Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS14272/mol17/ethanolD3.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS14272/mol17/ethanolD3.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-54915.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 54916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 22-Apr-2019 ****************************************** %chk=ethanolD3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- ethanolD3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.81335 1.03945 0. C 1.03945 1.14568 0. O -2.33337 2.19496 -0.66278 H 1.42838 0.2859 -0.5044 H 1.36337 2.03199 -0.5044 H 1.39587 1.15895 1.00881 H -2.13745 0.15806 -0.51284 H -2.16941 1.01643 1.00876 H -1.60661 2.73905 -0.97485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8548 estimate D2E/DX2 ! ! R2 R(1,3) 1.43 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(2,6) 1.07 estimate D2E/DX2 ! ! R8 R(3,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,9) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -120.5546 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -0.5546 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 119.4454 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -0.5546 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 119.4454 estimate D2E/DX2 ! ! D6 D(7,1,2,6) -120.5546 estimate D2E/DX2 ! ! D7 D(8,1,2,4) 119.4454 estimate D2E/DX2 ! ! D8 D(8,1,2,5) -120.5546 estimate D2E/DX2 ! ! D9 D(8,1,2,6) -0.5546 estimate D2E/DX2 ! ! D10 D(2,1,3,9) 1.1251 estimate D2E/DX2 ! ! D11 D(7,1,3,9) -118.8749 estimate D2E/DX2 ! ! D12 D(8,1,3,9) 121.1251 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813354 1.039454 0.000000 2 6 0 1.039454 1.145675 0.000000 3 8 0 -2.333375 2.194965 -0.662776 4 1 0 1.428380 0.285900 -0.504403 5 1 0 1.363366 2.031993 -0.504403 6 1 0 1.395873 1.158946 1.008806 7 1 0 -2.137449 0.158056 -0.512835 8 1 0 -2.169410 1.016425 1.008758 9 1 0 -1.606614 2.739049 -0.974851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854784 0.000000 3 O 1.430000 3.593919 0.000000 4 H 3.366171 1.070000 4.221423 0.000000 5 H 3.366171 1.070000 3.703719 1.747303 0.000000 6 H 3.366171 1.070000 4.216018 1.747303 1.747303 7 H 1.070000 3.366171 2.051796 3.568131 3.970821 8 H 1.070000 3.366171 2.051796 3.970821 3.975115 9 H 1.970203 3.238958 0.960000 3.930706 3.089018 6 7 8 9 6 H 0.000000 7 H 3.975115 0.000000 8 H 3.568131 1.747303 0.000000 9 H 3.930210 2.675214 2.686797 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711894 0.667831 -0.001025 2 6 0 -2.037112 -0.102074 0.000417 3 8 0 1.534499 -0.501873 0.002534 4 1 0 -2.518632 0.293092 -0.869574 5 1 0 -2.108509 -1.169668 -0.006324 6 1 0 -2.514549 0.281787 0.877688 7 1 0 0.919552 1.247241 -0.876275 8 1 0 0.919074 1.252222 0.871021 9 1 0 0.978377 -1.284229 -0.013160 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7537004 4.3501107 3.9203492 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 68.2105543923 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.62D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1140445. 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(RHF) = -153.025235958 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.45817 -11.27239 -11.19409 -1.35603 -0.92324 Alpha occ. eigenvalues -- -0.90316 -0.64760 -0.63560 -0.56615 -0.55863 Alpha occ. eigenvalues -- -0.55856 -0.45200 -0.29148 Alpha virt. eigenvalues -- 0.05240 0.27454 0.30727 0.31939 0.34877 Alpha virt. eigenvalues -- 0.35637 0.37171 0.43418 0.86013 0.88554 Alpha virt. eigenvalues -- 0.97340 1.00106 1.02937 1.09612 1.24377 Alpha virt. eigenvalues -- 1.28211 1.31747 1.32241 1.35756 1.35837 Alpha virt. eigenvalues -- 1.68044 1.86852 1.90014 1.95899 2.13754 Alpha virt. eigenvalues -- 3.28808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043532 0.166355 0.216092 -0.001396 -0.001867 -0.001387 2 C 0.166355 5.397723 -0.003823 0.366443 0.363514 0.366529 3 O 0.216092 -0.003823 8.273369 0.000014 0.000023 0.000014 4 H -0.001396 0.366443 0.000014 0.509901 -0.036717 -0.036086 5 H -0.001867 0.363514 0.000023 -0.036717 0.523839 -0.036697 6 H -0.001387 0.366529 0.000014 -0.036086 -0.036697 0.509641 7 H 0.352842 -0.002488 -0.037138 0.000011 0.000012 0.000018 8 H 0.353520 -0.002399 -0.036757 0.000018 0.000012 0.000009 9 H -0.039462 -0.001339 0.270169 0.000000 0.000258 0.000000 7 8 9 1 C 0.352842 0.353520 -0.039462 2 C -0.002488 -0.002399 -0.001339 3 O -0.037138 -0.036757 0.270169 4 H 0.000011 0.000018 0.000000 5 H 0.000012 0.000012 0.000258 6 H 0.000018 0.000009 0.000000 7 H 0.526487 -0.055387 0.002117 8 H -0.055387 0.524527 0.002259 9 H 0.002117 0.002259 0.356409 Mulliken charges: 1 1 C -0.088228 2 C -0.650515 3 O -0.681965 4 H 0.197812 5 H 0.187623 6 H 0.197959 7 H 0.213526 8 H 0.214197 9 H 0.409590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339496 2 C -0.067122 3 O -0.272374 Electronic spatial extent (au): = 331.8672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5000 Y= -0.0404 Z= -0.0353 Tot= 1.5009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5597 YY= -16.4088 ZZ= -20.0251 XY= 1.9635 XZ= -0.0463 YZ= 0.0510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8952 YY= 3.2558 ZZ= -0.3606 XY= 1.9635 XZ= -0.0463 YZ= 0.0510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4467 YYY= -6.6700 ZZZ= 0.0034 XYY= 5.8049 XXY= 2.0886 XXZ= -0.0444 XZZ= 2.1472 YZZ= 0.3870 YYZ= -0.0559 XYZ= 0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.5900 YYYY= -54.9487 ZZZZ= -29.7179 XXXY= 0.5675 XXXZ= -0.0618 YYYX= -4.0759 YYYZ= 0.1107 ZZZX= -0.0465 ZZZY= 0.0229 XXYY= -62.3852 XXZZ= -56.7351 YYZZ= -14.5125 XXYZ= 0.0545 YYXZ= -0.0232 ZZXY= -0.8307 N-N= 6.821055439232D+01 E-N=-4.951455734013D+02 KE= 1.523081663926D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019228822 0.014701040 -0.007969951 2 6 -0.033476358 -0.003656391 0.001364343 3 8 0.016576002 -0.011118209 0.007121389 4 1 -0.011800444 -0.010509890 -0.005990138 5 1 -0.012218794 0.010467281 -0.006295007 6 1 -0.012195639 -0.000291843 0.011701237 7 1 0.016921558 -0.008354206 -0.007159151 8 1 0.016264114 0.002323276 0.011136751 9 1 0.000700739 0.006438941 -0.003909473 ------------------------------------------------------------------- Cartesian Forces: Max 0.033476358 RMS 0.012114825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069791468 RMS 0.015648218 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01295 0.02166 0.05135 0.05715 Eigenvalues --- 0.05715 0.05812 0.11238 0.13704 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22071 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.55473 RFO step: Lambda=-6.85928158D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.07106111 RMS(Int)= 0.01508558 Iteration 2 RMS(Cart)= 0.02253964 RMS(Int)= 0.00027357 Iteration 3 RMS(Cart)= 0.00001730 RMS(Int)= 0.00027342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.39476 -0.06979 0.00000 -0.28659 -0.28659 5.10817 R2 2.70231 -0.01155 0.00000 -0.00895 -0.00895 2.69336 R3 2.02201 0.00519 0.00000 0.00436 0.00436 2.02637 R4 2.02201 0.00504 0.00000 0.00423 0.00423 2.02624 R5 2.02201 0.00698 0.00000 0.00587 0.00587 2.02787 R6 2.02201 0.00794 0.00000 0.00667 0.00667 2.02868 R7 2.02201 0.00697 0.00000 0.00586 0.00586 2.02786 R8 1.81414 0.00545 0.00000 0.00324 0.00324 1.81738 A1 1.91063 -0.00772 0.00000 -0.01214 -0.01214 1.89849 A2 1.91063 -0.01401 0.00000 -0.02959 -0.02968 1.88096 A3 1.91063 -0.01375 0.00000 -0.02922 -0.02931 1.88132 A4 1.91063 0.01203 0.00000 0.02312 0.02274 1.93337 A5 1.91063 0.01168 0.00000 0.02234 0.02195 1.93259 A6 1.91063 0.01176 0.00000 0.02549 0.02460 1.93524 A7 1.91063 -0.01555 0.00000 -0.02518 -0.02552 1.88512 A8 1.91063 -0.01553 0.00000 -0.02523 -0.02558 1.88506 A9 1.91063 -0.01557 0.00000 -0.02522 -0.02556 1.88508 A10 1.91063 0.01550 0.00000 0.02508 0.02471 1.93534 A11 1.91063 0.01565 0.00000 0.02548 0.02512 1.93575 A12 1.91063 0.01550 0.00000 0.02507 0.02470 1.93533 A13 1.91063 0.00951 0.00000 0.01542 0.01542 1.92605 D1 -2.10407 -0.00003 0.00000 -0.00008 -0.00008 -2.10415 D2 -0.00968 -0.00008 0.00000 -0.00023 -0.00023 -0.00991 D3 2.08472 -0.00015 0.00000 -0.00042 -0.00042 2.08430 D4 -0.00968 0.00140 0.00000 0.00268 0.00263 -0.00705 D5 2.08472 0.00134 0.00000 0.00253 0.00247 2.08719 D6 -2.10407 0.00128 0.00000 0.00234 0.00229 -2.10179 D7 2.08472 -0.00120 0.00000 -0.00211 -0.00206 2.08266 D8 -2.10407 -0.00125 0.00000 -0.00226 -0.00221 -2.10628 D9 -0.00968 -0.00131 0.00000 -0.00245 -0.00240 -0.01208 D10 0.01964 0.00007 0.00000 0.00049 0.00049 0.02013 D11 -2.07476 0.01459 0.00000 0.03001 0.03056 -2.04420 D12 2.11403 -0.01434 0.00000 -0.02905 -0.02959 2.08444 Item Value Threshold Converged? Maximum Force 0.069791 0.000450 NO RMS Force 0.015648 0.000300 NO Maximum Displacement 0.218827 0.001800 NO RMS Displacement 0.093273 0.001200 NO Predicted change in Energy=-2.386028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746618 1.037427 0.002567 2 6 0 0.954156 1.150036 -0.004368 3 8 0 -2.255613 2.192473 -0.659378 4 1 0 1.321146 0.280831 -0.515597 5 1 0 1.247568 2.047199 -0.515716 6 1 0 1.288202 1.164180 1.015315 7 1 0 -2.038252 0.143856 -0.513500 8 1 0 -2.070845 1.011784 1.024290 9 1 0 -1.532872 2.742677 -0.975317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703130 0.000000 3 O 1.425265 3.437781 0.000000 4 H 3.201891 1.073105 4.058110 0.000000 5 H 3.202094 1.073531 3.509134 1.767900 0.000000 6 H 3.201852 1.073099 4.052236 1.767791 1.767889 7 H 1.072308 3.197830 2.065274 3.362189 3.797279 8 H 1.072241 3.198107 2.064681 3.796202 3.802049 9 H 1.977327 3.108788 0.961715 3.797032 2.902718 6 7 8 9 6 H 0.000000 7 H 3.800478 0.000000 8 H 3.362515 1.766114 0.000000 9 H 3.796411 2.687480 2.698859 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652374 0.669400 -0.001071 2 6 0 -1.934211 -0.115767 0.000467 3 8 0 1.483293 -0.488590 0.002540 4 1 0 -2.402136 0.281797 -0.879614 5 1 0 -1.955205 -1.189071 -0.006533 6 1 0 -2.397510 0.270166 0.888133 7 1 0 0.816801 1.252737 -0.885675 8 1 0 0.816842 1.257278 0.880433 9 1 0 0.945887 -1.285982 -0.013441 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7680081 4.7807361 4.2720898 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 69.3626165305 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.69D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000030 -0.000023 -0.005828 Ang= -0.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1140628. 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(RHF) = -153.050652952 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036924681 0.013151384 -0.006764728 2 6 -0.046470877 -0.004970393 0.001840492 3 8 0.011784985 -0.009017612 0.005754970 4 1 -0.009162280 -0.006186867 -0.003542513 5 1 -0.009630296 0.006201559 -0.003778375 6 1 -0.009399627 -0.000195059 0.006823130 7 1 0.013409165 -0.004412877 -0.004788612 8 1 0.012931679 0.002210508 0.006514449 9 1 -0.000387430 0.003219358 -0.002058814 ------------------------------------------------------------------- Cartesian Forces: Max 0.046470877 RMS 0.013457511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074816038 RMS 0.014881164 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.39D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0873D-01 Trust test= 1.07D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00230 0.01295 0.05317 0.05986 Eigenvalues --- 0.05987 0.06096 0.12955 0.13604 0.15947 Eigenvalues --- 0.16000 0.16000 0.20655 0.33200 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.40684 0.54331 Eigenvalues --- 14.48171 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.01367675 RMS(Int)= 0.00002172 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10817 -0.07482 0.00000 -0.03741 -0.03741 5.07077 R2 2.69336 -0.01049 0.00000 -0.00524 -0.00524 2.68812 R3 2.02637 0.00234 0.00000 0.00117 0.00117 2.02754 R4 2.02624 0.00224 0.00000 0.00112 0.00112 2.02736 R5 2.02787 0.00357 0.00000 0.00178 0.00178 2.02966 R6 2.02868 0.00435 0.00000 0.00218 0.00218 2.03086 R7 2.02786 0.00355 0.00000 0.00178 0.00178 2.02964 R8 1.81738 0.00223 0.00000 0.00111 0.00111 1.81849 A1 1.89849 -0.00207 0.00000 -0.00103 -0.00103 1.89746 A2 1.88096 -0.01158 0.00000 -0.00579 -0.00579 1.87516 A3 1.88132 -0.01139 0.00000 -0.00569 -0.00570 1.87562 A4 1.93337 0.00759 0.00000 0.00380 0.00379 1.93715 A5 1.93259 0.00732 0.00000 0.00366 0.00365 1.93624 A6 1.93524 0.00881 0.00000 0.00441 0.00437 1.93961 A7 1.88512 -0.01176 0.00000 -0.00588 -0.00590 1.87921 A8 1.88506 -0.01222 0.00000 -0.00611 -0.00613 1.87893 A9 1.88508 -0.01179 0.00000 -0.00589 -0.00591 1.87916 A10 1.93534 0.01123 0.00000 0.00562 0.00560 1.94094 A11 1.93575 0.01130 0.00000 0.00565 0.00563 1.94138 A12 1.93533 0.01123 0.00000 0.00562 0.00560 1.94093 A13 1.92605 0.00568 0.00000 0.00284 0.00284 1.92889 D1 -2.10415 0.00003 0.00000 0.00002 0.00002 -2.10414 D2 -0.00991 -0.00007 0.00000 -0.00003 -0.00003 -0.00994 D3 2.08430 -0.00018 0.00000 -0.00009 -0.00009 2.08421 D4 -0.00705 0.00126 0.00000 0.00063 0.00062 -0.00643 D5 2.08719 0.00116 0.00000 0.00058 0.00057 2.08776 D6 -2.10179 0.00104 0.00000 0.00052 0.00052 -2.10127 D7 2.08266 -0.00098 0.00000 -0.00049 -0.00049 2.08217 D8 -2.10628 -0.00108 0.00000 -0.00054 -0.00054 -2.10682 D9 -0.01208 -0.00119 0.00000 -0.00059 -0.00059 -0.01267 D10 0.02013 0.00008 0.00000 0.00004 0.00004 0.02017 D11 -2.04420 0.01101 0.00000 0.00551 0.00552 -2.03868 D12 2.08444 -0.01078 0.00000 -0.00539 -0.00540 2.07904 Item Value Threshold Converged? Maximum Force 0.074816 0.000450 NO RMS Force 0.014881 0.000300 NO Maximum Displacement 0.032346 0.001800 NO RMS Displacement 0.013690 0.001200 NO Predicted change in Energy=-3.347760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737506 1.037963 0.002463 2 6 0 0.943453 1.150610 -0.004935 3 8 0 -2.244638 2.191077 -0.658312 4 1 0 1.304985 0.278843 -0.517669 5 1 0 1.230451 2.050303 -0.517894 6 1 0 1.271945 1.164694 1.017540 7 1 0 -2.023119 0.142107 -0.514293 8 1 0 -2.055858 1.011893 1.026643 9 1 0 -1.522841 2.742974 -0.975248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683334 0.000000 3 O 1.422490 3.416635 0.000000 4 H 3.178608 1.074048 4.034383 0.000000 5 H 3.178737 1.074682 3.480772 1.773028 0.000000 6 H 3.178558 1.074039 4.028435 1.772763 1.773014 7 H 1.072925 3.174440 2.065936 3.330914 3.771862 8 H 1.072835 3.174786 2.065233 3.770615 3.776734 9 H 1.977135 3.091883 0.962304 3.778614 2.875689 6 7 8 9 6 H 0.000000 7 H 3.774870 0.000000 8 H 3.331322 1.769769 0.000000 9 H 3.777962 2.688358 2.699689 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644733 0.668567 -0.001076 2 6 0 -1.920768 -0.117871 0.000476 3 8 0 1.476003 -0.485754 0.002538 4 1 0 -2.384713 0.281444 -0.882067 5 1 0 -1.932259 -1.192469 -0.006572 6 1 0 -2.379999 0.269755 0.890652 7 1 0 0.801553 1.252355 -0.887511 8 1 0 0.801714 1.256838 0.882252 9 1 0 0.941898 -1.286069 -0.013455 --------------------------------------------------------------------- Rotational constants (GHZ): 26.8093885 4.8441043 4.3248361 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 69.5502694062 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.70D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000004 -0.000881 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1140628. 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(RHF) = -153.054284002 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039788637 0.011728186 -0.005917198 2 6 -0.048566603 -0.005055282 0.001844850 3 8 0.011040535 -0.007406571 0.004811744 4 1 -0.008662761 -0.005100170 -0.002937635 5 1 -0.009104863 0.005054741 -0.003105305 6 1 -0.008859334 -0.000164817 0.005597795 7 1 0.012845347 -0.003734653 -0.004236374 8 1 0.012401390 0.002067854 0.005653552 9 1 -0.000882348 0.002610712 -0.001711430 ------------------------------------------------------------------- Cartesian Forces: Max 0.048566603 RMS 0.013714493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075351894 RMS 0.014707579 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-03 DEPred=-3.35D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 8.4853D-01 1.2823D-01 Trust test= 1.08D+00 RLast= 4.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00230 0.01295 0.05343 0.06047 Eigenvalues --- 0.06051 0.06108 0.12972 0.13589 0.15910 Eigenvalues --- 0.16000 0.16264 0.16744 0.29442 0.37129 Eigenvalues --- 0.37230 0.37230 0.37245 0.38734 0.52672 Eigenvalues --- 0.60744 RFO step: Lambda=-3.20522815D-03 EMin= 2.74839863D-05 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.08053681 RMS(Int)= 0.06468441 Iteration 2 RMS(Cart)= 0.05183126 RMS(Int)= 0.02987658 Iteration 3 RMS(Cart)= 0.04409215 RMS(Int)= 0.00070064 Iteration 4 RMS(Cart)= 0.00008742 RMS(Int)= 0.00069913 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.07077 -0.07535 -0.07482 -0.49662 -0.57144 4.49933 R2 2.68812 -0.00895 -0.01049 0.02374 0.01325 2.70137 R3 2.02754 0.00174 0.00234 0.00125 0.00359 2.03112 R4 2.02736 0.00167 0.00224 0.00132 0.00356 2.03093 R5 2.02966 0.00263 0.00357 -0.00033 0.00323 2.03289 R6 2.03086 0.00328 0.00435 -0.00173 0.00262 2.03348 R7 2.02964 0.00262 0.00355 -0.00031 0.00324 2.03288 R8 1.81849 0.00140 0.00223 -0.00147 0.00075 1.81924 A1 1.89746 -0.00134 -0.00206 -0.02465 -0.02673 1.87073 A2 1.87516 -0.01115 -0.01159 -0.03243 -0.04411 1.83106 A3 1.87562 -0.01097 -0.01140 -0.03226 -0.04376 1.83187 A4 1.93715 0.00700 0.00757 0.02843 0.03464 1.97180 A5 1.93624 0.00674 0.00730 0.02744 0.03337 1.96961 A6 1.93961 0.00826 0.00875 0.02798 0.03439 1.97400 A7 1.87921 -0.01094 -0.01180 -0.01934 -0.03173 1.84749 A8 1.87893 -0.01144 -0.01226 -0.01764 -0.03048 1.84844 A9 1.87916 -0.01096 -0.01183 -0.01935 -0.03176 1.84740 A10 1.94094 0.01032 0.01119 0.01716 0.02767 1.96861 A11 1.94138 0.01039 0.01126 0.01812 0.02868 1.97006 A12 1.94093 0.01032 0.01119 0.01713 0.02764 1.96857 A13 1.92889 0.00531 0.00568 0.01745 0.02313 1.95202 D1 -2.10414 0.00004 0.00003 -0.00030 -0.00026 -2.10440 D2 -0.00994 -0.00006 -0.00007 -0.00035 -0.00041 -0.01036 D3 2.08421 -0.00018 -0.00018 -0.00043 -0.00061 2.08359 D4 -0.00643 0.00125 0.00125 0.00123 0.00241 -0.00401 D5 2.08776 0.00115 0.00115 0.00118 0.00226 2.09003 D6 -2.10127 0.00103 0.00104 0.00109 0.00206 -2.09921 D7 2.08217 -0.00097 -0.00097 -0.00076 -0.00166 2.08051 D8 -2.10682 -0.00107 -0.00107 -0.00080 -0.00181 -2.10863 D9 -0.01267 -0.00119 -0.00118 -0.00089 -0.00201 -0.01468 D10 0.02017 0.00008 0.00008 0.00100 0.00106 0.02123 D11 -2.03868 0.01041 0.01104 0.03906 0.05160 -1.98708 D12 2.07904 -0.01017 -0.01081 -0.03740 -0.04969 2.02934 Item Value Threshold Converged? Maximum Force 0.075352 0.000450 NO RMS Force 0.014708 0.000300 NO Maximum Displacement 0.412963 0.001800 NO RMS Displacement 0.175104 0.001200 NO Predicted change in Energy=-4.781484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606024 1.028496 0.010559 2 6 0 0.771277 1.158014 -0.012925 3 8 0 -2.099064 2.193137 -0.655778 4 1 0 1.108340 0.279040 -0.533552 5 1 0 1.011921 2.068678 -0.533224 6 1 0 1.074772 1.174991 1.018991 7 1 0 -1.838533 0.117307 -0.509939 8 1 0 -1.871971 0.999187 1.051442 9 1 0 -1.383845 2.751614 -0.977277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380943 0.000000 3 O 1.429504 3.118269 0.000000 4 H 2.868015 1.075759 3.737130 0.000000 5 H 2.869026 1.076071 3.115885 1.792233 0.000000 6 H 2.867937 1.075754 3.730242 1.792831 1.792205 7 H 1.074823 2.853279 2.097191 2.951402 3.454486 8 H 1.074721 2.853921 2.095636 3.451531 3.460030 9 H 1.998579 2.848524 0.962703 3.538573 2.530470 6 7 8 9 6 H 0.000000 7 H 3.455961 0.000000 8 H 2.952160 1.793528 0.000000 9 H 3.537743 2.713801 2.724880 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514620 0.678530 -0.001210 2 6 0 -1.716075 -0.153867 0.000586 3 8 0 1.387783 -0.453307 0.002555 4 1 0 -2.175117 0.233805 -0.891741 5 1 0 -1.630627 -1.226515 -0.006815 6 1 0 -2.169121 0.221871 0.901040 7 1 0 0.590620 1.264057 -0.899334 8 1 0 0.591494 1.267914 0.894190 9 1 0 0.899210 -1.282655 -0.014039 --------------------------------------------------------------------- Rotational constants (GHZ): 26.8589134 5.8782563 5.1407484 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 72.0387554542 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.49D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.000043 -0.000054 -0.017000 Ang= -1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1140839. 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(RHF) = -153.103102364 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.074155236 0.017633182 -0.008536515 2 6 -0.073491067 -0.009524686 0.003883483 3 8 0.000746794 -0.011142664 0.006633462 4 1 -0.003076074 -0.001381012 -0.000942493 5 1 -0.004252505 0.002329801 -0.001427319 6 1 -0.003147819 0.000080312 0.001555766 7 1 0.004673488 0.001121262 -0.001948983 8 1 0.004505151 0.002388190 0.000114311 9 1 -0.000113204 -0.001504385 0.000668288 ------------------------------------------------------------------- Cartesian Forces: Max 0.074155236 RMS 0.020784639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084331462 RMS 0.015220824 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.88D-02 DEPred=-4.78D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 8.4853D-01 1.7642D+00 Trust test= 1.02D+00 RLast= 5.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.31615 0.00230 0.00234 0.01295 0.05682 Eigenvalues --- 0.06373 0.06375 0.06612 0.12090 0.13378 Eigenvalues --- 0.15842 0.16000 0.16066 0.21095 0.34268 Eigenvalues --- 0.37186 0.37230 0.37230 0.37240 0.42078 Eigenvalues --- 0.55503 RFO step: Lambda=-3.18011174D-01 EMin=-3.16149459D-01 I= 1 Eig= -3.16D-01 Dot1= 1.41D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.41D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.21D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10348933 RMS(Int)= 0.01486046 Iteration 2 RMS(Cart)= 0.01605427 RMS(Int)= 0.00974949 Iteration 3 RMS(Cart)= 0.00008103 RMS(Int)= 0.00974922 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00974922 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00974922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49933 -0.08433 0.00000 -0.22307 -0.22307 4.27626 R2 2.70137 -0.01393 0.00000 0.04661 0.04661 2.74798 R3 2.03112 -0.00102 0.00000 -0.02807 -0.02807 2.00305 R4 2.03093 -0.00107 0.00000 -0.02761 -0.02761 2.00332 R5 2.03289 0.00062 0.00000 -0.01559 -0.01559 2.01730 R6 2.03348 0.00171 0.00000 -0.01462 -0.01462 2.01886 R7 2.03288 0.00061 0.00000 -0.01562 -0.01562 2.01726 R8 1.81924 -0.00118 0.00000 -0.02525 -0.02525 1.79399 A1 1.87073 0.01037 0.00000 0.14327 0.13846 2.00920 A2 1.83106 -0.00630 0.00000 0.13433 0.13266 1.96372 A3 1.83187 -0.00625 0.00000 0.13139 0.12968 1.96154 A4 1.97180 -0.00112 0.00000 -0.13956 -0.15334 1.81845 A5 1.96961 -0.00124 0.00000 -0.13691 -0.15055 1.81906 A6 1.97400 0.00420 0.00000 -0.06958 -0.09521 1.87880 A7 1.84749 -0.00370 0.00000 0.16522 0.15191 1.99940 A8 1.84844 -0.00623 0.00000 0.12753 0.11643 1.96487 A9 1.84740 -0.00373 0.00000 0.16516 0.15185 1.99925 A10 1.96861 0.00403 0.00000 -0.12824 -0.13787 1.83074 A11 1.97006 0.00365 0.00000 -0.13549 -0.14898 1.82108 A12 1.96857 0.00402 0.00000 -0.12830 -0.13792 1.83065 A13 1.95202 -0.00208 0.00000 -0.14408 -0.14408 1.80794 D1 -2.10440 0.00023 0.00000 0.00381 0.00463 -2.09977 D2 -0.01036 -0.00003 0.00000 0.00048 0.00042 -0.00993 D3 2.08359 -0.00031 0.00000 -0.00297 -0.00392 2.07967 D4 -0.00401 0.00077 0.00000 -0.01824 -0.01586 -0.01988 D5 2.09003 0.00051 0.00000 -0.02156 -0.02007 2.06996 D6 -2.09921 0.00024 0.00000 -0.02502 -0.02441 -2.12362 D7 2.08051 -0.00021 0.00000 0.02442 0.02388 2.10439 D8 -2.10863 -0.00047 0.00000 0.02110 0.01967 -2.08896 D9 -0.01468 -0.00074 0.00000 0.01764 0.01533 0.00065 D10 0.02123 0.00010 0.00000 0.00051 0.00035 0.02159 D11 -1.98708 0.00199 0.00000 -0.17488 -0.15018 -2.13725 D12 2.02934 -0.00181 0.00000 0.17332 0.14877 2.17811 Item Value Threshold Converged? Maximum Force 0.084331 0.000450 NO RMS Force 0.015221 0.000300 NO Maximum Displacement 0.185993 0.001800 NO RMS Displacement 0.098079 0.001200 NO Predicted change in Energy=-6.687698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532249 1.046683 0.001629 2 6 0 0.728845 1.136995 -0.001568 3 8 0 -2.195727 2.168114 -0.643964 4 1 0 1.204917 0.316909 -0.491864 5 1 0 1.103913 2.007162 -0.494999 6 1 0 1.173195 1.158972 0.968792 7 1 0 -1.905151 0.195556 -0.508333 8 1 0 -1.934511 1.035522 0.982391 9 1 0 -1.476360 2.704551 -0.953789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262899 0.000000 3 O 1.454167 3.166861 0.000000 4 H 2.875445 1.067509 3.874852 0.000000 5 H 2.849300 1.068336 3.306920 1.693271 0.000000 6 H 2.875315 1.067486 3.868977 1.686295 1.693195 7 H 1.059969 2.842720 1.998453 3.112479 3.512344 8 H 1.060110 2.841116 1.999007 3.542011 3.515506 9 H 1.914281 2.868255 0.949339 3.619869 2.711945 6 7 8 9 6 H 0.000000 7 H 3.547715 0.000000 8 H 3.110187 1.711333 0.000000 9 H 3.620120 2.584056 2.596989 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432336 0.624251 -0.001396 2 6 0 -1.699119 -0.135755 0.000511 3 8 0 1.455966 -0.408593 0.002827 4 1 0 -2.281220 0.173681 -0.839121 5 1 0 -1.754194 -1.202654 -0.005387 6 1 0 -2.276094 0.163995 0.847138 7 1 0 0.654684 1.206935 -0.858469 8 1 0 0.652096 1.212295 0.852854 9 1 0 0.957702 -1.216482 -0.014326 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8349464 5.6946531 5.0884952 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 72.3869124717 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.10D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000256 0.000056 -0.006403 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1140786. 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(RHF) = -153.098816029 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033788583 0.014791829 -0.007255932 2 6 -0.050843696 -0.002015210 0.000010337 3 8 0.024031669 -0.010191425 0.006803200 4 1 -0.015641797 -0.018472052 -0.011238824 5 1 -0.015126724 0.016748345 -0.009982118 6 1 -0.016356817 0.000173979 0.021103954 7 1 0.018906232 -0.020889259 -0.008538218 8 1 0.017977556 -0.002974392 0.022460040 9 1 0.003264995 0.022828185 -0.013362439 ------------------------------------------------------------------- Cartesian Forces: Max 0.050843696 RMS 0.018436662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098033009 RMS 0.022952394 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00230 0.01295 0.04417 0.04799 Eigenvalues --- 0.05004 0.05311 0.10799 0.13283 0.14142 Eigenvalues --- 0.15971 0.16000 0.17833 0.22603 0.34178 Eigenvalues --- 0.37230 0.37230 0.37237 0.37338 0.45325 Eigenvalues --- 0.57606 RFO step: Lambda=-8.74718590D-02 EMin= 2.07237641D-03 Quartic linear search produced a step of -0.61226. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.13133095 RMS(Int)= 0.08810469 Iteration 2 RMS(Cart)= 0.05598043 RMS(Int)= 0.05312858 Iteration 3 RMS(Cart)= 0.05135142 RMS(Int)= 0.01841116 Iteration 4 RMS(Cart)= 0.02692524 RMS(Int)= 0.00224466 Iteration 5 RMS(Cart)= 0.00004173 RMS(Int)= 0.00224452 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00224452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27626 -0.09803 0.13658 -0.84146 -0.70488 3.57138 R2 2.74798 0.00020 -0.02854 -0.02690 -0.05544 2.69254 R3 2.00305 0.01423 0.01719 -0.00512 0.01207 2.01512 R4 2.00332 0.01399 0.01690 -0.00524 0.01166 2.01498 R5 2.01730 0.01238 0.00955 0.00188 0.01143 2.02873 R6 2.01886 0.01294 0.00895 0.00538 0.01433 2.03319 R7 2.01726 0.01238 0.00957 0.00183 0.01139 2.02865 R8 1.79399 0.01973 0.01546 -0.00679 0.00867 1.80266 A1 2.00920 -0.02032 -0.08478 0.05574 -0.02764 1.98155 A2 1.96372 -0.01630 -0.08122 -0.04044 -0.12371 1.84001 A3 1.96154 -0.01591 -0.07940 -0.04019 -0.12164 1.83990 A4 1.81845 0.02310 0.09389 -0.00010 0.09908 1.91754 A5 1.81906 0.02266 0.09218 -0.00115 0.09624 1.91530 A6 1.87880 0.01352 0.05829 0.03155 0.08989 1.96869 A7 1.99940 -0.02103 -0.09301 -0.01666 -0.10902 1.89038 A8 1.96487 -0.01730 -0.07128 -0.03337 -0.10494 1.85993 A9 1.99925 -0.02106 -0.09297 -0.01682 -0.10915 1.89010 A10 1.83074 0.02179 0.08441 0.02660 0.11072 1.94146 A11 1.82108 0.02461 0.09121 0.02359 0.11643 1.93751 A12 1.83065 0.02180 0.08444 0.02656 0.11069 1.94134 A13 1.80794 0.03214 0.08822 -0.00919 0.07903 1.88697 D1 -2.09977 -0.00018 -0.00283 0.00217 -0.00116 -2.10093 D2 -0.00993 -0.00007 -0.00026 -0.00039 -0.00062 -0.01055 D3 2.07967 0.00002 0.00240 -0.00311 -0.00014 2.07954 D4 -0.01988 0.00300 0.00971 0.01201 0.01876 -0.00112 D5 2.06996 0.00310 0.01229 0.00945 0.01930 2.08926 D6 -2.12362 0.00320 0.01495 0.00673 0.01978 -2.10384 D7 2.10439 -0.00313 -0.01462 -0.00636 -0.01912 2.08527 D8 -2.08896 -0.00303 -0.01205 -0.00892 -0.01858 -2.10753 D9 0.00065 -0.00293 -0.00939 -0.01165 -0.01809 -0.01744 D10 0.02159 0.00005 -0.00022 0.00124 0.00107 0.02266 D11 -2.13725 0.01628 0.09195 0.01810 0.10453 -2.03272 D12 2.17811 -0.01601 -0.09109 -0.01612 -0.10174 2.07637 Item Value Threshold Converged? Maximum Force 0.098033 0.000450 NO RMS Force 0.022952 0.000300 NO Maximum Displacement 0.608358 0.001800 NO RMS Displacement 0.258681 0.001200 NO Predicted change in Energy=-7.747803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362824 1.050890 0.003000 2 6 0 0.524608 1.146239 -0.011424 3 8 0 -1.993338 2.158782 -0.633529 4 1 0 0.901959 0.283714 -0.527347 5 1 0 0.781984 2.053607 -0.529149 6 1 0 0.868708 1.167755 1.005221 7 1 0 -1.605255 0.150069 -0.513586 8 1 0 -1.637417 1.023232 1.032946 9 1 0 -1.311553 2.736175 -0.967834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.889894 0.000000 3 O 1.424830 2.784297 0.000000 4 H 2.449300 1.073555 3.451073 0.000000 5 H 2.426690 1.075917 2.779275 1.773956 0.000000 6 H 2.449049 1.073515 3.443682 1.769576 1.773851 7 H 1.066355 2.404338 2.049371 2.510812 3.053295 8 H 1.066281 2.404203 2.047753 3.070804 3.058646 9 H 1.945593 2.610384 0.953926 3.332901 2.245271 6 7 8 9 6 H 0.000000 7 H 3.076192 0.000000 8 H 2.510442 1.776291 0.000000 9 H 3.332631 2.642072 2.653956 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263256 0.610477 -0.001543 2 6 0 -1.442252 -0.203731 0.000764 3 8 0 1.339477 -0.323264 0.002741 4 1 0 -1.968181 0.112548 -0.880081 5 1 0 -1.274823 -1.266520 -0.005813 6 1 0 -1.960720 0.102638 0.889451 7 1 0 0.296180 1.197316 -0.891289 8 1 0 0.296195 1.202017 0.884995 9 1 0 0.969514 -1.202357 -0.014512 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9909144 7.4400304 6.5304492 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 77.0508190486 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.49D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 0.000305 -0.000067 -0.043845 Ang= 5.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 0.000054 -0.000132 -0.036332 Ang= 4.16 deg. Keep R1 ints in memory in canonical form, NReq=1141015. 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(RHF) = -153.181849236 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075719947 0.003195931 -0.000180992 2 6 -0.078545074 -0.002587371 -0.000133832 3 8 0.002203992 -0.001240254 0.001143210 4 1 -0.000169938 -0.003289117 -0.002952403 5 1 0.002120841 0.003432684 -0.001936105 6 1 -0.000277458 0.000943756 0.004318136 7 1 -0.001323108 -0.008404760 -0.000697245 8 1 -0.001613968 -0.003765438 0.007396286 9 1 0.001884766 0.011714569 -0.006957056 ------------------------------------------------------------------- Cartesian Forces: Max 0.078545074 RMS 0.021361317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076841795 RMS 0.014127794 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -7.87D-02 DEPred=-7.75D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-01 DXNew= 1.4270D+00 2.8386D+00 Trust test= 1.02D+00 RLast= 9.46D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00626 0.01295 0.04927 0.05944 Eigenvalues --- 0.06125 0.06390 0.11486 0.13708 0.13907 Eigenvalues --- 0.16000 0.16050 0.18140 0.24675 0.33366 Eigenvalues --- 0.37230 0.37230 0.37238 0.37622 0.47608 Eigenvalues --- 0.62522 RFO step: Lambda=-1.37853460D-02 EMin= 2.29999050D-03 Quartic linear search produced a step of 0.97380. Iteration 1 RMS(Cart)= 0.04861002 RMS(Int)= 0.18136425 Iteration 2 RMS(Cart)= 0.05178846 RMS(Int)= 0.14654691 Iteration 3 RMS(Cart)= 0.05124519 RMS(Int)= 0.11174436 Iteration 4 RMS(Cart)= 0.05120950 RMS(Int)= 0.07694599 Iteration 5 RMS(Cart)= 0.05116900 RMS(Int)= 0.04216110 Iteration 6 RMS(Cart)= 0.05112612 RMS(Int)= 0.00757239 Iteration 7 RMS(Cart)= 0.01069940 RMS(Int)= 0.00196994 Iteration 8 RMS(Cart)= 0.00000899 RMS(Int)= 0.00196992 Iteration 9 RMS(Cart)= 0.00000002 RMS(Int)= 0.00196992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57138 -0.07684 -0.90363 -0.33594 -1.23957 2.33181 R2 2.69254 0.00893 -0.00860 0.06061 0.05201 2.74455 R3 2.01512 0.00774 -0.01558 0.02009 0.00451 2.01963 R4 2.01498 0.00766 -0.01553 0.02012 0.00459 2.01957 R5 2.02873 0.00400 -0.00406 0.00164 -0.00241 2.02631 R6 2.03319 0.00433 -0.00028 0.00009 -0.00020 2.03299 R7 2.02865 0.00402 -0.00412 0.00175 -0.00237 2.02628 R8 1.80266 0.01088 -0.01615 0.01821 0.00206 1.80472 A1 1.98155 -0.00574 0.10792 -0.05174 0.05483 2.03639 A2 1.84001 0.00072 0.00872 0.02533 0.03445 1.87446 A3 1.83990 0.00077 0.00783 0.02556 0.03384 1.87374 A4 1.91754 0.00309 -0.05284 0.02367 -0.03314 1.88439 A5 1.91530 0.00298 -0.05289 0.02358 -0.03318 1.88211 A6 1.96869 -0.00228 -0.00518 -0.04984 -0.05803 1.91066 A7 1.89038 -0.00231 0.04177 0.00539 0.04484 1.93522 A8 1.85993 0.00225 0.01119 0.06337 0.07218 1.93211 A9 1.89010 -0.00223 0.04158 0.00641 0.04566 1.93575 A10 1.94146 0.00000 -0.02644 -0.02711 -0.05580 1.88566 A11 1.93751 0.00216 -0.03170 -0.01570 -0.04956 1.88795 A12 1.94134 -0.00003 -0.02652 -0.02720 -0.05600 1.88534 A13 1.88697 0.01518 -0.06335 0.11671 0.05336 1.94032 D1 -2.10093 -0.00005 0.00337 -0.00652 -0.00321 -2.10414 D2 -0.01055 -0.00004 -0.00019 -0.00071 -0.00094 -0.01149 D3 2.07954 -0.00002 -0.00395 0.00552 0.00158 2.08111 D4 -0.00112 0.00094 0.00282 0.00980 0.01372 0.01260 D5 2.08926 0.00095 -0.00075 0.01562 0.01599 2.10525 D6 -2.10384 0.00097 -0.00451 0.02185 0.01850 -2.08534 D7 2.08527 -0.00095 0.00463 -0.02294 -0.01943 2.06584 D8 -2.10753 -0.00094 0.00107 -0.01713 -0.01716 -2.12470 D9 -0.01744 -0.00093 -0.00269 -0.01090 -0.01465 -0.03209 D10 0.02266 0.00010 0.00139 0.00212 0.00349 0.02615 D11 -2.03272 0.00074 -0.04445 -0.01304 -0.05262 -2.08534 D12 2.07637 -0.00054 0.04579 0.01761 0.05856 2.13493 Item Value Threshold Converged? Maximum Force 0.076842 0.000450 NO RMS Force 0.014128 0.000300 NO Maximum Displacement 0.647925 0.001800 NO RMS Displacement 0.274335 0.001200 NO Predicted change in Energy=-8.945167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048899 1.053798 0.008047 2 6 0 0.181741 1.140859 -0.015480 3 8 0 -1.791122 2.135561 -0.615025 4 1 0 0.614490 0.302682 -0.525352 5 1 0 0.489955 2.036501 -0.525579 6 1 0 0.582359 1.170730 0.978682 7 1 0 -1.314432 0.144235 -0.486317 8 1 0 -1.345286 1.001575 1.033506 9 1 0 -1.201933 2.784521 -0.994184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.233939 0.000000 3 O 1.452352 2.289339 0.000000 4 H 1.901460 1.072279 3.025633 0.000000 5 H 1.902244 1.075812 2.284979 1.738285 0.000000 6 H 1.901790 1.072262 3.017319 1.736853 1.738073 7 H 1.068742 1.858354 2.051628 1.935812 2.614961 8 H 1.068709 1.857843 2.049963 2.599848 2.621054 9 H 2.005813 2.360940 0.955015 3.111064 1.908300 6 7 8 9 6 H 0.000000 7 H 2.607246 0.000000 8 H 1.935829 1.745236 0.000000 9 H 3.111305 2.691040 2.703881 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077761 0.494425 -0.002078 2 6 0 -1.045868 -0.270667 0.001178 3 8 0 1.238471 -0.119443 0.002918 4 1 0 -1.660554 -0.112927 -0.863149 5 1 0 -0.720292 -1.296017 -0.004171 6 1 0 -1.650476 -0.119130 0.873664 7 1 0 -0.154372 1.103044 -0.877248 8 1 0 -0.155095 1.110193 0.867972 9 1 0 1.174802 -1.072165 -0.015011 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6317740 10.5151268 9.2918754 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 86.9924024518 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 6.34D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995991 0.000681 -0.000178 -0.089451 Ang= 10.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141334. 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(RHF) = -153.116244953 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.347576798 -0.029613965 0.009166860 2 6 0.352254073 0.031826049 -0.010424351 3 8 -0.017227014 -0.007355789 0.004737882 4 1 0.023119277 0.000349166 -0.002918132 5 1 0.020728859 0.003766554 -0.001890959 6 1 0.023102955 0.003445258 0.001930770 7 1 -0.030319591 -0.006207845 -0.000468292 8 1 -0.030598741 -0.003499181 0.004382925 9 1 0.006516980 0.007289753 -0.004516703 ------------------------------------------------------------------- Cartesian Forces: Max 0.352254073 RMS 0.096403893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.421116653 RMS 0.074523131 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 6.56D-02 DEPred=-8.95D-02 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.26D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.04411 0.05444 0.05478 Eigenvalues --- 0.06028 0.09889 0.12878 0.14195 0.16000 Eigenvalues --- 0.16038 0.17540 0.23520 0.33257 0.37230 Eigenvalues --- 0.37230 0.37237 0.37433 0.42850 0.46768 Eigenvalues --- 0.59244 RFO step: Lambda=-2.68830939D-02 EMin= 2.30000413D-03 Quartic linear search produced a step of -0.48972. Iteration 1 RMS(Cart)= 0.12578950 RMS(Int)= 0.06256639 Iteration 2 RMS(Cart)= 0.05081906 RMS(Int)= 0.02769091 Iteration 3 RMS(Cart)= 0.04063445 RMS(Int)= 0.00231271 Iteration 4 RMS(Cart)= 0.00012908 RMS(Int)= 0.00231031 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00231031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33181 0.42112 0.60705 -0.05214 0.55490 2.88671 R2 2.74455 0.00533 -0.02547 0.04630 0.02083 2.76538 R3 2.01963 0.01303 -0.00221 0.01685 0.01464 2.03427 R4 2.01957 0.01286 -0.00225 0.01665 0.01440 2.03397 R5 2.02631 0.01045 0.00118 0.01777 0.01895 2.04526 R6 2.03299 0.00997 0.00010 0.01899 0.01908 2.05207 R7 2.02628 0.01052 0.00116 0.01785 0.01901 2.04529 R8 1.80472 0.01077 -0.00101 0.00997 0.00896 1.81368 A1 2.03639 -0.00130 -0.02685 0.07704 0.04886 2.08524 A2 1.87446 0.02443 -0.01687 0.12024 0.10216 1.97662 A3 1.87374 0.02458 -0.01657 0.11886 0.10116 1.97490 A4 1.88439 -0.01634 0.01623 -0.09202 -0.07882 1.80557 A5 1.88211 -0.01656 0.01625 -0.09353 -0.08018 1.80193 A6 1.91066 -0.01605 0.02842 -0.14596 -0.12468 1.78598 A7 1.93522 0.02076 -0.02196 0.11106 0.08630 2.02152 A8 1.93211 0.01658 -0.03535 0.10688 0.06977 2.00189 A9 1.93575 0.02091 -0.02236 0.11196 0.08679 2.02255 A10 1.88566 -0.02034 0.02733 -0.11701 -0.09115 1.79450 A11 1.88795 -0.02035 0.02427 -0.11196 -0.09088 1.79707 A12 1.88534 -0.02040 0.02742 -0.11708 -0.09114 1.79420 A13 1.94032 0.00029 -0.02613 0.03766 0.01153 1.95185 D1 -2.10414 0.00086 0.00157 -0.00209 -0.00016 -2.10430 D2 -0.01149 -0.00018 0.00046 -0.00590 -0.00548 -0.01697 D3 2.08111 -0.00118 -0.00077 -0.00914 -0.01035 2.07077 D4 0.01260 -0.00233 -0.00672 0.02312 0.01687 0.02946 D5 2.10525 -0.00337 -0.00783 0.01931 0.01154 2.11679 D6 -2.08534 -0.00436 -0.00906 0.01608 0.00668 -2.07866 D7 2.06584 0.00426 0.00952 -0.02377 -0.01387 2.05197 D8 -2.12470 0.00323 0.00840 -0.02758 -0.01920 -2.14390 D9 -0.03209 0.00223 0.00717 -0.03082 -0.02406 -0.05616 D10 0.02615 0.00012 -0.00171 0.01450 0.01277 0.03892 D11 -2.08534 -0.01823 0.02577 -0.12349 -0.09185 -2.17720 D12 2.13493 0.01849 -0.02868 0.14909 0.11456 2.24949 Item Value Threshold Converged? Maximum Force 0.421117 0.000450 NO RMS Force 0.074523 0.000300 NO Maximum Displacement 0.523577 0.001800 NO RMS Displacement 0.213907 0.001200 NO Predicted change in Energy=-1.072275D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172814 1.060721 0.001238 2 6 0 0.353258 1.128400 -0.004109 3 8 0 -1.943639 2.140593 -0.616150 4 1 0 0.859804 0.309034 -0.497500 5 1 0 0.767020 2.001202 -0.500314 6 1 0 0.828317 1.157485 0.967946 7 1 0 -1.560559 0.174526 -0.471137 8 1 0 -1.590048 0.994754 0.991212 9 1 0 -1.374466 2.803748 -1.012890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527582 0.000000 3 O 1.463374 2.583576 0.000000 4 H 2.223805 1.082305 3.350817 0.000000 5 H 2.213372 1.085910 2.716711 1.694712 0.000000 6 H 2.224503 1.082320 3.340599 1.693633 1.694521 7 H 1.076487 2.188764 2.008282 2.424241 2.958922 8 H 1.076329 2.187456 2.005389 2.947583 2.965359 9 H 2.026637 2.609494 0.959757 3.388389 2.343667 6 7 8 9 6 H 0.000000 7 H 2.957008 0.000000 8 H 2.423945 1.676933 0.000000 9 H 3.389121 2.690898 2.708386 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075072 0.533222 -0.002666 2 6 0 -1.261769 -0.205930 0.001205 3 8 0 1.321661 -0.233216 0.004572 4 1 0 -1.913073 -0.006749 -0.839934 5 1 0 -1.181545 -1.288839 -0.007371 6 1 0 -1.902176 -0.019666 0.853614 7 1 0 0.192591 1.194546 -0.843894 8 1 0 0.191617 1.201446 0.833024 9 1 0 1.159482 -1.178763 -0.023248 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1270534 8.4366871 7.4553022 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.3794113522 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 0.000104 -0.000062 -0.032041 Ang= 3.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998406 -0.000663 0.000132 0.056428 Ang= -6.47 deg. Keep R1 ints in memory in canonical form, NReq=1141145. 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(RHF) = -153.206735571 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031190288 -0.005533235 0.002464562 2 6 0.028053272 0.007108175 -0.003429644 3 8 0.011045634 0.000161261 0.000951755 4 1 -0.011216024 -0.007430889 -0.004874274 5 1 -0.009987960 0.005758491 -0.003611149 6 1 -0.011528140 0.000408212 0.008492283 7 1 0.010799815 -0.006807324 -0.007147775 8 1 0.010080251 0.002700898 0.009624606 9 1 0.003943439 0.003634411 -0.002470365 ------------------------------------------------------------------- Cartesian Forces: Max 0.031190288 RMS 0.010520042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020532716 RMS 0.008272182 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -2.49D-02 DEPred=-1.07D-01 R= 2.32D-01 Trust test= 2.32D-01 RLast= 8.73D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.03766 0.04552 0.04699 Eigenvalues --- 0.05263 0.09081 0.13253 0.14486 0.15889 Eigenvalues --- 0.16000 0.16587 0.20261 0.23695 0.33341 Eigenvalues --- 0.37230 0.37230 0.37238 0.37559 0.46590 Eigenvalues --- 0.59277 RFO step: Lambda=-9.27348024D-03 EMin= 2.29994823D-03 Quartic linear search produced a step of -0.16814. Iteration 1 RMS(Cart)= 0.07554572 RMS(Int)= 0.00268554 Iteration 2 RMS(Cart)= 0.00317224 RMS(Int)= 0.00085173 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00085172 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88671 -0.00440 0.11512 -0.10273 0.01239 2.89910 R2 2.76538 -0.00445 -0.01225 -0.02001 -0.03226 2.73312 R3 2.03427 0.00485 -0.00322 0.01756 0.01434 2.04861 R4 2.03397 0.00478 -0.00319 0.01733 0.01414 2.04810 R5 2.04526 0.00260 -0.00278 0.00460 0.00182 2.04708 R6 2.05207 0.00247 -0.00318 0.00493 0.00176 2.05383 R7 2.04529 0.00258 -0.00280 0.00461 0.00181 2.04710 R8 1.81368 0.00587 -0.00185 0.01305 0.01120 1.82488 A1 2.08524 -0.02053 -0.01743 -0.07852 -0.09665 1.98860 A2 1.97662 -0.00591 -0.02297 -0.02594 -0.04831 1.92831 A3 1.97490 -0.00558 -0.02270 -0.02401 -0.04618 1.92872 A4 1.80557 0.01538 0.01883 0.05910 0.07619 1.88177 A5 1.80193 0.01497 0.01906 0.05565 0.07295 1.87488 A6 1.78598 0.00807 0.03072 0.03990 0.06986 1.85583 A7 2.02152 -0.01224 -0.02205 -0.05572 -0.07857 1.94295 A8 2.00189 -0.00917 -0.02387 -0.02744 -0.05159 1.95030 A9 2.02255 -0.01226 -0.02227 -0.05527 -0.07832 1.94423 A10 1.79450 0.01264 0.02471 0.04873 0.07316 1.86766 A11 1.79707 0.01493 0.02361 0.06800 0.09042 1.88748 A12 1.79420 0.01266 0.02474 0.04867 0.07316 1.86736 A13 1.95185 -0.00105 -0.01091 0.02694 0.01603 1.96788 D1 -2.10430 -0.00006 0.00057 -0.00695 -0.00616 -2.11045 D2 -0.01697 -0.00007 0.00108 -0.00736 -0.00628 -0.02325 D3 2.07077 -0.00008 0.00147 -0.00755 -0.00633 2.06444 D4 0.02946 -0.00126 -0.00514 -0.01426 -0.01850 0.01096 D5 2.11679 -0.00127 -0.00463 -0.01467 -0.01862 2.09816 D6 -2.07866 -0.00128 -0.00423 -0.01486 -0.01867 -2.09733 D7 2.05197 0.00125 0.00560 0.00284 0.00802 2.05999 D8 -2.14390 0.00125 0.00611 0.00243 0.00790 -2.13600 D9 -0.05616 0.00123 0.00651 0.00225 0.00785 -0.04831 D10 0.03892 0.00006 -0.00273 0.01354 0.01073 0.04965 D11 -2.17720 0.00933 0.02429 0.05325 0.07984 -2.09735 D12 2.24949 -0.00898 -0.02911 -0.02604 -0.05737 2.19212 Item Value Threshold Converged? Maximum Force 0.020533 0.000450 NO RMS Force 0.008272 0.000300 NO Maximum Displacement 0.216887 0.001800 NO RMS Displacement 0.077208 0.001200 NO Predicted change in Energy=-7.202862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189928 1.038647 0.013560 2 6 0 0.340028 1.148045 -0.015574 3 8 0 -1.869811 2.150372 -0.613833 4 1 0 0.785455 0.305424 -0.530413 5 1 0 0.669719 2.046142 -0.531274 6 1 0 0.752485 1.188244 0.985301 7 1 0 -1.514747 0.129832 -0.480168 8 1 0 -1.546635 0.974761 1.034991 9 1 0 -1.259694 2.788996 -1.004294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534138 0.000000 3 O 1.446304 2.499192 0.000000 4 H 2.176157 1.083270 3.234382 0.000000 5 H 2.184073 1.086840 2.543008 1.744561 0.000000 6 H 2.177068 1.083277 3.218595 1.754379 1.744374 7 H 1.084075 2.166286 2.055850 2.307442 2.906329 8 H 1.083809 2.166382 2.050640 2.887411 2.917751 9 H 2.025986 2.495876 0.965682 3.251973 2.120899 6 7 8 9 6 H 0.000000 7 H 2.899686 0.000000 8 H 2.309545 1.735116 0.000000 9 H 3.251117 2.722300 2.744534 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079789 0.572804 -0.003360 2 6 0 -1.223461 -0.236575 0.001798 3 8 0 1.275725 -0.240493 0.005642 4 1 0 -1.830329 -0.011565 -0.866853 5 1 0 -1.032996 -1.306507 -0.011939 6 1 0 -1.812674 -0.031256 0.887327 7 1 0 0.123050 1.216662 -0.874448 8 1 0 0.124759 1.225581 0.860644 9 1 0 1.084415 -1.186345 -0.030500 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2765872 9.0430866 7.8364745 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.0865170280 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.64D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000473 -0.000267 -0.005390 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.213110795 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009053092 -0.001037996 0.000056940 2 6 0.010345364 -0.001002417 0.000896528 3 8 -0.003780720 0.002205845 -0.000502159 4 1 0.000406690 -0.000026957 0.000727294 5 1 -0.001988728 -0.000535917 0.000182777 6 1 0.000387071 -0.000428295 -0.000333808 7 1 0.001676933 0.002194400 -0.001408616 8 1 0.001568228 0.002230178 -0.001270772 9 1 0.000438254 -0.003598842 0.001651816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345364 RMS 0.003050400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008955318 RMS 0.002240294 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -6.38D-03 DEPred=-7.20D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.2000D+00 8.3127D-01 Trust test= 8.85D-01 RLast= 2.77D-01 DXMaxT set to 8.31D-01 ITU= 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01291 0.04511 0.05330 0.05350 Eigenvalues --- 0.05749 0.11648 0.13959 0.14080 0.16000 Eigenvalues --- 0.16238 0.17512 0.23730 0.32523 0.37208 Eigenvalues --- 0.37230 0.37230 0.37326 0.44795 0.57233 Eigenvalues --- 0.70643 RFO step: Lambda=-5.73227599D-04 EMin= 2.29867235D-03 Quartic linear search produced a step of -0.01287. Iteration 1 RMS(Cart)= 0.01349923 RMS(Int)= 0.00014302 Iteration 2 RMS(Cart)= 0.00015528 RMS(Int)= 0.00003260 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89910 0.00896 -0.00016 0.01613 0.01597 2.91507 R2 2.73312 0.00000 0.00042 0.00343 0.00384 2.73696 R3 2.04861 -0.00170 -0.00018 -0.00449 -0.00468 2.04393 R4 2.04810 -0.00185 -0.00018 -0.00487 -0.00505 2.04305 R5 2.04708 -0.00016 -0.00002 -0.00081 -0.00084 2.04625 R6 2.05383 -0.00113 -0.00002 -0.00365 -0.00367 2.05016 R7 2.04710 -0.00018 -0.00002 -0.00087 -0.00089 2.04621 R8 1.82488 -0.00277 -0.00014 -0.00422 -0.00436 1.82051 A1 1.98860 0.00398 0.00124 0.01017 0.01147 2.00007 A2 1.92831 -0.00173 0.00062 -0.01369 -0.01308 1.91523 A3 1.92872 -0.00176 0.00059 -0.01503 -0.01443 1.91428 A4 1.88177 -0.00133 -0.00098 -0.00109 -0.00199 1.87978 A5 1.87488 -0.00145 -0.00094 -0.00313 -0.00398 1.87090 A6 1.85583 0.00223 -0.00090 0.02451 0.02362 1.87945 A7 1.94295 0.00096 0.00101 0.00214 0.00318 1.94614 A8 1.95030 -0.00266 0.00066 -0.01878 -0.01809 1.93220 A9 1.94423 0.00092 0.00101 0.00168 0.00271 1.94693 A10 1.86766 0.00084 -0.00094 0.00841 0.00749 1.87515 A11 1.88748 -0.00087 -0.00116 -0.00064 -0.00177 1.88571 A12 1.86736 0.00084 -0.00094 0.00810 0.00718 1.87454 A13 1.96788 -0.00518 -0.00021 -0.02461 -0.02482 1.94307 D1 -2.11045 -0.00004 0.00008 -0.02107 -0.02100 -2.13145 D2 -0.02325 -0.00011 0.00008 -0.02161 -0.02153 -0.04479 D3 2.06444 -0.00022 0.00008 -0.02289 -0.02281 2.04163 D4 0.01096 -0.00024 0.00024 -0.02554 -0.02534 -0.01437 D5 2.09816 -0.00031 0.00024 -0.02608 -0.02588 2.07229 D6 -2.09733 -0.00043 0.00024 -0.02736 -0.02715 -2.12448 D7 2.05999 0.00035 -0.00010 -0.01300 -0.01307 2.04692 D8 -2.13600 0.00028 -0.00010 -0.01354 -0.01361 -2.14961 D9 -0.04831 0.00017 -0.00010 -0.01481 -0.01488 -0.06319 D10 0.04965 0.00026 -0.00014 0.01547 0.01534 0.06499 D11 -2.09735 0.00079 -0.00103 0.02702 0.02593 -2.07142 D12 2.19212 -0.00042 0.00074 0.00070 0.00150 2.19362 Item Value Threshold Converged? Maximum Force 0.008955 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.034936 0.001800 NO RMS Displacement 0.013516 0.001200 NO Predicted change in Energy=-2.888771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194473 1.041355 0.010046 2 6 0 0.344498 1.144210 -0.013689 3 8 0 -1.882756 2.156893 -0.606012 4 1 0 0.791355 0.295496 -0.516200 5 1 0 0.661148 2.037921 -0.540964 6 1 0 0.755160 1.195892 0.986888 7 1 0 -1.508144 0.139861 -0.498655 8 1 0 -1.539443 0.978340 1.032730 9 1 0 -1.260474 2.780496 -0.995847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542588 0.000000 3 O 1.448339 2.517347 0.000000 4 H 2.185579 1.082827 3.259407 0.000000 5 H 2.177174 1.084899 2.547515 1.747459 0.000000 6 H 2.186132 1.082806 3.227918 1.752512 1.747050 7 H 1.081600 2.162451 2.054331 2.304827 2.882751 8 H 1.081137 2.161421 2.047517 2.880639 2.905482 9 H 2.010172 2.493592 0.963373 3.258112 2.109732 6 7 8 9 6 H 0.000000 7 H 2.905957 0.000000 8 H 2.305349 1.746186 0.000000 9 H 3.241140 2.698425 2.727767 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083048 0.570058 -0.004506 2 6 0 -1.232932 -0.234757 0.002332 3 8 0 1.284406 -0.238819 0.007430 4 1 0 -1.849356 0.005059 -0.855003 5 1 0 -1.031155 -1.300231 -0.030153 6 1 0 -1.812413 -0.041995 0.896488 7 1 0 0.120409 1.201525 -0.881837 8 1 0 0.121558 1.212338 0.864315 9 1 0 1.075006 -1.177951 -0.040211 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6252162 8.9316516 7.7744731 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9571061671 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.65D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001880 -0.000489 0.000241 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141160. 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(RHF) = -153.213430841 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005020395 -0.002008715 0.000697319 2 6 0.005061321 0.000952913 -0.000092180 3 8 0.000202531 0.000079554 0.000997524 4 1 -0.000150161 0.000009884 0.000108363 5 1 0.000595053 0.000135626 -0.000352321 6 1 -0.000068179 0.000251556 -0.000083173 7 1 -0.000257487 0.000535313 -0.000047161 8 1 -0.000538994 -0.000039502 -0.000628632 9 1 0.000176310 0.000083370 -0.000599740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061321 RMS 0.001482583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005521752 RMS 0.001024946 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.20D-04 DEPred=-2.89D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 1.3980D+00 2.5931D-01 Trust test= 1.11D+00 RLast= 8.64D-02 DXMaxT set to 8.31D-01 ITU= 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.01234 0.04503 0.05308 0.05446 Eigenvalues --- 0.05655 0.12203 0.13823 0.14127 0.15998 Eigenvalues --- 0.16353 0.17663 0.26730 0.32454 0.37006 Eigenvalues --- 0.37230 0.37231 0.37496 0.44406 0.55959 Eigenvalues --- 0.64800 RFO step: Lambda=-1.60422990D-04 EMin= 2.10970529D-03 Quartic linear search produced a step of 0.12882. Iteration 1 RMS(Cart)= 0.02777624 RMS(Int)= 0.00047013 Iteration 2 RMS(Cart)= 0.00049418 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91507 0.00552 0.00206 0.01122 0.01328 2.92835 R2 2.73696 -0.00022 0.00050 -0.00077 -0.00027 2.73669 R3 2.04393 -0.00035 -0.00060 -0.00180 -0.00240 2.04153 R4 2.04305 -0.00042 -0.00065 -0.00207 -0.00273 2.04033 R5 2.04625 -0.00012 -0.00011 -0.00069 -0.00080 2.04544 R6 2.05016 0.00046 -0.00047 0.00061 0.00013 2.05029 R7 2.04621 -0.00009 -0.00011 -0.00062 -0.00073 2.04548 R8 1.82051 0.00041 -0.00056 0.00017 -0.00039 1.82012 A1 2.00007 -0.00089 0.00148 -0.00469 -0.00322 1.99685 A2 1.91523 0.00062 -0.00168 0.00102 -0.00067 1.91456 A3 1.91428 0.00075 -0.00186 0.00092 -0.00095 1.91333 A4 1.87978 0.00003 -0.00026 0.00101 0.00076 1.88054 A5 1.87090 -0.00020 -0.00051 -0.00264 -0.00316 1.86774 A6 1.87945 -0.00033 0.00304 0.00492 0.00796 1.88741 A7 1.94614 -0.00029 0.00041 -0.00443 -0.00402 1.94211 A8 1.93220 0.00072 -0.00233 0.00111 -0.00123 1.93098 A9 1.94693 -0.00009 0.00035 -0.00267 -0.00233 1.94460 A10 1.87515 -0.00024 0.00096 0.00170 0.00266 1.87781 A11 1.88571 0.00014 -0.00023 0.00225 0.00201 1.88772 A12 1.87454 -0.00025 0.00092 0.00247 0.00340 1.87794 A13 1.94307 0.00017 -0.00320 -0.00217 -0.00537 1.93770 D1 -2.13145 -0.00022 -0.00270 -0.06136 -0.06407 -2.19551 D2 -0.04479 -0.00023 -0.00277 -0.06140 -0.06417 -0.10896 D3 2.04163 -0.00013 -0.00294 -0.05930 -0.06224 1.97939 D4 -0.01437 -0.00033 -0.00326 -0.06256 -0.06582 -0.08020 D5 2.07229 -0.00034 -0.00333 -0.06259 -0.06593 2.00636 D6 -2.12448 -0.00024 -0.00350 -0.06049 -0.06399 -2.18848 D7 2.04692 0.00009 -0.00168 -0.05541 -0.05709 1.98983 D8 -2.14961 0.00008 -0.00175 -0.05544 -0.05719 -2.20680 D9 -0.06319 0.00018 -0.00192 -0.05334 -0.05526 -0.11845 D10 0.06499 0.00026 0.00198 0.02638 0.02835 0.09334 D11 -2.07142 0.00003 0.00334 0.02745 0.03079 -2.04063 D12 2.19362 0.00050 0.00019 0.02257 0.02277 2.21639 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.074364 0.001800 NO RMS Displacement 0.027771 0.001200 NO Predicted change in Energy=-8.723225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197816 1.037343 0.006272 2 6 0 0.347933 1.144639 -0.015025 3 8 0 -1.884424 2.167898 -0.583375 4 1 0 0.795460 0.276797 -0.482106 5 1 0 0.662916 2.018103 -0.576277 6 1 0 0.751673 1.235243 0.985184 7 1 0 -1.508537 0.149612 -0.525231 8 1 0 -1.541664 0.955953 1.026510 9 1 0 -1.258669 2.784876 -0.977656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549615 0.000000 3 O 1.448196 2.520615 0.000000 4 H 2.188628 1.082402 3.281509 0.000000 5 H 2.182562 1.084969 2.551751 1.748880 0.000000 6 H 2.190420 1.082420 3.206124 1.753133 1.748973 7 H 1.080329 2.167227 2.053814 2.307908 2.865148 8 H 1.079694 2.165865 2.044022 2.863446 2.925279 9 H 2.006412 2.489620 0.963166 3.279554 2.107495 6 7 8 9 6 H 0.000000 7 H 2.927200 0.000000 8 H 2.310650 1.749051 0.000000 9 H 3.208672 2.685469 2.727953 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086720 0.572478 -0.006448 2 6 0 -1.236237 -0.234361 0.003559 3 8 0 1.284358 -0.241551 0.010704 4 1 0 -1.876427 0.050817 -0.821320 5 1 0 -1.036828 -1.296886 -0.088278 6 1 0 -1.784734 -0.082719 0.924314 7 1 0 0.125649 1.197031 -0.887087 8 1 0 0.127526 1.212838 0.861892 9 1 0 1.067055 -1.177378 -0.057825 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5098062 8.9141255 7.7575260 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.8912653250 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.67D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006061 -0.001423 0.001125 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.213622957 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376047 -0.000448158 -0.000392401 2 6 0.001185712 0.000724212 0.000429119 3 8 0.000624488 0.000456237 0.001406082 4 1 0.000068658 -0.000185562 0.000189958 5 1 0.000598853 -0.000260497 -0.000621831 6 1 0.000183633 0.000584571 0.000003453 7 1 -0.000380687 -0.000416451 -0.000034552 8 1 -0.000752967 -0.001027076 0.000032960 9 1 -0.000151643 0.000572723 -0.001012788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406082 RMS 0.000653230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091501 RMS 0.000588918 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.92D-04 DEPred=-8.72D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.3980D+00 5.7765D-01 Trust test= 2.20D+00 RLast= 1.93D-01 DXMaxT set to 8.31D-01 ITU= 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05921 0.00248 0.01403 0.04508 0.05409 Eigenvalues --- 0.05455 0.09309 0.12085 0.14026 0.14229 Eigenvalues --- 0.15982 0.17237 0.22773 0.28018 0.32708 Eigenvalues --- 0.37224 0.37230 0.37365 0.39855 0.46751 Eigenvalues --- 0.57867 RFO step: Lambda=-5.92161702D-02 EMin=-5.92147055D-02 I= 1 Eig= -5.92D-02 Dot1= -1.77D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.77D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.85D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11029682 RMS(Int)= 0.02174195 Iteration 2 RMS(Cart)= 0.02979668 RMS(Int)= 0.00356036 Iteration 3 RMS(Cart)= 0.00009417 RMS(Int)= 0.00355962 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00355962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92835 0.00209 0.00000 0.32232 0.32232 3.25067 R2 2.73669 0.00042 0.00000 -0.05004 -0.05004 2.68666 R3 2.04153 0.00047 0.00000 -0.09208 -0.09208 1.94945 R4 2.04033 0.00035 0.00000 -0.09087 -0.09087 1.94945 R5 2.04544 0.00010 0.00000 -0.03092 -0.03092 2.01453 R6 2.05029 0.00029 0.00000 0.03096 0.03096 2.08126 R7 2.04548 0.00012 0.00000 -0.02919 -0.02919 2.01629 R8 1.82012 0.00068 0.00000 -0.00060 -0.00060 1.81952 A1 1.99685 -0.00076 0.00000 -0.12606 -0.12674 1.87012 A2 1.91456 0.00045 0.00000 0.05564 0.04628 1.96084 A3 1.91333 0.00062 0.00000 0.06974 0.06274 1.97608 A4 1.88054 0.00037 0.00000 -0.06402 -0.06419 1.81635 A5 1.86774 -0.00005 0.00000 -0.03781 -0.03565 1.83209 A6 1.88741 -0.00067 0.00000 0.11183 0.10396 1.99136 A7 1.94211 -0.00017 0.00000 -0.08621 -0.08870 1.85341 A8 1.93098 0.00068 0.00000 0.06970 0.07134 2.00232 A9 1.94460 0.00021 0.00000 -0.10801 -0.11036 1.83424 A10 1.87781 -0.00039 0.00000 0.05080 0.05228 1.93009 A11 1.88772 -0.00001 0.00000 0.05720 0.04888 1.93660 A12 1.87794 -0.00035 0.00000 0.02510 0.02705 1.90499 A13 1.93770 0.00134 0.00000 -0.13132 -0.13132 1.80638 D1 -2.19551 -0.00040 0.00000 0.06103 0.06338 -2.13213 D2 -0.10896 -0.00056 0.00000 0.11459 0.11426 0.00530 D3 1.97939 -0.00041 0.00000 0.12167 0.11824 2.09763 D4 -0.08020 -0.00011 0.00000 -0.06794 -0.06752 -0.14772 D5 2.00636 -0.00027 0.00000 -0.01437 -0.01664 1.98972 D6 -2.18848 -0.00012 0.00000 -0.00729 -0.01266 -2.20114 D7 1.98983 -0.00028 0.00000 0.14402 0.14972 2.13955 D8 -2.20680 -0.00044 0.00000 0.19758 0.20060 -2.00620 D9 -0.11845 -0.00029 0.00000 0.20466 0.20457 0.08612 D10 0.09334 0.00037 0.00000 0.01787 0.01922 0.11256 D11 -2.04063 0.00002 0.00000 0.07757 0.07310 -1.96753 D12 2.21639 0.00064 0.00000 -0.00138 0.00174 2.21813 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.368660 0.001800 NO RMS Displacement 0.120296 0.001200 NO Predicted change in Energy=-1.082672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283036 0.988193 0.053559 2 6 0 0.420975 1.200897 -0.047039 3 8 0 -1.883783 2.114595 -0.572222 4 1 0 0.797204 0.347134 -0.562776 5 1 0 0.740673 2.128051 -0.548199 6 1 0 0.759383 1.215382 0.964743 7 1 0 -1.611842 0.185835 -0.505292 8 1 0 -1.638003 1.000587 1.022093 9 1 0 -1.134699 2.589790 -0.946571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.720179 0.000000 3 O 1.421718 2.534279 0.000000 4 H 2.262350 1.066041 3.211184 0.000000 5 H 2.399331 1.101355 2.624601 1.781873 0.000000 6 H 2.247965 1.066974 3.187032 1.757441 1.767005 7 H 1.031604 2.317907 1.948987 2.415125 3.050963 8 H 1.031606 2.328638 1.960424 2.978093 3.065141 9 H 1.894037 2.271190 0.962847 2.984804 1.972035 6 7 8 9 6 H 0.000000 7 H 2.973832 0.000000 8 H 2.407672 1.731302 0.000000 9 H 3.021533 2.490260 2.579635 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207730 0.637366 -0.006565 2 6 0 -1.296081 -0.197795 0.002078 3 8 0 1.233802 -0.346520 0.014087 4 1 0 -1.817319 0.119397 -0.872076 5 1 0 -1.213102 -1.295748 0.026456 6 1 0 -1.793794 0.135256 0.885136 7 1 0 0.367719 1.148071 -0.888490 8 1 0 0.363749 1.202975 0.841937 9 1 0 0.752434 -1.175220 -0.078733 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1645091 8.8997675 7.5598734 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.2730356691 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.99D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998904 0.013315 0.001620 0.044852 Ang= 5.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141158. 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(RHF) = -153.189032908 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062245046 0.044840707 -0.028026867 2 6 -0.055876877 -0.012627579 0.011315088 3 8 0.000768035 0.027455006 -0.012852339 4 1 0.010178460 -0.006463669 -0.004717851 5 1 -0.011885419 -0.010113559 0.003911370 6 1 0.011025081 -0.000274072 0.008020350 7 1 -0.000236977 -0.043448411 -0.010059699 8 1 -0.001567234 -0.012364323 0.040269355 9 1 -0.014650114 0.012995899 -0.007859408 ------------------------------------------------------------------- Cartesian Forces: Max 0.062245046 RMS 0.024208662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050849875 RMS 0.019096165 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 12 11 ITU= 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.01488 0.05298 0.05436 0.06155 Eigenvalues --- 0.06565 0.12692 0.13458 0.15287 0.15986 Eigenvalues --- 0.17956 0.21151 0.24218 0.29715 0.34827 Eigenvalues --- 0.37228 0.37231 0.37539 0.40274 0.52770 Eigenvalues --- 0.58766 RFO step: Lambda=-3.52210447D-04 EMin= 4.06889703D-03 Quartic linear search produced a step of -0.99675. Iteration 1 RMS(Cart)= 0.12174754 RMS(Int)= 0.02843533 Iteration 2 RMS(Cart)= 0.03577024 RMS(Int)= 0.00066689 Iteration 3 RMS(Cart)= 0.00020948 RMS(Int)= 0.00063158 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00063158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25067 -0.05085 -0.32127 -0.00071 -0.32199 2.92868 R2 2.68666 0.04703 0.04987 0.00455 0.05443 2.74108 R3 1.94945 0.03932 0.09178 0.00361 0.09538 2.04483 R4 1.94945 0.03820 0.09058 0.00262 0.09320 2.04265 R5 2.01453 0.01105 0.03082 0.00070 0.03152 2.04604 R6 2.08126 -0.01374 -0.03086 0.00009 -0.03078 2.05048 R7 2.01629 0.01110 0.02909 0.00084 0.02993 2.04622 R8 1.81952 -0.00193 0.00060 0.00143 0.00203 1.82155 A1 1.87012 0.02427 0.12632 -0.00357 0.12234 1.99246 A2 1.96084 -0.01333 -0.04613 0.01023 -0.03516 1.92568 A3 1.97608 -0.01480 -0.06254 0.00875 -0.05228 1.92380 A4 1.81635 0.00430 0.06398 -0.00150 0.06159 1.87794 A5 1.83209 0.00102 0.03553 -0.01567 0.01955 1.85165 A6 1.99136 0.00371 -0.10362 -0.00170 -0.10323 1.88814 A7 1.85341 0.01087 0.08841 -0.00195 0.08635 1.93976 A8 2.00232 -0.01699 -0.07111 0.00999 -0.06139 1.94093 A9 1.83424 0.01304 0.11001 0.00572 0.11554 1.94978 A10 1.93009 0.00011 -0.05211 -0.00642 -0.05870 1.87139 A11 1.93660 -0.00693 -0.04872 -0.00437 -0.05312 1.88348 A12 1.90499 0.00032 -0.02696 -0.00264 -0.02993 1.87506 A13 1.80638 0.03817 0.13089 0.01430 0.14519 1.95157 D1 -2.13213 0.00059 -0.06317 -0.07603 -0.13931 -2.27144 D2 0.00530 -0.00216 -0.11389 -0.07925 -0.19324 -0.18793 D3 2.09763 -0.00261 -0.11785 -0.07286 -0.19069 1.90694 D4 -0.14772 0.01303 0.06730 -0.07462 -0.00653 -0.15425 D5 1.98972 0.01028 0.01659 -0.07784 -0.06046 1.92926 D6 -2.20114 0.00983 0.01262 -0.07144 -0.05791 -2.25905 D7 2.13955 -0.00765 -0.14923 -0.05951 -0.20956 1.92999 D8 -2.00620 -0.01040 -0.19994 -0.06273 -0.26348 -2.26969 D9 0.08612 -0.01084 -0.20391 -0.05634 -0.26094 -0.17481 D10 0.11256 0.00163 -0.01916 0.09485 0.07619 0.18875 D11 -1.96753 0.00359 -0.07286 0.08553 0.01288 -1.95465 D12 2.21813 -0.00299 -0.00173 0.09511 0.09267 2.31080 Item Value Threshold Converged? Maximum Force 0.050850 0.000450 NO RMS Force 0.019096 0.000300 NO Maximum Displacement 0.370416 0.001800 NO RMS Displacement 0.132681 0.001200 NO Predicted change in Energy=-8.615560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194491 1.031212 0.005813 2 6 0 0.350860 1.146813 -0.013787 3 8 0 -1.883119 2.185336 -0.539895 4 1 0 0.803007 0.263929 -0.447790 5 1 0 0.673390 1.997009 -0.605829 6 1 0 0.755825 1.272941 0.982496 7 1 0 -1.513808 0.163622 -0.556521 8 1 0 -1.548340 0.923795 1.021514 9 1 0 -1.276451 2.785805 -0.987704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549792 0.000000 3 O 1.450520 2.519123 0.000000 4 H 2.187344 1.082719 3.303870 0.000000 5 H 2.189942 1.085068 2.564284 1.745091 0.000000 6 H 2.194555 1.082813 3.180277 1.751014 1.747526 7 H 1.082079 2.176743 2.055235 2.321533 2.854395 8 H 1.080924 2.174522 2.035083 2.850107 2.955692 9 H 2.018016 2.506581 0.963921 3.312930 2.137733 6 7 8 9 6 H 0.000000 7 H 2.958106 0.000000 8 H 2.330794 1.751927 0.000000 9 H 3.209453 2.667977 2.752811 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085440 0.574589 -0.012963 2 6 0 -1.236491 -0.234077 0.007353 3 8 0 1.282572 -0.243752 0.021662 4 1 0 -1.905090 0.090751 -0.779884 5 1 0 -1.051568 -1.292427 -0.144539 6 1 0 -1.756655 -0.127819 0.951082 7 1 0 0.135797 1.190560 -0.901186 8 1 0 0.140413 1.222590 0.850442 9 1 0 1.082835 -1.176716 -0.115549 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3359109 8.9086094 7.7490229 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.8083939732 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.69D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005164 -0.001492 0.000567 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998849 -0.018278 -0.002886 -0.044257 Ang= -5.50 deg. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.213993784 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002954048 0.002919817 -0.002257655 2 6 0.001904916 -0.001002085 0.001056330 3 8 -0.000142673 0.001300948 0.002506697 4 1 -0.000258272 -0.000625397 0.000535763 5 1 -0.000988507 -0.000094674 -0.000909692 6 1 -0.000614831 0.000864534 0.000097530 7 1 0.001594048 -0.000177009 0.000512888 8 1 0.000915425 -0.001803001 -0.000826695 9 1 0.000543941 -0.001383133 -0.000715166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954048 RMS 0.001362395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001665 RMS 0.000806205 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 13 DE= -3.71D-04 DEPred=-8.62D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.66D-01 DXMaxT set to 8.31D-01 ITU= 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.56636 0.00002 0.01374 0.04497 0.05368 Eigenvalues --- 0.05385 0.09090 0.13147 0.13943 0.15133 Eigenvalues --- 0.16041 0.19318 0.21627 0.32941 0.36887 Eigenvalues --- 0.37201 0.37216 0.38230 0.44530 0.54542 Eigenvalues --- 0.68527 RFO step: Lambda=-5.66377844D-01 EMin=-5.66357197D-01 I= 1 Eig= -5.66D-01 Dot1= -2.05D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.05D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.53D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11131872 RMS(Int)= 0.02919549 Iteration 2 RMS(Cart)= 0.04770851 RMS(Int)= 0.00623246 Iteration 3 RMS(Cart)= 0.00308623 RMS(Int)= 0.00507546 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00507546 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00507546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92868 -0.00003 0.00000 -0.03505 -0.03505 2.89364 R2 2.74108 -0.00093 0.00000 -0.01799 -0.01799 2.72310 R3 2.04483 -0.00060 0.00000 -0.07612 -0.07612 1.96871 R4 2.04265 -0.00090 0.00000 -0.09614 -0.09614 1.94651 R5 2.04604 0.00019 0.00000 0.01262 0.01262 2.05866 R6 2.05048 0.00013 0.00000 -0.04359 -0.04359 2.00689 R7 2.04622 -0.00004 0.00000 -0.00565 -0.00565 2.04057 R8 1.82155 -0.00019 0.00000 -0.08966 -0.08966 1.73188 A1 1.99246 -0.00028 0.00000 0.15123 0.15524 2.14770 A2 1.92568 -0.00109 0.00000 -0.16424 -0.16830 1.75738 A3 1.92380 -0.00075 0.00000 -0.14332 -0.14608 1.77772 A4 1.87794 0.00152 0.00000 0.04658 0.05267 1.93062 A5 1.85165 0.00077 0.00000 0.00253 0.00863 1.86028 A6 1.88814 -0.00004 0.00000 0.11965 0.10264 1.99077 A7 1.93976 -0.00015 0.00000 0.04589 0.04616 1.98593 A8 1.94093 -0.00140 0.00000 -0.23076 -0.23339 1.70754 A9 1.94978 -0.00045 0.00000 -0.01336 -0.01578 1.93399 A10 1.87139 0.00076 0.00000 0.10868 0.10983 1.98121 A11 1.88348 0.00052 0.00000 -0.00042 -0.00066 1.88283 A12 1.87506 0.00085 0.00000 0.10242 0.09525 1.97030 A13 1.95157 -0.00200 0.00000 -0.36589 -0.36589 1.58568 D1 -2.27144 -0.00064 0.00000 -0.01309 -0.01235 -2.28380 D2 -0.18793 -0.00070 0.00000 0.00153 -0.00057 -0.18850 D3 1.90694 -0.00089 0.00000 -0.03512 -0.03272 1.87422 D4 -0.15425 0.00032 0.00000 0.03126 0.02405 -0.13020 D5 1.92926 0.00026 0.00000 0.04588 0.03584 1.96510 D6 -2.25905 0.00007 0.00000 0.00923 0.00369 -2.25536 D7 1.92999 -0.00089 0.00000 -0.01495 -0.00732 1.92267 D8 -2.26969 -0.00096 0.00000 -0.00033 0.00447 -2.26522 D9 -0.17481 -0.00114 0.00000 -0.03698 -0.02768 -0.20249 D10 0.18875 0.00072 0.00000 0.07534 0.07686 0.26561 D11 -1.95465 0.00119 0.00000 0.15083 0.14735 -1.80730 D12 2.31080 0.00014 0.00000 -0.01004 -0.00808 2.30271 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.373019 0.001800 NO RMS Displacement 0.133444 0.001200 NO Predicted change in Energy=-1.014157D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188759 1.119110 -0.032595 2 6 0 0.342266 1.118372 -0.006551 3 8 0 -1.965991 2.229669 -0.521529 4 1 0 0.788556 0.221845 -0.435331 5 1 0 0.497439 1.990599 -0.592202 6 1 0 0.708803 1.220316 1.004032 7 1 0 -1.372811 0.264713 -0.599578 8 1 0 -1.417459 1.017428 0.966583 9 1 0 -1.225172 2.588412 -0.924532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531247 0.000000 3 O 1.441002 2.613089 0.000000 4 H 2.208406 1.089398 3.409738 0.000000 5 H 1.978868 1.062001 2.476012 1.799403 0.000000 6 H 2.164621 1.079824 3.240471 1.753587 1.784930 7 H 1.041796 2.005468 2.054022 2.168022 2.544911 8 H 1.030049 2.013408 1.996219 2.732182 2.653999 9 H 1.719222 2.336786 0.916472 3.145641 1.853432 6 7 8 9 6 H 0.000000 7 H 2.796043 0.000000 8 H 2.136249 1.738227 0.000000 9 H 3.054718 2.350951 2.466025 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083049 0.497275 -0.019824 2 6 0 -1.267377 -0.223886 0.011703 3 8 0 1.345509 -0.195820 0.028114 4 1 0 -1.957029 0.100600 -0.766678 5 1 0 -0.906565 -1.212999 -0.127278 6 1 0 -1.754486 -0.084603 0.965299 7 1 0 -0.006212 1.035977 -0.907051 8 1 0 0.033344 1.076855 0.830245 9 1 0 0.932842 -0.989603 -0.170724 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9823004 8.4488861 7.7014554 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2421812089 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.42D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.002904 -0.002662 -0.009598 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141190. 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(RHF) = -153.171709305 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008978981 -0.050973522 0.027605208 2 6 -0.002021939 0.020059292 -0.003659775 3 8 0.005583821 -0.023778517 0.018932974 4 1 -0.005728679 0.008826511 -0.003516533 5 1 0.040784637 0.013142989 -0.009482217 6 1 0.004478541 0.007872754 -0.002576513 7 1 -0.029042164 -0.025915047 -0.010471459 8 1 -0.028864056 -0.017543699 0.034525569 9 1 0.023788820 0.068309240 -0.051357255 ------------------------------------------------------------------- Cartesian Forces: Max 0.068309240 RMS 0.026374042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097375613 RMS 0.029933895 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 14 13 ITU= 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24304 0.00001 0.02057 0.03963 0.05381 Eigenvalues --- 0.06590 0.09663 0.13032 0.14317 0.15851 Eigenvalues --- 0.16902 0.19196 0.21390 0.26574 0.33315 Eigenvalues --- 0.37200 0.37222 0.37822 0.39067 0.48825 Eigenvalues --- 0.61084 RFO step: Lambda=-2.43055157D-01 EMin=-2.43037212D-01 I= 1 Eig= -2.43D-01 Dot1= 1.25D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.74D-05. Quartic linear search produced a step of -0.97466. Iteration 1 RMS(Cart)= 0.17365017 RMS(Int)= 0.03623996 Iteration 2 RMS(Cart)= 0.04081755 RMS(Int)= 0.00703620 Iteration 3 RMS(Cart)= 0.00274101 RMS(Int)= 0.00643485 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00643485 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00643485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89364 0.03716 0.03416 -0.12984 -0.09569 2.79795 R2 2.72310 0.02948 0.01753 -0.16582 -0.14829 2.57481 R3 1.96871 0.03208 0.07419 -0.02716 0.04703 2.01574 R4 1.94651 0.04163 0.09370 -0.01587 0.07784 2.02435 R5 2.05866 -0.00823 -0.01230 -0.00152 -0.01382 2.04484 R6 2.00689 0.02198 0.04249 0.04575 0.08823 2.09512 R7 2.04057 -0.00015 0.00551 -0.00616 -0.00065 2.03992 R8 1.73188 0.06855 0.08739 0.02870 0.11609 1.84797 A1 2.14770 -0.05434 -0.15131 -0.15398 -0.29734 1.85036 A2 1.75738 0.03565 0.16404 -0.04716 0.12852 1.88590 A3 1.77772 0.02943 0.14238 -0.07330 0.08488 1.86260 A4 1.93062 -0.00044 -0.05134 0.16253 0.11003 2.04065 A5 1.86028 0.00605 -0.00841 0.20377 0.19487 2.05514 A6 1.99077 -0.01704 -0.10004 -0.14453 -0.23257 1.75821 A7 1.98593 -0.01253 -0.04499 -0.07194 -0.11679 1.86914 A8 1.70754 0.05483 0.22747 -0.02288 0.21234 1.91988 A9 1.93399 0.00342 0.01538 -0.10926 -0.09102 1.84297 A10 1.98121 -0.02214 -0.10704 0.02614 -0.07516 1.90605 A11 1.88283 0.00159 0.00064 0.11528 0.10999 1.99282 A12 1.97030 -0.02284 -0.09283 0.04151 -0.03979 1.93051 A13 1.58568 0.09738 0.35661 0.01359 0.37021 1.95589 D1 -2.28380 -0.00078 0.01204 -0.04988 -0.03410 -2.31790 D2 -0.18850 0.00044 0.00055 -0.06258 -0.05995 -0.24845 D3 1.87422 0.00358 0.03189 -0.06660 -0.03920 1.83502 D4 -0.13020 -0.00476 -0.02344 0.02785 0.01294 -0.11726 D5 1.96510 -0.00354 -0.03493 0.01514 -0.01291 1.95219 D6 -2.25536 -0.00040 -0.00360 0.01112 0.00784 -2.24753 D7 1.92267 -0.00155 0.00713 -0.16653 -0.16179 1.76088 D8 -2.26522 -0.00033 -0.00435 -0.17924 -0.18764 -2.45286 D9 -0.20249 0.00281 0.02698 -0.18326 -0.16689 -0.36939 D10 0.26561 0.00114 -0.07492 -0.13420 -0.20554 0.06007 D11 -1.80730 -0.00664 -0.14362 -0.09994 -0.23559 -2.04289 D12 2.30271 0.01069 0.00788 -0.15696 -0.16062 2.14210 Item Value Threshold Converged? Maximum Force 0.097376 0.000450 NO RMS Force 0.029934 0.000300 NO Maximum Displacement 0.455016 0.001800 NO RMS Displacement 0.192936 0.001200 NO Predicted change in Energy=-4.653021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205907 1.029389 -0.003766 2 6 0 0.265303 1.189353 -0.050308 3 8 0 -1.725207 2.169831 -0.538751 4 1 0 0.672259 0.272436 -0.455962 5 1 0 0.534039 2.033838 -0.716507 6 1 0 0.567044 1.395725 0.965389 7 1 0 -1.454190 0.112074 -0.488227 8 1 0 -1.458401 0.794215 1.010379 9 1 0 -1.028068 2.773602 -0.863951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480612 0.000000 3 O 1.362531 2.272013 0.000000 4 H 2.074841 1.082084 3.058563 0.000000 5 H 2.131743 1.108691 2.270304 1.785925 0.000000 6 H 2.053489 1.079480 2.848876 1.814686 1.799181 7 H 1.066683 2.075803 2.076142 2.132731 2.774589 8 H 1.071237 2.062122 2.088853 2.638584 2.913523 9 H 1.952902 2.201061 0.977904 3.051786 1.734695 6 7 8 9 6 H 0.000000 7 H 2.801097 0.000000 8 H 2.113355 1.646558 0.000000 9 H 2.790951 2.721485 2.759759 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091931 0.598868 -0.006800 2 6 0 -1.108065 -0.268351 0.005515 3 8 0 1.163797 -0.242208 0.006800 4 1 0 -1.776971 0.103342 -0.759543 5 1 0 -0.823677 -1.312702 -0.234589 6 1 0 -1.503064 -0.202995 1.008003 7 1 0 0.010549 1.264104 -0.836650 8 1 0 -0.014724 1.284199 0.809592 9 1 0 0.894313 -1.181384 -0.033512 --------------------------------------------------------------------- Rotational constants (GHZ): 32.3893239 10.9251079 9.0565072 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.7193359307 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.32D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.007788 -0.002958 -0.010544 Ang= -1.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011514 -0.000875 -0.000153 Ang= -1.32 deg. Keep R1 ints in memory in canonical form, NReq=1141232. 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(RHF) = -153.187871491 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018969945 -0.038365109 0.012201062 2 6 0.035184102 -0.006841350 0.000249889 3 8 -0.048322306 0.054264188 -0.021692418 4 1 0.017481062 0.004380905 0.007282743 5 1 0.005497267 -0.017618737 0.010756711 6 1 0.020850595 0.000534074 -0.004433147 7 1 -0.014872510 -0.002072227 -0.023377808 8 1 -0.015846488 0.016331623 0.012376711 9 1 -0.018941666 -0.010613367 0.006636256 ------------------------------------------------------------------- Cartesian Forces: Max 0.054264188 RMS 0.021311574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075964061 RMS 0.026082984 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 14 15 13 ITU= 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97073. Iteration 1 RMS(Cart)= 0.15617031 RMS(Int)= 0.00755228 Iteration 2 RMS(Cart)= 0.01015919 RMS(Int)= 0.00014492 Iteration 3 RMS(Cart)= 0.00004477 RMS(Int)= 0.00014167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79795 0.07596 0.12691 0.00000 0.12691 2.92486 R2 2.57481 0.06808 0.16141 0.00000 0.16141 2.73622 R3 2.01574 0.01586 0.02824 0.00000 0.02824 2.04398 R4 2.02435 0.01187 0.01777 0.00000 0.01777 2.04211 R5 2.04484 0.00013 0.00116 0.00000 0.00116 2.04601 R6 2.09512 -0.01855 -0.04333 0.00000 -0.04333 2.05179 R7 2.03992 0.00176 0.00611 0.00000 0.00611 2.04604 R8 1.84797 -0.02226 -0.02565 0.00000 -0.02565 1.82232 A1 1.85036 0.07125 0.13794 0.00000 0.13785 1.98821 A2 1.88590 -0.01084 0.03862 0.00000 0.03857 1.92447 A3 1.86260 -0.00892 0.05940 0.00000 0.05932 1.92193 A4 2.04065 -0.03128 -0.15795 0.00000 -0.15782 1.88283 A5 2.05514 -0.03571 -0.19754 0.00000 -0.19742 1.85772 A6 1.75821 0.01338 0.12613 0.00000 0.12660 1.88480 A7 1.86914 0.02096 0.06856 0.00000 0.06862 1.93776 A8 1.91988 0.00807 0.02044 0.00000 0.02048 1.94035 A9 1.84297 0.02589 0.10368 0.00000 0.10375 1.94672 A10 1.90605 -0.01422 -0.03365 0.00000 -0.03362 1.87243 A11 1.99282 -0.02179 -0.10613 0.00000 -0.10605 1.88677 A12 1.93051 -0.01525 -0.05383 0.00000 -0.05378 1.87673 A13 1.95589 0.00816 -0.00419 0.00000 -0.00419 1.95170 D1 -2.31790 -0.00372 0.04509 0.00000 0.04508 -2.27282 D2 -0.24845 -0.00412 0.05874 0.00000 0.05875 -0.18970 D3 1.83502 -0.00310 0.06981 0.00000 0.06982 1.90484 D4 -0.11726 -0.00427 -0.03591 0.00000 -0.03591 -0.15316 D5 1.95219 -0.00466 -0.02226 0.00000 -0.02224 1.92995 D6 -2.24753 -0.00364 -0.01119 0.00000 -0.01116 -2.25869 D7 1.76088 0.00244 0.16416 0.00000 0.16413 1.92501 D8 -2.45286 0.00205 0.17781 0.00000 0.17780 -2.27506 D9 -0.36939 0.00306 0.18888 0.00000 0.18887 -0.18051 D10 0.06007 -0.00044 0.12491 0.00000 0.12488 0.18495 D11 -2.04289 -0.02074 0.08566 0.00000 0.08524 -1.95765 D12 2.14210 0.02020 0.16376 0.00000 0.16420 2.30630 Item Value Threshold Converged? Maximum Force 0.075964 0.000450 NO RMS Force 0.026083 0.000300 NO Maximum Displacement 0.457283 0.001800 NO RMS Displacement 0.159582 0.001200 NO Predicted change in Energy=-1.819682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194759 1.030596 0.005572 2 6 0 0.348423 1.147502 -0.016970 3 8 0 -1.878970 2.186828 -0.534358 4 1 0 0.798475 0.265255 -0.454385 5 1 0 0.668554 1.999894 -0.608424 6 1 0 0.752226 1.272148 0.979865 7 1 0 -1.513029 0.163559 -0.557342 8 1 0 -1.543996 0.915461 1.021723 9 1 0 -1.270052 2.789221 -0.977385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547767 0.000000 3 O 1.447944 2.511805 0.000000 4 H 2.184099 1.082700 3.296597 0.000000 5 H 2.188256 1.085760 2.555446 1.746305 0.000000 6 H 2.190512 1.082716 3.170599 1.753011 1.749078 7 H 1.081628 2.173740 2.056223 2.316030 2.852023 8 H 1.080641 2.171168 2.037147 2.844088 2.954445 9 H 2.016095 2.497418 0.964330 3.304957 2.125408 6 7 8 9 6 H 0.000000 7 H 2.953532 0.000000 8 H 2.324137 1.749217 0.000000 9 H 3.197177 2.670126 2.753625 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085741 0.575464 -0.012784 2 6 0 -1.232719 -0.234994 0.007277 3 8 0 1.279031 -0.243953 0.021234 4 1 0 -1.901245 0.091253 -0.779409 5 1 0 -1.044985 -1.293188 -0.147175 6 1 0 -1.749446 -0.130101 0.952933 7 1 0 0.132296 1.193205 -0.899434 8 1 0 0.136011 1.224877 0.849492 9 1 0 1.076987 -1.177242 -0.113234 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2596368 8.9602442 7.7836379 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9134142304 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.67D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000073 -0.000228 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.007536 0.002884 0.010317 Ang= 1.50 deg. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.214014595 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002263764 0.002092066 -0.001916242 2 6 0.002536425 -0.001030351 0.000989081 3 8 -0.001232934 0.002285882 0.001978679 4 1 0.000208437 -0.000472190 0.000757013 5 1 -0.000909991 -0.000584783 -0.000571682 6 1 -0.000036726 0.000809845 -0.000092642 7 1 0.001139468 -0.000149254 -0.000118514 8 1 0.000434628 -0.001240356 -0.000594045 9 1 0.000124458 -0.001710859 -0.000431648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536425 RMS 0.001245038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903449 RMS 0.000777735 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 14 15 13 16 ITU= 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01465 0.04584 0.05359 0.05458 Eigenvalues --- 0.07650 0.13122 0.13928 0.15809 0.16200 Eigenvalues --- 0.18301 0.21809 0.27406 0.34343 0.35325 Eigenvalues --- 0.37212 0.37245 0.39375 0.43823 0.50320 Eigenvalues --- 0.72179 RFO step: Lambda=-1.86684119D-03 EMin= 1.53373691D-06 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.08756795 RMS(Int)= 0.05975980 Iteration 2 RMS(Cart)= 0.03914575 RMS(Int)= 0.00401341 Iteration 3 RMS(Cart)= 0.00416883 RMS(Int)= 0.00013334 Iteration 4 RMS(Cart)= 0.00003559 RMS(Int)= 0.00013106 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92486 0.00168 0.00000 -0.04892 -0.04892 2.87593 R2 2.73622 0.00041 0.00000 -0.00079 -0.00079 2.73543 R3 2.04398 -0.00015 0.00000 -0.00186 -0.00186 2.04213 R4 2.04211 -0.00057 0.00000 -0.01244 -0.01244 2.02967 R5 2.04601 0.00017 0.00000 0.00877 0.00877 2.05478 R6 2.05179 -0.00042 0.00000 -0.00399 -0.00399 2.04779 R7 2.04604 -0.00001 0.00000 0.00292 0.00292 2.04895 R8 1.82232 -0.00079 0.00000 -0.01324 -0.01324 1.80908 A1 1.98821 0.00136 0.00000 0.00409 0.00387 1.99208 A2 1.92447 -0.00116 0.00000 0.01808 0.01765 1.94212 A3 1.92193 -0.00075 0.00000 0.02505 0.02495 1.94688 A4 1.88283 0.00061 0.00000 0.02403 0.02365 1.90648 A5 1.85772 -0.00023 0.00000 -0.05097 -0.05082 1.80690 A6 1.88480 0.00019 0.00000 -0.02417 -0.02426 1.86054 A7 1.93776 0.00037 0.00000 -0.00293 -0.00292 1.93484 A8 1.94035 -0.00129 0.00000 0.00423 0.00419 1.94454 A9 1.94672 0.00022 0.00000 0.00829 0.00825 1.95498 A10 1.87243 0.00042 0.00000 -0.00627 -0.00627 1.86616 A11 1.88677 -0.00013 0.00000 -0.00926 -0.00924 1.87753 A12 1.87673 0.00044 0.00000 0.00530 0.00522 1.88195 A13 1.95170 -0.00190 0.00000 -0.00996 -0.00996 1.94174 D1 -2.27282 -0.00069 0.00000 -0.26967 -0.26980 -2.54262 D2 -0.18970 -0.00076 0.00000 -0.27672 -0.27687 -0.46657 D3 1.90484 -0.00093 0.00000 -0.26153 -0.26163 1.64321 D4 -0.15316 0.00019 0.00000 -0.22205 -0.22201 -0.37518 D5 1.92995 0.00012 0.00000 -0.22909 -0.22908 1.70087 D6 -2.25869 -0.00005 0.00000 -0.21390 -0.21384 -2.47253 D7 1.92501 -0.00077 0.00000 -0.22494 -0.22485 1.70016 D8 -2.27506 -0.00084 0.00000 -0.23199 -0.23192 -2.50697 D9 -0.18051 -0.00101 0.00000 -0.21679 -0.21668 -0.39719 D10 0.18495 0.00071 0.00000 0.39570 0.39574 0.58069 D11 -1.95765 0.00085 0.00000 0.35211 0.35192 -1.60572 D12 2.30630 0.00045 0.00000 0.39395 0.39410 2.70041 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.305723 0.001800 NO RMS Displacement 0.110931 0.001200 NO Predicted change in Energy=-1.830074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168599 1.037097 -0.009307 2 6 0 0.349366 1.146153 -0.010474 3 8 0 -1.850290 2.261299 -0.372576 4 1 0 0.804395 0.211866 -0.330419 5 1 0 0.690354 1.913793 -0.695125 6 1 0 0.740681 1.380937 0.973074 7 1 0 -1.504783 0.237654 -0.654030 8 1 0 -1.547750 0.820054 0.971882 9 1 0 -1.346502 2.761610 -1.014728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521878 0.000000 3 O 1.447528 2.492620 0.000000 4 H 2.162597 1.087340 3.353999 0.000000 5 H 2.166713 1.083646 2.584506 1.744296 0.000000 6 H 2.174546 1.084259 3.049417 1.752108 1.751957 7 H 1.080646 2.162730 2.072132 2.331886 2.762201 8 H 1.074056 2.161114 1.994063 2.756532 2.997379 9 H 2.004112 2.548372 0.957327 3.405266 2.229288 6 7 8 9 6 H 0.000000 7 H 2.999445 0.000000 8 H 2.356163 1.727607 0.000000 9 H 3.195928 2.554508 2.785097 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071077 0.563235 -0.035734 2 6 0 -1.221790 -0.237726 0.019677 3 8 0 1.270456 -0.241204 0.062780 4 1 0 -1.983393 0.212250 -0.612612 5 1 0 -1.075063 -1.250895 -0.335640 6 1 0 -1.622488 -0.293495 1.025634 7 1 0 0.120074 1.167287 -0.930450 8 1 0 0.152610 1.238665 0.795375 9 1 0 1.148887 -1.097233 -0.348207 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8249396 9.0285922 7.8983453 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3231121911 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.62D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.020252 -0.005816 -0.003172 Ang= -2.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.216532128 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016215589 0.002208190 -0.001798656 2 6 0.012765619 -0.004438092 0.002140276 3 8 -0.001849064 -0.000391920 0.007894290 4 1 -0.001377962 0.001399287 0.002000730 5 1 -0.000709835 0.000686523 -0.001675087 6 1 -0.000970321 0.002287303 -0.001180827 7 1 0.002512855 -0.000790422 -0.004477593 8 1 0.002211293 -0.003552810 0.004662780 9 1 0.003633005 0.002591942 -0.007565914 ------------------------------------------------------------------- Cartesian Forces: Max 0.016215589 RMS 0.005043506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009676900 RMS 0.002902448 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.52D-03 DEPred=-1.83D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-01 DXNew= 1.3980D+00 2.9399D+00 Trust test= 1.38D+00 RLast= 9.80D-01 DXMaxT set to 1.40D+00 ITU= 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00524 0.00249 0.00712 0.04088 0.05289 Eigenvalues --- 0.05517 0.09740 0.12630 0.13572 0.15632 Eigenvalues --- 0.16181 0.18308 0.23609 0.32050 0.33846 Eigenvalues --- 0.36510 0.37244 0.37268 0.39994 0.48863 Eigenvalues --- 0.56217 RFO step: Lambda=-1.07478319D-02 EMin=-5.23615461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11274866 RMS(Int)= 0.05990055 Iteration 2 RMS(Cart)= 0.05028098 RMS(Int)= 0.00768806 Iteration 3 RMS(Cart)= 0.00203068 RMS(Int)= 0.00744385 Iteration 4 RMS(Cart)= 0.00001294 RMS(Int)= 0.00744385 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00744385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87593 0.00968 0.00000 0.23245 0.23245 3.10839 R2 2.73543 0.00094 0.00000 -0.00694 -0.00694 2.72849 R3 2.04213 0.00247 0.00000 0.00177 0.00177 2.04389 R4 2.02967 0.00420 0.00000 0.00000 0.00000 2.02967 R5 2.05478 -0.00237 0.00000 -0.03699 -0.03699 2.01779 R6 2.04779 0.00132 0.00000 -0.00479 -0.00479 2.04301 R7 2.04895 -0.00093 0.00000 -0.02468 -0.02468 2.02428 R8 1.80908 0.00834 0.00000 0.04090 0.04090 1.84998 A1 1.99208 -0.00245 0.00000 -0.00894 -0.00559 1.98648 A2 1.94212 -0.00159 0.00000 -0.15928 -0.16248 1.77964 A3 1.94688 -0.00335 0.00000 -0.17290 -0.17661 1.77027 A4 1.90648 0.00207 0.00000 0.16037 0.15546 2.06195 A5 1.80690 0.00386 0.00000 0.13768 0.13153 1.93843 A6 1.86054 0.00215 0.00000 0.07241 0.03890 1.89945 A7 1.93484 0.00000 0.00000 0.01310 0.01239 1.94723 A8 1.94454 -0.00172 0.00000 -0.15249 -0.15663 1.78791 A9 1.95498 -0.00037 0.00000 -0.03021 -0.03328 1.92170 A10 1.86616 0.00105 0.00000 0.05855 0.05722 1.92338 A11 1.87753 0.00075 0.00000 0.09351 0.09319 1.97071 A12 1.88195 0.00044 0.00000 0.02982 0.02202 1.90397 A13 1.94174 -0.00125 0.00000 -0.22059 -0.22059 1.72115 D1 -2.54262 -0.00037 0.00000 -0.25607 -0.25626 -2.79888 D2 -0.46657 -0.00017 0.00000 -0.27333 -0.27511 -0.74168 D3 1.64321 -0.00107 0.00000 -0.36370 -0.36141 1.28180 D4 -0.37518 -0.00078 0.00000 -0.17616 -0.18347 -0.55865 D5 1.70087 -0.00058 0.00000 -0.19342 -0.20232 1.49855 D6 -2.47253 -0.00148 0.00000 -0.28379 -0.28861 -2.76115 D7 1.70016 -0.00134 0.00000 -0.30541 -0.29880 1.40136 D8 -2.50697 -0.00114 0.00000 -0.32267 -0.31765 -2.82463 D9 -0.39719 -0.00204 0.00000 -0.41304 -0.40395 -0.80114 D10 0.58069 0.00170 0.00000 0.09488 0.09499 0.67568 D11 -1.60572 0.00398 0.00000 0.18493 0.19495 -1.41077 D12 2.70041 -0.00119 0.00000 -0.02997 -0.04010 2.66030 Item Value Threshold Converged? Maximum Force 0.009677 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.356230 0.001800 NO RMS Displacement 0.146596 0.001200 NO Predicted change in Energy=-1.142988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265372 1.069744 -0.045593 2 6 0 0.377984 1.125211 -0.001363 3 8 0 -1.886390 2.354408 -0.266257 4 1 0 0.808012 0.163450 -0.175195 5 1 0 0.610624 1.791711 -0.820179 6 1 0 0.706859 1.569445 0.916226 7 1 0 -1.443897 0.285842 -0.769086 8 1 0 -1.492129 0.694697 0.934975 9 1 0 -1.248819 2.715954 -0.915232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644887 0.000000 3 O 1.443856 2.590075 0.000000 4 H 2.266514 1.067767 3.473959 0.000000 5 H 2.154201 1.081112 2.618881 1.762442 0.000000 6 H 2.250443 1.071201 2.956244 1.782766 1.753216 7 H 1.081580 2.147834 2.174306 2.332119 2.547805 8 H 1.074054 2.135275 2.086395 2.608706 2.950522 9 H 1.861868 2.451960 0.978969 3.360578 2.078651 6 7 8 9 6 H 0.000000 7 H 3.018885 0.000000 8 H 2.366662 1.753086 0.000000 9 H 2.914343 2.442306 2.750990 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139996 0.582025 -0.036592 2 6 0 -1.283630 -0.239417 0.028001 3 8 0 1.305961 -0.262594 0.072320 4 1 0 -2.086251 0.333374 -0.381677 5 1 0 -1.083988 -1.100672 -0.594242 6 1 0 -1.474282 -0.567576 1.029718 7 1 0 0.018673 1.170617 -0.935845 8 1 0 0.051151 1.229214 0.815961 9 1 0 0.988808 -1.019851 -0.460930 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9180733 8.5372292 7.5154740 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.9844713852 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.84D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 -0.040210 -0.008088 0.002443 Ang= -4.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141115. 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(RHF) = -153.203733047 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051090366 -0.029847786 0.028973489 2 6 -0.047871116 0.026795969 -0.013781153 3 8 0.031733939 -0.016994370 -0.015580402 4 1 0.001578144 -0.008483628 0.001138256 5 1 0.014883799 -0.000332132 -0.003305943 6 1 0.004108954 0.000767039 0.005747859 7 1 -0.017145358 0.008983060 -0.006098755 8 1 -0.018040933 0.001622203 0.000657057 9 1 -0.020337796 0.017489646 0.002249593 ------------------------------------------------------------------- Cartesian Forces: Max 0.051090366 RMS 0.020094746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047160785 RMS 0.012711805 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 1.28D-02 DEPred=-1.14D-02 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.04D+00 DXMaxT set to 6.99D-01 ITU= -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00807 0.03955 0.05520 0.06366 Eigenvalues --- 0.07504 0.12108 0.12567 0.14588 0.15852 Eigenvalues --- 0.17210 0.20396 0.23887 0.32321 0.34308 Eigenvalues --- 0.37070 0.37258 0.37500 0.40825 0.48858 Eigenvalues --- 0.57525 RFO step: Lambda=-5.26759056D-03 EMin= 1.22541886D-03 Quartic linear search produced a step of -0.79773. Iteration 1 RMS(Cart)= 0.08332349 RMS(Int)= 0.01381168 Iteration 2 RMS(Cart)= 0.01883770 RMS(Int)= 0.00472317 Iteration 3 RMS(Cart)= 0.00045482 RMS(Int)= 0.00470226 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00470226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10839 -0.02692 -0.18544 0.03264 -0.15280 2.95559 R2 2.72849 -0.00242 0.00554 -0.01517 -0.00963 2.71886 R3 2.04389 0.00040 -0.00141 0.03772 0.03632 2.08021 R4 2.02967 0.00384 0.00000 0.06282 0.06282 2.09249 R5 2.01779 0.00809 0.02951 -0.02847 0.00103 2.01882 R6 2.04301 0.00550 0.00382 0.00884 0.01266 2.05566 R7 2.02428 0.00650 0.01969 -0.00887 0.01081 2.03509 R8 1.84998 -0.00828 -0.03263 0.05645 0.02383 1.87381 A1 1.98648 -0.01030 0.00446 -0.09609 -0.09188 1.89460 A2 1.77964 0.01962 0.12961 0.02485 0.14286 1.92251 A3 1.77027 0.01918 0.14089 0.00380 0.14107 1.91134 A4 2.06195 -0.01236 -0.12402 -0.09598 -0.21400 1.84795 A5 1.93843 -0.00721 -0.10493 0.08480 -0.01240 1.92604 A6 1.89945 -0.00257 -0.03104 0.08973 0.06023 1.95968 A7 1.94723 -0.00701 -0.00989 -0.00906 -0.01910 1.92814 A8 1.78791 0.02225 0.12495 0.03264 0.15866 1.94657 A9 1.92170 0.00127 0.02655 -0.01726 0.01013 1.93183 A10 1.92338 -0.00681 -0.04565 -0.00844 -0.05400 1.86939 A11 1.97071 -0.00133 -0.07434 0.02565 -0.04906 1.92165 A12 1.90397 -0.00643 -0.01756 -0.02407 -0.03964 1.86433 A13 1.72115 0.04716 0.17597 0.06849 0.24446 1.96561 D1 -2.79888 -0.00130 0.20443 -0.15566 0.04943 -2.74945 D2 -0.74168 0.00008 0.21947 -0.15127 0.06923 -0.67245 D3 1.28180 0.00469 0.28831 -0.16938 0.11883 1.40063 D4 -0.55865 -0.00887 0.14636 -0.31764 -0.17486 -0.73350 D5 1.49855 -0.00750 0.16140 -0.31325 -0.15505 1.34350 D6 -2.76115 -0.00289 0.23024 -0.33136 -0.10545 -2.86660 D7 1.40136 0.00036 0.23836 -0.21313 0.02853 1.42989 D8 -2.82463 0.00173 0.25340 -0.20875 0.04833 -2.77629 D9 -0.80114 0.00634 0.32224 -0.22685 0.09793 -0.70321 D10 0.67568 -0.00002 -0.07578 0.11809 0.04982 0.72550 D11 -1.41077 -0.00844 -0.15552 0.24437 0.07246 -1.33831 D12 2.66030 0.01301 0.03199 0.11904 0.15991 2.82021 Item Value Threshold Converged? Maximum Force 0.047161 0.000450 NO RMS Force 0.012712 0.000300 NO Maximum Displacement 0.188276 0.001800 NO RMS Displacement 0.086359 0.001200 NO Predicted change in Energy=-5.270478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207967 1.005400 0.010332 2 6 0 0.349657 1.145557 -0.008551 3 8 0 -1.786759 2.290231 -0.279901 4 1 0 0.808071 0.197029 -0.185874 5 1 0 0.680771 1.814010 -0.800300 6 1 0 0.705499 1.560991 0.919109 7 1 0 -1.538375 0.336443 -0.799040 8 1 0 -1.535422 0.651811 1.007256 9 1 0 -1.308602 2.768991 -1.004734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564031 0.000000 3 O 1.438758 2.438889 0.000000 4 H 2.180911 1.068313 3.335188 0.000000 5 H 2.208688 1.087811 2.566379 1.734460 0.000000 6 H 2.189956 1.076922 2.860204 1.758380 1.738101 7 H 1.100798 2.200955 2.036783 2.429243 2.666048 8 H 1.107298 2.197537 2.098658 2.668772 3.086984 9 H 2.037336 2.525419 0.991578 3.430135 2.216165 6 7 8 9 6 H 0.000000 7 H 3.080020 0.000000 8 H 2.419939 1.833622 0.000000 9 H 3.035957 2.452018 2.929505 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099268 0.611887 -0.043126 2 6 0 -1.209742 -0.241584 0.022242 3 8 0 1.228061 -0.270365 0.089106 4 1 0 -2.018192 0.277839 -0.444558 5 1 0 -1.094808 -1.189383 -0.499102 6 1 0 -1.460545 -0.475860 1.043013 7 1 0 0.197529 1.080210 -1.034476 8 1 0 0.095608 1.357914 0.775127 9 1 0 1.118765 -1.109620 -0.427548 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7538988 9.3732745 8.0530471 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9901323013 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.73D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007839 -0.001614 0.004310 Ang= -1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 0.031564 0.006886 0.001524 Ang= 3.71 deg. Keep R1 ints in memory in canonical form, NReq=1141160. 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(RHF) = -153.214795487 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017373233 0.002442671 -0.018519828 2 6 -0.010795546 0.000157517 -0.000328657 3 8 -0.004001622 0.022186149 0.000085882 4 1 0.006240695 -0.010249662 0.002339053 5 1 -0.005031565 -0.002044002 -0.001499869 6 1 0.000760457 0.000310026 0.004413336 7 1 0.005960219 -0.003627781 0.016373900 8 1 -0.000685317 0.008838248 -0.020844141 9 1 -0.009820555 -0.018013166 0.017980323 ------------------------------------------------------------------- Cartesian Forces: Max 0.022186149 RMS 0.010630377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026576295 RMS 0.009151457 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 17 DE= 1.74D-03 DEPred=-5.27D-03 R=-3.30D-01 Trust test=-3.30D-01 RLast= 9.80D-01 DXMaxT set to 3.50D-01 ITU= -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60328. Iteration 1 RMS(Cart)= 0.07502198 RMS(Int)= 0.00747833 Iteration 2 RMS(Cart)= 0.00691384 RMS(Int)= 0.00048849 Iteration 3 RMS(Cart)= 0.00004046 RMS(Int)= 0.00048668 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95559 -0.00991 -0.04806 0.00000 -0.04806 2.90753 R2 2.71886 0.00564 0.01000 0.00000 0.01000 2.72886 R3 2.08021 -0.01162 -0.02297 0.00000 -0.02297 2.05723 R4 2.09249 -0.02139 -0.03790 0.00000 -0.03790 2.05459 R5 2.01882 0.01139 0.02169 0.00000 0.02169 2.04051 R6 2.05566 -0.00170 -0.00475 0.00000 -0.00475 2.05092 R7 2.03509 0.00417 0.00836 0.00000 0.00836 2.04345 R8 1.87381 -0.02658 -0.03905 0.00000 -0.03905 1.83476 A1 1.89460 0.01844 0.05880 0.00000 0.05970 1.95430 A2 1.92251 -0.00595 0.01183 0.00000 0.01316 1.93566 A3 1.91134 0.00122 0.02144 0.00000 0.02092 1.93226 A4 1.84795 0.00536 0.03531 0.00000 0.03689 1.88484 A5 1.92604 -0.01521 -0.07187 0.00000 -0.07184 1.85419 A6 1.95968 -0.00307 -0.05980 0.00000 -0.05995 1.89973 A7 1.92814 0.00295 0.00405 0.00000 0.00403 1.93217 A8 1.94657 -0.00677 -0.00122 0.00000 -0.00119 1.94538 A9 1.93183 -0.00056 0.01396 0.00000 0.01399 1.94582 A10 1.86939 0.00237 -0.00195 0.00000 -0.00195 1.86744 A11 1.92165 -0.00196 -0.02662 0.00000 -0.02664 1.89501 A12 1.86433 0.00403 0.01063 0.00000 0.01070 1.87503 A13 1.96561 -0.01125 -0.01440 0.00000 -0.01440 1.95121 D1 -2.74945 -0.00824 0.12478 0.00000 0.12499 -2.62446 D2 -0.67245 -0.00769 0.12421 0.00000 0.12443 -0.54802 D3 1.40063 -0.00739 0.14634 0.00000 0.14653 1.54716 D4 -0.73350 0.00537 0.21617 0.00000 0.21583 -0.51767 D5 1.34350 0.00591 0.21559 0.00000 0.21527 1.55877 D6 -2.86660 0.00622 0.23773 0.00000 0.23737 -2.62923 D7 1.42989 -0.00168 0.16305 0.00000 0.16319 1.59308 D8 -2.77629 -0.00113 0.16247 0.00000 0.16263 -2.61367 D9 -0.70321 -0.00083 0.18461 0.00000 0.18472 -0.51848 D10 0.72550 0.00125 -0.08736 0.00000 -0.08849 0.63701 D11 -1.33831 -0.00393 -0.16133 0.00000 -0.16071 -1.49902 D12 2.82021 0.00506 -0.07228 0.00000 -0.07176 2.74846 Item Value Threshold Converged? Maximum Force 0.026576 0.000450 NO RMS Force 0.009151 0.000300 NO Maximum Displacement 0.204503 0.001800 NO RMS Displacement 0.079183 0.001200 NO Predicted change in Energy=-1.326587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184282 1.024848 -0.002074 2 6 0 0.349537 1.145835 -0.009397 3 8 0 -1.826443 2.274228 -0.336673 4 1 0 0.805580 0.203356 -0.273419 5 1 0 0.686760 1.876475 -0.737627 6 1 0 0.727263 1.452773 0.956226 7 1 0 -1.518087 0.273488 -0.715637 8 1 0 -1.543860 0.753670 0.987504 9 1 0 -1.329595 2.765790 -1.010605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538601 0.000000 3 O 1.444049 2.472907 0.000000 4 H 2.169800 1.079792 3.349636 0.000000 5 H 2.183370 1.085298 2.575881 1.740384 0.000000 6 H 2.180702 1.081349 2.977883 1.754766 1.746512 7 H 1.088641 2.178941 2.059528 2.366412 2.726059 8 H 1.087244 2.175445 2.036024 2.722617 3.035200 9 H 2.017208 2.538928 0.970915 3.415916 2.220605 6 7 8 9 6 H 0.000000 7 H 3.037669 0.000000 8 H 2.376493 1.769725 0.000000 9 H 3.134183 2.516764 2.843761 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081908 0.582374 -0.038330 2 6 0 -1.217545 -0.239366 0.020489 3 8 0 1.254769 -0.252659 0.072991 4 1 0 -1.999476 0.241627 -0.548001 5 1 0 -1.080813 -1.229382 -0.402649 6 1 0 -1.560029 -0.366561 1.038252 7 1 0 0.150069 1.134956 -0.973823 8 1 0 0.129826 1.285759 0.789349 9 1 0 1.136088 -1.103179 -0.380005 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5587644 9.1536197 7.9544016 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.1699307815 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.66D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003436 -0.000693 0.001649 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004445 0.000933 -0.002656 Ang= 0.60 deg. Keep R1 ints in memory in canonical form, NReq=1141174. 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(RHF) = -153.217845649 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003076851 0.002245365 -0.007971128 2 6 0.002834052 -0.002183147 0.001952685 3 8 -0.001609225 0.008577514 0.004691169 4 1 0.001347603 -0.003152636 0.001872027 5 1 -0.002480400 -0.000482059 -0.001760859 6 1 -0.000096652 0.001305376 0.000855281 7 1 0.004182086 -0.000757034 0.003987955 8 1 0.001317838 0.000753444 -0.006529684 9 1 -0.002418450 -0.006306825 0.002902554 ------------------------------------------------------------------- Cartesian Forces: Max 0.008577514 RMS 0.003615688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006566896 RMS 0.002940550 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 17 20 ITU= 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.01643 0.05250 0.05463 0.05571 Eigenvalues --- 0.05933 0.12015 0.13332 0.14990 0.15826 Eigenvalues --- 0.17206 0.19681 0.26416 0.33753 0.34765 Eigenvalues --- 0.37228 0.37267 0.38503 0.44114 0.49221 Eigenvalues --- 0.63959 RFO step: Lambda=-3.84604309D-03 EMin= 2.49087762D-03 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.07011136 RMS(Int)= 0.01366999 Iteration 2 RMS(Cart)= 0.01231120 RMS(Int)= 0.00050082 Iteration 3 RMS(Cart)= 0.00026020 RMS(Int)= 0.00039815 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90753 0.00123 0.00002 0.05233 0.05235 2.95989 R2 2.72886 0.00200 0.00000 0.00476 0.00475 2.73361 R3 2.05723 -0.00337 0.00001 -0.00430 -0.00429 2.05295 R4 2.05459 -0.00657 0.00002 -0.01214 -0.01212 2.04247 R5 2.04051 0.00286 -0.00001 -0.00128 -0.00129 2.03922 R6 2.05092 0.00009 0.00000 0.00073 0.00073 2.05164 R7 2.04345 0.00110 0.00000 -0.00265 -0.00265 2.04080 R8 1.83476 -0.00645 0.00002 0.00114 0.00116 1.83592 A1 1.95430 0.00546 -0.00003 0.01395 0.01384 1.96815 A2 1.93566 -0.00387 0.00000 -0.03091 -0.03201 1.90366 A3 1.93226 -0.00096 -0.00001 -0.02515 -0.02566 1.90659 A4 1.88484 0.00318 -0.00001 0.06972 0.06982 1.95467 A5 1.85419 -0.00389 0.00003 -0.00757 -0.00738 1.84681 A6 1.89973 0.00010 0.00003 -0.01766 -0.01884 1.88088 A7 1.93217 0.00086 0.00000 -0.00532 -0.00534 1.92683 A8 1.94538 -0.00374 0.00000 -0.02615 -0.02631 1.91907 A9 1.94582 -0.00010 -0.00001 -0.01187 -0.01203 1.93379 A10 1.86744 0.00169 0.00000 0.02459 0.02457 1.89200 A11 1.89501 -0.00036 0.00001 0.01177 0.01177 1.90678 A12 1.87503 0.00181 0.00000 0.00965 0.00935 1.88438 A13 1.95121 -0.00526 0.00001 -0.04458 -0.04458 1.90663 D1 -2.62446 -0.00351 -0.00005 -0.17471 -0.17465 -2.79911 D2 -0.54802 -0.00325 -0.00005 -0.16432 -0.16434 -0.71236 D3 1.54716 -0.00358 -0.00006 -0.17797 -0.17784 1.36932 D4 -0.51767 0.00159 -0.00009 -0.09765 -0.09825 -0.61592 D5 1.55877 0.00185 -0.00009 -0.08727 -0.08793 1.47084 D6 -2.62923 0.00152 -0.00010 -0.10092 -0.10144 -2.73067 D7 1.59308 -0.00152 -0.00007 -0.15755 -0.15724 1.43583 D8 -2.61367 -0.00126 -0.00007 -0.14717 -0.14693 -2.76060 D9 -0.51848 -0.00159 -0.00008 -0.16081 -0.16044 -0.67892 D10 0.63701 0.00162 0.00004 0.25129 0.25198 0.88898 D11 -1.49902 0.00080 0.00007 0.23344 0.23284 -1.26619 D12 2.74846 0.00111 0.00003 0.22370 0.22375 2.97221 Item Value Threshold Converged? Maximum Force 0.006567 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.178140 0.001800 NO RMS Displacement 0.074981 0.001200 NO Predicted change in Energy=-2.616657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188595 1.047047 -0.024575 2 6 0 0.375166 1.134147 -0.005079 3 8 0 -1.818098 2.331112 -0.242405 4 1 0 0.808289 0.162319 -0.185156 5 1 0 0.718234 1.811448 -0.781144 6 1 0 0.726472 1.510140 0.944393 7 1 0 -1.494040 0.313316 -0.765215 8 1 0 -1.538437 0.707341 0.939998 9 1 0 -1.422120 2.753593 -1.022521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566306 0.000000 3 O 1.446564 2.509872 0.000000 4 H 2.189994 1.079107 3.406589 0.000000 5 H 2.189224 1.085684 2.644479 1.755829 0.000000 6 H 2.195640 1.079946 2.925290 1.760454 1.751666 7 H 1.086373 2.178418 2.109466 2.379072 2.671855 8 H 1.080829 2.176513 2.028033 2.658974 3.045316 9 H 1.990661 2.624506 0.971529 3.520029 2.350961 6 7 8 9 6 H 0.000000 7 H 3.047265 0.000000 8 H 2.402981 1.750708 0.000000 9 H 3.167235 2.454859 2.837633 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091823 0.574357 -0.045827 2 6 0 -1.241976 -0.243917 0.022888 3 8 0 1.266850 -0.257692 0.094002 4 1 0 -2.051748 0.319289 -0.414766 5 1 0 -1.134859 -1.173917 -0.526963 6 1 0 -1.489844 -0.488041 1.045262 7 1 0 0.108120 1.149899 -0.967071 8 1 0 0.124782 1.271668 0.779317 9 1 0 1.209659 -0.999998 -0.530163 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7411324 8.8844833 7.7986979 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.6569276005 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.74D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.022049 -0.003770 -0.001680 Ang= -2.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141160. 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(RHF) = -153.220077752 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011882357 -0.002082722 0.002427325 2 6 -0.013573807 0.003959628 -0.000980114 3 8 0.006288309 -0.002199634 -0.002474084 4 1 0.000963750 -0.002624333 0.000886436 5 1 0.000132079 -0.001588225 -0.001198840 6 1 0.000210643 0.001367270 0.001230204 7 1 -0.001155730 0.003923182 -0.001315615 8 1 -0.000892738 0.000800760 -0.001915827 9 1 -0.003854865 -0.001555925 0.003340515 ------------------------------------------------------------------- Cartesian Forces: Max 0.013573807 RMS 0.004175867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012186209 RMS 0.002715601 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.23D-03 DEPred=-2.62D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 5.8780D-01 1.8259D+00 Trust test= 8.53D-01 RLast= 6.09D-01 DXMaxT set to 5.88D-01 ITU= 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.01640 0.05477 0.05574 0.05641 Eigenvalues --- 0.07336 0.13094 0.14065 0.14865 0.15881 Eigenvalues --- 0.17288 0.21102 0.25225 0.34274 0.36942 Eigenvalues --- 0.37238 0.37700 0.38735 0.41548 0.48326 Eigenvalues --- 0.60214 RFO step: Lambda=-2.22503482D-03 EMin= 2.27277637D-03 Quartic linear search produced a step of 0.12618. Iteration 1 RMS(Cart)= 0.06648305 RMS(Int)= 0.01367821 Iteration 2 RMS(Cart)= 0.01269200 RMS(Int)= 0.00031576 Iteration 3 RMS(Cart)= 0.00024986 RMS(Int)= 0.00010468 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95989 -0.01219 0.00661 -0.03901 -0.03240 2.92749 R2 2.73361 -0.00452 0.00060 -0.00843 -0.00783 2.72578 R3 2.05295 -0.00143 -0.00054 0.00377 0.00323 2.05618 R4 2.04247 -0.00167 -0.00153 0.00186 0.00033 2.04280 R5 2.03922 0.00260 -0.00016 0.00436 0.00420 2.04341 R6 2.05164 -0.00009 0.00009 -0.00085 -0.00076 2.05089 R7 2.04080 0.00163 -0.00033 0.00281 0.00247 2.04327 R8 1.83592 -0.00493 0.00015 -0.00188 -0.00173 1.83419 A1 1.96815 -0.00082 0.00175 -0.00836 -0.00659 1.96156 A2 1.90366 0.00214 -0.00404 0.02191 0.01765 1.92131 A3 1.90659 0.00132 -0.00324 0.01706 0.01364 1.92023 A4 1.95467 -0.00170 0.00881 -0.01308 -0.00424 1.95042 A5 1.84681 -0.00100 -0.00093 -0.01763 -0.01851 1.82830 A6 1.88088 0.00007 -0.00238 -0.00001 -0.00280 1.87808 A7 1.92683 -0.00023 -0.00067 0.00077 0.00009 1.92693 A8 1.91907 0.00026 -0.00332 0.00437 0.00103 1.92010 A9 1.93379 -0.00035 -0.00152 -0.00025 -0.00179 1.93200 A10 1.89200 -0.00018 0.00310 -0.00034 0.00276 1.89476 A11 1.90678 0.00007 0.00148 -0.00515 -0.00367 1.90310 A12 1.88438 0.00043 0.00118 0.00054 0.00168 1.88606 A13 1.90663 0.00276 -0.00562 0.01286 0.00724 1.91387 D1 -2.79911 -0.00082 -0.02204 -0.12081 -0.14285 -2.94196 D2 -0.71236 -0.00102 -0.02074 -0.11797 -0.13872 -0.85108 D3 1.36932 -0.00053 -0.02244 -0.11467 -0.13711 1.23221 D4 -0.61592 -0.00201 -0.01240 -0.12725 -0.13978 -0.75569 D5 1.47084 -0.00220 -0.01110 -0.12442 -0.13565 1.33519 D6 -2.73067 -0.00171 -0.01280 -0.12112 -0.13403 -2.86470 D7 1.43583 0.00006 -0.01984 -0.10492 -0.12464 1.31119 D8 -2.76060 -0.00013 -0.01854 -0.10209 -0.12051 -2.88111 D9 -0.67892 0.00035 -0.02024 -0.09879 -0.11890 -0.79782 D10 0.88898 0.00092 0.03179 0.21492 0.24675 1.13573 D11 -1.26619 0.00002 0.02938 0.20232 0.23166 -1.03453 D12 2.97221 0.00143 0.02823 0.21977 0.24801 -3.06297 Item Value Threshold Converged? Maximum Force 0.012186 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.212693 0.001800 NO RMS Displacement 0.073283 0.001200 NO Predicted change in Energy=-1.478080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163682 1.055343 -0.036377 2 6 0 0.383427 1.125876 0.000751 3 8 0 -1.769987 2.357363 -0.169490 4 1 0 0.808466 0.136804 -0.100986 5 1 0 0.746749 1.743542 -0.814310 6 1 0 0.723860 1.562264 0.929611 7 1 0 -1.488005 0.377197 -0.823050 8 1 0 -1.539283 0.671359 0.901731 9 1 0 -1.534673 2.740714 -1.029583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549161 0.000000 3 O 1.442422 2.486510 0.000000 4 H 2.176524 1.081329 3.403526 0.000000 5 H 2.174522 1.085282 2.669556 1.759047 0.000000 6 H 2.180119 1.081254 2.838922 1.761029 1.753467 7 H 1.088081 2.177481 2.104213 2.419286 2.619371 8 H 1.081003 2.171443 2.010808 2.608278 3.052919 9 H 1.991122 2.710792 0.970613 3.623940 2.499116 6 7 8 9 6 H 0.000000 7 H 3.060809 0.000000 8 H 2.432346 1.750437 0.000000 9 H 3.213745 2.372983 2.830587 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082301 0.567402 -0.045717 2 6 0 -1.234411 -0.246210 0.019124 3 8 0 1.250312 -0.264208 0.111625 4 1 0 -2.069783 0.362577 -0.298372 5 1 0 -1.169280 -1.110851 -0.633556 6 1 0 -1.416807 -0.598431 1.024998 7 1 0 0.119659 1.144911 -0.967133 8 1 0 0.127575 1.264570 0.779191 9 1 0 1.318797 -0.876267 -0.638565 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0025049 8.9621039 7.9140478 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9619951687 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.69D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.020443 -0.000552 -0.002562 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141132. 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(RHF) = -153.221714925 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004366059 -0.003308416 0.003860226 2 6 -0.007910010 0.001906469 -0.001327991 3 8 0.002481492 0.000838930 -0.004817067 4 1 0.000682433 -0.001320897 0.000591595 5 1 0.000340487 -0.001322812 -0.000901888 6 1 -0.000542072 0.001173648 0.000451515 7 1 0.000696874 0.003213106 -0.000181875 8 1 0.001167717 -0.000592895 -0.001432651 9 1 -0.001282980 -0.000587132 0.003758136 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910010 RMS 0.002587585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007427895 RMS 0.001719871 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.64D-03 DEPred=-1.48D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 9.8855D-01 1.7409D+00 Trust test= 1.11D+00 RLast= 5.80D-01 DXMaxT set to 9.89D-01 ITU= 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.01743 0.05480 0.05589 0.05872 Eigenvalues --- 0.06965 0.13434 0.13566 0.14848 0.15873 Eigenvalues --- 0.17347 0.18651 0.25519 0.31861 0.35715 Eigenvalues --- 0.37112 0.37254 0.38475 0.39580 0.48182 Eigenvalues --- 0.59597 RFO step: Lambda=-5.56319538D-04 EMin= 2.47667362D-03 Quartic linear search produced a step of 0.60578. Iteration 1 RMS(Cart)= 0.06046183 RMS(Int)= 0.00268520 Iteration 2 RMS(Cart)= 0.00269862 RMS(Int)= 0.00005806 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00005769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92749 -0.00743 -0.01963 -0.01219 -0.03182 2.89567 R2 2.72578 -0.00018 -0.00474 0.00213 -0.00261 2.72317 R3 2.05618 -0.00208 0.00196 -0.00728 -0.00533 2.05085 R4 2.04280 -0.00144 0.00020 -0.00343 -0.00323 2.03957 R5 2.04341 0.00142 0.00254 0.00053 0.00307 2.04649 R6 2.05089 0.00004 -0.00046 0.00057 0.00011 2.05100 R7 2.04327 0.00069 0.00150 -0.00078 0.00072 2.04400 R8 1.83419 -0.00387 -0.00105 -0.00400 -0.00505 1.82915 A1 1.96156 -0.00179 -0.00399 -0.01467 -0.01873 1.94283 A2 1.92131 0.00036 0.01069 -0.01069 -0.00019 1.92112 A3 1.92023 0.00004 0.00826 -0.00688 0.00131 1.92155 A4 1.95042 -0.00016 -0.00257 -0.00296 -0.00566 1.94476 A5 1.82830 0.00126 -0.01121 0.01890 0.00771 1.83601 A6 1.87808 0.00043 -0.00170 0.01914 0.01728 1.89536 A7 1.92693 0.00026 0.00006 0.00641 0.00646 1.93339 A8 1.92010 0.00053 0.00062 0.00257 0.00319 1.92328 A9 1.93200 -0.00114 -0.00109 -0.00797 -0.00905 1.92295 A10 1.89476 -0.00048 0.00167 -0.00537 -0.00372 1.89104 A11 1.90310 0.00038 -0.00223 0.00073 -0.00148 1.90162 A12 1.88606 0.00046 0.00102 0.00359 0.00461 1.89067 A13 1.91387 0.00188 0.00438 0.00927 0.01366 1.92753 D1 -2.94196 -0.00010 -0.08653 -0.03420 -0.12077 -3.06273 D2 -0.85108 -0.00020 -0.08403 -0.03517 -0.11923 -0.97031 D3 1.23221 -0.00001 -0.08306 -0.03411 -0.11720 1.11502 D4 -0.75569 -0.00137 -0.08467 -0.05707 -0.14177 -0.89747 D5 1.33519 -0.00146 -0.08217 -0.05805 -0.14023 1.19496 D6 -2.86470 -0.00127 -0.08120 -0.05699 -0.13820 -3.00290 D7 1.31119 -0.00060 -0.07550 -0.04432 -0.11978 1.19141 D8 -2.88111 -0.00069 -0.07300 -0.04529 -0.11824 -2.99935 D9 -0.79782 -0.00050 -0.07203 -0.04423 -0.11621 -0.91402 D10 1.13573 -0.00044 0.14948 -0.01553 0.13399 1.26972 D11 -1.03453 0.00058 0.14034 0.01213 0.15243 -0.88210 D12 -3.06297 -0.00057 0.15024 -0.01992 0.13031 -2.93266 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.154266 0.001800 NO RMS Displacement 0.061105 0.001200 NO Predicted change in Energy=-6.581266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151219 1.052988 -0.044501 2 6 0 0.378973 1.119686 0.001122 3 8 0 -1.730824 2.369956 -0.123581 4 1 0 0.807581 0.125368 -0.019352 5 1 0 0.755624 1.671772 -0.854042 6 1 0 0.703757 1.623813 0.901293 7 1 0 -1.472305 0.428198 -0.871747 8 1 0 -1.531562 0.631149 0.873251 9 1 0 -1.593153 2.747533 -1.004146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532324 0.000000 3 O 1.441042 2.455599 0.000000 4 H 2.167488 1.082955 3.390064 0.000000 5 H 2.162013 1.085343 2.683926 1.758059 0.000000 6 H 2.159005 1.081636 2.744864 1.761733 1.756755 7 H 1.085262 2.160389 2.096904 2.452786 2.551559 8 H 1.079295 2.156252 2.014157 2.554241 3.049206 9 H 1.996925 2.747677 0.967942 3.689050 2.587769 6 7 8 9 6 H 0.000000 7 H 3.050968 0.000000 8 H 2.445980 1.757759 0.000000 9 H 3.188924 2.326252 2.829752 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073400 0.570197 -0.042797 2 6 0 -1.219283 -0.250531 0.015457 3 8 0 1.234091 -0.268493 0.118440 4 1 0 -2.080547 0.374594 -0.185128 5 1 0 -1.193107 -1.043867 -0.724747 6 1 0 -1.331738 -0.700601 0.992558 7 1 0 0.116209 1.132353 -0.970127 8 1 0 0.109292 1.264643 0.782634 9 1 0 1.382465 -0.797179 -0.678672 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9618487 9.1194863 8.0554506 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3429767418 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.016615 -0.001183 -0.003388 Ang= -1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222402917 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002236761 -0.000500047 0.001168123 2 6 -0.000258002 0.000187107 -0.001037440 3 8 -0.002117478 0.002048878 -0.001611860 4 1 0.000214148 -0.000625082 0.000500964 5 1 0.000406304 -0.000630059 -0.000175211 6 1 -0.000092458 0.001043081 -0.000006723 7 1 -0.000890694 0.000146707 0.000331144 8 1 -0.000297204 -0.001131848 -0.001064038 9 1 0.000798622 -0.000538736 0.001895040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236761 RMS 0.001043453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895039 RMS 0.000650667 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -6.88D-04 DEPred=-6.58D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 1.6625D+00 1.3536D+00 Trust test= 1.05D+00 RLast= 4.51D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.01577 0.05473 0.05599 0.05855 Eigenvalues --- 0.07180 0.13090 0.13476 0.14794 0.15786 Eigenvalues --- 0.17545 0.19540 0.25503 0.31528 0.35821 Eigenvalues --- 0.37066 0.37254 0.38899 0.39269 0.48426 Eigenvalues --- 0.59311 RFO step: Lambda=-1.33785369D-04 EMin= 2.54433017D-03 Quartic linear search produced a step of 0.21254. Iteration 1 RMS(Cart)= 0.02541209 RMS(Int)= 0.00039111 Iteration 2 RMS(Cart)= 0.00040552 RMS(Int)= 0.00001404 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89567 0.00025 -0.00676 0.00710 0.00034 2.89601 R2 2.72317 0.00190 -0.00055 0.00236 0.00180 2.72498 R3 2.05085 -0.00007 -0.00113 0.00107 -0.00006 2.05079 R4 2.03957 -0.00036 -0.00069 0.00135 0.00067 2.04024 R5 2.04649 0.00065 0.00065 0.00048 0.00113 2.04762 R6 2.05100 -0.00004 0.00002 0.00170 0.00173 2.05273 R7 2.04400 0.00045 0.00015 0.00096 0.00111 2.04511 R8 1.82915 -0.00182 -0.00107 0.00100 -0.00007 1.82908 A1 1.94283 0.00022 -0.00398 -0.00401 -0.00802 1.93481 A2 1.92112 0.00036 -0.00004 0.00116 0.00108 1.92220 A3 1.92155 0.00059 0.00028 -0.00035 -0.00006 1.92149 A4 1.94476 -0.00032 -0.00120 -0.00003 -0.00127 1.94348 A5 1.83601 -0.00007 0.00164 0.00361 0.00525 1.84126 A6 1.89536 -0.00082 0.00367 -0.00026 0.00341 1.89877 A7 1.93339 -0.00006 0.00137 -0.00142 -0.00005 1.93334 A8 1.92328 0.00063 0.00068 -0.00006 0.00062 1.92390 A9 1.92295 -0.00040 -0.00192 -0.00451 -0.00643 1.91652 A10 1.89104 -0.00025 -0.00079 0.00114 0.00035 1.89139 A11 1.90162 0.00025 -0.00032 0.00492 0.00461 1.90623 A12 1.89067 -0.00018 0.00098 0.00011 0.00109 1.89175 A13 1.92753 -0.00055 0.00290 -0.00574 -0.00284 1.92469 D1 -3.06273 -0.00033 -0.02567 -0.02658 -0.05226 -3.11499 D2 -0.97031 -0.00026 -0.02534 -0.02611 -0.05145 -1.02176 D3 1.11502 -0.00034 -0.02491 -0.02885 -0.05376 1.06125 D4 -0.89747 -0.00032 -0.03013 -0.02860 -0.05873 -0.95620 D5 1.19496 -0.00026 -0.02981 -0.02813 -0.05793 1.13703 D6 -3.00290 -0.00034 -0.02937 -0.03087 -0.06024 -3.06314 D7 1.19141 -0.00073 -0.02546 -0.02840 -0.05387 1.13755 D8 -2.99935 -0.00067 -0.02513 -0.02793 -0.05306 -3.05241 D9 -0.91402 -0.00074 -0.02470 -0.03068 -0.05537 -0.96940 D10 1.26972 -0.00073 0.02848 -0.00654 0.02197 1.29169 D11 -0.88210 -0.00113 0.03240 -0.00513 0.02725 -0.85485 D12 -2.93266 0.00005 0.02770 -0.00692 0.02077 -2.91189 Item Value Threshold Converged? Maximum Force 0.001895 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.066451 0.001800 NO RMS Displacement 0.025444 0.001200 NO Predicted change in Energy=-9.273636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150991 1.049673 -0.048415 2 6 0 0.379197 1.118634 -0.000121 3 8 0 -1.722958 2.372151 -0.105506 4 1 0 0.808396 0.123835 0.015813 5 1 0 0.759390 1.641532 -0.873040 6 1 0 0.694323 1.656791 0.884354 7 1 0 -1.471251 0.443963 -0.890007 8 1 0 -1.531352 0.609908 0.861296 9 1 0 -1.597882 2.753975 -0.986079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532503 0.000000 3 O 1.441996 2.449789 0.000000 4 H 2.168063 1.083555 3.387830 0.000000 5 H 2.163298 1.086258 2.699067 1.759507 0.000000 6 H 2.154955 1.082226 2.708285 1.765597 1.758664 7 H 1.085231 2.161304 2.096832 2.473819 2.531841 8 H 1.079649 2.156627 2.019138 2.534862 3.052813 9 H 1.995888 2.748689 0.967906 3.702917 2.609030 6 7 8 9 6 H 0.000000 7 H 3.051068 0.000000 8 H 2.459700 1.760173 0.000000 9 H 3.155397 2.315474 2.830943 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072978 0.573477 -0.041930 2 6 0 -1.216984 -0.251953 0.014877 3 8 0 1.230498 -0.271195 0.119401 4 1 0 -2.084523 0.380157 -0.133125 5 1 0 -1.210978 -1.012156 -0.761018 6 1 0 -1.294992 -0.744846 0.975181 7 1 0 0.118137 1.132507 -0.971001 8 1 0 0.105462 1.268176 0.783890 9 1 0 1.386947 -0.783421 -0.686819 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7652439 9.1544663 8.0766550 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3555484560 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006608 -0.001141 -0.000337 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222530655 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003158849 0.000455336 0.000840115 2 6 -0.000440199 -0.000171879 -0.001355519 3 8 -0.002648416 0.001396312 -0.001622717 4 1 0.000308193 -0.000067058 0.000557903 5 1 0.000201294 -0.000739575 0.000517812 6 1 0.000081493 0.000340118 -0.000334824 7 1 -0.000967724 -0.000295544 0.000759067 8 1 -0.000478942 -0.000610521 -0.001325132 9 1 0.000785453 -0.000307189 0.001963295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158849 RMS 0.001131599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805830 RMS 0.000711913 Search for a local minimum. Step number 24 out of a maximum of 43 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 23 24 DE= -1.28D-04 DEPred=-9.27D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.2765D+00 5.1378D-01 Trust test= 1.38D+00 RLast= 1.71D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00289 0.00955 0.05446 0.05639 0.05766 Eigenvalues --- 0.07030 0.12386 0.13462 0.14912 0.15728 Eigenvalues --- 0.17056 0.19667 0.25985 0.31391 0.36355 Eigenvalues --- 0.36811 0.37256 0.38268 0.40678 0.47700 Eigenvalues --- 0.56972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-3.95714209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71737 -0.71737 Iteration 1 RMS(Cart)= 0.02598881 RMS(Int)= 0.00040954 Iteration 2 RMS(Cart)= 0.00041885 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89601 0.00010 0.00024 -0.00397 -0.00373 2.89228 R2 2.72498 0.00172 0.00129 0.00233 0.00363 2.72860 R3 2.05079 -0.00014 -0.00004 -0.00135 -0.00139 2.04940 R4 2.04024 -0.00070 0.00048 -0.00155 -0.00107 2.03917 R5 2.04762 0.00019 0.00081 0.00074 0.00155 2.04917 R6 2.05273 -0.00070 0.00124 -0.00021 0.00103 2.05376 R7 2.04511 -0.00008 0.00080 0.00013 0.00093 2.04604 R8 1.82908 -0.00181 -0.00005 -0.00174 -0.00179 1.82728 A1 1.93481 0.00149 -0.00575 0.00289 -0.00287 1.93194 A2 1.92220 0.00008 0.00077 0.00175 0.00251 1.92471 A3 1.92149 0.00060 -0.00005 0.00118 0.00114 1.92262 A4 1.94348 -0.00055 -0.00091 -0.00335 -0.00427 1.93921 A5 1.84126 -0.00079 0.00377 -0.00022 0.00355 1.84481 A6 1.89877 -0.00089 0.00245 -0.00241 0.00003 1.89880 A7 1.93334 0.00027 -0.00003 0.00235 0.00232 1.93566 A8 1.92390 0.00060 0.00044 0.00239 0.00283 1.92673 A9 1.91652 -0.00002 -0.00461 -0.00244 -0.00705 1.90947 A10 1.89139 -0.00034 0.00025 -0.00111 -0.00087 1.89052 A11 1.90623 -0.00022 0.00331 -0.00137 0.00194 1.90817 A12 1.89175 -0.00031 0.00078 0.00011 0.00089 1.89264 A13 1.92469 -0.00009 -0.00204 0.00061 -0.00143 1.92326 D1 -3.11499 -0.00042 -0.03749 -0.01055 -0.04804 3.12016 D2 -1.02176 -0.00028 -0.03691 -0.00886 -0.04577 -1.06753 D3 1.06125 -0.00030 -0.03857 -0.00876 -0.04733 1.01392 D4 -0.95620 -0.00003 -0.04213 -0.01158 -0.05372 -1.00991 D5 1.13703 0.00010 -0.04156 -0.00990 -0.05145 1.08558 D6 -3.06314 0.00008 -0.04321 -0.00980 -0.05301 -3.11615 D7 1.13755 -0.00070 -0.03864 -0.01272 -0.05136 1.08619 D8 -3.05241 -0.00056 -0.03807 -0.01103 -0.04910 -3.10151 D9 -0.96940 -0.00059 -0.03972 -0.01093 -0.05066 -1.02005 D10 1.29169 -0.00074 0.01576 -0.04405 -0.02828 1.26341 D11 -0.85485 -0.00151 0.01955 -0.04600 -0.02646 -0.88131 D12 -2.91189 0.00030 0.01490 -0.04125 -0.02635 -2.93824 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.063705 0.001800 NO RMS Displacement 0.026024 0.001200 NO Predicted change in Energy=-9.692542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151704 1.043814 -0.051894 2 6 0 0.376223 1.118962 -0.003818 3 8 0 -1.726589 2.367707 -0.093174 4 1 0 0.810938 0.126941 0.048965 5 1 0 0.759263 1.612894 -0.892889 6 1 0 0.681144 1.690503 0.863732 7 1 0 -1.472335 0.452090 -0.902298 8 1 0 -1.530231 0.589107 0.850533 9 1 0 -1.579837 2.768446 -0.960859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530529 0.000000 3 O 1.443915 2.447278 0.000000 4 H 2.168592 1.084375 3.388256 0.000000 5 H 2.164006 1.086801 2.718225 1.760061 0.000000 6 H 2.148467 1.082719 2.677957 1.767885 1.760069 7 H 1.084495 2.160822 2.094974 2.494786 2.515469 8 H 1.079081 2.155280 2.023007 2.517376 3.054414 9 H 1.995964 2.731831 0.966957 3.703120 2.609849 6 7 8 9 6 H 0.000000 7 H 3.047950 0.000000 8 H 2.470511 1.759131 0.000000 9 H 3.098892 2.319589 2.834276 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071195 0.575608 -0.043168 2 6 0 -1.214334 -0.252916 0.015825 3 8 0 1.230737 -0.269525 0.118396 4 1 0 -2.088291 0.381256 -0.083644 5 1 0 -1.230286 -0.984946 -0.787303 6 1 0 -1.259591 -0.779931 0.960540 7 1 0 0.118634 1.130033 -0.974023 8 1 0 0.101775 1.273653 0.779155 9 1 0 1.370700 -0.800018 -0.677841 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6693596 9.1810911 8.0883020 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3798007338 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003043 -0.001708 -0.000287 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222676776 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002276503 0.001786604 -0.000300805 2 6 0.000568316 -0.000337453 -0.001034777 3 8 -0.002427603 0.000007545 -0.000169698 4 1 0.000033670 0.000520558 0.000458244 5 1 0.000029125 -0.000659506 0.000913914 6 1 0.000438135 -0.000174584 -0.000551906 7 1 -0.000899104 -0.000980906 0.000548970 8 1 -0.000781130 -0.000121445 -0.000845224 9 1 0.000762089 -0.000040813 0.000981280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427603 RMS 0.000925591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048994 RMS 0.000704436 Search for a local minimum. Step number 25 out of a maximum of 43 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 23 24 25 DE= -1.46D-04 DEPred=-9.69D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.2765D+00 4.7386D-01 Trust test= 1.51D+00 RLast= 1.58D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00281 0.00593 0.05452 0.05655 0.05897 Eigenvalues --- 0.07023 0.11933 0.13458 0.14945 0.16111 Eigenvalues --- 0.16887 0.19620 0.26141 0.32728 0.36139 Eigenvalues --- 0.36614 0.37266 0.37712 0.43333 0.49392 Eigenvalues --- 0.55470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.80222393D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30244 -1.66607 0.36363 Iteration 1 RMS(Cart)= 0.03704606 RMS(Int)= 0.00125844 Iteration 2 RMS(Cart)= 0.00114076 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89228 0.00103 -0.00498 0.00633 0.00135 2.89363 R2 2.72860 0.00061 0.00407 -0.00209 0.00198 2.73058 R3 2.04940 0.00037 -0.00179 0.00240 0.00061 2.05001 R4 2.03917 -0.00038 -0.00164 0.00158 -0.00006 2.03911 R5 2.04917 -0.00044 0.00161 -0.00152 0.00008 2.04925 R6 2.05376 -0.00104 0.00071 -0.00028 0.00043 2.05418 R7 2.04604 -0.00041 0.00081 -0.00008 0.00073 2.04677 R8 1.82728 -0.00078 -0.00231 0.00227 -0.00004 1.82725 A1 1.93194 0.00205 -0.00082 0.00311 0.00229 1.93423 A2 1.92471 -0.00020 0.00287 0.00049 0.00336 1.92807 A3 1.92262 0.00060 0.00150 -0.00073 0.00077 1.92339 A4 1.93921 -0.00039 -0.00510 0.00472 -0.00038 1.93883 A5 1.84481 -0.00137 0.00272 -0.00567 -0.00296 1.84186 A6 1.89880 -0.00077 -0.00120 -0.00227 -0.00347 1.89533 A7 1.93566 0.00011 0.00304 -0.00400 -0.00097 1.93469 A8 1.92673 0.00046 0.00346 0.00045 0.00391 1.93065 A9 1.90947 0.00066 -0.00684 0.00324 -0.00360 1.90587 A10 1.89052 -0.00025 -0.00126 -0.00002 -0.00129 1.88923 A11 1.90817 -0.00052 0.00085 0.00036 0.00121 1.90939 A12 1.89264 -0.00050 0.00076 0.00002 0.00079 1.89344 A13 1.92326 -0.00019 -0.00082 -0.00364 -0.00446 1.91880 D1 3.12016 -0.00052 -0.04356 -0.01672 -0.06029 3.05987 D2 -1.06753 -0.00046 -0.04091 -0.01906 -0.05996 -1.12750 D3 1.01392 -0.00038 -0.04210 -0.01674 -0.05885 0.95507 D4 -1.00991 0.00026 -0.04861 -0.00823 -0.05683 -1.06675 D5 1.08558 0.00032 -0.04595 -0.01056 -0.05651 1.02908 D6 -3.11615 0.00040 -0.04714 -0.00825 -0.05539 3.11165 D7 1.08619 -0.00044 -0.04731 -0.01119 -0.05850 1.02768 D8 -3.10151 -0.00038 -0.04465 -0.01353 -0.05818 3.12350 D9 -1.02005 -0.00030 -0.04584 -0.01121 -0.05706 -1.07711 D10 1.26341 -0.00058 -0.04482 -0.03789 -0.08271 1.18069 D11 -0.88131 -0.00149 -0.04437 -0.04401 -0.08838 -0.96968 D12 -2.93824 0.00042 -0.04187 -0.04045 -0.08232 -3.02057 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.083691 0.001800 NO RMS Displacement 0.037290 0.001200 NO Predicted change in Energy=-1.084469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155711 1.035192 -0.059084 2 6 0 0.372264 1.122278 -0.010007 3 8 0 -1.744921 2.354368 -0.081993 4 1 0 0.812050 0.136085 0.089869 5 1 0 0.759119 1.577021 -0.918402 6 1 0 0.667196 1.734790 0.833175 7 1 0 -1.475072 0.450170 -0.914994 8 1 0 -1.531226 0.566568 0.837427 9 1 0 -1.536827 2.793990 -0.917694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531241 0.000000 3 O 1.444963 2.450653 0.000000 4 H 2.168563 1.084419 3.389457 0.000000 5 H 2.167621 1.087028 2.752102 1.759462 0.000000 6 H 2.146754 1.083103 2.653247 1.768995 1.761069 7 H 1.084816 2.164112 2.095872 2.517802 2.502282 8 H 1.079052 2.156440 2.021690 2.497019 3.057717 9 H 1.993949 2.695022 0.966937 3.687393 2.598535 6 7 8 9 6 H 0.000000 7 H 3.048878 0.000000 8 H 2.489543 1.757180 0.000000 9 H 3.007519 2.344636 2.835823 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071726 0.576748 -0.045902 2 6 0 -1.213913 -0.252534 0.018324 3 8 0 1.234827 -0.265549 0.114250 4 1 0 -2.088412 0.387613 -0.019466 5 1 0 -1.263853 -0.946579 -0.816803 6 1 0 -1.224624 -0.822233 0.939433 7 1 0 0.118039 1.133445 -0.975832 8 1 0 0.105787 1.275616 0.775544 9 1 0 1.327567 -0.848753 -0.651412 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6071731 9.1847915 8.0759421 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3565309912 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003126 -0.002830 0.000953 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222841322 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429394 0.002052264 0.000104675 2 6 0.000208373 -0.000485350 -0.000961896 3 8 -0.001356033 -0.000743775 -0.000492142 4 1 0.000116019 0.000664419 0.000270360 5 1 -0.000125068 -0.000396522 0.001030934 6 1 0.000403218 -0.000676192 -0.000512815 7 1 -0.000355963 -0.000688943 0.000481484 8 1 -0.000513361 0.000110492 -0.000581893 9 1 0.000193421 0.000163608 0.000661293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052264 RMS 0.000737862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183225 RMS 0.000618751 Search for a local minimum. Step number 26 out of a maximum of 43 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 23 24 25 26 DE= -1.65D-04 DEPred=-1.08D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.2765D+00 6.8262D-01 Trust test= 1.52D+00 RLast= 2.28D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 -1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00306 0.00483 0.05425 0.05657 0.05849 Eigenvalues --- 0.06800 0.11702 0.13477 0.14751 0.16096 Eigenvalues --- 0.16808 0.20017 0.26247 0.32804 0.35282 Eigenvalues --- 0.36658 0.37277 0.37473 0.42602 0.50618 Eigenvalues --- 0.54487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-2.42099917D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78324 -0.59365 -1.41967 1.23009 Iteration 1 RMS(Cart)= 0.01988677 RMS(Int)= 0.00114565 Iteration 2 RMS(Cart)= 0.00107073 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89363 0.00054 -0.00007 0.00151 0.00144 2.89507 R2 2.73058 -0.00006 0.00002 -0.00157 -0.00155 2.72904 R3 2.05001 0.00010 0.00028 0.00001 0.00029 2.05030 R4 2.03911 -0.00035 -0.00107 0.00023 -0.00084 2.03827 R5 2.04925 -0.00053 -0.00104 -0.00017 -0.00121 2.04804 R6 2.05418 -0.00107 -0.00160 -0.00043 -0.00203 2.05216 R7 2.04677 -0.00067 -0.00063 -0.00051 -0.00113 2.04563 R8 1.82725 -0.00046 -0.00029 0.00017 -0.00012 1.82713 A1 1.93423 0.00218 0.01111 0.00314 0.01422 1.94845 A2 1.92807 -0.00051 0.00178 -0.00414 -0.00235 1.92572 A3 1.92339 0.00026 0.00090 0.00084 0.00173 1.92512 A4 1.93883 -0.00049 0.00046 -0.00093 -0.00052 1.93832 A5 1.84186 -0.00114 -0.00810 0.00202 -0.00613 1.83573 A6 1.89533 -0.00036 -0.00691 -0.00068 -0.00760 1.88772 A7 1.93469 0.00032 -0.00026 -0.00061 -0.00086 1.93383 A8 1.93065 0.00026 0.00285 0.00058 0.00342 1.93406 A9 1.90587 0.00068 0.00376 0.00105 0.00480 1.91067 A10 1.88923 -0.00023 -0.00160 0.00029 -0.00131 1.88792 A11 1.90939 -0.00067 -0.00435 -0.00120 -0.00554 1.90384 A12 1.89344 -0.00040 -0.00055 -0.00014 -0.00070 1.89274 A13 1.91880 0.00042 -0.00027 0.00081 0.00054 1.91934 D1 3.05987 -0.00024 0.00795 -0.00204 0.00590 3.06577 D2 -1.12750 -0.00015 0.00765 -0.00170 0.00594 -1.12155 D3 0.95507 -0.00006 0.01107 -0.00085 0.01022 0.96530 D4 -1.06675 0.00030 0.01754 -0.00395 0.01361 -1.05314 D5 1.02908 0.00039 0.01724 -0.00360 0.01365 1.04273 D6 3.11165 0.00049 0.02067 -0.00276 0.01793 3.12957 D7 1.02768 -0.00032 0.01070 -0.00691 0.00377 1.03145 D8 3.12350 -0.00022 0.01040 -0.00657 0.00381 3.12731 D9 -1.07711 -0.00013 0.01382 -0.00572 0.00809 -1.06902 D10 1.18069 -0.00037 -0.09717 -0.00008 -0.09726 1.08343 D11 -0.96968 -0.00091 -0.10776 0.00366 -0.10405 -1.07373 D12 -3.02057 0.00043 -0.09502 0.00378 -0.09127 -3.11183 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.068470 0.001800 NO RMS Displacement 0.019878 0.001200 NO Predicted change in Energy=-1.174687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159092 1.033245 -0.060623 2 6 0 0.369401 1.125851 -0.014054 3 8 0 -1.770975 2.340879 -0.095869 4 1 0 0.811638 0.141755 0.088691 5 1 0 0.756450 1.577889 -0.922433 6 1 0 0.668390 1.737802 0.827335 7 1 0 -1.474802 0.432176 -0.906912 8 1 0 -1.533543 0.570361 0.838777 9 1 0 -1.500594 2.810505 -0.896614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532005 0.000000 3 O 1.444143 2.462559 0.000000 4 H 2.168139 1.083778 3.397072 0.000000 5 H 2.169943 1.085954 2.766448 1.757241 0.000000 6 H 2.150480 1.082503 2.677034 1.764506 1.759265 7 H 1.084971 2.163208 2.094912 2.510653 2.508263 8 H 1.078608 2.158028 2.016103 2.499241 3.059581 9 H 1.993529 2.667181 0.966874 3.665988 2.571819 6 7 8 9 6 H 0.000000 7 H 3.050500 0.000000 8 H 2.492300 1.752134 0.000000 9 H 2.971058 2.378490 2.833886 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073213 0.572501 -0.047784 2 6 0 -1.217538 -0.249907 0.020365 3 8 0 1.243430 -0.259215 0.108395 4 1 0 -2.087496 0.395043 -0.021901 5 1 0 -1.273778 -0.949148 -0.808608 6 1 0 -1.238620 -0.812442 0.944985 7 1 0 0.114485 1.133202 -0.975724 8 1 0 0.113820 1.273730 0.770766 9 1 0 1.290099 -0.902228 -0.612162 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8707704 9.1310801 8.0306069 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3114265731 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.64D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004268 -0.001030 0.001363 Ang= 0.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222916963 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026259 0.000343167 -0.000022467 2 6 -0.000291437 0.000132486 -0.000002390 3 8 0.000457383 -0.000162079 -0.000351793 4 1 -0.000099304 0.000057625 0.000067519 5 1 -0.000122715 -0.000096292 0.000177050 6 1 0.000206265 -0.000029552 -0.000060359 7 1 0.000007525 -0.000122531 -0.000104789 8 1 0.000064001 -0.000177507 0.000066582 9 1 -0.000247977 0.000054684 0.000230648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457383 RMS 0.000181039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444800 RMS 0.000145798 Search for a local minimum. Step number 27 out of a maximum of 43 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 23 24 25 26 27 DE= -7.56D-05 DEPred=-1.17D-05 R= 6.44D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.2765D+00 5.1931D-01 Trust test= 6.44D+00 RLast= 1.73D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 0 ITU= -1 1 0 1 1 1 0 Eigenvalues --- 0.00360 0.00409 0.05442 0.05534 0.05863 Eigenvalues --- 0.06215 0.11783 0.13507 0.14164 0.15991 Eigenvalues --- 0.16800 0.20099 0.25146 0.31127 0.33492 Eigenvalues --- 0.36688 0.37216 0.37300 0.39428 0.48226 Eigenvalues --- 0.54089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.54559656D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84157 0.26856 -0.08342 -0.16583 0.13912 Iteration 1 RMS(Cart)= 0.00249595 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89507 -0.00030 -0.00023 -0.00098 -0.00121 2.89386 R2 2.72904 -0.00018 0.00031 -0.00089 -0.00058 2.72845 R3 2.05030 0.00015 -0.00001 0.00018 0.00017 2.05047 R4 2.03827 0.00011 0.00001 0.00004 0.00004 2.03831 R5 2.04804 -0.00009 0.00008 -0.00031 -0.00022 2.04782 R6 2.05216 -0.00023 0.00016 -0.00065 -0.00050 2.05166 R7 2.04563 -0.00001 0.00013 -0.00021 -0.00008 2.04555 R8 1.82713 -0.00023 -0.00002 -0.00035 -0.00037 1.82676 A1 1.94845 -0.00003 -0.00096 0.00087 -0.00009 1.94835 A2 1.92572 -0.00001 0.00066 -0.00077 -0.00011 1.92561 A3 1.92512 -0.00012 -0.00015 -0.00055 -0.00070 1.92442 A4 1.93832 0.00006 0.00010 0.00058 0.00068 1.93899 A5 1.83573 0.00011 0.00001 0.00056 0.00057 1.83630 A6 1.88772 0.00000 0.00035 -0.00069 -0.00035 1.88738 A7 1.93383 -0.00014 0.00010 -0.00090 -0.00080 1.93303 A8 1.93406 -0.00009 -0.00012 -0.00015 -0.00027 1.93380 A9 1.91067 0.00034 -0.00045 0.00213 0.00168 1.91235 A10 1.88792 0.00008 -0.00001 0.00018 0.00017 1.88810 A11 1.90384 -0.00010 0.00042 -0.00103 -0.00061 1.90323 A12 1.89274 -0.00009 0.00007 -0.00027 -0.00019 1.89254 A13 1.91934 0.00044 -0.00022 0.00183 0.00161 1.92096 D1 3.06577 0.00000 -0.00159 -0.00304 -0.00463 3.06114 D2 -1.12155 -0.00005 -0.00161 -0.00350 -0.00511 -1.12667 D3 0.96530 0.00000 -0.00188 -0.00257 -0.00445 0.96084 D4 -1.05314 0.00004 -0.00168 -0.00222 -0.00390 -1.05704 D5 1.04273 -0.00001 -0.00170 -0.00268 -0.00438 1.03834 D6 3.12957 0.00004 -0.00198 -0.00175 -0.00372 3.12585 D7 1.03145 -0.00004 -0.00092 -0.00392 -0.00484 1.02661 D8 3.12731 -0.00009 -0.00094 -0.00438 -0.00532 3.12199 D9 -1.06902 -0.00005 -0.00122 -0.00344 -0.00466 -1.07368 D10 1.08343 0.00007 0.00249 0.00309 0.00558 1.08901 D11 -1.07373 0.00007 0.00225 0.00302 0.00528 -1.06845 D12 -3.11183 -0.00003 0.00180 0.00324 0.00503 -3.10680 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.006320 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-2.231263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158559 1.033612 -0.061266 2 6 0 0.369287 1.125845 -0.013732 3 8 0 -1.769962 2.341187 -0.094300 4 1 0 0.810305 0.141647 0.092009 5 1 0 0.756874 1.574794 -0.923099 6 1 0 0.669520 1.739545 0.825882 7 1 0 -1.473811 0.433550 -0.908556 8 1 0 -1.532843 0.568783 0.837225 9 1 0 -1.503938 2.811499 -0.895865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531366 0.000000 3 O 1.443834 2.461694 0.000000 4 H 2.166914 1.083662 3.395653 0.000000 5 H 2.168990 1.085692 2.767520 1.757045 0.000000 6 H 2.151103 1.082460 2.675777 1.763992 1.758894 7 H 1.085061 2.162636 2.095184 2.510681 2.505714 8 H 1.078629 2.156976 2.016278 2.495623 3.058366 9 H 1.994172 2.669937 0.966679 3.668749 2.577102 6 7 8 9 6 H 0.000000 7 H 3.050863 0.000000 8 H 2.494237 1.752005 0.000000 9 H 2.972779 2.378173 2.834468 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072954 0.572225 -0.047612 2 6 0 -1.217085 -0.250141 0.020160 3 8 0 1.242998 -0.259167 0.108723 4 1 0 -2.086539 0.395573 -0.017603 5 1 0 -1.275157 -0.945466 -0.811632 6 1 0 -1.237749 -0.816897 0.942157 7 1 0 0.113852 1.133591 -0.975272 8 1 0 0.112460 1.273297 0.771154 9 1 0 1.293931 -0.899267 -0.613873 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8840198 9.1346614 8.0345907 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3263298218 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.64D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000810 0.000032 -0.000144 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222919265 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041235 0.000278766 0.000096689 2 6 0.000010327 0.000001172 -0.000076868 3 8 0.000121428 -0.000102707 -0.000134974 4 1 0.000017362 -0.000028690 0.000011441 5 1 0.000006854 -0.000016070 0.000039102 6 1 0.000023556 0.000002394 0.000003032 7 1 0.000001104 -0.000060563 -0.000081858 8 1 -0.000050353 -0.000088555 0.000070788 9 1 -0.000089043 0.000014253 0.000072648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278766 RMS 0.000081902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147108 RMS 0.000050281 Search for a local minimum. Step number 28 out of a maximum of 43 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 23 24 25 26 27 28 DE= -2.30D-06 DEPred=-2.23D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.2765D+00 5.0532D-02 Trust test= 1.03D+00 RLast= 1.68D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 1 ITU= 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00294 0.00354 0.05308 0.05520 0.05848 Eigenvalues --- 0.06155 0.11704 0.13513 0.13912 0.16408 Eigenvalues --- 0.17332 0.17866 0.25583 0.32133 0.34438 Eigenvalues --- 0.36800 0.37134 0.37734 0.37900 0.47862 Eigenvalues --- 0.53107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.88086158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22215 -0.21555 -0.03745 0.04082 -0.00997 Iteration 1 RMS(Cart)= 0.00129607 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 0.00005 -0.00034 0.00040 0.00006 2.89392 R2 2.72845 -0.00009 -0.00016 -0.00033 -0.00049 2.72796 R3 2.05047 0.00010 0.00001 0.00029 0.00030 2.05077 R4 2.03831 0.00011 -0.00001 0.00032 0.00031 2.03863 R5 2.04782 0.00003 -0.00004 0.00013 0.00009 2.04791 R6 2.05166 -0.00004 -0.00013 0.00002 -0.00010 2.05156 R7 2.04555 0.00001 -0.00004 0.00006 0.00002 2.04557 R8 1.82676 -0.00008 -0.00010 -0.00004 -0.00014 1.82662 A1 1.94835 0.00009 -0.00003 0.00049 0.00047 1.94882 A2 1.92561 -0.00006 -0.00012 -0.00055 -0.00067 1.92494 A3 1.92442 -0.00001 -0.00016 0.00025 0.00010 1.92452 A4 1.93899 -0.00002 0.00012 0.00002 0.00014 1.93913 A5 1.83630 -0.00001 0.00021 0.00012 0.00033 1.83663 A6 1.88738 0.00000 -0.00002 -0.00032 -0.00034 1.88703 A7 1.93303 0.00000 -0.00013 -0.00009 -0.00022 1.93280 A8 1.93380 0.00003 -0.00013 0.00026 0.00013 1.93393 A9 1.91235 0.00002 0.00044 -0.00030 0.00014 1.91249 A10 1.88810 -0.00001 0.00006 0.00006 0.00012 1.88822 A11 1.90323 -0.00002 -0.00019 0.00010 -0.00009 1.90314 A12 1.89254 -0.00002 -0.00006 -0.00002 -0.00009 1.89245 A13 1.92096 0.00015 0.00049 0.00033 0.00082 1.92177 D1 3.06114 0.00001 0.00039 -0.00090 -0.00050 3.06063 D2 -1.12667 0.00001 0.00030 -0.00071 -0.00041 -1.12708 D3 0.96084 0.00002 0.00042 -0.00076 -0.00034 0.96050 D4 -1.05704 0.00001 0.00044 -0.00091 -0.00047 -1.05751 D5 1.03834 0.00001 0.00035 -0.00072 -0.00038 1.03797 D6 3.12585 0.00001 0.00047 -0.00078 -0.00031 3.12554 D7 1.02661 -0.00003 0.00024 -0.00150 -0.00126 1.02535 D8 3.12199 -0.00003 0.00015 -0.00131 -0.00116 3.12083 D9 -1.07368 -0.00002 0.00027 -0.00137 -0.00110 -1.07478 D10 1.08901 0.00000 0.00287 0.00151 0.00438 1.09339 D11 -1.06845 0.00002 0.00295 0.00185 0.00480 -1.06365 D12 -3.10680 0.00003 0.00279 0.00215 0.00495 -3.10185 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005697 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-3.149070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158258 1.034277 -0.061144 2 6 0 0.369670 1.125644 -0.013560 3 8 0 -1.769435 2.341679 -0.093767 4 1 0 0.809915 0.141070 0.092377 5 1 0 0.757662 1.574264 -0.922852 6 1 0 0.670375 1.739169 0.826025 7 1 0 -1.473187 0.434453 -0.908924 8 1 0 -1.532917 0.568616 0.836959 9 1 0 -1.506953 2.811291 -0.896818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531397 0.000000 3 O 1.443573 2.461898 0.000000 4 H 2.166817 1.083709 3.395641 0.000000 5 H 2.169073 1.085638 2.768127 1.757118 0.000000 6 H 2.151242 1.082469 2.676137 1.763981 1.758802 7 H 1.085219 2.162300 2.095174 2.510226 2.505204 8 H 1.078794 2.157197 2.016419 2.495207 3.058596 9 H 1.994422 2.672689 0.966604 3.671031 2.580580 6 7 8 9 6 H 0.000000 7 H 3.050769 0.000000 8 H 2.494957 1.752048 0.000000 9 H 2.976305 2.377109 2.834828 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073007 0.571846 -0.047530 2 6 0 -1.217321 -0.250140 0.020068 3 8 0 1.242954 -0.259191 0.109009 4 1 0 -2.086460 0.396092 -0.017422 5 1 0 -1.275765 -0.945245 -0.811811 6 1 0 -1.238308 -0.817141 0.941919 7 1 0 0.113602 1.132952 -0.975545 8 1 0 0.112313 1.273640 0.770845 9 1 0 1.296869 -0.897008 -0.615287 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8998765 9.1316922 8.0337669 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3252939291 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.64D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000053 -0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1141147. 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(RHF) = -153.222919586 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020331 0.000013200 -0.000007098 2 6 0.000009827 0.000010995 0.000005020 3 8 0.000008909 -0.000011301 -0.000024104 4 1 0.000011117 -0.000000051 -0.000003884 5 1 0.000005671 -0.000008320 0.000008160 6 1 0.000012904 0.000000842 0.000005453 7 1 -0.000020442 -0.000006815 -0.000008088 8 1 0.000001266 0.000009778 -0.000000534 9 1 -0.000008920 -0.000008330 0.000025076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025076 RMS 0.000011511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040094 RMS 0.000012006 Search for a local minimum. Step number 29 out of a maximum of 43 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 23 24 25 26 27 28 29 DE= -3.21D-07 DEPred=-3.15D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.60D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 0 0 0 0 0 1 1 ITU= 1 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00295 0.00362 0.05274 0.05554 0.05921 Eigenvalues --- 0.06176 0.11745 0.13541 0.13995 0.15929 Eigenvalues --- 0.17199 0.17640 0.25429 0.31680 0.34008 Eigenvalues --- 0.36671 0.37086 0.37656 0.38118 0.47937 Eigenvalues --- 0.52279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97848 0.03804 -0.01012 -0.00958 0.00319 Iteration 1 RMS(Cart)= 0.00012696 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89392 0.00004 -0.00002 0.00013 0.00011 2.89403 R2 2.72796 -0.00002 -0.00002 -0.00005 -0.00007 2.72789 R3 2.05077 0.00002 0.00000 0.00005 0.00005 2.05082 R4 2.03863 -0.00001 -0.00001 0.00001 0.00000 2.03862 R5 2.04791 0.00000 -0.00001 0.00003 0.00001 2.04792 R6 2.05156 -0.00001 -0.00002 0.00000 -0.00002 2.05154 R7 2.04557 0.00001 -0.00001 0.00004 0.00003 2.04560 R8 1.82662 -0.00003 0.00000 -0.00004 -0.00004 1.82657 A1 1.94882 0.00001 0.00007 -0.00001 0.00006 1.94888 A2 1.92494 0.00002 -0.00001 0.00012 0.00011 1.92505 A3 1.92452 -0.00001 -0.00001 -0.00009 -0.00009 1.92443 A4 1.93913 -0.00001 0.00001 -0.00002 -0.00001 1.93912 A5 1.83663 -0.00001 -0.00003 -0.00004 -0.00007 1.83656 A6 1.88703 0.00000 -0.00004 0.00003 -0.00001 1.88703 A7 1.93280 0.00001 -0.00001 0.00001 0.00000 1.93280 A8 1.93393 0.00001 0.00000 0.00002 0.00002 1.93395 A9 1.91249 0.00001 0.00007 0.00004 0.00011 1.91260 A10 1.88822 -0.00001 0.00000 -0.00008 -0.00009 1.88814 A11 1.90314 -0.00001 -0.00005 0.00001 -0.00004 1.90311 A12 1.89245 -0.00001 -0.00001 0.00000 -0.00001 1.89244 A13 1.92177 0.00001 0.00003 0.00006 0.00008 1.92186 D1 3.06063 0.00000 0.00016 0.00004 0.00020 3.06084 D2 -1.12708 -0.00001 0.00015 -0.00005 0.00011 -1.12697 D3 0.96050 0.00000 0.00019 -0.00001 0.00018 0.96068 D4 -1.05751 0.00000 0.00021 0.00009 0.00031 -1.05720 D5 1.03797 0.00000 0.00020 0.00001 0.00021 1.03818 D6 3.12554 0.00000 0.00024 0.00005 0.00028 3.12583 D7 1.02535 0.00001 0.00016 0.00015 0.00031 1.02566 D8 3.12083 0.00000 0.00015 0.00007 0.00021 3.12104 D9 -1.07478 0.00000 0.00018 0.00010 0.00029 -1.07450 D10 1.09339 0.00001 -0.00036 0.00009 -0.00027 1.09312 D11 -1.06365 -0.00001 -0.00040 -0.00004 -0.00044 -1.06409 D12 -3.10185 0.00000 -0.00034 -0.00004 -0.00039 -3.10224 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.081032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4436 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0788 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0837 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0825 -DE/DX = 0.0 ! ! R8 R(3,9) 0.9666 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6593 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2912 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.2668 -DE/DX = 0.0 ! ! A4 A(3,1,7) 111.1042 -DE/DX = 0.0 ! ! A5 A(3,1,8) 105.2309 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.1191 -DE/DX = 0.0 ! ! A7 A(1,2,4) 110.7415 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.8061 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.5775 -DE/DX = 0.0 ! ! A10 A(4,2,5) 108.1871 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.0421 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.4296 -DE/DX = 0.0 ! ! A13 A(1,3,9) 110.1095 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 175.3614 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -64.5767 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 55.0327 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -60.5908 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 59.4711 -DE/DX = 0.0 ! ! D6 D(7,1,2,6) 179.0805 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) 58.7484 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) 178.8103 -DE/DX = 0.0 ! ! D9 D(8,1,2,6) -61.5804 -DE/DX = 0.0 ! ! D10 D(2,1,3,9) 62.6465 -DE/DX = 0.0 ! ! D11 D(7,1,3,9) -60.9428 -DE/DX = 0.0 ! ! D12 D(8,1,3,9) -177.7232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158258 1.034277 -0.061144 2 6 0 0.369670 1.125644 -0.013560 3 8 0 -1.769435 2.341679 -0.093767 4 1 0 0.809915 0.141070 0.092377 5 1 0 0.757662 1.574264 -0.922852 6 1 0 0.670375 1.739169 0.826025 7 1 0 -1.473187 0.434453 -0.908924 8 1 0 -1.532917 0.568616 0.836959 9 1 0 -1.506953 2.811291 -0.896818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531397 0.000000 3 O 1.443573 2.461898 0.000000 4 H 2.166817 1.083709 3.395641 0.000000 5 H 2.169073 1.085638 2.768127 1.757118 0.000000 6 H 2.151242 1.082469 2.676137 1.763981 1.758802 7 H 1.085219 2.162300 2.095174 2.510226 2.505204 8 H 1.078794 2.157197 2.016419 2.495207 3.058596 9 H 1.994422 2.672689 0.966604 3.671031 2.580580 6 7 8 9 6 H 0.000000 7 H 3.050769 0.000000 8 H 2.494957 1.752048 0.000000 9 H 2.976305 2.377109 2.834828 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073007 0.571846 -0.047530 2 6 0 -1.217321 -0.250140 0.020068 3 8 0 1.242954 -0.259191 0.109009 4 1 0 -2.086460 0.396092 -0.017422 5 1 0 -1.275765 -0.945245 -0.811811 6 1 0 -1.238308 -0.817141 0.941919 7 1 0 0.113602 1.132952 -0.975545 8 1 0 0.112313 1.273640 0.770845 9 1 0 1.296869 -0.897008 -0.615287 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8998765 9.1316922 8.0337669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.43366 -11.21746 -11.15908 -1.33591 -1.01543 Alpha occ. eigenvalues -- -0.84860 -0.67375 -0.61657 -0.59638 -0.53857 Alpha occ. eigenvalues -- -0.51847 -0.46662 -0.42699 Alpha virt. eigenvalues -- 0.26077 0.30657 0.32283 0.33772 0.34847 Alpha virt. eigenvalues -- 0.37106 0.43283 0.45074 0.90985 0.96182 Alpha virt. eigenvalues -- 0.98282 1.02507 1.06269 1.11279 1.25767 Alpha virt. eigenvalues -- 1.30254 1.35540 1.36408 1.38575 1.42650 Alpha virt. eigenvalues -- 1.88405 1.94078 2.00610 2.16036 2.30686 Alpha virt. eigenvalues -- 3.37216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062253 0.215760 0.239119 -0.034420 -0.043024 -0.042838 2 C 0.215760 5.484679 -0.047400 0.347935 0.373330 0.371752 3 O 0.239119 -0.047400 8.277505 0.001712 -0.000070 0.001955 4 H -0.034420 0.347935 0.001712 0.528047 -0.024898 -0.021687 5 H -0.043024 0.373330 -0.000070 -0.024898 0.525601 -0.027009 6 H -0.042838 0.371752 0.001955 -0.021687 -0.027009 0.493071 7 H 0.361894 -0.060849 -0.033372 0.001848 -0.003331 0.003791 8 H 0.382192 -0.049953 -0.029726 0.000109 0.003156 -0.003206 9 H -0.051994 -0.001735 0.266509 0.000003 0.002731 -0.000361 7 8 9 1 C 0.361894 0.382192 -0.051994 2 C -0.060849 -0.049953 -0.001735 3 O -0.033372 -0.029726 0.266509 4 H 0.001848 0.000109 0.000003 5 H -0.003331 0.003156 0.002731 6 H 0.003791 -0.003206 -0.000361 7 H 0.585110 -0.036024 -0.003286 8 H -0.036024 0.502881 0.004908 9 H -0.003286 0.004908 0.413818 Mulliken charges: 1 1 C -0.088941 2 C -0.633518 3 O -0.676232 4 H 0.201352 5 H 0.193514 6 H 0.224534 7 H 0.184220 8 H 0.225663 9 H 0.369408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320942 2 C -0.014119 3 O -0.306823 Electronic spatial extent (au): = 196.0117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4658 Y= -0.1073 Z= -1.4447 Tot= 2.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6377 YY= -18.2991 ZZ= -19.0987 XY= -1.0747 XZ= -2.2325 YZ= 1.4726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6259 YY= 1.7127 ZZ= 0.9131 XY= -1.0747 XZ= -2.2325 YZ= 1.4726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3612 YYY= -2.1855 ZZZ= -0.3278 XYY= 3.6008 XXY= -1.4581 XXZ= -2.8773 XZZ= 2.7843 YZZ= -1.1034 YYZ= -0.8031 XYZ= 1.8447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.2697 YYYY= -53.1569 ZZZZ= -31.2863 XXXY= -7.1604 XXXZ= -4.1253 YYYX= -4.3940 YYYZ= 2.2337 ZZZX= -1.4472 ZZZY= 1.0432 XXYY= -32.3999 XXZZ= -30.7379 YYZZ= -12.3175 XXYZ= 2.3513 YYXZ= -1.3822 ZZXY= -0.6926 N-N= 8.132529392913D+01 E-N=-5.222733304816D+02 KE= 1.528719116618D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C2H6O1\FREDZIEGLER\22-Apr-2019\0\\ # opt hf/3-21g geom=connectivity\\ethanolD3\\0,1\C,-1.1582581186,1.034 2769426,-0.0611435708\C,0.3696698619,1.1256441628,-0.0135600983\O,-1.7 694347723,2.3416791968,-0.0937673396\H,0.8099153458,0.1410701851,0.092 3774428\H,0.7576618454,1.5742637789,-0.9228519374\H,0.6703750722,1.739 1690757,0.8260251305\H,-1.4731868429,0.4344529409,-0.908923634\H,-1.53 2916649,0.5686158716,0.8369590144\H,-1.5069533525,2.8112907956,-0.8968 182875\\Version=EM64M-G09RevD.01\State=1-A\HF=-153.2229196\RMSD=4.743e -09\RMSF=1.151e-05\Dipole=0.5205932,-0.327109,-0.5285644\Quadrupole=-1 .8507042,0.6552488,1.1954554,1.0807031,0.7711243,-1.7704674\PG=C01 [X( C2H6O1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 10:23:06 2019.