Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/19783/Gau-970148.inp" -scrdir="/scratch/webmo-1704971/19783/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 970149. 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 28-Feb-2023 ****************************************** -------------------------------------------- #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; ----------------- C2H3O(+1) acylium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. C 1.51748 0.251 0.07183 O 2.99576 0.49552 0.14181 H -0.53969 0.97309 -0.02447 H -0.24084 -0.57717 -0.92067 H -0.32638 -0.57901 0.89275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5398 estimate D2E/DX2 ! ! R2 R(1,4) 1.113 estimate D2E/DX2 ! ! R3 R(1,5) 1.113 estimate D2E/DX2 ! ! R4 R(1,6) 1.113 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6564 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.6564 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.6564 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.2854 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.2854 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.2854 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.2262 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.2262 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.2262 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 119.5477 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= 27 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 1.517484 0.251004 0.071832 3 8 0 2.995765 0.495523 0.141808 4 1 0 -0.539689 0.973091 -0.024472 5 1 0 -0.240840 -0.577174 -0.920671 6 1 0 -0.326377 -0.579008 0.892746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539779 0.000000 3 O 3.039779 1.500000 0.000000 4 H 1.113000 2.182348 3.571435 0.000000 5 H 1.113000 2.182348 3.571435 1.815434 0.000000 6 H 1.113000 2.182348 3.571435 1.815434 1.815434 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.410163 2 6 0 -0.000000 -0.000000 0.129617 3 8 0 -0.000000 -0.000000 1.629617 4 1 0 -0.000000 1.048141 -1.784552 5 1 0 0.907717 -0.524071 -1.784552 6 1 0 -0.907717 -0.524071 -1.784552 --------------------------------------------------------------------- Rotational constants (GHZ): 152.1496782 6.5483271 6.5483271 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.0151624859 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 4.06D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1756730. 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. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.756555767 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0160 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.55793 -10.71257 -10.52899 -1.27116 -1.06902 Alpha occ. eigenvalues -- -0.85520 -0.73887 -0.72430 -0.72430 -0.63572 Alpha occ. eigenvalues -- -0.63572 Alpha virt. eigenvalues -- -0.40741 -0.40741 -0.30093 -0.12370 -0.08844 Alpha virt. eigenvalues -- -0.08844 -0.01059 0.20636 0.24530 0.24530 Alpha virt. eigenvalues -- 0.33130 0.35363 0.35363 0.46686 0.57510 Alpha virt. eigenvalues -- 0.57510 0.63767 0.69228 0.69976 0.69976 Alpha virt. eigenvalues -- 1.02765 1.05941 1.05941 1.28358 1.28358 Alpha virt. eigenvalues -- 1.37301 1.50930 1.50930 1.54483 1.55121 Alpha virt. eigenvalues -- 1.55121 1.86345 1.86345 2.03630 2.08955 Alpha virt. eigenvalues -- 2.08955 2.60155 3.49852 3.70323 4.11998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280681 0.264349 -0.020957 0.341546 0.341546 0.341546 2 C 0.264349 4.739351 0.386830 -0.017095 -0.017095 -0.017095 3 O -0.020957 0.386830 7.784691 -0.000020 -0.000020 -0.000020 4 H 0.341546 -0.017095 -0.000020 0.353413 -0.011999 -0.011999 5 H 0.341546 -0.017095 -0.000020 -0.011999 0.353413 -0.011999 6 H 0.341546 -0.017095 -0.000020 -0.011999 -0.011999 0.353413 Mulliken charges: 1 1 C -0.548711 2 C 0.660754 3 O -0.150502 4 H 0.346153 5 H 0.346153 6 H 0.346153 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.489749 2 C 0.660754 3 O -0.150502 Electronic spatial extent (au): = 191.7730 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.1047 Tot= 4.1047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6087 YY= -14.6087 ZZ= -7.1663 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4808 YY= -2.4808 ZZ= 4.9616 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4016 ZZZ= -8.5308 XYY= 0.0000 XXY= -1.4016 XXZ= -1.8396 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.8396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3499 YYYY= -17.3499 ZZZZ= -147.2365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.7833 XXZZ= -28.1307 YYZZ= -28.1307 XXYZ= 2.6317 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.501516248591D+01 E-N=-4.594464588977D+02 KE= 1.503455927521D+02 Symmetry A' KE= 1.441160987775D+02 Symmetry A" KE= 6.229493974547D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034964346 0.005783377 0.001655079 2 6 0.225508855 0.037300935 0.010674730 3 8 -0.284974910 -0.047137087 -0.013489626 4 1 0.008623339 -0.001411876 0.000405326 5 1 0.007824923 0.002729876 0.002799647 6 1 0.008053447 0.002734776 -0.002045155 ------------------------------------------------------------------- Cartesian Forces: Max 0.284974910 RMS 0.087388780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289161848 RMS 0.071732223 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28538 R2 0.00000 0.32284 R3 0.00000 0.00000 0.32284 R4 0.00000 0.00000 0.00000 0.32284 R5 0.00000 0.00000 0.00000 0.00000 0.32377 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.00369 A8 0.00000 0.00000 0.00369 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00230 D4 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00369 0.00369 0.05088 0.05743 0.08607 Eigenvalues --- 0.16000 0.16000 0.28538 0.32284 0.32284 Eigenvalues --- 0.32284 0.32377 RFO step: Lambda=-1.75914360D-01 EMin= 3.68973997D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.06019399 RMS(Int)= 0.02233657 Iteration 2 RMS(Cart)= 0.02038474 RMS(Int)= 0.00002848 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002848 ClnCor: largest displacement from symmetrization is 6.94D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90976 -0.06034 0.00000 -0.06602 -0.06602 2.84374 R2 2.10326 -0.00542 0.00000 -0.00549 -0.00521 2.09806 R3 2.10326 -0.00542 0.00000 -0.00549 -0.00521 2.09806 R4 2.10326 -0.00542 0.00000 -0.00549 -0.00521 2.09806 R5 2.83459 -0.28916 0.00000 -0.29209 -0.29209 2.54250 A1 1.91387 -0.00160 0.00000 -0.00424 -0.00453 1.90934 A2 1.91387 -0.00251 0.00000 -0.00553 -0.00453 1.90934 A3 1.91387 -0.00489 0.00000 -0.00810 -0.00453 1.90934 A4 1.90739 0.00067 0.00000 0.00324 0.00454 1.91193 A5 1.90739 0.00395 0.00000 0.00716 0.00454 1.91193 A6 1.90739 0.00444 0.00000 0.00759 0.00454 1.91193 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09834 0.00309 0.00000 0.00659 0.00554 -2.09280 D2 2.09834 -0.00253 0.00000 -0.00575 -0.00554 2.09280 D3 -2.09834 0.00333 0.00000 0.00706 0.00554 -2.09280 D4 2.08650 0.00586 0.00000 0.01281 0.01108 2.09758 Item Value Threshold Converged? Maximum Force 0.289162 0.000450 NO RMS Force 0.071732 0.000300 NO Maximum Displacement 0.289958 0.001800 NO RMS Displacement 0.079467 0.001200 NO Predicted change in Energy=-7.426857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033319 0.005511 0.001577 2 6 0 1.516372 0.250820 0.071779 3 8 0 2.842325 0.470143 0.134545 4 1 0 -0.500636 0.978625 -0.022625 5 1 0 -0.202048 -0.570289 -0.918042 6 1 0 -0.287510 -0.572122 0.893795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504842 0.000000 3 O 2.850276 1.345435 0.000000 4 H 1.110245 2.146377 3.385062 0.000000 5 H 1.110245 2.146377 3.385062 1.813853 0.000000 6 H 1.110245 2.146377 3.385062 1.813853 1.813853 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.335874 2 6 0 -0.000000 -0.000000 0.168968 3 8 0 -0.000000 -0.000000 1.514403 4 1 0 -0.000000 1.047229 -1.704597 5 1 0 0.906927 -0.523614 -1.704597 6 1 0 -0.906927 -0.523614 -1.704597 --------------------------------------------------------------------- Rotational constants (GHZ): 152.4150533 7.4008353 7.4008353 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.0942529981 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 3.11D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) 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 symmetry-blocked form, NReq=1756730. 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) = -152.844875869 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0150 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026447418 0.004374610 0.001251920 2 6 0.229051721 0.037886952 0.010842436 3 8 -0.273516986 -0.045241856 -0.012947252 4 1 0.006457771 -0.001743436 0.000302843 5 1 0.005666849 0.002359438 0.002674689 6 1 0.005893228 0.002364292 -0.002124636 ------------------------------------------------------------------- Cartesian Forces: Max 0.273516986 RMS 0.085601902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.277535580 RMS 0.068251189 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.83D-02 DEPred=-7.43D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0046D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32491 R2 0.00157 0.32288 R3 0.00157 0.00004 0.32288 R4 0.00157 0.00004 0.00004 0.32288 R5 -0.02206 -0.00346 -0.00346 -0.00346 0.04468 A1 0.00119 0.00004 0.00004 0.00004 -0.00110 A2 0.00212 0.00009 0.00009 0.00009 -0.00039 A3 0.00456 0.00022 0.00022 0.00022 0.00147 A4 -0.00031 0.00000 0.00000 0.00000 0.00177 A5 -0.00365 -0.00017 -0.00017 -0.00017 -0.00078 A6 -0.00417 -0.00020 -0.00020 -0.00020 -0.00117 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 -0.00314 -0.00016 -0.00016 -0.00016 -0.00236 D2 0.00253 0.00013 0.00013 0.00013 0.00189 D3 -0.00334 -0.00017 -0.00017 -0.00017 -0.00252 D4 -0.00587 -0.00030 -0.00030 -0.00030 -0.00441 A1 A2 A3 A4 A5 A1 0.16004 A2 0.00007 0.16011 A3 0.00014 0.00023 0.16047 A4 -0.00001 -0.00002 -0.00006 0.15999 A5 -0.00011 -0.00019 -0.00038 0.00004 0.16031 A6 -0.00013 -0.00021 -0.00043 0.00005 0.00035 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00010 -0.00016 -0.00031 0.00005 0.00025 D2 0.00008 0.00013 0.00025 -0.00004 -0.00020 D3 -0.00011 -0.00017 -0.00033 0.00005 0.00027 D4 -0.00019 -0.00029 -0.00057 0.00009 0.00047 A6 A7 A8 D1 D2 A6 0.16040 A7 -0.00000 0.00369 A8 0.00000 -0.00000 0.00369 D1 0.00028 -0.00000 0.00000 0.00249 D2 -0.00023 0.00000 -0.00000 -0.00015 0.00242 D3 0.00030 -0.00000 0.00000 0.00020 -0.00016 D4 0.00053 -0.00000 0.00000 0.00036 -0.00029 D3 D4 D3 0.00252 D4 0.00038 0.00297 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.04110 0.05163 0.05935 Eigenvalues --- 0.08660 0.16000 0.16064 0.32130 0.32284 Eigenvalues --- 0.32284 0.32890 RFO step: Lambda=-2.60223645D-01 EMin= 3.68973997D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05735131 RMS(Int)= 0.07293189 Iteration 2 RMS(Cart)= 0.04427994 RMS(Int)= 0.02442477 Iteration 3 RMS(Cart)= 0.02229667 RMS(Int)= 0.00000059 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 9.58D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 -0.04512 0.00000 -0.06078 -0.06078 2.78296 R2 2.09806 -0.00464 0.00000 -0.00714 -0.00709 2.09097 R3 2.09806 -0.00464 0.00000 -0.00714 -0.00709 2.09097 R4 2.09806 -0.00464 0.00000 -0.00714 -0.00709 2.09097 R5 2.54250 -0.27754 0.00000 -0.50071 -0.50071 2.04180 A1 1.90934 -0.00111 0.00000 -0.00062 -0.00067 1.90867 A2 1.90934 -0.00175 0.00000 -0.00079 -0.00067 1.90867 A3 1.90934 -0.00341 0.00000 -0.00117 -0.00067 1.90867 A4 1.91193 0.00044 0.00000 0.00051 0.00066 1.91259 A5 1.91193 0.00273 0.00000 0.00101 0.00066 1.91259 A6 1.91193 0.00308 0.00000 0.00106 0.00066 1.91259 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -2.09280 0.00216 0.00000 0.00093 0.00082 -2.09199 D2 2.09280 -0.00178 0.00000 -0.00086 -0.00082 2.09199 D3 -2.09280 0.00235 0.00000 0.00104 0.00082 -2.09199 D4 2.09758 0.00413 0.00000 0.00190 0.00164 2.09921 Item Value Threshold Converged? Maximum Force 0.277536 0.000450 NO RMS Force 0.068251 0.000300 NO Maximum Displacement 0.453152 0.001800 NO RMS Displacement 0.122917 0.001200 NO Predicted change in Energy=-1.362978D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086346 0.014282 0.004087 2 6 0 1.537700 0.254348 0.072789 3 8 0 2.602528 0.430478 0.123194 4 1 0 -0.445160 0.984464 -0.020002 5 1 0 -0.147510 -0.559580 -0.912604 6 1 0 -0.232704 -0.561407 0.893536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472678 0.000000 3 O 2.553150 1.080472 0.000000 4 H 1.106495 2.115044 3.100936 0.000000 5 H 1.106495 2.115044 3.100936 1.808150 0.000000 6 H 1.106495 2.115044 3.100936 1.808150 1.808150 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.224388 2 6 0 -0.000000 -0.000000 0.248290 3 8 0 -0.000000 -0.000000 1.328762 4 1 0 -0.000000 1.043936 -1.591170 5 1 0 0.904075 -0.521968 -1.591170 6 1 0 -0.904075 -0.521968 -1.591170 --------------------------------------------------------------------- Rotational constants (GHZ): 153.3780254 9.0646894 9.0646894 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.4788584597 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.51D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) 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 symmetry-blocked form, NReq=1756730. 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) = -152.917428108 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006538269 0.001081481 0.000309497 2 6 -0.149099773 -0.024662273 -0.007057815 3 8 0.129192133 0.021369393 0.006115463 4 1 0.005043638 -0.002819661 0.000235051 5 1 0.004015767 0.002512376 0.003317469 6 1 0.004309966 0.002518684 -0.002919665 ------------------------------------------------------------------- Cartesian Forces: Max 0.149099773 RMS 0.047268610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131090263 RMS 0.032258385 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.26D-02 DEPred=-1.36D-01 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 5.32D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32097 R2 0.00102 0.32285 R3 0.00102 0.00000 0.32285 R4 0.00102 0.00000 0.00000 0.32285 R5 0.01072 -0.00521 -0.00521 -0.00521 0.81500 A1 0.00153 0.00006 0.00006 0.00006 0.00041 A2 0.00216 0.00009 0.00009 0.00009 0.00080 A3 0.00382 0.00015 0.00015 0.00015 0.00181 A4 -0.00094 -0.00004 -0.00004 -0.00004 0.00000 A5 -0.00320 -0.00013 -0.00013 -0.00013 -0.00139 A6 -0.00355 -0.00014 -0.00014 -0.00014 -0.00160 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00214 -0.00008 -0.00008 -0.00008 -0.00131 D2 0.00173 0.00006 0.00006 0.00006 0.00108 D3 -0.00228 -0.00008 -0.00008 -0.00008 -0.00143 D4 -0.00401 -0.00015 -0.00015 -0.00015 -0.00251 A1 A2 A3 A4 A5 A1 0.16002 A2 0.00007 0.16011 A3 0.00018 0.00023 0.16036 A4 0.00002 -0.00002 -0.00014 0.15994 A5 -0.00014 -0.00019 -0.00032 0.00010 0.16027 A6 -0.00017 -0.00021 -0.00034 0.00012 0.00029 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.00015 -0.00015 -0.00017 0.00014 0.00016 D2 0.00012 0.00012 0.00014 -0.00012 -0.00013 D3 -0.00016 -0.00016 -0.00018 0.00015 0.00017 D4 -0.00028 -0.00029 -0.00032 0.00027 0.00031 A6 A7 A8 D1 D2 A6 0.16032 A7 -0.00000 0.00369 A8 -0.00000 0.00000 0.00369 D1 0.00017 -0.00000 -0.00000 0.00232 D2 -0.00013 0.00000 0.00000 -0.00002 0.00231 D3 0.00018 -0.00000 -0.00000 0.00002 -0.00002 D4 0.00031 -0.00000 -0.00000 0.00004 -0.00003 D3 D4 D3 0.00232 D4 0.00004 0.00238 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.05103 0.05764 0.08663 Eigenvalues --- 0.16000 0.16030 0.31972 0.32284 0.32284 Eigenvalues --- 0.32403 0.81542 RFO step: Lambda=-3.74659262D-03 EMin= 3.68973997D-03 Quartic linear search produced a step of -0.16210. Iteration 1 RMS(Cart)= 0.02663637 RMS(Int)= 0.00036774 Iteration 2 RMS(Cart)= 0.00023010 RMS(Int)= 0.00023374 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023374 ClnCor: largest displacement from symmetrization is 7.54D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78296 -0.02020 0.00985 -0.09558 -0.08573 2.69723 R2 2.09097 -0.00490 0.00115 -0.01704 -0.01584 2.07514 R3 2.09097 -0.00490 0.00115 -0.01704 -0.01584 2.07514 R4 2.09097 -0.00490 0.00115 -0.01704 -0.01584 2.07514 R5 2.04180 0.13109 0.08117 0.00632 0.08749 2.12928 A1 1.90867 -0.00071 0.00011 -0.01803 -0.01778 1.89089 A2 1.90867 -0.00111 0.00011 -0.01815 -0.01778 1.89089 A3 1.90867 -0.00216 0.00011 -0.01829 -0.01778 1.89089 A4 1.91259 0.00028 -0.00011 0.01794 0.01737 1.92996 A5 1.91259 0.00173 -0.00011 0.01816 0.01737 1.92996 A6 1.91259 0.00195 -0.00011 0.01815 0.01737 1.92996 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 -2.09199 0.00137 -0.00013 0.02224 0.02220 -2.06979 D2 2.09199 -0.00113 0.00013 -0.02219 -0.02220 2.06979 D3 -2.09199 0.00149 -0.00013 0.02235 0.02220 -2.06979 D4 2.09921 0.00262 -0.00027 0.04454 0.04440 2.14361 Item Value Threshold Converged? Maximum Force 0.131090 0.000450 NO RMS Force 0.032258 0.000300 NO Maximum Displacement 0.090653 0.001800 NO RMS Displacement 0.026567 0.001200 NO Predicted change in Energy=-9.231901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083082 0.013742 0.003933 2 6 0 1.489728 0.246413 0.070518 3 8 0 2.600181 0.430090 0.123083 4 1 0 -0.427212 0.985814 -0.019154 5 1 0 -0.130018 -0.555868 -0.910391 6 1 0 -0.215082 -0.557692 0.892987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427313 0.000000 3 O 2.554081 1.126768 0.000000 4 H 1.098115 2.056555 3.081262 0.000000 5 H 1.098115 2.056555 3.081262 1.805384 0.000000 6 H 1.098115 2.056555 3.081262 1.805384 1.805384 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -1.215650 2 6 0 0.000000 0.000000 0.211662 3 8 0 0.000000 0.000000 1.338431 4 1 0 0.000000 1.042339 -1.561173 5 1 0 0.902692 -0.521170 -1.561173 6 1 0 -0.902692 -0.521170 -1.561173 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8483385 9.1165243 9.1165243 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1417406478 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.36D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) 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 symmetry-blocked form, NReq=1756730. 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) = -152.923461802 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705870 -0.000116756 -0.000033413 2 6 0.011122863 0.001839809 0.000526514 3 8 -0.006294562 -0.001041170 -0.000297961 4 1 -0.001599408 0.001137224 -0.000074292 5 1 -0.001205079 -0.000908343 -0.001256822 6 1 -0.001317944 -0.000910763 0.001135974 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122863 RMS 0.003164545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006387043 RMS 0.002114995 Search for a local minimum. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.03D-03 DEPred=-9.23D-03 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4270D+00 4.3535D-01 Trust test= 6.54D-01 RLast= 1.45D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26623 R2 -0.00682 0.32202 R3 -0.00682 -0.00083 0.32202 R4 -0.00682 -0.00083 -0.00083 0.32202 R5 -0.02685 -0.02467 -0.02467 -0.02467 1.51765 A1 -0.00938 -0.00193 -0.00193 -0.00193 0.01104 A2 -0.00751 -0.00162 -0.00162 -0.00162 0.00747 A3 -0.00258 -0.00079 -0.00079 -0.00079 -0.00198 A4 0.01107 0.00222 0.00222 0.00222 -0.01461 A5 0.00430 0.00108 0.00108 0.00108 -0.00163 A6 0.00328 0.00091 0.00091 0.00091 0.00030 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.00616 -0.00103 -0.00103 -0.00103 0.01195 D2 0.00505 0.00085 0.00085 0.00085 -0.00992 D3 -0.00672 -0.00113 -0.00113 -0.00113 0.01313 D4 -0.01178 -0.00198 -0.00198 -0.00198 0.02305 A1 A2 A3 A4 A5 A1 0.15862 A2 -0.00129 0.15883 A3 -0.00103 -0.00085 0.15962 A4 0.00145 0.00138 0.00119 0.15851 A5 0.00110 0.00095 0.00054 -0.00124 0.15932 A6 0.00105 0.00088 0.00044 -0.00120 -0.00059 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00030 -0.00038 -0.00059 0.00021 0.00050 D2 0.00024 0.00031 0.00049 -0.00017 -0.00041 D3 -0.00033 -0.00042 -0.00065 0.00024 0.00055 D4 -0.00057 -0.00073 -0.00113 0.00041 0.00096 A6 A7 A8 D1 D2 A6 0.15950 A7 -0.00000 0.00369 A8 -0.00000 0.00000 0.00369 D1 0.00055 -0.00000 -0.00000 0.00258 D2 -0.00045 0.00000 0.00000 -0.00023 0.00249 D3 0.00060 -0.00000 -0.00000 0.00030 -0.00025 D4 0.00105 -0.00000 -0.00000 0.00053 -0.00044 D3 D4 D3 0.00263 D4 0.00058 0.00332 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.05037 0.05669 0.08855 Eigenvalues --- 0.16000 0.16044 0.26286 0.32175 0.32284 Eigenvalues --- 0.32284 1.51997 RFO step: Lambda=-1.06417115D-04 EMin= 3.68973997D-03 Quartic linear search produced a step of -0.08622. Iteration 1 RMS(Cart)= 0.00902439 RMS(Int)= 0.00004594 Iteration 2 RMS(Cart)= 0.00003520 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 ClnCor: largest displacement from symmetrization is 1.58D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69723 0.00490 0.00739 0.01267 0.02006 2.71729 R2 2.07514 0.00175 0.00137 0.00454 0.00603 2.08117 R3 2.07514 0.00175 0.00137 0.00454 0.00603 2.08117 R4 2.07514 0.00175 0.00137 0.00454 0.00603 2.08117 R5 2.12928 -0.00639 -0.00754 0.00395 -0.00359 2.12569 A1 1.89089 0.00019 0.00153 0.00587 0.00730 1.89818 A2 1.89089 0.00031 0.00153 0.00542 0.00730 1.89818 A3 1.89089 0.00061 0.00153 0.00495 0.00730 1.89818 A4 1.92996 -0.00006 -0.00150 -0.00581 -0.00704 1.92292 A5 1.92996 -0.00047 -0.00150 -0.00487 -0.00704 1.92292 A6 1.92996 -0.00053 -0.00150 -0.00486 -0.00704 1.92292 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 -2.06979 -0.00039 -0.00191 -0.00705 -0.00919 -2.07898 D2 2.06979 0.00033 0.00191 0.00731 0.00919 2.07898 D3 -2.06979 -0.00043 -0.00191 -0.00677 -0.00919 -2.07898 D4 2.14361 -0.00077 -0.00383 -0.01408 -0.01839 2.12523 Item Value Threshold Converged? Maximum Force 0.006387 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.021440 0.001800 NO RMS Displacement 0.009229 0.001200 NO Predicted change in Energy=-8.111706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083968 0.013889 0.003975 2 6 0 1.501074 0.248289 0.071055 3 8 0 2.609653 0.431657 0.123531 4 1 0 -0.434903 0.985021 -0.019518 5 1 0 -0.137574 -0.557361 -0.911159 6 1 0 -0.222676 -0.559185 0.893037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437927 0.000000 3 O 2.562793 1.124866 0.000000 4 H 1.101307 2.073400 3.097741 0.000000 5 H 1.101307 2.073400 3.097741 1.806204 0.000000 6 H 1.101307 2.073400 3.097741 1.806204 1.806204 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.220325 2 6 0 -0.000000 -0.000000 0.217602 3 8 0 -0.000000 -0.000000 1.342469 4 1 0 0.000000 1.042812 -1.574472 5 1 0 0.903102 -0.521406 -1.574472 6 1 0 -0.903102 -0.521406 -1.574472 --------------------------------------------------------------------- Rotational constants (GHZ): 153.7087714 9.0415984 9.0415984 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.9624279011 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.40D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) 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 symmetry-blocked form, NReq=1756730. 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) = -152.923520110 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761173 0.000125904 0.000036031 2 6 -0.000553809 -0.000091604 -0.000026215 3 8 -0.001997965 -0.000330479 -0.000094576 4 1 0.000649368 -0.000219293 0.000030408 5 1 0.000557464 0.000257454 0.000306013 6 1 0.000583769 0.000258018 -0.000251661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997965 RMS 0.000597886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589265 RMS 0.000845269 Search for a local minimum. Step number 5 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.83D-05 DEPred=-8.11D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 1.4270D+00 1.1323D-01 Trust test= 7.19D-01 RLast= 3.77D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34143 R2 0.01127 0.32492 R3 0.01127 0.00207 0.32492 R4 0.01127 0.00207 0.00207 0.32492 R5 0.02306 -0.00053 -0.00053 -0.00053 1.43453 A1 -0.02311 -0.00689 -0.00689 -0.00689 0.02413 A2 -0.01769 -0.00570 -0.00570 -0.00570 0.02162 A3 -0.00330 -0.00253 -0.00253 -0.00253 0.01497 A4 0.02839 0.00802 0.00802 0.00802 -0.02608 A5 0.00859 0.00365 0.00365 0.00365 -0.01693 A6 0.00571 0.00302 0.00302 0.00302 -0.01560 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.01812 -0.00397 -0.00397 -0.00397 0.00813 D2 0.01522 0.00337 0.00337 0.00337 -0.00681 D3 -0.02013 -0.00446 -0.00446 -0.00446 0.00908 D4 -0.03535 -0.00783 -0.00783 -0.00783 0.01589 A1 A2 A3 A4 A5 A1 0.15535 A2 -0.00462 0.15553 A3 -0.00454 -0.00409 0.15710 A4 0.00454 0.00463 0.00489 0.15570 A5 0.00443 0.00411 0.00325 -0.00464 0.15654 A6 0.00441 0.00403 0.00302 -0.00470 -0.00330 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00002 -0.00041 -0.00145 -0.00040 0.00103 D2 0.00002 0.00035 0.00123 0.00034 -0.00087 D3 -0.00005 -0.00048 -0.00164 -0.00043 0.00116 D4 -0.00007 -0.00083 -0.00286 -0.00077 0.00203 A6 A7 A8 D1 D2 A6 0.15690 A7 -0.00000 0.00369 A8 -0.00000 0.00000 0.00369 D1 0.00123 -0.00000 -0.00000 0.00364 D2 -0.00104 0.00000 0.00000 -0.00113 0.00326 D3 0.00139 -0.00000 -0.00000 0.00149 -0.00126 D4 0.00243 -0.00000 -0.00000 0.00262 -0.00222 D3 D4 D3 0.00395 D4 0.00291 0.00743 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.05025 0.05640 0.08773 Eigenvalues --- 0.15990 0.16000 0.31494 0.32284 0.32284 Eigenvalues --- 0.35641 1.43514 RFO step: Lambda=-8.33168917D-06 EMin= 3.68973997D-03 Quartic linear search produced a step of -0.28328. Iteration 1 RMS(Cart)= 0.00342665 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 ClnCor: largest displacement from symmetrization is 5.14D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71729 -0.00259 -0.00568 -0.00121 -0.00689 2.71040 R2 2.08117 -0.00050 -0.00171 0.00045 -0.00126 2.07991 R3 2.08117 -0.00050 -0.00171 0.00045 -0.00126 2.07991 R4 2.08117 -0.00050 -0.00171 0.00045 -0.00126 2.07991 R5 2.12569 -0.00203 0.00102 -0.00224 -0.00122 2.12447 A1 1.89818 -0.00010 -0.00207 -0.00046 -0.00252 1.89566 A2 1.89818 -0.00017 -0.00207 -0.00044 -0.00252 1.89566 A3 1.89818 -0.00032 -0.00207 -0.00043 -0.00252 1.89566 A4 1.92292 0.00004 0.00200 0.00044 0.00245 1.92537 A5 1.92292 0.00026 0.00200 0.00042 0.00245 1.92537 A6 1.92292 0.00029 0.00200 0.00043 0.00245 1.92537 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.07898 0.00021 0.00260 0.00056 0.00317 -2.07581 D2 2.07898 -0.00017 -0.00260 -0.00057 -0.00317 2.07581 D3 -2.07898 0.00023 0.00260 0.00055 0.00317 -2.07581 D4 2.12523 0.00040 0.00521 0.00111 0.00633 2.13156 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.008168 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-1.464542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083876 0.013874 0.003970 2 6 0 1.497388 0.247680 0.070881 3 8 0 2.605331 0.430942 0.123326 4 1 0 -0.432233 0.985724 -0.019391 5 1 0 -0.134830 -0.557039 -0.911252 6 1 0 -0.219953 -0.558864 0.893389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434280 0.000000 3 O 2.558501 1.124221 0.000000 4 H 1.100639 2.067920 3.091107 0.000000 5 H 1.100639 2.067920 3.091107 1.806649 0.000000 6 H 1.100639 2.067920 3.091107 1.806649 1.806649 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.218252 2 6 0 -0.000000 -0.000000 0.216029 3 8 0 -0.000000 -0.000000 1.340250 4 1 0 -0.000000 1.043069 -1.569553 5 1 0 0.903324 -0.521535 -1.569553 6 1 0 -0.903324 -0.521535 -1.569553 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6330520 9.0751824 9.0751824 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0517132949 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.39D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1756730. 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) = -152.923535098 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002106 -0.000000348 -0.000000100 2 6 0.000127583 0.000021103 0.000006039 3 8 -0.000139749 -0.000023116 -0.000006615 4 1 0.000008886 -0.000024221 0.000000395 5 1 0.000001659 0.000013269 0.000022068 6 1 0.000003728 0.000013313 -0.000021787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139749 RMS 0.000046469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141802 RMS 0.000036180 Search for a local minimum. Step number 6 out of a maximum of 27 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 2 3 4 5 6 DE= -1.50D-05 DEPred=-1.46D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.8068D-02 Trust test= 1.02D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33798 R2 0.01008 0.32369 R3 0.01008 0.00085 0.32369 R4 0.01008 0.00085 0.00085 0.32369 R5 0.01820 -0.00021 -0.00021 -0.00021 1.37556 A1 -0.02614 -0.00866 -0.00866 -0.00866 0.00148 A2 -0.02010 -0.00738 -0.00738 -0.00738 0.00215 A3 -0.00411 -0.00399 -0.00399 -0.00399 0.00390 A4 0.03200 0.00982 0.00982 0.00982 -0.00056 A5 0.00999 0.00514 0.00514 0.00514 -0.00296 A6 0.00675 0.00447 0.00447 0.00447 -0.00334 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.02012 -0.00423 -0.00423 -0.00423 -0.00227 D2 0.01677 0.00358 0.00358 0.00358 0.00182 D3 -0.02221 -0.00474 -0.00474 -0.00474 -0.00240 D4 -0.03898 -0.00832 -0.00832 -0.00832 -0.00422 A1 A2 A3 A4 A5 A1 0.15411 A2 -0.00587 0.15428 A3 -0.00583 -0.00531 0.15605 A4 0.00571 0.00585 0.00620 0.15462 A5 0.00565 0.00529 0.00432 -0.00586 0.15547 A6 0.00564 0.00521 0.00405 -0.00594 -0.00434 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 0.00005 -0.00042 -0.00165 -0.00055 0.00115 D2 -0.00004 0.00035 0.00139 0.00047 -0.00096 D3 0.00003 -0.00049 -0.00185 -0.00059 0.00129 D4 0.00007 -0.00084 -0.00324 -0.00106 0.00225 A6 A7 A8 D1 D2 A6 0.15589 A7 -0.00000 0.00369 A8 -0.00000 -0.00000 0.00369 D1 0.00140 -0.00000 0.00000 0.00389 D2 -0.00117 0.00000 -0.00000 -0.00134 0.00342 D3 0.00156 -0.00000 0.00000 0.00176 -0.00147 D4 0.00273 -0.00000 0.00000 0.00309 -0.00260 D3 D4 D3 0.00424 D4 0.00341 0.00831 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.04950 0.05588 0.08800 Eigenvalues --- 0.15958 0.16000 0.31365 0.32284 0.32284 Eigenvalues --- 0.35100 1.37594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.00237577D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99643 0.00357 Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.62D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71040 -0.00001 0.00002 -0.00005 -0.00003 2.71037 R2 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R3 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R4 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R5 2.12447 -0.00014 0.00000 -0.00011 -0.00010 2.12437 A1 1.89566 0.00000 0.00001 0.00002 0.00003 1.89569 A2 1.89566 0.00000 0.00001 0.00002 0.00003 1.89569 A3 1.89566 0.00000 0.00001 0.00002 0.00003 1.89569 A4 1.92537 -0.00000 -0.00001 -0.00002 -0.00003 1.92534 A5 1.92537 -0.00000 -0.00001 -0.00002 -0.00003 1.92534 A6 1.92537 -0.00000 -0.00001 -0.00002 -0.00003 1.92534 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.07581 -0.00000 -0.00001 -0.00002 -0.00004 -2.07585 D2 2.07581 0.00000 0.00001 0.00002 0.00004 2.07585 D3 -2.07581 -0.00000 -0.00001 -0.00002 -0.00004 -2.07585 D4 2.13156 -0.00000 -0.00002 -0.00005 -0.00007 2.13149 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.080109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1242 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 108.6133 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.6133 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.6133 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3153 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3153 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.3153 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -118.9353 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 118.9353 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -118.9353 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 122.1293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083876 0.013874 0.003970 2 6 0 1.497388 0.247680 0.070881 3 8 0 2.605331 0.430942 0.123326 4 1 0 -0.432233 0.985724 -0.019391 5 1 0 -0.134830 -0.557039 -0.911252 6 1 0 -0.219953 -0.558864 0.893389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434280 0.000000 3 O 2.558501 1.124221 0.000000 4 H 1.100639 2.067920 3.091107 0.000000 5 H 1.100639 2.067920 3.091107 1.806649 0.000000 6 H 1.100639 2.067920 3.091107 1.806649 1.806649 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -1.218252 2 6 0 0.000000 -0.000000 0.216029 3 8 0 0.000000 -0.000000 1.340250 4 1 0 0.000000 1.043069 -1.569553 5 1 0 0.903324 -0.521535 -1.569553 6 1 0 -0.903324 -0.521535 -1.569553 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6330520 9.0751824 9.0751824 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.56307 -10.65656 -10.50479 -1.46431 -1.08221 Alpha occ. eigenvalues -- -0.84273 -0.78166 -0.78166 -0.77916 -0.69332 Alpha occ. eigenvalues -- -0.69332 Alpha virt. eigenvalues -- -0.31836 -0.31836 -0.16419 -0.09797 -0.07303 Alpha virt. eigenvalues -- -0.07303 0.03367 0.23728 0.23728 0.28191 Alpha virt. eigenvalues -- 0.36198 0.36198 0.49864 0.51695 0.58726 Alpha virt. eigenvalues -- 0.58726 0.62475 0.71700 0.71700 0.75143 Alpha virt. eigenvalues -- 1.09461 1.09461 1.11803 1.16863 1.16863 Alpha virt. eigenvalues -- 1.43074 1.60897 1.60897 1.66289 1.66289 Alpha virt. eigenvalues -- 1.90346 1.93352 1.93352 2.48570 2.48570 Alpha virt. eigenvalues -- 2.64382 2.83078 3.73341 3.99783 4.35660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216640 0.320534 -0.032872 0.351432 0.351432 0.351432 2 C 0.320534 4.388376 0.686174 -0.021700 -0.021700 -0.021700 3 O -0.032872 0.686174 7.459682 -0.000739 -0.000739 -0.000739 4 H 0.351432 -0.021700 -0.000739 0.360254 -0.011182 -0.011182 5 H 0.351432 -0.021700 -0.000739 -0.011182 0.360254 -0.011182 6 H 0.351432 -0.021700 -0.000739 -0.011182 -0.011182 0.360254 Mulliken charges: 1 1 C -0.558597 2 C 0.670015 3 O -0.110766 4 H 0.333116 5 H 0.333116 6 H 0.333116 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.440751 2 C 0.670015 3 O -0.110766 Electronic spatial extent (au): = 149.8000 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.7789 Tot= 2.7789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7951 YY= -13.7951 ZZ= -9.5808 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4048 YY= -1.4048 ZZ= 2.8096 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.3372 ZZZ= -4.0682 XYY= 0.0000 XXY= -1.3372 XXZ= -0.8309 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.8309 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.0778 YYYY= -16.0778 ZZZZ= -118.4026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.2168 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3593 XXZZ= -20.9274 YYZZ= -20.9274 XXYZ= 2.2168 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.405171329485D+01 E-N=-4.780117002480D+02 KE= 1.514581532145D+02 Symmetry A' KE= 1.452259122912D+02 Symmetry A" KE= 6.232240923277D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C2H3O1(1+)\BESSELMAN\28-Feb- 2023\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H3O(+1) acyliu m\\1,1\C,0.0838756337,0.013873688,0.0039703523\C,1.4973880801,0.247679 7411,0.070880646\O,2.6053308185,0.4309421661,0.123326434\H,-0.43223257 62,0.9857235153,-0.0193910535\H,-0.1348303104,-0.5570385438,-0.9112522 765\H,-0.2199532697,-0.5588636215,0.8933889817\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-152.9235351\RMSD=2.502e-09\RMSF=4.647e-05\Dipole=-1. 0774916,-0.1782256,-0.0510043\Quadrupole=1.9987548,-0.9611566,-1.03759 82,0.5033645,0.1440522,0.0238274\PG=C03V [C3(C1C1O1),3SGV(H1)]\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 28 12:59:28 2023. 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-1704971/19783/Gau-970149.chk" ----------------- C2H3O(+1) acylium ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0838756337,0.013873688,0.0039703523 C,0,1.4973880801,0.2476797411,0.070880646 O,0,2.6053308185,0.4309421661,0.123326434 H,0,-0.4322325762,0.9857235153,-0.0193910535 H,0,-0.1348303104,-0.5570385438,-0.9112522765 H,0,-0.2199532697,-0.5588636215,0.8933889817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1242 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.6133 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.6133 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.6133 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.3153 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3153 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.3153 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -118.9353 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 118.9353 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -118.9353 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 122.1293 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 0.083876 0.013874 0.003970 2 6 0 1.497388 0.247680 0.070881 3 8 0 2.605331 0.430942 0.123326 4 1 0 -0.432233 0.985724 -0.019391 5 1 0 -0.134830 -0.557039 -0.911252 6 1 0 -0.219953 -0.558864 0.893389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434280 0.000000 3 O 2.558501 1.124221 0.000000 4 H 1.100639 2.067920 3.091107 0.000000 5 H 1.100639 2.067920 3.091107 1.806649 0.000000 6 H 1.100639 2.067920 3.091107 1.806649 1.806649 6 6 H 0.000000 Stoichiometry C2H3O(1+) Framework group C3V[C3(CCO),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.218252 2 6 0 -0.000000 -0.000000 0.216029 3 8 0 -0.000000 -0.000000 1.340250 4 1 0 0.000000 1.043069 -1.569553 5 1 0 0.903324 -0.521535 -1.569553 6 1 0 -0.903324 -0.521535 -1.569553 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6330520 9.0751824 9.0751824 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0517132949 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 51 RedAO= T EigKep= 2.39D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/19783/Gau-970149.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1756730. 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) = -152.923535098 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1758831. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.93D-15 6.67D-09 XBig12= 2.83D+01 3.35D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.93D-15 6.67D-09 XBig12= 9.63D+00 1.25D+00. 15 vectors produced by pass 2 Test12= 2.93D-15 6.67D-09 XBig12= 1.15D-01 9.94D-02. 15 vectors produced by pass 3 Test12= 2.93D-15 6.67D-09 XBig12= 1.75D-04 3.38D-03. 15 vectors produced by pass 4 Test12= 2.93D-15 6.67D-09 XBig12= 1.78D-07 1.13D-04. 9 vectors produced by pass 5 Test12= 2.93D-15 6.67D-09 XBig12= 1.09D-10 2.13D-06. 2 vectors produced by pass 6 Test12= 2.93D-15 6.67D-09 XBig12= 5.48D-14 5.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 19.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.56307 -10.65656 -10.50479 -1.46431 -1.08221 Alpha occ. eigenvalues -- -0.84273 -0.78166 -0.78166 -0.77916 -0.69332 Alpha occ. eigenvalues -- -0.69332 Alpha virt. eigenvalues -- -0.31836 -0.31836 -0.16419 -0.09797 -0.07303 Alpha virt. eigenvalues -- -0.07303 0.03367 0.23728 0.23728 0.28191 Alpha virt. eigenvalues -- 0.36198 0.36198 0.49864 0.51695 0.58726 Alpha virt. eigenvalues -- 0.58726 0.62475 0.71700 0.71700 0.75143 Alpha virt. eigenvalues -- 1.09461 1.09461 1.11803 1.16863 1.16863 Alpha virt. eigenvalues -- 1.43074 1.60897 1.60897 1.66289 1.66289 Alpha virt. eigenvalues -- 1.90346 1.93352 1.93352 2.48570 2.48570 Alpha virt. eigenvalues -- 2.64382 2.83078 3.73341 3.99783 4.35660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216640 0.320534 -0.032872 0.351432 0.351432 0.351432 2 C 0.320534 4.388376 0.686174 -0.021700 -0.021700 -0.021700 3 O -0.032872 0.686174 7.459681 -0.000739 -0.000739 -0.000739 4 H 0.351432 -0.021700 -0.000739 0.360254 -0.011182 -0.011182 5 H 0.351432 -0.021700 -0.000739 -0.011182 0.360254 -0.011182 6 H 0.351432 -0.021700 -0.000739 -0.011182 -0.011182 0.360254 Mulliken charges: 1 1 C -0.558597 2 C 0.670015 3 O -0.110766 4 H 0.333116 5 H 0.333116 6 H 0.333116 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.440751 2 C 0.670015 3 O -0.110766 APT charges: 1 1 C -0.269797 2 C 0.892152 3 O -0.217500 4 H 0.198382 5 H 0.198382 6 H 0.198382 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.325348 2 C 0.892152 3 O -0.217500 Electronic spatial extent (au): = 149.8000 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.7789 Tot= 2.7789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7951 YY= -13.7951 ZZ= -9.5808 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4048 YY= -1.4048 ZZ= 2.8096 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.3372 ZZZ= -4.0682 XYY= 0.0000 XXY= -1.3372 XXZ= -0.8309 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.8309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.0778 YYYY= -16.0778 ZZZZ= -118.4026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -2.2168 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3593 XXZZ= -20.9274 YYZZ= -20.9274 XXYZ= 2.2168 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.405171329485D+01 E-N=-4.780116995241D+02 KE= 1.514581528230D+02 Symmetry A' KE= 1.452259120372D+02 Symmetry A" KE= 6.232240785855D+00 Exact polarizability: 14.651 0.000 14.651 -0.000 -0.000 29.020 Approx polarizability: 19.580 -0.000 19.580 0.000 -0.000 49.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0127 -0.0024 -0.0010 7.3995 7.4131 17.5961 Low frequencies --- 413.2929 413.2931 902.8360 Diagonal vibrational polarizability: 1.6961388 1.6961454 2.1607636 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 E E A1 Frequencies -- 413.2929 413.2930 902.8360 Red. masses -- 3.0773 3.0773 5.0993 Frc consts -- 0.3097 0.3097 2.4490 IR Inten -- 3.0653 3.0653 2.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 0.47 2 6 0.37 -0.00 0.00 0.00 0.37 0.00 0.00 0.00 -0.20 3 8 -0.19 0.00 0.00 -0.00 -0.19 -0.00 -0.00 -0.00 -0.29 4 1 -0.29 0.00 0.00 -0.00 -0.28 -0.63 0.00 0.01 0.47 5 1 -0.28 -0.01 -0.54 -0.01 -0.29 0.31 0.00 -0.00 0.47 6 1 -0.28 0.01 0.54 0.01 -0.29 0.31 -0.00 -0.00 0.47 4 5 6 E E A1 Frequencies -- 1044.8541 1044.8542 1387.6416 Red. masses -- 1.5802 1.5802 1.2043 Frc consts -- 1.0164 1.0164 1.3662 IR Inten -- 26.1927 26.1926 61.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.00 0.17 0.00 0.00 0.00 -0.00 -0.13 2 6 -0.00 0.15 0.00 -0.15 -0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.08 0.67 -0.43 -0.00 -0.00 -0.00 0.22 0.53 5 1 0.15 0.34 -0.33 -0.16 -0.15 -0.58 0.19 -0.11 0.53 6 1 -0.15 0.34 -0.33 -0.16 0.15 0.58 -0.19 -0.11 0.53 7 8 9 E E A1 Frequencies -- 1417.1044 1417.1044 2373.0481 Red. masses -- 1.0382 1.0382 12.7534 Frc consts -- 1.2284 1.2284 42.3145 IR Inten -- 28.1434 28.1433 209.3566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.08 2 6 0.00 -0.04 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.81 3 8 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.54 4 1 -0.00 -0.17 -0.42 0.68 -0.00 -0.00 -0.00 -0.10 -0.05 5 1 0.37 0.47 0.21 0.05 0.37 -0.36 -0.09 0.05 -0.05 6 1 -0.37 0.47 0.21 0.05 -0.37 0.36 0.09 0.05 -0.05 10 11 12 A1 E E Frequencies -- 3022.1843 3109.0741 3109.0742 Red. masses -- 1.0317 1.1045 1.1045 Frc consts -- 5.5519 6.2903 6.2903 IR Inten -- 80.9170 68.3917 68.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.09 -0.00 0.00 0.00 -0.09 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 3 8 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.55 -0.18 -0.02 0.00 -0.00 0.00 0.77 -0.27 5 1 0.47 -0.27 -0.18 0.57 -0.34 -0.23 -0.34 0.18 0.13 6 1 -0.47 -0.27 -0.18 0.57 0.34 0.23 0.34 0.18 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 43.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.747089 198.865556 198.865556 X 0.000000 0.994005 -0.109331 Y -0.000000 0.109331 0.994005 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.37322 0.43554 0.43554 Rotational constants (GHZ): 153.63305 9.07518 9.07518 Zero-point vibrational energy 117559.2 (Joules/Mol) 28.09732 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 594.64 594.64 1298.98 1503.31 1503.31 (Kelvin) 1996.51 2038.90 2038.90 3414.29 4348.25 4473.26 4473.26 Zero-point correction= 0.044776 (Hartree/Particle) Thermal correction to Energy= 0.048339 Thermal correction to Enthalpy= 0.049283 Thermal correction to Gibbs Free Energy= 0.021742 Sum of electronic and zero-point Energies= -152.878759 Sum of electronic and thermal Energies= -152.875196 Sum of electronic and thermal Enthalpies= -152.874252 Sum of electronic and thermal Free Energies= -152.901793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.333 10.315 57.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.204 Rotational 0.889 2.981 18.585 Vibrational 28.556 4.353 2.177 Vibration 1 0.777 1.441 0.915 Vibration 2 0.777 1.441 0.915 Q Log10(Q) Ln(Q) Total Bot 0.998794D-10 -10.000524 -23.027058 Total V=0 0.393510D+11 10.594956 24.395787 Vib (Bot) 0.350180D-20 -20.455708 -47.101009 Vib (Bot) 1 0.427022D+00 -0.369550 -0.850920 Vib (Bot) 2 0.427022D+00 -0.369550 -0.850921 Vib (V=0) 0.137966D+01 0.139771 0.321836 Vib (V=0) 1 0.115753D+01 0.063533 0.146290 Vib (V=0) 2 0.115753D+01 0.063533 0.146290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110901D+08 7.044935 16.221563 Rotational 0.257187D+04 3.410249 7.852389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002118 -0.000000350 -0.000000100 2 6 0.000127632 0.000021111 0.000006042 3 8 -0.000139780 -0.000023121 -0.000006617 4 1 0.000008883 -0.000024217 0.000000395 5 1 0.000001657 0.000013266 0.000022063 6 1 0.000003725 0.000013310 -0.000021783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139780 RMS 0.000046482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141833 RMS 0.000036186 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32024 R2 0.01021 0.33627 R3 0.01021 0.00215 0.33627 R4 0.01021 0.00215 0.00215 0.33627 R5 0.03112 -0.00715 -0.00715 -0.00715 1.38139 A1 0.00451 0.00335 -0.00129 -0.00274 0.00026 A2 0.00710 -0.00084 0.00528 -0.00550 0.00041 A3 0.01398 -0.00422 -0.00497 0.00709 0.00081 A4 -0.00148 0.00225 0.00276 -0.00479 -0.00009 A5 -0.01095 0.00422 -0.00479 0.00222 -0.00063 A6 -0.01234 -0.00482 0.00298 0.00369 -0.00071 A7 -0.00000 0.00143 -0.00071 -0.00071 0.00000 A8 -0.00000 -0.00000 -0.00062 0.00062 0.00000 D1 -0.00895 -0.00490 -0.00327 0.00951 -0.00052 D2 0.00756 0.00400 -0.00742 0.00229 0.00044 D3 -0.00990 0.00644 -0.00516 0.00021 -0.00057 D4 -0.01746 0.00243 0.00226 -0.00208 -0.00101 A1 A2 A3 A4 A5 A1 0.02136 A2 -0.00885 0.04015 A3 -0.01482 -0.02572 0.08004 A4 -0.00929 -0.00335 0.02621 0.03532 A5 -0.01235 0.02530 -0.03674 -0.02154 0.06789 A6 0.02388 -0.02735 -0.02768 -0.02691 -0.02333 A7 -0.01344 0.00734 0.01115 0.00484 0.00364 A8 0.00047 0.00843 -0.01156 -0.00299 0.00576 D1 -0.01516 -0.01170 0.01828 -0.00746 0.01233 D2 0.00971 -0.01154 0.00904 -0.00805 0.00258 D3 0.00574 -0.01713 -0.00110 0.00398 0.00530 D4 -0.00398 -0.00559 -0.01014 0.01203 0.00272 A6 A7 A8 D1 D2 A6 0.08037 A7 -0.01336 0.11556 A8 -0.00020 -0.00000 0.02940 D1 0.00342 0.00905 -0.00395 0.02999 D2 -0.00151 -0.00744 -0.00307 -0.00006 0.01886 D3 0.00281 -0.00786 -0.00311 0.00110 0.00944 D4 0.00432 -0.00042 -0.00005 0.00116 -0.00942 D3 D4 D3 0.01988 D4 0.01044 0.01986 ITU= 0 Eigenvalues --- 0.02590 0.03695 0.04280 0.06261 0.09922 Eigenvalues --- 0.13623 0.14833 0.31272 0.33493 0.33545 Eigenvalues --- 0.35154 1.38245 Angle between quadratic step and forces= 47.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71040 -0.00001 0.00000 -0.00003 -0.00003 2.71036 R2 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R3 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R4 2.07991 -0.00003 0.00000 -0.00008 -0.00008 2.07983 R5 2.12447 -0.00014 0.00000 -0.00010 -0.00010 2.12437 A1 1.89566 0.00000 0.00000 0.00003 0.00003 1.89569 A2 1.89566 0.00000 0.00000 0.00003 0.00003 1.89569 A3 1.89566 0.00000 0.00000 0.00003 0.00003 1.89569 A4 1.92537 -0.00000 0.00000 -0.00003 -0.00003 1.92534 A5 1.92537 -0.00000 0.00000 -0.00003 -0.00003 1.92534 A6 1.92537 -0.00000 0.00000 -0.00003 -0.00003 1.92534 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.07581 -0.00000 0.00000 -0.00004 -0.00004 -2.07585 D2 2.07581 0.00000 0.00000 0.00004 0.00004 2.07585 D3 -2.07581 -0.00000 0.00000 -0.00004 -0.00004 -2.07585 D4 2.13156 -0.00000 0.00000 -0.00008 -0.00008 2.13148 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.076468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1242 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 108.6133 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.6133 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.6133 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3153 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3153 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.3153 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -118.9353 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 118.9353 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -118.9353 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 122.1293 -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 0.109332D+01 0.277895D+01 0.926957D+01 x -0.107749D+01 -0.273871D+01 -0.913535D+01 y -0.178225D+00 -0.453004D+00 -0.151106D+01 z -0.510043D-01 -0.129640D+00 -0.432433D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.194408D+02 0.288083D+01 0.320536D+01 aniso 0.143693D+02 0.212931D+01 0.236918D+01 xx 0.286072D+02 0.423915D+01 0.471670D+01 yx 0.230846D+01 0.342079D+00 0.380614D+00 yy 0.150329D+02 0.222764D+01 0.247859D+01 zx 0.660633D+00 0.978957D-01 0.108924D+00 zy 0.109274D+00 0.161927D-01 0.180168D-01 zz 0.146823D+02 0.217570D+01 0.242079D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.16083074 6 -0.00000000 -0.00000000 -2.87122750 8 -0.00000000 -0.00000000 -4.99569724 1 -0.33467447 1.94249502 0.50303202 1 -1.51491281 -1.26108410 0.50303202 1 1.84958727 -0.68141092 0.50303202 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.109332D+01 0.277895D+01 0.926957D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.109332D+01 0.277895D+01 0.926957D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.194408D+02 0.288083D+01 0.320536D+01 aniso 0.143693D+02 0.212931D+01 0.236918D+01 xx 0.146510D+02 0.217106D+01 0.241563D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.146510D+02 0.217106D+01 0.241563D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.290203D+02 0.430037D+01 0.478481D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H3O1(1+)\BESSELMAN\28-Feb- 2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C2H3O(+1) acylium\\1,1\C,0.0838756337,0.013873688,0.0039703523 \C,1.4973880801,0.2476797411,0.070880646\O,2.6053308185,0.4309421661,0 .123326434\H,-0.4322325762,0.9857235153,-0.0193910535\H,-0.1348303104, -0.5570385438,-0.9112522765\H,-0.2199532697,-0.5588636215,0.8933889817 \\Version=ES64L-G16RevC.01\State=1-A1\HF=-152.9235351\RMSD=1.495e-09\R MSF=4.648e-05\ZeroPoint=0.0447759\Thermal=0.0483389\ETot=-152.8751962\ HTot=-152.874252\GTot=-152.9017933\Dipole=-1.0774912,-0.1782255,-0.051 0043\DipoleDeriv=-0.4694273,-0.0502732,-0.0143876,-0.050275,-0.1738011 ,-0.0023798,-0.0143876,-0.0023797,-0.1661641,1.5297386,0.1605649,0.045 9515,0.1605681,0.5855502,0.0076007,0.0459515,0.0076005,0.5611669,-0.60 72916,-0.0981617,-0.0280926,-0.0981642,-0.0300578,-0.0046467,-0.028092 6,-0.0046466,-0.0151508,0.2108402,-0.0585,0.0004004,-0.1185996,0.18319 62,-0.0056123,0.0003397,-0.0027775,0.2011098,0.1610369,0.0221191,0.046 7456,0.0525175,0.2175211,0.0155793,0.0981851,0.0226489,0.2165878,0.175 1032,0.0242509,-0.0506174,0.0539527,0.2175911,-0.0105411,-0.1019961,-0 .0204456,0.2024515\Polar=28.607231,2.3084618,15.032872,0.6606326,0.109 2738,14.682318\Quadrupole=1.9987553,-0.9611569,-1.0375985,0.5033646,0. 1440522,0.0238274\PG=C03V [C3(C1C1O1),3SGV(H1)]\NImag=0\\0.45884891,-0 .01396040,0.54093964,-0.00399517,-0.00066083,0.54305963,-0.21433846,-0 .02116706,-0.00605753,1.59625802,-0.02116702,-0.08987112,-0.00100197,0 .24111002,0.17846807,-0.00605753,-0.00100197,-0.08665685,0.06900061,0. 01141323,0.14185282,-0.03277679,-0.01031956,-0.00295321,-1.31299917,-0 .20832374,-0.05961787,1.34241865,-0.01031949,0.02790411,-0.00048849,-0 .20832380,-0.08800114,-0.00986125,0.21780040,0.06169613,-0.00295321,-0 .00048849,0.02947131,-0.05961787,-0.00986125,-0.05636484,0.06232985,0. 01030984,0.02862071,-0.09873145,0.10941814,-0.00277561,-0.03077901,0.0 3298809,-0.00114276,0.00329403,-0.00571690,0.00006351,0.11451742,0.108 97608,-0.25579486,0.00491956,0.00413477,0.01389494,0.00021500,-0.00610 688,-0.00511140,-0.00029507,-0.12069091,0.27044781,-0.00277606,0.00494 041,-0.03766739,-0.00117194,0.00157598,-0.00589853,0.00006311,-0.00027 667,0.00182778,0.00341921,-0.00545924,0.03959697,-0.05186358,-0.026399 56,-0.04134203,-0.01699348,-0.02245326,-0.03540218,-0.00055977,0.00332 296,0.00617767,0.00514538,0.00676424,0.01381213,0.06123090,-0.02617599 ,-0.11135150,-0.11881231,-0.00785935,-0.00724917,-0.00054855,0.0035202 2,0.00175831,-0.00093167,-0.00704863,-0.01169925,-0.02057180,0.0320886 2,0.11929861,-0.04096367,-0.11876028,-0.22897844,-0.01070668,0.0028454 6,0.00146017,0.00651147,-0.00088580,-0.00118818,0.00153403,0.00169780, 0.00175572,0.04923221,0.12767036,0.24403270,-0.06113863,-0.03757163,0. 05712355,-0.02114801,-0.02215414,0.03321973,0.00062313,0.00323684,-0.0 0599996,0.00655363,0.00692270,-0.01334646,0.00304060,0.00547518,-0.005 60731,0.07206932,-0.03735319,-0.11182641,0.11604404,-0.00789469,-0.007 24160,-0.00021646,0.00342957,0.00175398,0.00126664,-0.00894979,-0.0117 3726,0.01979133,0.00667704,0.00924308,-0.01256747,0.04409111,0.1198083 0,0.05674564,0.11597115,-0.21922848,0.00855341,-0.00497145,0.00560713, -0.00633336,0.00120237,-0.00236675,-0.00109838,-0.00107805,0.00038547, 0.00752220,0.01319401,-0.01708183,-0.06538956,-0.12431812,0.23268458\\ 0.00000212,0.00000035,0.00000010,-0.00012763,-0.00002111,-0.00000604,0 .00013978,0.00002312,0.00000662,-0.00000888,0.00002422,-0.00000039,-0. 00000166,-0.00001327,-0.00002206,-0.00000373,-0.00001331,0.00002178\\\ @ The archive entry for this job was punched. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 28 12:59:39 2023.