1.85701 R8 2.06269 0.00000 0.00002 0.00001 0.00003 2.06273 R9 2.08493 0.00001 0.00003 0.00000 0.00003 2.08496 R10 2.06957 -0.00001 -0.00005 -0.00000 -0.00006 2.06951 A1 1.97941 -0.00000 0.00001 0.00001 0.00002 1.97943 A2 1.87771 -0.00000 0.00005 0.00000 0.00005 1.87776 A3 1.92711 -0.00001 -0.00010 -0.00006 -0.00016 1.92695 A4 1.89784 -0.00000 0.00002 -0.00001 0.00001 1.89785 A5 1.92544 0.00000 -0.00003 -0.00001 -0.00004 1.92541 A6 1.85097 0.00002 0.00006 0.00007 0.00012 1.85109 A7 2.12269 0.00000 0.00005 0.00000 0.00005 2.12274 A8 2.14425 -0.00002 -0.00008 -0.00005 -0.00013 2.14412 A9 2.01624 0.00002 0.00003 0.00004 0.00008 2.01632 A10 1.99586 0.00000 0.00000 0.00000 0.00001 1.99587 A11 1.95123 0.00001 -0.00001 0.00004 0.00003 1.95126 A12 1.87316 -0.00001 -0.00013 -0.00001 -0.00014 1.87302 A13 1.93466 0.00000 0.00014 -0.00001 0.00013 1.93479 A14 1.89545 -0.00001 -0.00020 -0.00003 -0.00023 1.89522 A15 1.94979 -0.00001 0.00001 -0.00001 -0.00000 1.94979 A16 1.85487 0.00001 0.00019 0.00002 0.00021 1.85508 D1 -0.27246 0.00000 0.00133 -0.00003 0.00130 -0.27116 D2 2.87281 0.00000 0.00117 -0.00001 0.00117 2.87397 D3 1.82708 -0.00001 0.00140 -0.00003 0.00136 1.82844 D4 -1.31084 -0.00001 0.00124 -0.00001 0.00123 -1.30961 D5 -2.44361 0.00001 0.00144 0.00002 0.00145 -2.44215 D6 0.70166 0.00001 0.00128 0.00004 0.00132 0.70298 D7 0.03487 0.00000 0.00001 0.00000 0.00001 0.03489 D8 -3.11014 0.00000 0.00016 -0.00002 0.00014 -3.11000 D9 2.84004 0.00000 -0.00066 -0.00001 -0.00066 2.83937 D10 -1.36643 -0.00001 -0.00099 -0.00003 -0.00102 -1.36745 D11 0.65212 0.00000 -0.00077 -0.00001 -0.00078 0.65134 D12 -0.29809 0.00000 -0.00081 0.00002 -0.00079 -0.29888 D13 1.77863 -0.00001 -0.00114 -0.00000 -0.00114 1.77749 D14 -2.48601 0.00000 -0.00092 0.00001 -0.00090 -2.48691 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.084484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045842 0.031844 0.091930 2 6 0 -0.025634 0.127140 1.565354 3 8 0 1.028287 0.260595 2.281955 4 1 0 1.863024 0.323496 1.767242 5 6 0 -1.296705 0.072034 2.309299 6 1 0 -1.138126 -0.145421 3.367147 7 1 0 -1.771855 1.063915 2.221522 8 1 0 -1.987754 -0.641477 1.848123 9 1 0 1.008327 0.351086 -0.318074 10 1 0 -0.123807 -1.022416 -0.182332 11 1 0 -0.770813 0.599874 -0.367769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478232 0.000000 3 O 2.411169 1.281435 0.000000 4 H 2.488751 1.909540 0.982686 0.000000 5 C 2.592445 1.473809 2.332786 3.215734 0.000000 6 H 3.487155 2.135038 2.456794 3.433145 1.091547 7 H 2.984017 2.087437 2.913721 3.737237 1.103314 8 H 2.770035 2.126181 3.177806 3.970669 1.095139 9 H 1.093799 2.160215 2.601680 2.253844 3.506299 10 H 1.102481 2.094165 3.007682 3.091896 2.963399 11 H 1.095859 2.125025 3.220700 3.401728 2.778825 6 7 8 9 10 6 H 0.000000 7 H 1.782291 0.000000 8 H 1.809798 1.759090 0.000000 9 H 4.293558 3.832374 3.828067 0.000000 10 H 3.794307 3.584321 2.782474 1.785122 0.000000 11 H 3.826222 2.814578 2.816394 1.797138 1.756367 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237203 -0.741913 0.005814 2 6 0 0.004753 0.059757 -0.000552 3 8 0 -0.022488 1.340897 -0.004415 4 1 0 -0.925489 1.727136 0.028454 5 6 0 1.347868 -0.546961 -0.007280 6 1 0 2.114050 0.167913 -0.312890 7 1 0 1.564792 -0.875895 1.023276 8 1 0 1.364994 -1.449237 -0.627711 9 1 0 -2.125981 -0.164295 0.275677 10 1 0 -1.375049 -1.150693 -1.008761 11 1 0 -1.129924 -1.607407 0.669379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7686732 8.3103719 4.7527365 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2493623335 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000014 -0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479333028 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008638 -0.000000068 -0.000005050 2 6 0.000001141 0.000000907 0.000007065 3 8 0.000000639 -0.000000584 -0.000001562 4 1 -0.000000831 0.000000727 0.000000970 5 6 0.000001092 -0.000003143 -0.000004132 6 1 -0.000000761 0.000000156 -0.000000345 7 1 0.000000627 0.000001768 0.000000115 8 1 0.000000741 -0.000000515 0.000000769 9 1 0.000000983 -0.000000308 0.000000434 10 1 0.000002670 -0.000000083 0.000000859 11 1 0.000002339 0.000001143 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008638 RMS 0.000002510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003925 RMS 0.000001349 Search for a local minimum. Step number 19 out of a maximum of 50 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 11 12 13 14 15 16 17 18 19 DE= -1.57D-08 DEPred=-1.08D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.92D-03 DXMaxT set to 4.35D-01 ITU= 0 0 0 1 0 1 1 1 -1 1 1 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00067 0.00103 0.02285 0.03061 0.05465 Eigenvalues --- 0.05684 0.06613 0.07015 0.13991 0.15108 Eigenvalues --- 0.15554 0.15934 0.16296 0.16319 0.16670 Eigenvalues --- 0.20906 0.25476 0.29051 0.31501 0.31859 Eigenvalues --- 0.32029 0.32149 0.32260 0.32732 0.34669 Eigenvalues --- 0.40087 0.66306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.83357316D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.02364 -0.02364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79345 0.00000 0.00000 0.00001 0.00001 2.79347 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.08339 -0.00000 -0.00000 -0.00000 -0.00000 2.08339 R4 2.07087 -0.00000 0.00000 -0.00001 -0.00001 2.07087 R5 2.42156 -0.00000 -0.00000 -0.00000 -0.00000 2.42156 R6 2.78509 -0.00000 0.00000 -0.00001 -0.00001 2.78508 R7 1.85701 -0.00000 0.00000 -0.00000 -0.00000 1.85700 R8 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06272 R9 2.08496 0.00000 0.00000 0.00000 0.00000 2.08497 R10 2.06951 -0.00000 -0.00000 -0.00000 -0.00000 2.06951 A1 1.97943 -0.00000 0.00000 -0.00001 -0.00001 1.97942 A2 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A3 1.92695 0.00000 -0.00000 0.00001 0.00001 1.92696 A4 1.89785 -0.00000 0.00000 -0.00002 -0.00001 1.89784 A5 1.92541 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A6 1.85109 0.00000 0.00000 0.00003 0.00003 1.85113 A7 2.12274 0.00000 0.00000 0.00001 0.00001 2.12275 A8 2.14412 -0.00000 -0.00000 -0.00002 -0.00002 2.14410 A9 2.01632 0.00000 0.00000 0.00001 0.00001 2.01633 A10 1.99587 0.00000 0.00000 0.00000 0.00000 1.99587 A11 1.95126 0.00000 0.00000 0.00001 0.00001 1.95126 A12 1.87302 -0.00000 -0.00000 -0.00001 -0.00002 1.87300 A13 1.93479 0.00000 0.00000 0.00000 0.00001 1.93479 A14 1.89522 -0.00000 -0.00001 -0.00000 -0.00001 1.89521 A15 1.94979 -0.00000 -0.00000 -0.00000 -0.00000 1.94979 A16 1.85508 0.00000 0.00000 0.00001 0.00001 1.85509 D1 -0.27116 0.00000 0.00003 0.00003 0.00006 -0.27110 D2 2.87397 0.00000 0.00003 0.00003 0.00006 2.87403 D3 1.82844 -0.00000 0.00003 0.00000 0.00003 1.82848 D4 -1.30961 -0.00000 0.00003 -0.00000 0.00003 -1.30958 D5 -2.44215 0.00000 0.00003 0.00004 0.00008 -2.44208 D6 0.70298 0.00000 0.00003 0.00004 0.00007 0.70305 D7 0.03489 0.00000 0.00000 0.00002 0.00002 0.03491 D8 -3.11000 0.00000 0.00000 0.00002 0.00002 -3.10998 D9 2.83937 0.00000 -0.00002 0.00004 0.00003 2.83940 D10 -1.36745 -0.00000 -0.00002 0.00004 0.00001 -1.36744 D11 0.65134 0.00000 -0.00002 0.00004 0.00002 0.65136 D12 -0.29888 0.00000 -0.00002 0.00004 0.00002 -0.29885 D13 1.77749 -0.00000 -0.00003 0.00003 0.00001 1.77749 D14 -2.48691 0.00000 -0.00002 0.00004 0.00002 -2.48689 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-3.043719D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2814 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4738 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9827 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1033 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4131 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.5877 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.4062 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.7389 -DE/DX = 0.0 ! ! A5 A(9,1,11) 110.3177 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.0598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6241 -DE/DX = 0.0 ! ! A8 A(1,2,5) 122.8489 -DE/DX = 0.0 ! ! A9 A(3,2,5) 115.5266 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3549 -DE/DX = 0.0 ! ! A11 A(2,5,6) 111.7988 -DE/DX = 0.0 ! ! A12 A(2,5,7) 107.3161 -DE/DX = 0.0 ! ! A13 A(2,5,8) 110.8551 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5881 -DE/DX = 0.0 ! ! A15 A(6,5,8) 111.7149 -DE/DX = 0.0 ! ! A16 A(7,5,8) 106.2881 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -15.5364 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 164.6665 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 104.762 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -75.0351 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -139.9251 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 40.2778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.9989 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -178.19 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 162.6842 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -78.349 -DE/DX = 0.0 ! ! D11 D(1,2,5,8) 37.319 -DE/DX = 0.0 ! ! D12 D(3,2,5,6) -17.1243 -DE/DX = 0.0 ! ! D13 D(3,2,5,7) 101.8425 -DE/DX = 0.0 ! ! D14 D(3,2,5,8) -142.4895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045842 0.031844 0.091930 2 6 0 -0.025634 0.127140 1.565354 3 8 0 1.028287 0.260595 2.281955 4 1 0 1.863024 0.323496 1.767242 5 6 0 -1.296705 0.072034 2.309299 6 1 0 -1.138126 -0.145421 3.367147 7 1 0 -1.771855 1.063915 2.221522 8 1 0 -1.987754 -0.641477 1.848123 9 1 0 1.008327 0.351086 -0.318074 10 1 0 -0.123807 -1.022416 -0.182332 11 1 0 -0.770813 0.599874 -0.367769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478232 0.000000 3 O 2.411169 1.281435 0.000000 4 H 2.488751 1.909540 0.982686 0.000000 5 C 2.592445 1.473809 2.332786 3.215734 0.000000 6 H 3.487155 2.135038 2.456794 3.433145 1.091547 7 H 2.984017 2.087437 2.913721 3.737237 1.103314 8 H 2.770035 2.126181 3.177806 3.970669 1.095139 9 H 1.093799 2.160215 2.601680 2.253844 3.506299 10 H 1.102481 2.094165 3.007682 3.091896 2.963399 11 H 1.095859 2.125025 3.220700 3.401728 2.778825 6 7 8 9 10 6 H 0.000000 7 H 1.782291 0.000000 8 H 1.809798 1.759090 0.000000 9 H 4.293558 3.832374 3.828067 0.000000 10 H 3.794307 3.584321 2.782474 1.785122 0.000000 11 H 3.826222 2.814578 2.816394 1.797138 1.756367 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237203 -0.741913 0.005814 2 6 0 0.004753 0.059757 -0.000552 3 8 0 -0.022488 1.340897 -0.004415 4 1 0 -0.925489 1.727136 0.028454 5 6 0 1.347868 -0.546961 -0.007280 6 1 0 2.114050 0.167913 -0.312890 7 1 0 1.564792 -0.875895 1.023276 8 1 0 1.364994 -1.449237 -0.627711 9 1 0 -2.125981 -0.164295 0.275677 10 1 0 -1.375049 -1.150693 -1.008761 11 1 0 -1.129924 -1.607407 0.669379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7686732 8.3103719 4.7527365 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.47934 -10.56765 -10.41861 -10.40518 -1.37008 Alpha occ. eigenvalues -- -1.03241 -0.95065 -0.87495 -0.74779 -0.71119 Alpha occ. eigenvalues -- -0.70780 -0.63088 -0.62068 -0.61098 -0.60824 Alpha occ. eigenvalues -- -0.59685 Alpha virt. eigenvalues -- -0.29833 -0.15810 -0.08458 -0.07192 -0.04295 Alpha virt. eigenvalues -- -0.03765 -0.02797 -0.00454 -0.00237 0.06317 Alpha virt. eigenvalues -- 0.12571 0.28277 0.30639 0.33361 0.34501 Alpha virt. eigenvalues -- 0.36299 0.40816 0.46058 0.48468 0.52403 Alpha virt. eigenvalues -- 0.54280 0.59595 0.63917 0.66163 0.69109 Alpha virt. eigenvalues -- 0.70210 0.72007 0.72311 0.75017 0.77347 Alpha virt. eigenvalues -- 0.90910 1.11886 1.13240 1.13833 1.18309 Alpha virt. eigenvalues -- 1.27664 1.46035 1.53150 1.54438 1.60553 Alpha virt. eigenvalues -- 1.69283 1.72329 1.84542 1.88609 1.92226 Alpha virt. eigenvalues -- 2.00072 2.06726 2.12096 2.17302 2.24085 Alpha virt. eigenvalues -- 2.25660 2.47598 2.63418 2.65775 3.63449 Alpha virt. eigenvalues -- 3.84220 4.03892 4.21160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247524 0.366523 -0.053802 -0.005079 -0.071019 0.003758 2 C 0.366523 4.514718 0.417716 -0.021001 0.373172 -0.022908 3 O -0.053802 0.417716 7.876376 0.239089 -0.064417 -0.000104 4 H -0.005079 -0.021001 0.239089 0.290794 0.006695 -0.000144 5 C -0.071019 0.373172 -0.064417 0.006695 5.219686 0.363411 6 H 0.003758 -0.022908 -0.000104 -0.000144 0.363411 0.425453 7 H -0.000807 -0.016234 -0.000443 -0.000224 0.348362 -0.013670 8 H -0.000243 -0.027584 0.001868 -0.000183 0.367192 -0.016533 9 H 0.362293 -0.024946 -0.002866 0.006300 0.003731 -0.000106 10 H 0.348825 -0.016839 -0.000011 0.000071 -0.001447 -0.000166 11 H 0.361787 -0.023015 0.001797 -0.000004 -0.000508 0.000049 7 8 9 10 11 1 C -0.000807 -0.000243 0.362293 0.348825 0.361787 2 C -0.016234 -0.027584 -0.024946 -0.016839 -0.023015 3 O -0.000443 0.001868 -0.002866 -0.000011 0.001797 4 H -0.000224 -0.000183 0.006300 0.000071 -0.000004 5 C 0.348362 0.367192 0.003731 -0.001447 -0.000508 6 H -0.013670 -0.016533 -0.000106 -0.000166 0.000049 7 H 0.430961 -0.017380 -0.000156 0.000197 0.000292 8 H -0.017380 0.440249 0.000106 0.000291 -0.000100 9 H -0.000156 0.000106 0.458955 -0.016067 -0.017574 10 H 0.000197 0.000291 -0.016067 0.423468 -0.015144 11 H 0.000292 -0.000100 -0.017574 -0.015144 0.426203 Mulliken charges: 1 1 C -0.559761 2 C 0.480398 3 O -0.415205 4 H 0.483684 5 C -0.544858 6 H 0.260958 7 H 0.269101 8 H 0.252317 9 H 0.230328 10 H 0.276821 11 H 0.266216 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213604 2 C 0.480398 3 O 0.068480 5 C 0.237518 Electronic spatial extent (au): = 289.1536 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5706 Y= -0.3481 Z= 0.0746 Tot= 1.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9263 YY= -16.7469 ZZ= -21.9257 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9400 YY= 1.1194 ZZ= -4.0594 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1068 YYY= 8.4648 ZZZ= 0.1060 XYY= -7.2395 XXY= 1.8353 XXZ= 0.1775 XZZ= -0.0796 YZZ= -0.7072 YYZ= 0.0676 XYZ= -0.9264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8447 YYYY= -111.0230 ZZZZ= -30.1273 XXXY= -4.1936 XXXZ= -1.2711 YYYX= -12.7981 YYYZ= 0.3569 ZZZX= 3.2441 ZZZY= 0.1961 XXYY= -41.8362 XXZZ= -33.1271 YYZZ= -24.1385 XXYZ= -0.0847 YYXZ= -0.8556 ZZXY= -0.5209 N-N= 1.282493623335D+02 E-N=-6.986334863446D+02 KE= 1.916279880526D+02 B after Tr= 0.014202 -0.054380 -0.034356 Rot= 0.999333 -0.019312 -0.011967 0.028581 Ang= -4.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,2,B4,3,A3,4,D2,0 H,5,B5,2,A4,3,D3,0 H,5,B6,2,A5,3,D4,0 H,5,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.47823188 B2=1.28143512 B3=0.98268622 B4=1.47380857 B5=1.0915474 B6=1.1033135 B7=1.09513877 B8=1.09379861 B9=1.1024812 B10=1.09585873 A1=121.62413557 A2=114.35487668 A3=115.52663642 A4=111.79877169 A5=107.316118 A6=110.85513035 A7=113.41308369 A8=107.5877045 A9=110.40622979 D1=1.9989159 D2=-178.18998751 D3=-17.12433626 D4=101.84248075 D5=-142.48954462 D6=-15.53639235 D7=104.76201097 D8=-139.92506437 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H7O1(1+)\BESSELMAN\27-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7O(+1) proton ated acetone\\1,1\C,0.0458424997,0.0318440411,0.0919298326\C,-0.025633 7607,0.1271401944,1.5653541719\O,1.0282871666,0.2605952032,2.281954758 3\H,1.8630244506,0.3234956489,1.7672418237\C,-1.2967047102,0.072033661 6,2.3092988075\H,-1.1381264735,-0.1454207039,3.367146748\H,-1.77185529 98,1.0639146225,2.2215220518\H,-1.9877541433,-0.6414766135,1.848123475 6\H,1.0083272086,0.3510855365,-0.3180743653\H,-0.1238073679,-1.0224158 459,-0.182332487\H,-0.7708129314,0.5998735225,-0.3677687349\\Version=E S64L-G16RevC.01\State=1-A\HF=-193.479333\RMSD=7.736e-09\RMSF=2.510e-06 \Dipole=0.2456324,0.0067448,-0.5840149\Quadrupole=3.4768566,-2.9550728 ,-0.5217839,0.3581035,-1.436281,0.3008316\PG=C01 [X(C3H7O1)]\\@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 13 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 27 05:20:09 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/556434/Gau-1161.chk" ---------------------------- C3H7O(+1) protonated acetone ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0458424997,0.0318440411,0.0919298326 C,0,-0.0256337607,0.1271401944,1.5653541719 O,0,1.0282871666,0.2605952032,2.2819547583 H,0,1.8630244506,0.3234956489,1.7672418237 C,0,-1.2967047102,0.0720336616,2.3092988075 H,0,-1.1381264735,-0.1454207039,3.367146748 H,0,-1.7718552998,1.0639146225,2.2215220518 H,0,-1.9877541433,-0.6414766135,1.8481234756 H,0,1.0083272086,0.3510855365,-0.3180743653 H,0,-0.1238073679,-1.0224158459,-0.182332487 H,0,-0.7708129314,0.5998735225,-0.3677687349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2814 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4738 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9827 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1033 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.4131 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.5877 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.4062 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 108.7389 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 110.3177 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.0598 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6241 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 122.8489 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 115.5266 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.3549 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 111.7988 calculate D2E/DX2 analytically ! ! A12 A(2,5,7) 107.3161 calculate D2E/DX2 analytically ! ! A13 A(2,5,8) 110.8551 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 108.5881 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 111.7149 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 106.2881 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -15.5364 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) 164.6665 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 104.762 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -75.0351 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -139.9251 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 40.2778 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 1.9989 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) -178.19 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 162.6842 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -78.349 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,8) 37.319 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,6) -17.1243 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,7) 101.8425 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,8) -142.4895 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 0.045842 0.031844 0.091930 2 6 0 -0.025634 0.127140 1.565354 3 8 0 1.028287 0.260595 2.281955 4 1 0 1.863024 0.323496 1.767242 5 6 0 -1.296705 0.072034 2.309299 6 1 0 -1.138126 -0.145421 3.367147 7 1 0 -1.771855 1.063915 2.221522 8 1 0 -1.987754 -0.641477 1.848123 9 1 0 1.008327 0.351086 -0.318074 10 1 0 -0.123807 -1.022416 -0.182332 11 1 0 -0.770813 0.599874 -0.367769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478232 0.000000 3 O 2.411169 1.281435 0.000000 4 H 2.488751 1.909540 0.982686 0.000000 5 C 2.592445 1.473809 2.332786 3.215734 0.000000 6 H 3.487155 2.135038 2.456794 3.433145 1.091547 7 H 2.984017 2.087437 2.913721 3.737237 1.103314 8 H 2.770035 2.126181 3.177806 3.970669 1.095139 9 H 1.093799 2.160215 2.601680 2.253844 3.506299 10 H 1.102481 2.094165 3.007682 3.091896 2.963399 11 H 1.095859 2.125025 3.220700 3.401728 2.778825 6 7 8 9 10 6 H 0.000000 7 H 1.782291 0.000000 8 H 1.809798 1.759090 0.000000 9 H 4.293558 3.832374 3.828067 0.000000 10 H 3.794307 3.584321 2.782474 1.785122 0.000000 11 H 3.826222 2.814578 2.816394 1.797138 1.756367 11 11 H 0.000000 Stoichiometry C3H7O(1+) Framework group C1[X(C3H7O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237203 -0.741913 0.005814 2 6 0 0.004753 0.059757 -0.000552 3 8 0 -0.022488 1.340897 -0.004415 4 1 0 -0.925489 1.727136 0.028454 5 6 0 1.347868 -0.546961 -0.007280 6 1 0 2.114050 0.167913 -0.312890 7 1 0 1.564792 -0.875895 1.023276 8 1 0 1.364994 -1.449237 -0.627711 9 1 0 -2.125981 -0.164295 0.275677 10 1 0 -1.375049 -1.150693 -1.008761 11 1 0 -1.129924 -1.607407 0.669379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7686732 8.3103719 4.7527365 Standard basis: 6-31G(d) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.2493623335 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 74 RedAO= T EigKep= 4.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/556434/Gau-1161.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14624760. 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) = -193.479333028 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 74 NOA= 16 NOB= 16 NVA= 58 NVB= 58 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=14593409. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.58D-15 2.78D-09 XBig12= 2.88D+01 2.97D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.58D-15 2.78D-09 XBig12= 1.69D+00 2.78D-01. 33 vectors produced by pass 2 Test12= 2.58D-15 2.78D-09 XBig12= 4.98D-03 1.62D-02. 33 vectors produced by pass 3 Test12= 2.58D-15 2.78D-09 XBig12= 7.07D-06 5.64D-04. 33 vectors produced by pass 4 Test12= 2.58D-15 2.78D-09 XBig12= 4.25D-09 9.26D-06. 10 vectors produced by pass 5 Test12= 2.58D-15 2.78D-09 XBig12= 1.77D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 2.58D-15 2.78D-09 XBig12= 7.26D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 177 with 36 vectors. Isotropic polarizability for W= 0.000000 33.45 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.47934 -10.56765 -10.41861 -10.40518 -1.37008 Alpha occ. eigenvalues -- -1.03241 -0.95065 -0.87495 -0.74779 -0.71119 Alpha occ. eigenvalues -- -0.70780 -0.63088 -0.62068 -0.61098 -0.60824 Alpha occ. eigenvalues -- -0.59685 Alpha virt. eigenvalues -- -0.29833 -0.15810 -0.08458 -0.07192 -0.04295 Alpha virt. eigenvalues -- -0.03765 -0.02797 -0.00454 -0.00237 0.06317 Alpha virt. eigenvalues -- 0.12571 0.28277 0.30639 0.33361 0.34501 Alpha virt. eigenvalues -- 0.36299 0.40816 0.46058 0.48468 0.52403 Alpha virt. eigenvalues -- 0.54280 0.59595 0.63917 0.66163 0.69109 Alpha virt. eigenvalues -- 0.70210 0.72007 0.72311 0.75017 0.77347 Alpha virt. eigenvalues -- 0.90910 1.11886 1.13240 1.13833 1.18309 Alpha virt. eigenvalues -- 1.27664 1.46035 1.53150 1.54438 1.60553 Alpha virt. eigenvalues -- 1.69283 1.72329 1.84542 1.88609 1.92226 Alpha virt. eigenvalues -- 2.00072 2.06726 2.12096 2.17302 2.24085 Alpha virt. eigenvalues -- 2.25660 2.47598 2.63418 2.65775 3.63449 Alpha virt. eigenvalues -- 3.84220 4.03892 4.21160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247525 0.366523 -0.053802 -0.005079 -0.071019 0.003758 2 C 0.366523 4.514717 0.417716 -0.021001 0.373172 -0.022908 3 O -0.053802 0.417716 7.876376 0.239089 -0.064417 -0.000104 4 H -0.005079 -0.021001 0.239089 0.290794 0.006695 -0.000144 5 C -0.071019 0.373172 -0.064417 0.006695 5.219687 0.363411 6 H 0.003758 -0.022908 -0.000104 -0.000144 0.363411 0.425453 7 H -0.000807 -0.016234 -0.000443 -0.000224 0.348362 -0.013670 8 H -0.000243 -0.027584 0.001868 -0.000183 0.367192 -0.016533 9 H 0.362293 -0.024946 -0.002866 0.006300 0.003731 -0.000106 10 H 0.348825 -0.016839 -0.000011 0.000071 -0.001447 -0.000166 11 H 0.361787 -0.023015 0.001797 -0.000004 -0.000508 0.000049 7 8 9 10 11 1 C -0.000807 -0.000243 0.362293 0.348825 0.361787 2 C -0.016234 -0.027584 -0.024946 -0.016839 -0.023015 3 O -0.000443 0.001868 -0.002866 -0.000011 0.001797 4 H -0.000224 -0.000183 0.006300 0.000071 -0.000004 5 C 0.348362 0.367192 0.003731 -0.001447 -0.000508 6 H -0.013670 -0.016533 -0.000106 -0.000166 0.000049 7 H 0.430961 -0.017380 -0.000156 0.000197 0.000292 8 H -0.017380 0.440249 0.000106 0.000291 -0.000100 9 H -0.000156 0.000106 0.458955 -0.016067 -0.017574 10 H 0.000197 0.000291 -0.016067 0.423468 -0.015144 11 H 0.000292 -0.000100 -0.017574 -0.015144 0.426203 Mulliken charges: 1 1 C -0.559761 2 C 0.480399 3 O -0.415205 4 H 0.483684 5 C -0.544858 6 H 0.260958 7 H 0.269101 8 H 0.252317 9 H 0.230328 10 H 0.276821 11 H 0.266216 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213604 2 C 0.480399 3 O 0.068480 5 C 0.237518 APT charges: 1 1 C -0.223944 2 C 0.977067 3 O -0.562802 4 H 0.391852 5 C -0.236899 6 H 0.097990 7 H 0.130024 8 H 0.109437 9 H 0.065470 10 H 0.131726 11 H 0.120081 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093332 2 C 0.977067 3 O -0.170950 5 C 0.100551 Electronic spatial extent (au): = 289.1536 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5706 Y= -0.3481 Z= 0.0746 Tot= 1.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9263 YY= -16.7469 ZZ= -21.9257 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9400 YY= 1.1194 ZZ= -4.0594 XY= -3.1487 XZ= 0.3033 YZ= 0.1161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1068 YYY= 8.4648 ZZZ= 0.1060 XYY= -7.2395 XXY= 1.8353 XXZ= 0.1774 XZZ= -0.0796 YZZ= -0.7072 YYZ= 0.0676 XYZ= -0.9264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8447 YYYY= -111.0230 ZZZZ= -30.1273 XXXY= -4.1936 XXXZ= -1.2711 YYYX= -12.7981 YYYZ= 0.3569 ZZZX= 3.2441 ZZZY= 0.1961 XXYY= -41.8362 XXZZ= -33.1271 YYZZ= -24.1385 XXYZ= -0.0847 YYXZ= -0.8556 ZZXY= -0.5209 N-N= 1.282493623335D+02 E-N=-6.986334855910D+02 KE= 1.916279879550D+02 Exact polarizability: 38.045 -1.521 37.455 0.531 0.051 24.841 Approx polarizability: 47.393 -1.927 55.479 1.281 0.015 35.051 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2111 0.0003 0.0013 0.0014 3.4829 4.5184 Low frequencies --- 98.3342 122.3693 393.6726 Diagonal vibrational polarizability: 4.7345697 10.3577195 13.2231509 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 -- 98.3331 122.3693 393.6726 Red. masses -- 1.1072 1.0170 2.2170 Frc consts -- 0.0063 0.0090 0.2024 IR Inten -- 2.6885 1.1174 0.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.00 -0.00 -0.02 0.16 -0.09 0.00 2 6 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.13 -0.00 3 8 0.01 0.00 0.07 -0.00 -0.00 -0.01 -0.01 0.13 0.00 4 1 0.01 0.01 0.10 -0.00 -0.00 0.00 -0.01 0.13 -0.00 5 6 -0.01 -0.01 -0.03 -0.00 -0.00 0.02 -0.14 -0.12 -0.00 6 1 -0.06 -0.10 -0.41 -0.04 -0.09 -0.29 0.09 -0.37 -0.01 7 1 0.18 0.44 0.07 0.12 0.37 0.12 -0.26 -0.18 0.00 8 1 -0.08 -0.24 0.32 -0.06 -0.21 0.33 -0.42 -0.14 0.03 9 1 -0.06 0.06 -0.36 0.06 -0.08 0.36 -0.01 -0.37 0.02 10 1 0.20 -0.33 0.07 -0.20 0.40 -0.16 0.29 -0.13 -0.00 11 1 -0.10 0.20 0.24 0.11 -0.25 -0.37 0.44 -0.08 -0.02 4 5 6 A A A Frequencies -- 481.9653 512.5118 728.6120 Red. masses -- 1.9303 2.7230 1.1264 Frc consts -- 0.2642 0.4214 0.3523 IR Inten -- 3.6525 12.9218 98.7217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 -0.08 -0.15 -0.01 0.03 0.01 0.04 2 6 0.03 0.00 0.25 -0.13 -0.01 0.12 0.00 -0.01 0.01 3 8 -0.07 -0.00 -0.07 0.22 0.00 -0.04 -0.00 -0.01 -0.07 4 1 -0.12 -0.10 -0.19 0.37 0.36 -0.07 0.03 -0.02 0.83 5 6 0.03 -0.05 -0.02 -0.10 0.13 -0.01 -0.02 0.00 -0.03 6 1 -0.05 -0.07 -0.28 -0.31 0.32 -0.08 0.03 0.02 0.14 7 1 0.43 -0.21 -0.17 0.15 0.10 -0.08 -0.25 0.10 0.06 8 1 -0.28 0.04 -0.16 -0.00 0.20 -0.10 0.14 -0.05 0.07 9 1 -0.04 0.06 -0.28 -0.24 -0.36 -0.10 -0.04 0.01 -0.17 10 1 0.38 0.25 -0.16 0.19 -0.07 -0.08 0.27 0.18 -0.07 11 1 -0.27 -0.08 -0.14 0.03 -0.21 -0.10 -0.15 -0.09 -0.08 7 8 9 A A A Frequencies -- 832.6003 940.6229 958.0393 Red. masses -- 3.2839 1.2854 1.4679 Frc consts -- 1.3413 0.6701 0.7938 IR Inten -- 8.5036 25.4688 15.4283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.15 -0.01 0.03 0.06 -0.08 -0.01 0.11 0.05 2 6 0.00 0.09 0.00 -0.03 -0.00 -0.01 -0.08 -0.00 -0.03 3 8 -0.02 0.17 -0.03 -0.01 -0.02 -0.04 -0.02 0.00 0.02 4 1 -0.00 0.19 0.38 0.02 -0.00 0.49 -0.01 0.05 -0.20 5 6 0.26 -0.10 0.02 -0.02 -0.03 0.10 0.05 -0.12 -0.01 6 1 0.38 -0.24 -0.04 -0.25 0.11 -0.17 -0.19 0.18 0.08 7 1 0.28 -0.16 -0.00 0.48 -0.14 -0.06 0.12 0.11 0.04 8 1 0.11 -0.09 -0.01 -0.11 0.15 -0.16 0.53 -0.07 -0.06 9 1 -0.31 -0.26 0.01 0.04 -0.04 0.17 -0.31 -0.31 -0.05 10 1 -0.25 -0.17 -0.00 -0.22 -0.20 0.07 0.41 0.06 0.00 11 1 -0.16 -0.13 0.01 0.38 0.21 0.08 0.36 -0.00 -0.16 10 11 12 A A A Frequencies -- 1087.4475 1108.3592 1167.6560 Red. masses -- 1.5382 1.9308 1.4812 Frc consts -- 1.0717 1.3975 1.1899 IR Inten -- 0.4164 38.5141 107.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 0.00 -0.03 0.02 -0.13 0.07 0.01 -0.04 2 6 -0.00 -0.00 -0.00 0.05 0.01 0.21 -0.13 -0.01 0.06 3 8 -0.01 0.11 0.00 0.01 0.02 -0.04 -0.06 -0.05 -0.01 4 1 -0.01 0.12 -0.03 -0.11 -0.27 -0.00 0.31 0.80 -0.01 5 6 -0.06 -0.12 -0.00 -0.03 -0.03 -0.12 0.08 -0.00 -0.04 6 1 -0.40 0.29 0.08 0.01 0.12 0.30 0.23 -0.13 0.06 7 1 0.21 0.14 0.03 -0.31 0.23 0.05 -0.10 -0.02 -0.00 8 1 0.42 -0.04 -0.10 0.30 -0.20 0.15 0.04 -0.09 0.08 9 1 0.34 0.34 -0.06 -0.00 -0.13 0.31 0.23 0.19 0.07 10 1 -0.22 0.09 -0.03 -0.26 -0.29 0.06 -0.06 -0.01 -0.00 11 1 -0.37 -0.08 0.09 0.26 0.25 0.15 0.08 0.10 0.07 13 14 15 A A A Frequencies -- 1389.2168 1401.8415 1434.1834 Red. masses -- 1.1663 1.1734 1.1262 Frc consts -- 1.3262 1.3586 1.3649 IR Inten -- 27.1779 89.9217 68.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 -0.06 -0.07 -0.02 0.02 -0.02 0.03 2 6 -0.08 -0.00 -0.01 0.00 0.03 -0.00 0.01 0.06 0.00 3 8 0.03 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.05 0.00 4 1 -0.09 -0.25 0.01 -0.01 -0.03 -0.01 0.03 0.01 -0.02 5 6 -0.04 0.05 -0.01 0.05 -0.05 0.02 -0.03 -0.02 -0.03 6 1 0.22 -0.18 0.10 -0.13 0.08 -0.15 0.22 -0.08 0.46 7 1 0.32 -0.30 -0.19 -0.28 0.29 0.19 0.35 0.39 0.02 8 1 0.27 -0.17 0.30 -0.19 0.20 -0.34 -0.14 0.07 -0.14 9 1 0.13 0.16 0.06 0.11 0.11 0.15 -0.16 -0.07 -0.40 10 1 0.20 0.34 -0.19 0.26 0.37 -0.23 -0.35 0.24 -0.03 11 1 0.19 0.21 0.29 0.18 0.27 0.37 0.15 0.04 0.06 16 17 18 A A A Frequencies -- 1449.4384 1465.2224 1488.5689 Red. masses -- 1.3292 1.2149 1.2273 Frc consts -- 1.6452 1.5367 1.6022 IR Inten -- 114.3240 32.6824 51.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.02 -0.03 -0.02 0.01 -0.05 -0.01 0.03 2 6 0.12 0.00 -0.04 0.12 -0.02 -0.02 -0.05 -0.07 0.01 3 8 -0.03 -0.02 0.00 -0.04 -0.00 0.00 0.02 0.06 -0.00 4 1 0.10 0.29 0.01 0.10 0.30 -0.00 -0.08 -0.16 0.01 5 6 -0.07 -0.00 -0.01 0.01 0.01 -0.02 0.05 -0.01 -0.02 6 1 0.09 -0.02 0.37 -0.34 0.41 0.09 -0.02 0.18 0.23 7 1 0.37 0.19 -0.04 -0.06 -0.32 -0.10 0.00 0.09 0.02 8 1 -0.09 0.01 -0.02 -0.22 -0.28 0.37 -0.36 -0.06 0.05 9 1 0.12 0.06 0.47 -0.15 -0.10 -0.18 0.24 0.50 -0.19 10 1 0.51 -0.20 -0.01 -0.09 0.24 -0.08 0.12 -0.18 0.06 11 1 -0.13 -0.04 -0.05 0.18 0.12 0.15 0.45 -0.19 -0.29 19 20 21 A A A Frequencies -- 1504.4903 1614.4632 3024.0186 Red. masses -- 1.3817 3.6338 1.0503 Frc consts -- 1.8426 5.5804 5.6590 IR Inten -- 76.3613 96.0273 52.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.02 -0.03 -0.05 0.01 -0.01 -0.02 -0.02 2 6 0.12 0.01 0.03 -0.04 0.41 -0.00 -0.00 0.00 -0.00 3 8 -0.03 -0.02 -0.00 0.02 -0.20 -0.00 -0.00 -0.00 -0.00 4 1 0.08 0.22 -0.01 0.00 -0.24 0.01 0.01 -0.00 -0.00 5 6 -0.08 0.02 0.03 0.05 -0.05 -0.01 -0.03 0.02 -0.04 6 1 0.06 -0.29 -0.35 -0.28 0.31 -0.01 0.16 0.15 -0.07 7 1 -0.10 -0.05 0.00 -0.03 -0.24 -0.07 0.16 -0.24 0.75 8 1 0.48 0.14 -0.13 0.07 -0.22 0.24 0.00 -0.20 -0.16 9 1 0.04 0.30 -0.30 0.23 0.35 0.02 0.13 -0.09 -0.05 10 1 -0.06 -0.02 0.02 0.07 -0.25 0.09 0.06 0.16 0.39 11 1 0.46 -0.09 -0.15 -0.05 -0.25 -0.24 -0.02 0.14 -0.12 22 23 24 A A A Frequencies -- 3033.5326 3107.8532 3115.2897 Red. masses -- 1.0508 1.0838 1.0807 Frc consts -- 5.6974 6.1679 6.1796 IR Inten -- 21.5033 7.1048 12.2394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 -0.02 -0.01 0.08 0.01 0.00 -0.02 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.02 -0.01 0.03 0.01 -0.01 -0.02 0.02 -0.03 -0.07 6 1 -0.09 -0.08 0.04 -0.08 -0.08 0.03 -0.28 -0.26 0.10 7 1 -0.09 0.14 -0.43 0.02 -0.03 0.07 0.07 -0.11 0.30 8 1 0.00 0.09 0.07 -0.00 0.21 0.14 -0.01 0.67 0.45 9 1 0.24 -0.16 -0.08 0.37 -0.25 -0.10 -0.11 0.07 0.03 10 1 0.10 0.29 0.71 -0.06 -0.17 -0.38 0.02 0.06 0.13 11 1 -0.03 0.21 -0.18 -0.07 0.58 -0.43 0.02 -0.16 0.12 25 26 27 A A A Frequencies -- 3160.0801 3187.0118 3599.8887 Red. masses -- 1.1072 1.1061 1.0667 Frc consts -- 6.5145 6.6192 8.1443 IR Inten -- 3.1919 5.4438 168.6386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.03 0.00 4 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.91 -0.40 -0.03 5 6 0.00 0.00 -0.00 -0.05 -0.08 0.01 0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 0.61 0.57 -0.25 -0.00 -0.00 -0.00 7 1 0.00 -0.01 0.02 -0.03 0.01 -0.09 -0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.37 0.27 0.00 0.00 -0.00 9 1 0.65 -0.43 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.02 -0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.05 -0.45 0.35 0.00 -0.01 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 59.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 184.747832 217.167321 379.726750 X 0.995983 -0.089529 0.001820 Y 0.089527 0.995984 0.000987 Z -0.001902 -0.000820 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46882 0.39883 0.22810 Rotational constants (GHZ): 9.76867 8.31037 4.75274 Zero-point vibrational energy 253651.9 (Joules/Mol) 60.62426 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.48 176.06 566.41 693.44 737.39 (Kelvin) 1048.31 1197.93 1353.35 1378.40 1564.59 1594.68 1680.00 1998.77 2016.94 2063.47 2085.42 2108.13 2141.72 2164.63 2322.85 4350.89 4364.58 4471.51 4482.21 4546.65 4585.40 5179.44 Zero-point correction= 0.096611 (Hartree/Particle) Thermal correction to Energy= 0.102019 Thermal correction to Enthalpy= 0.102963 Thermal correction to Gibbs Free Energy= 0.068648 Sum of electronic and zero-point Energies= -193.382722 Sum of electronic and thermal Energies= -193.377314 Sum of electronic and thermal Enthalpies= -193.376370 Sum of electronic and thermal Free Energies= -193.410685 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.018 17.561 72.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.148 Rotational 0.889 2.981 24.236 Vibrational 62.240 11.599 9.839 Vibration 1 0.604 1.950 3.487 Vibration 2 0.610 1.930 3.063 Vibration 3 0.761 1.484 0.986 Vibration 4 0.838 1.290 0.705 Vibration 5 0.868 1.222 0.628 Q Log10(Q) Ln(Q) Total Bot 0.265617D-31 -31.575743 -72.705836 Total V=0 0.728035D+13 12.862152 29.616200 Vib (Bot) 0.337061D-43 -43.472292 -100.098651 Vib (Bot) 1 0.208773D+01 0.319675 0.736078 Vib (Bot) 2 0.166908D+01 0.222477 0.512272 Vib (Bot) 3 0.454839D+00 -0.342142 -0.787812 Vib (Bot) 4 0.346424D+00 -0.460392 -1.060093 Vib (Bot) 5 0.317103D+00 -0.498800 -1.148529 Vib (V=0) 0.923855D+01 0.965604 2.223385 Vib (V=0) 1 0.264677D+01 0.422716 0.973340 Vib (V=0) 2 0.224236D+01 0.350706 0.807530 Vib (V=0) 3 0.117593D+01 0.070381 0.162057 Vib (V=0) 4 0.110828D+01 0.044651 0.102813 Vib (V=0) 5 0.109208D+01 0.038253 0.088081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178353D+08 7.251280 16.696690 Rotational 0.441843D+05 4.645268 10.696125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008627 -0.000000101 -0.000005014 2 6 0.000001173 0.000000903 0.000007098 3 8 0.000000588 -0.000000584 -0.000001599 4 1 -0.000000828 0.000000730 0.000000973 5 6 0.000001122 -0.000003168 -0.000004152 6 1 -0.000000767 0.000000161 -0.000000349 7 1 0.000000616 0.000001784 0.000000117 8 1 0.000000742 -0.000000508 0.000000775 9 1 0.000000982 -0.000000303 0.000000426 10 1 0.000002672 -0.000000067 0.000000858 11 1 0.000002327 0.000001154 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008627 RMS 0.000002513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003931 RMS 0.000001350 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 --- 0.00062 0.00107 0.02245 0.03040 0.04958 Eigenvalues --- 0.05113 0.05495 0.05665 0.12389 0.12719 Eigenvalues --- 0.13046 0.13843 0.14251 0.14664 0.17844 Eigenvalues --- 0.20835 0.23664 0.32664 0.32856 0.34004 Eigenvalues --- 0.34214 0.34654 0.34968 0.35392 0.35649 Eigenvalues --- 0.46709 0.64395 Angle between quadratic step and forces= 61.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79345 0.00000 0.00000 0.00001 0.00001 2.79347 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08338 R4 2.07087 -0.00000 0.00000 -0.00001 -0.00001 2.07087 R5 2.42156 -0.00000 0.00000 -0.00000 -0.00000 2.42156 R6 2.78509 -0.00000 0.00000 -0.00001 -0.00001 2.78508 R7 1.85701 -0.00000 0.00000 -0.00000 -0.00000 1.85701 R8 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06272 R9 2.08496 0.00000 0.00000 0.00001 0.00001 2.08497 R10 2.06951 -0.00000 0.00000 -0.00000 -0.00000 2.06951 A1 1.97943 -0.00000 0.00000 -0.00002 -0.00002 1.97942 A2 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87775 A3 1.92695 0.00000 0.00000 0.00001 0.00001 1.92696 A4 1.89785 -0.00000 0.00000 -0.00002 -0.00002 1.89783 A5 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92540 A6 1.85109 0.00000 0.00000 0.00004 0.00004 1.85113 A7 2.12274 0.00000 0.00000 0.00001 0.00001 2.12275 A8 2.14412 -0.00000 0.00000 -0.00002 -0.00002 2.14410 A9 2.01632 0.00000 0.00000 0.00001 0.00001 2.01634 A10 1.99587 0.00000 0.00000 0.00000 0.00000 1.99587 A11 1.95126 0.00000 0.00000 0.00001 0.00001 1.95127 A12 1.87302 -0.00000 0.00000 -0.00002 -0.00002 1.87300 A13 1.93479 0.00000 0.00000 0.00000 0.00000 1.93479 A14 1.89522 -0.00000 0.00000 -0.00001 -0.00001 1.89521 A15 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A16 1.85508 0.00000 0.00000 0.00001 0.00001 1.85509 D1 -0.27116 0.00000 0.00000 0.00004 0.00004 -0.27112 D2 2.87397 0.00000 0.00000 0.00004 0.00004 2.87401 D3 1.82844 -0.00000 0.00000 0.00001 0.00001 1.82845 D4 -1.30961 -0.00000 0.00000 0.00000 0.00000 -1.30961 D5 -2.44215 0.00000 0.00000 0.00006 0.00006 -2.44210 D6 0.70298 0.00000 0.00000 0.00005 0.00005 0.70303 D7 0.03489 0.00000 0.00000 0.00002 0.00002 0.03491 D8 -3.11000 0.00000 0.00000 0.00002 0.00002 -3.10998 D9 2.83937 0.00000 0.00000 0.00005 0.00005 2.83943 D10 -1.36745 -0.00000 0.00000 0.00004 0.00004 -1.36741 D11 0.65134 0.00000 0.00000 0.00005 0.00005 0.65139 D12 -0.29888 0.00000 0.00000 0.00005 0.00005 -0.29883 D13 1.77749 -0.00000 0.00000 0.00004 0.00004 1.77752 D14 -2.48691 0.00000 0.00000 0.00004 0.00004 -2.48687 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-3.196016D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4782 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2814 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4738 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9827 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1033 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4131 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.5877 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.4062 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.7389 -DE/DX = 0.0 ! ! A5 A(9,1,11) 110.3177 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.0598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6241 -DE/DX = 0.0 ! ! A8 A(1,2,5) 122.8489 -DE/DX = 0.0 ! ! A9 A(3,2,5) 115.5266 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3549 -DE/DX = 0.0 ! ! A11 A(2,5,6) 111.7988 -DE/DX = 0.0 ! ! A12 A(2,5,7) 107.3161 -DE/DX = 0.0 ! ! A13 A(2,5,8) 110.8551 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.5881 -DE/DX = 0.0 ! ! A15 A(6,5,8) 111.7149 -DE/DX = 0.0 ! ! A16 A(7,5,8) 106.2881 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -15.5364 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 164.6665 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 104.762 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -75.0351 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -139.9251 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 40.2778 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.9989 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) -178.19 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 162.6842 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -78.349 -DE/DX = 0.0 ! ! D11 D(1,2,5,8) 37.319 -DE/DX = 0.0 ! ! D12 D(3,2,5,6) -17.1243 -DE/DX = 0.0 ! ! D13 D(3,2,5,7) 101.8425 -DE/DX = 0.0 ! ! D14 D(3,2,5,8) -142.4895 -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 0.633604D+00 0.161046D+01 0.537192D+01 x 0.245633D+00 0.624336D+00 0.208256D+01 y 0.674432D-02 0.171423D-01 0.571807D-01 z -0.584015D+00 -0.148442D+01 -0.495148D+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 0.334471D+02 0.495634D+01 0.551467D+01 aniso 0.132179D+02 0.195869D+01 0.217934D+01 xx 0.390473D+02 0.578621D+01 0.643803D+01 yx 0.814678D+00 0.120723D+00 0.134322D+00 yy 0.250083D+02 0.370584D+01 0.412330D+01 zx -0.863736D+00 -0.127993D+00 -0.142411D+00 zy 0.122933D+01 0.182168D+00 0.202690D+00 zz 0.362856D+02 0.537697D+01 0.598269D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.14707334 -0.06183611 -0.12590100 6 1.10161029 -0.27183702 -2.74279625 8 3.46191455 -0.53415332 -3.21620268 1 4.53864056 -0.63927028 -1.70686853 6 -0.56727806 -0.18782910 -4.97091341 1 0.48481717 0.20244079 -6.70169996 1 -1.46329072 -2.06226441 -5.14616532 1 -2.10600461 1.16690277 -4.68824139 1 1.52199680 -0.65292673 1.29979283 1 -0.34509268 1.93513724 0.20632431 1 -1.61456937 -1.12926001 0.08795790 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.633604D+00 0.161046D+01 0.537192D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.633604D+00 0.161046D+01 0.537192D+01 Dipole polarizability, Alpha (dipole orientation). 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THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 3 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 27 05:20:28 2020.