Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS14272/mol17/ethanolD2.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS14272/mol17/ethanolD2.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-80705.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 80706. 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 9-Apr-2019 ****************************************** %chk=ethanolD2.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; --------- ethanolD2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.43854 0.69044 0. C -1.54021 1.98027 0. O -0.62737 1.10144 -0.66278 H(Iso=2) -4.40919 -0.25275 0.5044 H(Iso=2) -5.11961 1.34361 0.5044 H(Iso=2) -4.7644 0.54543 -1.00881 H -1.56757 2.91897 -0.51284 H -1.21833 2.13421 1.00876 H 0.2736 1.36607 -0.4632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1724 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.43 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,8) 1.07 estimate D2E/DX2 ! ! R8 R(3,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 59.4454 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 179.4454 estimate D2E/DX2 ! ! D3 D(4,1,2,8) -60.5546 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 179.4454 estimate D2E/DX2 ! ! D5 D(5,1,2,7) -60.5546 estimate D2E/DX2 ! ! D6 D(5,1,2,8) 59.4454 estimate D2E/DX2 ! ! D7 D(6,1,2,3) -60.5546 estimate D2E/DX2 ! ! D8 D(6,1,2,7) 59.4454 estimate D2E/DX2 ! ! D9 D(6,1,2,8) 179.4454 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -164.95 estimate D2E/DX2 ! ! D11 D(7,2,3,9) 75.05 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -44.95 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 -4.438543 0.690440 0.000000 2 6 0 -1.540212 1.980273 0.000000 3 8 0 -0.627371 1.101439 -0.662776 4 1 0 -4.409188 -0.252755 0.504403 5 1 0 -5.119610 1.343606 0.504403 6 1 0 -4.764399 0.545426 -1.008806 7 1 0 -1.567566 2.918970 -0.512835 8 1 0 -1.218327 2.134208 1.008758 9 1 0 0.273596 1.366071 -0.463203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.172379 0.000000 3 O 3.890145 1.430000 0.000000 4 H 1.070000 3.670402 4.183095 0.000000 5 H 1.070000 3.670402 4.647705 1.747303 0.000000 6 H 1.070000 3.670402 4.188542 1.747303 1.747303 7 H 3.670402 1.070000 2.051796 4.378290 4.016660 8 H 3.670402 1.070000 2.051796 4.016660 4.012410 9 H 4.782811 1.970203 0.960000 5.048298 5.479364 6 7 8 9 6 H 0.000000 7 H 4.012410 0.000000 8 H 4.378290 1.747303 0.000000 9 H 5.133471 2.409115 2.232159 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 2.298991 -0.108255 -0.005989 2 6 0 -0.786708 0.628154 0.006385 3 8 0 -1.563210 -0.572465 0.027783 4 1 0 2.520689 -0.701290 -0.868578 5 1 0 2.879929 0.789936 -0.031762 6 1 0 2.537119 -0.661793 0.878201 7 1 0 -1.010328 1.213052 0.874019 8 1 0 -1.022834 1.190003 -0.873087 9 1 0 -2.472593 -0.369579 -0.203430 --------------------------------------------------------------------- Rotational constants (GHZ): 24.2307510 3.0646623 2.8644305 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 65.9460545543 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= 3.57D-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=1139973. 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) = -152.975877128 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0042 ********************************************************************** 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 -- -20.44857 -11.26055 -11.20398 -1.35145 -0.92472 Alpha occ. eigenvalues -- -0.89306 -0.67148 -0.62652 -0.56394 -0.56338 Alpha occ. eigenvalues -- -0.52286 -0.44663 -0.26393 Alpha virt. eigenvalues -- 0.02087 0.26324 0.30453 0.33050 0.35804 Alpha virt. eigenvalues -- 0.35935 0.36654 0.44011 0.88509 0.89529 Alpha virt. eigenvalues -- 0.93874 0.98538 1.00139 1.10967 1.20351 Alpha virt. eigenvalues -- 1.29174 1.32186 1.34258 1.35143 1.35260 Alpha virt. eigenvalues -- 1.72780 1.82286 1.87484 1.95432 2.11976 Alpha virt. eigenvalues -- 3.30404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.407685 0.110637 -0.001227 0.363227 0.359705 0.363624 2 C 0.110637 5.139842 0.220604 -0.000706 -0.000885 -0.000689 3 O -0.001227 0.220604 8.277024 0.000007 0.000002 0.000005 4 H 0.363227 -0.000706 0.000007 0.499086 -0.036112 -0.035055 5 H 0.359705 -0.000885 0.000002 -0.036112 0.511168 -0.036020 6 H 0.363624 -0.000689 0.000005 -0.035055 -0.036020 0.497463 7 H -0.001962 0.344110 -0.040708 0.000009 0.000018 0.000004 8 H -0.001333 0.346249 -0.038045 0.000000 0.000010 0.000008 9 H 0.000170 -0.052539 0.260902 -0.000001 0.000000 -0.000001 7 8 9 1 C -0.001962 -0.001333 0.000170 2 C 0.344110 0.346249 -0.052539 3 O -0.040708 -0.038045 0.260902 4 H 0.000009 0.000000 -0.000001 5 H 0.000018 0.000010 0.000000 6 H 0.000004 0.000008 -0.000001 7 H 0.559100 -0.056570 0.000555 8 H -0.056570 0.569527 -0.003355 9 H 0.000555 -0.003355 0.409825 Mulliken charges: 1 1 C -0.600527 2 C -0.106624 3 O -0.678565 4 H 0.209545 5 H 0.202114 6 H 0.210661 7 H 0.195443 8 H 0.183510 9 H 0.384443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021793 2 C 0.272329 3 O -0.294122 Electronic spatial extent (au): = 383.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5462 Y= 1.8045 Z= -0.5040 Tot= 1.9516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8072 YY= -20.7353 ZZ= -19.9834 XY= -3.2771 XZ= 1.2439 YZ= 0.2597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0348 YY= -3.8933 ZZ= -3.1414 XY= -3.2771 XZ= 1.2439 YZ= 0.2597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5578 YYY= -0.5747 ZZZ= -0.1139 XYY= -1.3889 XXY= -0.1269 XXZ= -3.0215 XZZ= -2.6463 YZZ= -0.7949 YYZ= -0.1209 XYZ= -0.5882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.2409 YYYY= -60.2322 ZZZZ= -30.0562 XXXY= 6.4640 XXXZ= 7.5877 YYYX= 1.4323 YYYZ= 0.2347 ZZZX= 0.6705 ZZZY= 0.1313 XXYY= -74.8092 XXZZ= -68.8457 YYZZ= -13.9723 XXYZ= 1.1586 YYXZ= 0.2094 ZZXY= -1.9973 N-N= 6.594605455426D+01 E-N=-4.907042973023D+02 KE= 1.523425891416D+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 0.009974365 0.004809482 0.000267395 2 6 0.004574425 -0.019816088 -0.009917539 3 8 -0.030131103 -0.002775556 -0.001127292 4 1 0.019161145 -0.003485431 0.006096417 5 1 0.009614936 0.016636287 0.006505790 6 1 0.014862091 0.006397679 -0.012507367 7 1 -0.023384707 0.004190750 -0.007788792 8 1 -0.016973541 -0.005918227 0.015280706 9 1 0.012302388 -0.000038897 0.003190681 ------------------------------------------------------------------- Cartesian Forces: Max 0.030131103 RMS 0.012384259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058884712 RMS 0.015981056 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 0.01465 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=-6.58302513D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.07912506 RMS(Int)= 0.01356185 Iteration 2 RMS(Cart)= 0.02055199 RMS(Int)= 0.00049646 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00049644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.99493 -0.05888 0.00000 -0.27771 -0.27771 5.71722 R2 2.02201 0.00647 0.00000 0.00561 0.00561 2.02761 R3 2.02201 0.00710 0.00000 0.00615 0.00615 2.02816 R4 2.02201 0.00640 0.00000 0.00554 0.00554 2.02755 R5 2.70231 -0.01061 0.00000 -0.00846 -0.00846 2.69385 R6 2.02201 0.00801 0.00000 0.00694 0.00694 2.02894 R7 2.02201 0.00845 0.00000 0.00732 0.00732 2.02933 R8 1.81414 0.01220 0.00000 0.00746 0.00746 1.82160 A1 1.91063 -0.01966 0.00000 -0.03310 -0.03369 1.87695 A2 1.91063 -0.01896 0.00000 -0.03175 -0.03231 1.87832 A3 1.91063 -0.01979 0.00000 -0.03333 -0.03392 1.87671 A4 1.91063 0.01944 0.00000 0.03283 0.03222 1.94285 A5 1.91063 0.01950 0.00000 0.03251 0.03185 1.94249 A6 1.91063 0.01947 0.00000 0.03284 0.03222 1.94285 A7 1.91063 -0.01630 0.00000 -0.02402 -0.02404 1.88659 A8 1.91063 -0.01542 0.00000 -0.03589 -0.03596 1.87467 A9 1.91063 -0.01483 0.00000 -0.03440 -0.03446 1.87618 A10 1.91063 0.01720 0.00000 0.03282 0.03199 1.94262 A11 1.91063 0.01743 0.00000 0.03384 0.03305 1.94369 A12 1.91063 0.01191 0.00000 0.02765 0.02613 1.93677 A13 1.91063 0.00449 0.00000 0.00754 0.00754 1.91818 D1 1.03752 0.00007 0.00000 0.00027 0.00027 1.03778 D2 3.13191 0.00171 0.00000 0.00378 0.00377 3.13568 D3 -1.05688 -0.00222 0.00000 -0.00540 -0.00535 -1.06222 D4 3.13191 0.00023 0.00000 0.00076 0.00075 3.13266 D5 -1.05688 0.00187 0.00000 0.00427 0.00425 -1.05263 D6 1.03752 -0.00206 0.00000 -0.00490 -0.00487 1.03265 D7 -1.05688 0.00034 0.00000 0.00113 0.00110 -1.05578 D8 1.03752 0.00199 0.00000 0.00464 0.00460 1.04212 D9 3.13191 -0.00194 0.00000 -0.00454 -0.00451 3.12740 D10 -2.87892 0.00118 0.00000 0.00625 0.00625 -2.87268 D11 1.30987 0.01951 0.00000 0.04481 0.04589 1.35576 D12 -0.78453 -0.01629 0.00000 -0.02988 -0.03095 -0.81547 Item Value Threshold Converged? Maximum Force 0.058885 0.000450 NO RMS Force 0.015981 0.000300 NO Maximum Displacement 0.226714 0.001800 NO RMS Displacement 0.099046 0.001200 NO Predicted change in Energy=-2.331162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.358104 0.717864 -0.003036 2 6 0 -1.600678 1.962754 0.003254 3 8 0 -0.710465 1.070256 -0.662388 4 1 0 -4.289216 -0.223214 0.507732 5 1 0 -5.019760 1.391315 0.507408 6 1 0 -4.650366 0.585102 -1.026825 7 1 0 -1.670738 2.901300 -0.513458 8 1 0 -1.314639 2.108655 1.027997 9 1 0 0.202347 1.313649 -0.470740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025424 0.000000 3 O 3.723466 1.425521 0.000000 4 H 1.072967 3.501598 3.981169 0.000000 5 H 1.073256 3.502975 4.476776 1.772117 0.000000 6 H 1.072933 3.501369 3.986352 1.771629 1.772090 7 H 3.499980 1.073671 2.072927 4.202600 3.812895 8 H 3.501430 1.073873 2.073813 3.815285 3.809661 9 H 4.622924 1.974059 0.963948 4.847009 5.313493 6 7 8 9 6 H 0.000000 7 H 3.808740 0.000000 8 H 4.203640 1.769513 0.000000 9 H 4.938506 2.455791 2.275850 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 2.194127 -0.119409 -0.006519 2 6 0 -0.735863 0.634372 0.006336 3 8 0 -1.502110 -0.567488 0.028872 4 1 0 2.370862 -0.715465 -0.881013 5 1 0 2.763435 0.790033 -0.032626 6 1 0 2.388598 -0.675713 0.890082 7 1 0 -0.911633 1.225590 0.885161 8 1 0 -0.926761 1.203407 -0.884148 9 1 0 -2.417204 -0.377729 -0.207330 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8747005 3.3564057 3.1166634 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 66.8689426787 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= 3.76D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000218 -0.000171 0.003482 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=1140125. 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) = -153.000413705 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0047 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 0.021739330 0.010647533 0.000592280 2 6 -0.011342540 -0.022078634 -0.007761782 3 8 -0.022882681 0.001469384 0.001050087 4 1 0.014533337 -0.000137335 0.003329009 5 1 0.008826000 0.010879669 0.003640723 6 1 0.012203772 0.005301146 -0.006881130 7 1 -0.017628618 0.000116989 -0.004896444 8 1 -0.013605228 -0.005367149 0.008785611 9 1 0.008156629 -0.000831603 0.002141646 ------------------------------------------------------------------- Cartesian Forces: Max 0.022882681 RMS 0.010789995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063210615 RMS 0.014381531 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= -2.45D-02 DEPred=-2.33D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1495D-01 Trust test= 1.05D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11083247 RMS(Int)= 0.06204037 Iteration 2 RMS(Cart)= 0.05333822 RMS(Int)= 0.02729046 Iteration 3 RMS(Cart)= 0.04019576 RMS(Int)= 0.00329092 Iteration 4 RMS(Cart)= 0.00003560 RMS(Int)= 0.00329086 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00329086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.71722 -0.06321 -0.55541 0.00000 -0.55541 5.16181 R2 2.02761 0.00264 0.01121 0.00000 0.01121 2.03883 R3 2.02816 0.00312 0.01231 0.00000 0.01231 2.04046 R4 2.02755 0.00259 0.01109 0.00000 0.01109 2.03864 R5 2.69385 -0.01109 -0.01693 0.00000 -0.01693 2.67692 R6 2.02894 0.00361 0.01387 0.00000 0.01387 2.04282 R7 2.02933 0.00403 0.01464 0.00000 0.01464 2.04396 R8 1.82160 0.00794 0.01492 0.00000 0.01492 1.83652 A1 1.87695 -0.01615 -0.06737 0.00000 -0.07116 1.80579 A2 1.87832 -0.01510 -0.06463 0.00000 -0.06831 1.81001 A3 1.87671 -0.01629 -0.06785 0.00000 -0.07165 1.80506 A4 1.94285 0.01464 0.06444 0.00000 0.05955 2.00240 A5 1.94249 0.01474 0.06371 0.00000 0.05849 2.00098 A6 1.94285 0.01466 0.06444 0.00000 0.05951 2.00237 A7 1.88659 -0.01055 -0.04808 0.00000 -0.04760 1.83899 A8 1.87467 -0.01219 -0.07193 0.00000 -0.07193 1.80274 A9 1.87618 -0.01181 -0.06891 0.00000 -0.06879 1.80739 A10 1.94262 0.01165 0.06398 0.00000 0.05792 2.00055 A11 1.94369 0.01195 0.06610 0.00000 0.06035 2.00403 A12 1.93677 0.00853 0.05227 0.00000 0.04245 1.97922 A13 1.91818 0.00370 0.01508 0.00000 0.01508 1.93326 D1 1.03778 0.00002 0.00053 0.00000 0.00055 1.03834 D2 3.13568 0.00119 0.00754 0.00000 0.00734 -3.14016 D3 -1.06222 -0.00169 -0.01069 0.00000 -0.01021 -1.07243 D4 3.13266 0.00019 0.00149 0.00000 0.00140 3.13406 D5 -1.05263 0.00137 0.00850 0.00000 0.00819 -1.04444 D6 1.03265 -0.00151 -0.00973 0.00000 -0.00936 1.02329 D7 -1.05578 0.00032 0.00220 0.00000 0.00203 -1.05375 D8 1.04212 0.00150 0.00920 0.00000 0.00882 1.05094 D9 3.12740 -0.00138 -0.00903 0.00000 -0.00874 3.11867 D10 -2.87268 0.00102 0.01249 0.00000 0.01249 -2.86018 D11 1.35576 0.01563 0.09177 0.00000 0.09779 1.45354 D12 -0.81547 -0.01297 -0.06189 0.00000 -0.06791 -0.88338 Item Value Threshold Converged? Maximum Force 0.063211 0.000450 NO RMS Force 0.014382 0.000300 NO Maximum Displacement 0.460468 0.001800 NO RMS Displacement 0.200329 0.001200 NO Predicted change in Energy=-4.646022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.198599 0.772384 -0.009006 2 6 0 -1.722851 1.926289 0.009341 3 8 0 -0.876335 1.009298 -0.660877 4 1 0 -4.045547 -0.158955 0.513688 5 1 0 -4.817693 1.486765 0.512799 6 1 0 -4.418269 0.667622 -1.059996 7 1 0 -1.879713 2.859373 -0.513475 8 1 0 -1.510563 2.054210 1.062179 9 1 0 0.057950 1.210691 -0.484709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731513 0.000000 3 O 3.393893 1.416564 0.000000 4 H 1.078901 3.161886 3.576077 0.000000 5 H 1.079767 3.166180 4.140024 1.817857 0.000000 6 H 1.078800 3.161171 3.580689 1.816214 1.817751 7 H 3.160261 1.081012 2.109804 3.854375 3.401326 8 H 3.164816 1.081619 2.112584 3.409558 3.400136 9 H 4.305417 1.981772 0.971844 4.439754 4.984289 6 7 8 9 6 H 0.000000 7 H 3.398047 0.000000 8 H 3.857591 1.807552 0.000000 9 H 4.545593 2.544311 2.358945 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 1.984675 -0.148323 -0.007801 2 6 0 -0.628643 0.646364 0.006472 3 8 0 -1.385007 -0.551119 0.031029 4 1 0 2.061236 -0.743899 -0.904157 5 1 0 2.534425 0.780636 -0.034394 6 1 0 2.082359 -0.704333 0.911503 7 1 0 -0.701796 1.243782 0.904430 8 1 0 -0.722834 1.224359 -0.902896 9 1 0 -2.309529 -0.379844 -0.214744 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3734545 4.0735665 3.7261563 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 69.0397592273 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= 3.97D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000270 -0.000444 0.009848 Ang= 1.13 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=1140476. 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) = -153.046772831 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.048843806 0.024773272 0.001609958 2 6 -0.047398145 -0.027428348 -0.002675760 3 8 -0.006410924 0.006829136 0.003493554 4 1 0.004665698 0.004838303 -0.001605604 5 1 0.005712415 -0.000151798 -0.001447797 6 1 0.005834388 0.002488658 0.002949246 7 1 -0.005403402 -0.005944925 -0.000120626 8 1 -0.005803177 -0.003760300 -0.002421440 9 1 -0.000040658 -0.001643998 0.000218469 ------------------------------------------------------------------- Cartesian Forces: Max 0.048843806 RMS 0.015348360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072471239 RMS 0.013227189 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.194 exceeds DXMaxT= 0.505 scaled by 0.845 Quartic linear search produced a step of 1.68998. Iteration 1 RMS(Cart)= 0.15950021 RMS(Int)= 0.12946674 Iteration 2 RMS(Cart)= 0.05466427 RMS(Int)= 0.09467350 Iteration 3 RMS(Cart)= 0.05139835 RMS(Int)= 0.06033004 Iteration 4 RMS(Cart)= 0.05159836 RMS(Int)= 0.02720361 Iteration 5 RMS(Cart)= 0.03589967 RMS(Int)= 0.01234044 Iteration 6 RMS(Cart)= 0.00004869 RMS(Int)= 0.01234042 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.01234042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16181 -0.07247 -0.93864 0.00000 -0.93864 4.22318 R2 2.03883 -0.00429 0.01895 0.00000 0.01895 2.05778 R3 2.04046 -0.00408 0.02080 0.00000 0.02080 2.06126 R4 2.03864 -0.00430 0.01874 0.00000 0.01874 2.05737 R5 2.67692 -0.00897 -0.02861 0.00000 -0.02861 2.64831 R6 2.04282 -0.00429 0.02345 0.00000 0.02345 2.06626 R7 2.04396 -0.00394 0.02474 0.00000 0.02474 2.06870 R8 1.83652 -0.00034 0.02522 0.00000 0.02522 1.86174 A1 1.80579 -0.00729 -0.12026 0.00000 -0.13025 1.67554 A2 1.81001 -0.00503 -0.11545 0.00000 -0.12529 1.68472 A3 1.80506 -0.00748 -0.12109 0.00000 -0.13111 1.67395 A4 2.00240 0.00486 0.10064 0.00000 0.07377 2.07617 A5 2.00098 0.00511 0.09885 0.00000 0.07087 2.07185 A6 2.00237 0.00489 0.10058 0.00000 0.07356 2.07592 A7 1.83899 0.00054 -0.08045 0.00000 -0.07647 1.76252 A8 1.80274 -0.00546 -0.12156 0.00000 -0.11896 1.68378 A9 1.80739 -0.00562 -0.11625 0.00000 -0.11324 1.69415 A10 2.00055 0.00208 0.09789 0.00000 0.07478 2.07532 A11 2.00403 0.00256 0.10199 0.00000 0.07977 2.08381 A12 1.97922 0.00349 0.07174 0.00000 0.03973 2.01895 A13 1.93326 0.00208 0.02549 0.00000 0.02549 1.95875 D1 1.03834 -0.00008 0.00093 0.00000 0.00106 1.03940 D2 -3.14016 0.00000 0.01241 0.00000 0.01122 -3.12895 D3 -1.07243 -0.00059 -0.01725 0.00000 -0.01504 -1.08747 D4 3.13406 0.00016 0.00236 0.00000 0.00206 3.13612 D5 -1.04444 0.00024 0.01384 0.00000 0.01221 -1.03223 D6 1.02329 -0.00035 -0.01582 0.00000 -0.01405 1.00924 D7 -1.05375 0.00036 0.00342 0.00000 0.00284 -1.05091 D8 1.05094 0.00043 0.01490 0.00000 0.01299 1.06393 D9 3.11867 -0.00016 -0.01476 0.00000 -0.01327 3.10540 D10 -2.86018 0.00066 0.02111 0.00000 0.02122 -2.83897 D11 1.45354 0.00588 0.16526 0.00000 0.17919 1.63273 D12 -0.88338 -0.00453 -0.11477 0.00000 -0.12880 -1.01218 Item Value Threshold Converged? Maximum Force 0.072471 0.000450 NO RMS Force 0.013227 0.000300 NO Maximum Displacement 0.791688 0.001800 NO RMS Displacement 0.342944 0.001200 NO Predicted change in Energy=-7.099151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.934602 0.863340 -0.018631 2 6 0 -1.934030 1.858704 0.017853 3 8 0 -1.152019 0.911233 -0.656502 4 1 0 -3.626604 -0.031083 0.520729 5 1 0 -4.472061 1.645473 0.519134 6 1 0 -4.017259 0.817523 -1.103236 7 1 0 -2.238111 2.766037 -0.511153 8 1 0 -1.848707 1.949769 1.105427 9 1 0 -0.188227 1.046683 -0.503677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234808 0.000000 3 O 2.855161 1.401427 0.000000 4 H 1.088929 2.586307 2.897827 0.000000 5 H 1.090772 2.595833 3.597764 1.877669 0.000000 6 H 1.088715 2.584712 2.901370 1.873501 1.877347 7 H 2.596328 1.093419 2.154303 3.288857 2.703274 8 H 2.606682 1.094710 2.160631 2.725173 2.705240 9 H 3.782091 1.994793 0.985189 3.746121 4.444764 6 7 8 9 6 H 0.000000 7 H 2.704189 0.000000 8 H 3.295875 1.852366 0.000000 9 H 3.882456 2.675492 2.482332 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 1.629882 -0.227769 -0.011120 2 6 0 -0.419822 0.662577 0.007935 3 8 0 -1.212588 -0.492764 0.034504 4 1 0 1.501900 -0.788372 -0.935842 5 1 0 2.175055 0.716630 -0.037247 6 1 0 1.532435 -0.753790 0.937092 7 1 0 -0.295143 1.239329 0.928466 8 1 0 -0.328708 1.230363 -0.923573 9 1 0 -2.145195 -0.310897 -0.225815 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3830789 5.8546759 5.1955954 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 74.0041961665 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= 3.26D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.000513 -0.001270 0.032395 Ang= -3.72 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=1140733. 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) = -153.113856519 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0060 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 0.096713178 0.052066511 0.004323505 2 6 -0.108809941 -0.034846798 0.007858684 3 8 0.025325717 0.005812577 0.002171389 4 1 -0.013578447 0.006606686 -0.007866088 5 1 -0.005310778 -0.016729351 -0.007521382 6 1 -0.008279367 -0.004816334 0.013934822 7 1 0.016966008 -0.008415505 0.004998239 8 1 0.010608785 0.001343066 -0.015178778 9 1 -0.013635157 -0.001020853 -0.002720392 ------------------------------------------------------------------- Cartesian Forces: Max 0.108809941 RMS 0.032054254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078838560 RMS 0.017213036 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.831 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.83223. Iteration 1 RMS(Cart)= 0.14402230 RMS(Int)= 0.10256434 Iteration 2 RMS(Cart)= 0.04842241 RMS(Int)= 0.06814582 Iteration 3 RMS(Cart)= 0.05184313 RMS(Int)= 0.03498573 Iteration 4 RMS(Cart)= 0.04680436 RMS(Int)= 0.01476170 Iteration 5 RMS(Cart)= 0.00013190 RMS(Int)= 0.01476153 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.01476153 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.01476153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22318 -0.07884 -0.78116 0.00000 -0.78116 3.44201 R2 2.05778 -0.01316 0.01577 0.00000 0.01577 2.07355 R3 2.06126 -0.01309 0.01731 0.00000 0.01731 2.07857 R4 2.05737 -0.01305 0.01559 0.00000 0.01559 2.07297 R5 2.64831 0.00355 -0.02381 0.00000 -0.02381 2.62451 R6 2.06626 -0.01412 0.01951 0.00000 0.01951 2.08578 R7 2.06870 -0.01414 0.02059 0.00000 0.02059 2.08929 R8 1.86174 -0.01390 0.02099 0.00000 0.02099 1.88272 A1 1.67554 0.01933 -0.10840 0.00000 -0.10839 1.56714 A2 1.68472 0.02579 -0.10427 0.00000 -0.10427 1.58044 A3 1.67395 0.01923 -0.10911 0.00000 -0.10911 1.56484 A4 2.07617 -0.00785 0.06139 0.00000 0.02099 2.09717 A5 2.07185 -0.00776 0.05898 0.00000 0.01757 2.08942 A6 2.07592 -0.00786 0.06122 0.00000 0.02067 2.09660 A7 1.76252 0.01352 -0.06364 0.00000 -0.05916 1.70336 A8 1.68378 0.00807 -0.09900 0.00000 -0.09523 1.58855 A9 1.69415 0.00671 -0.09424 0.00000 -0.09001 1.60415 A10 2.07532 -0.00712 0.06223 0.00000 0.03835 2.11367 A11 2.08381 -0.00658 0.06639 0.00000 0.04328 2.12709 A12 2.01895 0.00011 0.03306 0.00000 0.00311 2.02206 A13 1.95875 -0.00070 0.02122 0.00000 0.02122 1.97997 D1 1.03940 -0.00036 0.00089 0.00000 0.00100 1.04040 D2 -3.12895 -0.00206 0.00933 0.00000 0.00806 -3.12089 D3 -1.08747 0.00092 -0.01252 0.00000 -0.01035 -1.09782 D4 3.13612 0.00018 0.00171 0.00000 0.00144 3.13756 D5 -1.03223 -0.00152 0.01016 0.00000 0.00850 -1.02373 D6 1.00924 0.00146 -0.01169 0.00000 -0.00991 0.99934 D7 -1.05091 0.00063 0.00236 0.00000 0.00185 -1.04906 D8 1.06393 -0.00107 0.01081 0.00000 0.00891 1.07284 D9 3.10540 0.00191 -0.01104 0.00000 -0.00949 3.09590 D10 -2.83897 -0.00015 0.01766 0.00000 0.01787 -2.82110 D11 1.63273 -0.01570 0.14912 0.00000 0.15701 1.78974 D12 -1.01218 0.01416 -0.10719 0.00000 -0.11529 -1.12747 Item Value Threshold Converged? Maximum Force 0.078839 0.000450 NO RMS Force 0.017213 0.000300 NO Maximum Displacement 0.653621 0.001800 NO RMS Displacement 0.284342 0.001200 NO Predicted change in Energy=-3.912485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718399 0.939693 -0.025857 2 6 0 -2.111783 1.796458 0.022763 3 8 0 -1.370584 0.835096 -0.651962 4 1 0 -3.280722 0.096333 0.522955 5 1 0 -4.189634 1.769788 0.520702 6 1 0 -3.684107 0.951496 -1.122224 7 1 0 -2.536883 2.665431 -0.508677 8 1 0 -2.131716 1.849548 1.126911 9 1 0 -0.387793 0.923835 -0.514666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.821435 0.000000 3 O 2.432115 1.388830 0.000000 4 H 1.097274 2.122978 2.361108 0.000000 5 H 1.099930 2.136848 3.193091 1.904357 0.000000 6 H 1.096966 2.120651 2.363702 1.897534 1.903776 7 H 2.146455 1.103745 2.175066 2.866675 2.143218 8 H 2.162007 1.105604 2.184680 2.181454 2.146830 9 H 3.366322 2.005603 0.996294 3.182838 4.030089 6 7 8 9 6 H 0.000000 7 H 2.151776 0.000000 8 H 2.876635 1.872158 0.000000 9 H 3.351952 2.766185 2.567682 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 1.323384 -0.335649 -0.016441 2 6 0 -0.201642 0.659903 0.011780 3 8 0 -1.107478 -0.392558 0.036962 4 1 0 0.996082 -0.803125 -0.953644 5 1 0 1.933093 0.579554 -0.038887 6 1 0 1.039991 -0.785015 0.943296 7 1 0 0.118204 1.159322 0.942657 8 1 0 0.071617 1.172601 -0.928874 9 1 0 -2.029612 -0.128391 -0.232275 --------------------------------------------------------------------- Rotational constants (GHZ): 24.7969353 8.0991107 7.0341663 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 79.9314004518 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= 2.03D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998354 -0.002813 -0.002060 0.057250 Ang= -6.58 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=1141045. 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) = -153.131171592 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0043 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 0.105312880 0.058931477 0.005721952 2 6 -0.124689187 -0.021662303 0.019107472 3 8 0.059315784 0.000341391 -0.001643678 4 1 -0.035887645 -0.002463077 -0.011816614 5 1 -0.025149957 -0.030092010 -0.009760755 6 1 -0.028880877 -0.017778111 0.016812785 7 1 0.041929388 0.001103927 0.007029348 8 1 0.032629416 0.011491967 -0.019509841 9 1 -0.024579803 0.000126739 -0.005940669 ------------------------------------------------------------------- Cartesian Forces: Max 0.124689187 RMS 0.039918771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076413614 RMS 0.026919459 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 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01301 0.05231 0.07601 0.07683 Eigenvalues --- 0.08107 0.08114 0.10396 0.11772 0.15889 Eigenvalues --- 0.16000 0.16036 0.22627 0.23669 0.37220 Eigenvalues --- 0.37230 0.37230 0.37234 0.37925 0.41068 Eigenvalues --- 0.55308 RFO step: Lambda=-7.70586622D-02 EMin= 2.29999322D-03 Quartic linear search produced a step of -0.24778. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.09487011 RMS(Int)= 0.02202309 Iteration 2 RMS(Cart)= 0.01322579 RMS(Int)= 0.01791110 Iteration 3 RMS(Cart)= 0.00042585 RMS(Int)= 0.01790867 Iteration 4 RMS(Cart)= 0.00004867 RMS(Int)= 0.01790864 Iteration 5 RMS(Cart)= 0.00000539 RMS(Int)= 0.01790864 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.01790864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44201 -0.01765 0.19355 -0.36577 -0.17222 3.26979 R2 2.07355 -0.01833 -0.00391 -0.02436 -0.02826 2.04528 R3 2.07857 -0.01679 -0.00429 -0.02341 -0.02770 2.05087 R4 2.07297 -0.01790 -0.00386 -0.02387 -0.02774 2.04523 R5 2.62451 0.02190 0.00590 0.02826 0.03416 2.65866 R6 2.08578 -0.01866 -0.00483 -0.02603 -0.03086 2.05491 R7 2.08929 -0.01952 -0.00510 -0.02720 -0.03230 2.05699 R8 1.88272 -0.02505 -0.00520 -0.02620 -0.03140 1.85132 A1 1.56714 0.06857 0.02686 0.17922 0.17629 1.74343 A2 1.58044 0.07641 0.02584 0.19425 0.18951 1.76996 A3 1.56484 0.06900 0.02703 0.18022 0.17741 1.74225 A4 2.09717 0.00047 -0.00520 0.00077 -0.05553 2.04164 A5 2.08942 -0.00092 -0.00435 -0.00164 -0.05493 2.03449 A6 2.09660 0.00043 -0.00512 0.00083 -0.05558 2.04101 A7 1.70336 0.02174 0.01466 0.04147 0.05670 1.76006 A8 1.58855 0.02668 0.02359 0.07392 0.09768 1.68623 A9 1.60415 0.02411 0.02230 0.06644 0.08905 1.69319 A10 2.11367 -0.00868 -0.00950 -0.02732 -0.04425 2.06942 A11 2.12709 -0.00885 -0.01072 -0.02967 -0.04739 2.07970 A12 2.02206 0.00198 -0.00077 0.01834 0.00765 2.02971 A13 1.97997 -0.00072 -0.00526 -0.00567 -0.01093 1.96904 D1 1.04040 -0.00095 -0.00025 -0.00262 -0.00351 1.03689 D2 -3.12089 -0.00305 -0.00200 -0.01368 -0.01665 -3.13753 D3 -1.09782 0.00101 0.00256 0.01045 0.01310 -1.08472 D4 3.13756 0.00025 -0.00036 0.00003 -0.00053 3.13703 D5 -1.02373 -0.00186 -0.00211 -0.01103 -0.01367 -1.03740 D6 0.99934 0.00221 0.00245 0.01310 0.01608 1.01542 D7 -1.04906 0.00111 -0.00046 0.00199 0.00198 -1.04708 D8 1.07284 -0.00099 -0.00221 -0.00907 -0.01116 1.06167 D9 3.09590 0.00307 0.00235 0.01507 0.01858 3.11449 D10 -2.82110 -0.00116 -0.00443 -0.00131 -0.00572 -2.82682 D11 1.78974 -0.04453 -0.03890 -0.10922 -0.14432 1.64543 D12 -1.12747 0.03980 0.02857 0.09857 0.12332 -1.00415 Item Value Threshold Converged? Maximum Force 0.076414 0.000450 NO RMS Force 0.026919 0.000300 NO Maximum Displacement 0.232971 0.001800 NO RMS Displacement 0.092469 0.001200 NO Predicted change in Energy=-4.322580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.655610 0.985867 -0.018075 2 6 0 -2.121065 1.784370 0.020694 3 8 0 -1.318145 0.847730 -0.655624 4 1 0 -3.404005 0.073937 0.507749 5 1 0 -4.282443 1.699751 0.506582 6 1 0 -3.794647 0.904887 -1.088337 7 1 0 -2.433002 2.680994 -0.509613 8 1 0 -2.041760 1.867383 1.103132 9 1 0 -0.360943 0.982760 -0.496564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.730300 0.000000 3 O 2.426786 1.406905 0.000000 4 H 1.082317 2.192884 2.510578 0.000000 5 H 1.085273 2.216935 3.296017 1.847952 0.000000 6 H 1.082289 2.191875 2.514671 1.841350 1.847572 7 H 2.147053 1.087412 2.150601 2.962198 2.327213 8 H 2.153761 1.088510 2.157900 2.329516 2.324787 9 H 3.329233 2.002040 0.979678 3.330891 4.110784 6 7 8 9 6 H 0.000000 7 H 2.311612 0.000000 8 H 2.966740 1.848238 0.000000 9 H 3.485195 2.679105 2.483290 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 1.291036 -0.285664 -0.014512 2 6 0 -0.174634 0.633616 0.011401 3 8 0 -1.132717 -0.396384 0.035001 4 1 0 1.141767 -0.847870 -0.927229 5 1 0 2.037816 0.501482 -0.037696 6 1 0 1.182893 -0.831815 0.913591 7 1 0 0.031998 1.172835 0.932819 8 1 0 -0.005519 1.179499 -0.915026 9 1 0 -2.025636 -0.090771 -0.227804 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8411827 7.9015205 6.9131997 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 80.1518589328 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= 1.92D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000676 0.000620 -0.003182 Ang= -0.38 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=1141031. 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) = -153.185449072 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0037 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 0.075951063 0.039966643 0.002487406 2 6 -0.106768957 -0.033866359 0.008232584 3 8 0.033356448 0.002920027 0.000378417 4 1 -0.017778164 -0.002331111 -0.005476702 5 1 -0.011951275 -0.014265102 -0.004801711 6 1 -0.014742432 -0.009252105 0.007398154 7 1 0.029390117 0.005548474 0.004748353 8 1 0.024054141 0.010930676 -0.009268767 9 1 -0.011510941 0.000348858 -0.003697734 ------------------------------------------------------------------- Cartesian Forces: Max 0.106768957 RMS 0.029835145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034424392 RMS 0.015528586 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 5 6 DE= -5.43D-02 DEPred=-4.32D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 8.4853D-01 1.3627D+00 Trust test= 1.26D+00 RLast= 4.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01299 0.04461 0.06959 0.07223 Eigenvalues --- 0.07332 0.07436 0.09273 0.12399 0.15757 Eigenvalues --- 0.16000 0.16016 0.18597 0.22629 0.37192 Eigenvalues --- 0.37230 0.37230 0.37232 0.38560 0.40918 Eigenvalues --- 0.55076 RFO step: Lambda=-1.54667796D-02 EMin= 2.29996023D-03 Quartic linear search produced a step of 0.71041. Iteration 1 RMS(Cart)= 0.08518859 RMS(Int)= 0.05649844 Iteration 2 RMS(Cart)= 0.05360034 RMS(Int)= 0.02571106 Iteration 3 RMS(Cart)= 0.02484280 RMS(Int)= 0.01950716 Iteration 4 RMS(Cart)= 0.00004715 RMS(Int)= 0.01950713 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.01950713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26979 -0.03442 -0.12235 -0.36677 -0.48912 2.78067 R2 2.04528 -0.00483 -0.02008 0.01508 -0.00499 2.04029 R3 2.05087 -0.00480 -0.01968 0.01382 -0.00585 2.04501 R4 2.04523 -0.00473 -0.01970 0.01493 -0.00478 2.04045 R5 2.65866 0.01189 0.02427 0.02131 0.04557 2.70424 R6 2.05491 -0.00617 -0.02193 0.01133 -0.01059 2.04432 R7 2.05699 -0.00663 -0.02295 0.01039 -0.01256 2.04443 R8 1.85132 -0.01180 -0.02231 -0.00684 -0.02914 1.82218 A1 1.74343 0.02713 0.12524 0.03113 0.12281 1.86624 A2 1.76996 0.02841 0.13463 0.00888 0.10972 1.87967 A3 1.74225 0.02746 0.12604 0.03313 0.12551 1.86776 A4 2.04164 -0.01625 -0.03945 -0.01120 -0.08733 1.95431 A5 2.03449 -0.01678 -0.03903 -0.01969 -0.09573 1.93876 A6 2.04101 -0.01642 -0.03949 -0.01266 -0.08917 1.95185 A7 1.76006 0.01400 0.04028 0.03287 0.07141 1.83147 A8 1.68623 0.02197 0.06939 0.10864 0.17269 1.85892 A9 1.69319 0.02058 0.06326 0.10961 0.16759 1.86078 A10 2.06942 -0.01128 -0.03144 -0.03948 -0.09682 1.97260 A11 2.07970 -0.01098 -0.03366 -0.03362 -0.09257 1.98713 A12 2.02971 -0.00467 0.00543 -0.04660 -0.08874 1.94097 A13 1.96904 -0.00090 -0.00776 0.00292 -0.00485 1.96419 D1 1.03689 -0.00063 -0.00249 0.00411 0.00170 1.03860 D2 -3.13753 -0.00254 -0.01183 0.00268 -0.01126 3.13439 D3 -1.08472 0.00107 0.00931 -0.00208 0.00990 -1.07482 D4 3.13703 0.00020 -0.00037 0.00544 0.00484 -3.14131 D5 -1.03740 -0.00171 -0.00971 0.00400 -0.00812 -1.04552 D6 1.01542 0.00190 0.01142 -0.00075 0.01304 1.02845 D7 -1.04708 0.00089 0.00140 0.00583 0.00697 -1.04011 D8 1.06167 -0.00103 -0.00793 0.00439 -0.00599 1.05569 D9 3.11449 0.00258 0.01320 -0.00036 0.01517 3.12966 D10 -2.82682 -0.00108 -0.00407 -0.01126 -0.01543 -2.84225 D11 1.64543 -0.03191 -0.10252 -0.14698 -0.22298 1.42245 D12 -1.00415 0.02852 0.08761 0.12880 0.18999 -0.81416 Item Value Threshold Converged? Maximum Force 0.034424 0.000450 NO RMS Force 0.015529 0.000300 NO Maximum Displacement 0.230233 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-4.296401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546114 1.038232 -0.016860 2 6 0 -2.242899 1.720407 0.021719 3 8 0 -1.343596 0.836189 -0.654469 4 1 0 -3.420593 0.091829 0.487384 5 1 0 -4.264515 1.672642 0.485658 6 1 0 -3.796474 0.893823 -1.057220 7 1 0 -2.374397 2.663703 -0.491316 8 1 0 -2.004249 1.872705 1.065884 9 1 0 -0.418783 1.038149 -0.470835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471468 0.000000 3 O 2.301837 1.431020 0.000000 4 H 1.079674 2.063025 2.484315 0.000000 5 H 1.082175 2.074718 3.245199 1.791976 0.000000 6 H 1.079761 2.064206 2.486392 1.780529 1.790558 7 H 2.059170 1.081806 2.104513 2.943962 2.347174 8 H 2.060589 1.081863 2.114342 2.347810 2.342112 9 H 3.160110 2.008852 0.964255 3.290072 4.013368 6 7 8 9 6 H 0.000000 7 H 2.339877 0.000000 8 H 2.945819 1.785373 0.000000 9 H 3.431250 2.543084 2.360444 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 1.167637 -0.264403 -0.014318 2 6 0 -0.044428 0.569514 0.012166 3 8 0 -1.131735 -0.360657 0.031267 4 1 0 1.111841 -0.871915 -0.905110 5 1 0 2.022821 0.398575 -0.029241 6 1 0 1.149527 -0.876485 0.875014 7 1 0 0.014843 1.169552 0.910356 8 1 0 -0.013586 1.188352 -0.874692 9 1 0 -1.970824 0.046506 -0.213553 --------------------------------------------------------------------- Rotational constants (GHZ): 28.4611503 8.5713795 7.5434640 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 83.1332753740 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= 1.33D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.004552 0.000070 0.017940 Ang= -2.12 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=1141191. 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) = -153.216225340 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0011 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 -0.015897203 -0.008084356 -0.000367333 2 6 0.007082067 0.010773902 0.002281009 3 8 0.009934437 -0.001552433 -0.000841821 4 1 -0.009711891 -0.003463728 -0.001371959 5 1 -0.008375449 -0.006367210 -0.001525712 6 1 -0.008757550 -0.005166456 0.001468078 7 1 0.012987547 0.005725748 0.001967013 8 1 0.011834870 0.005833875 -0.000781589 9 1 0.000903172 0.002300657 -0.000827686 ------------------------------------------------------------------- Cartesian Forces: Max 0.015897203 RMS 0.006952359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048602630 RMS 0.010859362 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 6 7 DE= -3.08D-02 DEPred=-4.30D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0911D+00 Trust test= 7.16D-01 RLast= 6.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01298 0.05797 0.05941 0.06077 Eigenvalues --- 0.06221 0.06657 0.13239 0.13394 0.15971 Eigenvalues --- 0.16000 0.16091 0.16742 0.22256 0.37219 Eigenvalues --- 0.37230 0.37231 0.37235 0.38946 0.40995 Eigenvalues --- 0.55226 RFO step: Lambda=-2.86374936D-02 EMin= 2.30006131D-03 Quartic linear search produced a step of -0.05770. Iteration 1 RMS(Cart)= 0.14992162 RMS(Int)= 0.01354860 Iteration 2 RMS(Cart)= 0.01486444 RMS(Int)= 0.00553452 Iteration 3 RMS(Cart)= 0.00003246 RMS(Int)= 0.00553440 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00553440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78067 0.04860 0.02822 0.22724 0.25546 3.03613 R2 2.04029 0.00127 0.00029 0.00382 0.00411 2.04440 R3 2.04501 0.00112 0.00034 -0.00003 0.00030 2.04532 R4 2.04045 0.00131 0.00028 0.00363 0.00390 2.04435 R5 2.70424 0.00714 -0.00263 0.03090 0.02827 2.73251 R6 2.04432 0.00248 0.00061 0.00044 0.00105 2.04537 R7 2.04443 0.00268 0.00072 0.00033 0.00105 2.04548 R8 1.82218 0.00119 0.00168 -0.01334 -0.01166 1.81052 A1 1.86624 0.01147 -0.00709 0.11708 0.10443 1.97067 A2 1.87967 0.01194 -0.00633 0.10262 0.09129 1.97096 A3 1.86776 0.01120 -0.00724 0.11633 0.10359 1.97135 A4 1.95431 -0.01056 0.00504 -0.10213 -0.10159 1.85272 A5 1.93876 -0.01049 0.00552 -0.10173 -0.10168 1.83708 A6 1.95185 -0.01054 0.00514 -0.10263 -0.10188 1.84996 A7 1.83147 0.00806 -0.00412 0.08059 0.07516 1.90663 A8 1.85892 0.00952 -0.00996 0.14230 0.13013 1.98905 A9 1.86078 0.00932 -0.00967 0.14055 0.12871 1.98949 A10 1.97260 -0.00816 0.00559 -0.11508 -0.11701 1.85559 A11 1.98713 -0.00858 0.00534 -0.11541 -0.11747 1.86966 A12 1.94097 -0.00646 0.00512 -0.08247 -0.09589 1.84508 A13 1.96419 -0.00181 0.00028 -0.02087 -0.02059 1.94360 D1 1.03860 -0.00028 -0.00010 0.00437 0.00455 1.04315 D2 3.13439 -0.00108 0.00065 -0.01941 -0.01887 3.11552 D3 -1.07482 0.00092 -0.00057 0.02738 0.02741 -1.04741 D4 -3.14131 0.00001 -0.00028 0.00366 0.00343 -3.13788 D5 -1.04552 -0.00078 0.00047 -0.02012 -0.01999 -1.06550 D6 1.02845 0.00122 -0.00075 0.02667 0.02630 1.05475 D7 -1.04011 0.00019 -0.00040 0.00194 0.00128 -1.03883 D8 1.05569 -0.00060 0.00035 -0.02184 -0.02214 1.03354 D9 3.12966 0.00139 -0.00088 0.02495 0.02414 -3.12939 D10 -2.84225 -0.00109 0.00089 -0.01856 -0.01759 -2.85984 D11 1.42245 -0.01323 0.01287 -0.17953 -0.15279 1.26966 D12 -0.81416 0.01079 -0.01096 0.14218 0.11726 -0.69690 Item Value Threshold Converged? Maximum Force 0.048603 0.000450 NO RMS Force 0.010859 0.000300 NO Maximum Displacement 0.401052 0.001800 NO RMS Displacement 0.163020 0.001200 NO Predicted change in Energy=-1.877579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633573 1.009238 -0.013055 2 6 0 -2.196592 1.727154 0.018833 3 8 0 -1.229414 0.887523 -0.652323 4 1 0 -3.632820 0.043529 0.474594 5 1 0 -4.406452 1.591054 0.472326 6 1 0 -3.988750 0.820730 -1.017376 7 1 0 -2.171762 2.683755 -0.486936 8 1 0 -1.819548 1.913013 1.016294 9 1 0 -0.332708 1.151682 -0.442412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606653 0.000000 3 O 2.490674 1.445981 0.000000 4 H 1.081848 2.259438 2.785431 0.000000 5 H 1.082335 2.260014 3.442871 1.730129 0.000000 6 H 1.081825 2.259903 2.784180 1.719506 1.728320 7 H 2.272765 1.082361 2.035147 3.167021 2.666087 8 H 2.273116 1.082421 2.045524 2.660144 2.663012 9 H 3.331718 2.004490 0.958084 3.599950 4.198236 6 7 8 9 6 H 0.000000 7 H 2.655875 0.000000 8 H 3.167702 1.725630 0.000000 9 H 3.715744 2.394025 2.217688 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 1.296168 -0.198948 -0.011231 2 6 0 -0.119357 0.560756 0.010515 3 8 0 -1.184640 -0.416852 0.028347 4 1 0 1.416357 -0.841016 -0.873610 5 1 0 2.138986 0.480022 -0.021547 6 1 0 1.442552 -0.842838 0.845695 7 1 0 -0.268087 1.188476 0.879625 8 1 0 -0.288486 1.200823 -0.845840 9 1 0 -2.025068 -0.021496 -0.206809 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6580783 7.3328053 6.5221796 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 79.9070536755 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= 2.01D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 0.000083 0.001579 -0.035364 Ang= 4.06 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=1141017. 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) = -153.213243979 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0031 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 0.015673502 0.008895050 0.000968521 2 6 -0.004699735 -0.009230105 -0.004928723 3 8 -0.013407819 -0.016697664 -0.007072789 4 1 0.011425904 0.000605262 0.003301057 5 1 0.005462234 0.008048603 0.002891356 6 1 0.009594147 0.004963681 -0.005339881 7 1 -0.015998019 0.002152890 -0.000263801 8 1 -0.013953207 -0.002765111 0.008053682 9 1 0.005902993 0.004027394 0.002390578 ------------------------------------------------------------------- Cartesian Forces: Max 0.016697664 RMS 0.008477663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047799541 RMS 0.011392743 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 8 7 DE= 2.98D-03 DEPred=-1.88D-02 R=-1.59D-01 Trust test=-1.59D-01 RLast= 4.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01296 0.04888 0.05049 0.05056 Eigenvalues --- 0.05109 0.09572 0.13338 0.13784 0.15886 Eigenvalues --- 0.16000 0.16060 0.21633 0.29689 0.37210 Eigenvalues --- 0.37230 0.37231 0.37234 0.38827 0.40888 Eigenvalues --- 0.55239 RFO step: Lambda=-6.54484502D-04 EMin= 2.30003805D-03 Quartic linear search produced a step of -0.56991. Iteration 1 RMS(Cart)= 0.09234424 RMS(Int)= 0.00288926 Iteration 2 RMS(Cart)= 0.00300837 RMS(Int)= 0.00069424 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00069423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03613 -0.04780 -0.14559 0.02552 -0.12007 2.91607 R2 2.04440 0.00096 -0.00234 0.00287 0.00053 2.04493 R3 2.04532 0.00172 -0.00017 0.00364 0.00347 2.04879 R4 2.04435 0.00094 -0.00222 0.00291 0.00069 2.04504 R5 2.73251 0.00451 -0.01611 0.01122 -0.00489 2.72761 R6 2.04537 0.00166 -0.00060 0.00571 0.00511 2.05047 R7 2.04548 0.00209 -0.00060 0.00659 0.00599 2.05147 R8 1.81052 0.00716 0.00665 0.00813 0.01478 1.82530 A1 1.97067 -0.01124 -0.05951 -0.00589 -0.06431 1.90636 A2 1.97096 -0.00805 -0.05203 0.00939 -0.04122 1.92974 A3 1.97135 -0.01149 -0.05904 -0.00768 -0.06568 1.90567 A4 1.85272 0.01097 0.05790 0.00198 0.06132 1.91404 A5 1.83708 0.01234 0.05795 0.00036 0.05901 1.89609 A6 1.84996 0.01110 0.05806 0.00220 0.06162 1.91158 A7 1.90663 -0.01432 -0.04284 -0.00884 -0.05110 1.85554 A8 1.98905 -0.00968 -0.07416 -0.01210 -0.08621 1.90284 A9 1.98949 -0.00977 -0.07335 -0.01548 -0.08895 1.90054 A10 1.85559 0.01499 0.06668 0.02879 0.09699 1.95259 A11 1.86966 0.01470 0.06695 0.02248 0.09056 1.96022 A12 1.84508 0.00775 0.05465 -0.00956 0.04572 1.89080 A13 1.94360 -0.00410 0.01173 -0.01540 -0.00367 1.93994 D1 1.04315 -0.00034 -0.00259 0.00493 0.00264 1.04578 D2 3.11552 0.00247 0.01076 0.02752 0.03807 -3.12960 D3 -1.04741 -0.00248 -0.01562 -0.00731 -0.02244 -1.06985 D4 -3.13788 -0.00019 -0.00196 0.01011 0.00824 -3.12964 D5 -1.06550 0.00262 0.01139 0.03270 0.04367 -1.02183 D6 1.05475 -0.00233 -0.01499 -0.00212 -0.01684 1.03791 D7 -1.03883 -0.00002 -0.00073 0.01426 0.01347 -1.02536 D8 1.03354 0.00279 0.01262 0.03685 0.04890 1.08244 D9 -3.12939 -0.00216 -0.01376 0.00203 -0.01161 -3.14099 D10 -2.85984 -0.00018 0.01002 -0.04143 -0.03141 -2.89125 D11 1.26966 0.01066 0.08708 -0.03928 0.04681 1.31647 D12 -0.69690 -0.01155 -0.06683 -0.05156 -0.11741 -0.81431 Item Value Threshold Converged? Maximum Force 0.047800 0.000450 NO RMS Force 0.011393 0.000300 NO Maximum Displacement 0.222432 0.001800 NO RMS Displacement 0.093653 0.001200 NO Predicted change in Energy=-4.826971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.587563 1.026652 -0.014076 2 6 0 -2.210985 1.723010 0.022361 3 8 0 -1.291798 0.839865 -0.654786 4 1 0 -3.517625 0.072297 0.491216 5 1 0 -4.338279 1.641423 0.469565 6 1 0 -3.871044 0.852786 -1.043901 7 1 0 -2.287795 2.684649 -0.474343 8 1 0 -1.931098 1.894520 1.057133 9 1 0 -0.375434 1.092479 -0.483224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543117 0.000000 3 O 2.390802 1.443391 0.000000 4 H 1.082130 2.156846 2.618546 0.000000 5 H 1.084171 2.175323 3.344803 1.770903 0.000000 6 H 1.082188 2.156386 2.608464 1.758025 1.769417 7 H 2.156431 1.085064 2.104233 3.044531 2.486718 8 H 2.155124 1.085590 2.109898 2.481496 2.490745 9 H 3.246877 2.005601 0.965905 3.444368 4.112577 6 7 8 9 6 H 0.000000 7 H 2.487327 0.000000 8 H 3.043508 1.759817 0.000000 9 H 3.548394 2.488415 2.331536 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 1.228817 -0.237300 -0.011184 2 6 0 -0.084242 0.573022 0.010302 3 8 0 -1.156618 -0.392966 0.026219 4 1 0 1.249212 -0.859382 -0.896399 5 1 0 2.086026 0.426490 -0.011880 6 1 0 1.266799 -0.876193 0.861459 7 1 0 -0.095802 1.204466 0.892634 8 1 0 -0.117667 1.211512 -0.867034 9 1 0 -2.003072 0.022506 -0.183239 --------------------------------------------------------------------- Rotational constants (GHZ): 28.0424752 7.9676904 7.0178089 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 81.3016914781 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: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.000428 0.001171 -0.015904 Ang= -1.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.000565 -0.000382 0.019539 Ang= -2.24 deg. Keep R1 ints in memory in canonical form, NReq=1141162. 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) = -153.222104095 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.007820464 0.002909178 -0.000702774 2 6 -0.012656976 -0.003342457 0.000850455 3 8 -0.000328835 0.000809133 0.002209841 4 1 -0.000484451 0.000200762 -0.000067771 5 1 0.000267794 -0.000520790 -0.000352041 6 1 -0.000327920 -0.000108016 0.000325024 7 1 0.003174713 -0.000393454 -0.000381495 8 1 0.002663984 -0.000569968 -0.000997676 9 1 -0.000128774 0.001015611 -0.000883562 ------------------------------------------------------------------- Cartesian Forces: Max 0.012656976 RMS 0.003159076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007591470 RMS 0.001714113 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 8 7 9 DE= -5.88D-03 DEPred=-4.83D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.2000D+00 6.9663D-01 Trust test= 1.22D+00 RLast= 2.32D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01257 0.05444 0.05580 0.05783 Eigenvalues --- 0.06016 0.09762 0.13320 0.13467 0.15960 Eigenvalues --- 0.16000 0.16073 0.22178 0.35366 0.37222 Eigenvalues --- 0.37230 0.37230 0.37291 0.38966 0.41699 Eigenvalues --- 0.55237 RFO step: Lambda=-7.75201669D-04 EMin= 2.30128153D-03 Quartic linear search produced a step of -0.03225. Iteration 1 RMS(Cart)= 0.01680452 RMS(Int)= 0.00043931 Iteration 2 RMS(Cart)= 0.00032579 RMS(Int)= 0.00019559 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91607 -0.00759 -0.00437 -0.03480 -0.03917 2.87690 R2 2.04493 -0.00024 -0.00015 0.00035 0.00020 2.04513 R3 2.04879 -0.00064 -0.00012 -0.00067 -0.00079 2.04799 R4 2.04504 -0.00021 -0.00015 0.00046 0.00031 2.04535 R5 2.72761 -0.00203 -0.00075 0.00183 0.00108 2.72869 R6 2.05047 -0.00040 -0.00020 0.00026 0.00006 2.05054 R7 2.05147 -0.00035 -0.00023 0.00040 0.00017 2.05164 R8 1.82530 -0.00001 -0.00010 -0.00063 -0.00073 1.82456 A1 1.90636 0.00052 -0.00129 0.01062 0.00932 1.91568 A2 1.92974 0.00012 -0.00161 0.00728 0.00568 1.93542 A3 1.90567 0.00049 -0.00122 0.01026 0.00902 1.91470 A4 1.91404 -0.00039 0.00130 -0.01009 -0.00878 1.90526 A5 1.89609 -0.00038 0.00138 -0.00833 -0.00699 1.88910 A6 1.91158 -0.00036 0.00130 -0.00988 -0.00857 1.90301 A7 1.85554 0.00036 -0.00078 0.00362 0.00297 1.85851 A8 1.90284 0.00224 -0.00142 0.02774 0.02615 1.92899 A9 1.90054 0.00238 -0.00128 0.02860 0.02714 1.92768 A10 1.95259 -0.00197 0.00065 -0.02414 -0.02359 1.92900 A11 1.96022 -0.00200 0.00087 -0.02483 -0.02407 1.93615 A12 1.89080 -0.00071 0.00162 -0.00743 -0.00670 1.88410 A13 1.93994 -0.00056 0.00078 -0.00661 -0.00583 1.93411 D1 1.04578 0.00011 -0.00023 0.00760 0.00739 1.05317 D2 -3.12960 -0.00081 -0.00062 -0.00391 -0.00467 -3.13427 D3 -1.06985 0.00098 -0.00016 0.01937 0.01938 -1.05047 D4 -3.12964 0.00004 -0.00038 0.00652 0.00614 -3.12349 D5 -1.02183 -0.00088 -0.00076 -0.00499 -0.00591 -1.02775 D6 1.03791 0.00091 -0.00031 0.01829 0.01814 1.05605 D7 -1.02536 -0.00002 -0.00048 0.00542 0.00494 -1.02042 D8 1.08244 -0.00094 -0.00086 -0.00609 -0.00712 1.07533 D9 -3.14099 0.00085 -0.00040 0.01720 0.01694 -3.12406 D10 -2.89125 -0.00080 0.00158 -0.05203 -0.05045 -2.94170 D11 1.31647 -0.00264 0.00342 -0.07449 -0.07073 1.24575 D12 -0.81431 0.00120 0.00000 -0.02886 -0.02921 -0.84352 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.051193 0.001800 NO RMS Displacement 0.016826 0.001200 NO Predicted change in Energy=-4.139348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582283 1.029030 -0.014473 2 6 0 -2.224045 1.715272 0.029482 3 8 0 -1.298021 0.834468 -0.642598 4 1 0 -3.527321 0.075894 0.495181 5 1 0 -4.340527 1.642137 0.458476 6 1 0 -3.866214 0.847307 -1.042988 7 1 0 -2.267064 2.676480 -0.472179 8 1 0 -1.919201 1.887521 1.057152 9 1 0 -0.386944 1.119569 -0.498108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522389 0.000000 3 O 2.377025 1.443963 0.000000 4 H 1.082237 2.145453 2.615293 0.000000 5 H 1.083750 2.160759 3.334896 1.765154 0.000000 6 H 1.082351 2.144825 2.599248 1.753822 1.763837 7 H 2.157171 1.085097 2.088324 3.047472 2.497045 8 H 2.156671 1.085682 2.093785 2.486736 2.506282 9 H 3.233000 2.002038 0.965516 3.455119 4.101091 6 7 8 9 6 H 0.000000 7 H 2.495792 0.000000 8 H 3.046883 1.755653 0.000000 9 H 3.532186 2.441208 2.314388 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 1.219894 -0.232404 -0.009149 2 6 0 -0.074932 0.568088 0.008438 3 8 0 -1.151428 -0.394217 0.020828 4 1 0 1.254838 -0.852264 -0.895597 5 1 0 2.081094 0.425456 -0.000890 6 1 0 1.261123 -0.878789 0.858013 7 1 0 -0.119502 1.200123 0.889335 8 1 0 -0.136980 1.208278 -0.866212 9 1 0 -1.998926 0.036828 -0.147008 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2852286 8.0388494 7.0806894 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 81.6055402721 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= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001143 0.000376 -0.000650 Ang= -0.16 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=1141176. 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) = -153.222473018 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.001614585 -0.000345159 -0.000062972 2 6 0.002099938 0.001404207 -0.000307949 3 8 0.000031095 -0.001820761 0.000613821 4 1 0.000417739 0.000163591 0.000085662 5 1 0.000095614 0.000112796 0.000069728 6 1 0.000506152 0.000254125 -0.000063623 7 1 -0.000807416 0.000102305 0.000327414 8 1 -0.001058582 -0.000423258 0.000249937 9 1 0.000330046 0.000552154 -0.000912019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099938 RMS 0.000789674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321943 RMS 0.000491968 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 10 DE= -3.69D-04 DEPred=-4.14D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.2000D+00 3.5745D-01 Trust test= 8.91D-01 RLast= 1.19D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00982 0.05356 0.05507 0.05682 Eigenvalues --- 0.05856 0.12831 0.13451 0.13795 0.15975 Eigenvalues --- 0.16004 0.16220 0.22223 0.34654 0.37229 Eigenvalues --- 0.37229 0.37231 0.37272 0.38993 0.42577 Eigenvalues --- 0.55216 RFO step: Lambda=-1.16837530D-04 EMin= 2.31172346D-03 Quartic linear search produced a step of -0.07905. Iteration 1 RMS(Cart)= 0.01233446 RMS(Int)= 0.00034227 Iteration 2 RMS(Cart)= 0.00032649 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87690 0.00045 0.00310 -0.00105 0.00205 2.87895 R2 2.04513 -0.00008 -0.00002 -0.00015 -0.00017 2.04497 R3 2.04799 0.00003 0.00006 -0.00011 -0.00004 2.04795 R4 2.04535 -0.00011 -0.00002 -0.00021 -0.00023 2.04512 R5 2.72869 0.00114 -0.00009 0.00198 0.00190 2.73059 R6 2.05054 -0.00003 0.00000 0.00007 0.00006 2.05060 R7 2.05164 -0.00013 -0.00001 -0.00012 -0.00013 2.05151 R8 1.82456 0.00034 0.00006 0.00090 0.00096 1.82552 A1 1.91568 -0.00050 -0.00074 -0.00159 -0.00233 1.91335 A2 1.93542 0.00002 -0.00045 0.00168 0.00123 1.93665 A3 1.91470 -0.00068 -0.00071 -0.00280 -0.00351 1.91118 A4 1.90526 0.00029 0.00069 0.00054 0.00123 1.90649 A5 1.88910 0.00052 0.00055 0.00115 0.00170 1.89080 A6 1.90301 0.00038 0.00068 0.00106 0.00174 1.90475 A7 1.85851 -0.00061 -0.00023 -0.00208 -0.00233 1.85618 A8 1.92899 -0.00071 -0.00207 -0.00096 -0.00301 1.92598 A9 1.92768 -0.00061 -0.00215 -0.00050 -0.00263 1.92505 A10 1.92900 0.00085 0.00186 0.00234 0.00421 1.93321 A11 1.93615 0.00070 0.00190 0.00028 0.00219 1.93834 A12 1.88410 0.00036 0.00053 0.00089 0.00148 1.88559 A13 1.93411 0.00035 0.00046 0.00082 0.00128 1.93539 D1 1.05317 -0.00008 -0.00058 0.00154 0.00096 1.05413 D2 -3.13427 0.00018 0.00037 0.00257 0.00295 -3.13132 D3 -1.05047 -0.00021 -0.00153 0.00275 0.00121 -1.04926 D4 -3.12349 -0.00004 -0.00049 0.00224 0.00176 -3.12174 D5 -1.02775 0.00022 0.00047 0.00327 0.00375 -1.02400 D6 1.05605 -0.00017 -0.00143 0.00345 0.00201 1.05806 D7 -1.02042 0.00000 -0.00039 0.00280 0.00241 -1.01801 D8 1.07533 0.00026 0.00056 0.00383 0.00440 1.07973 D9 -3.12406 -0.00013 -0.00134 0.00401 0.00266 -3.12140 D10 -2.94170 -0.00061 0.00399 -0.05721 -0.05322 -2.99492 D11 1.24575 0.00014 0.00559 -0.05611 -0.05054 1.19521 D12 -0.84352 -0.00132 0.00231 -0.05894 -0.05661 -0.90012 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.047648 0.001800 NO RMS Displacement 0.012355 0.001200 NO Predicted change in Energy=-6.082146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.583278 1.029752 -0.014267 2 6 0 -2.222362 1.712705 0.035283 3 8 0 -1.297102 0.824693 -0.630494 4 1 0 -3.531634 0.078731 0.499484 5 1 0 -4.343537 1.646102 0.451116 6 1 0 -3.857771 0.845535 -1.044770 7 1 0 -2.263571 2.673145 -0.468068 8 1 0 -1.924925 1.885352 1.064983 9 1 0 -0.387441 1.131665 -0.523322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523473 0.000000 3 O 2.376633 1.444967 0.000000 4 H 1.082150 2.144655 2.612746 0.000000 5 H 1.083727 2.162576 3.335470 1.765837 0.000000 6 H 1.082229 2.143143 2.594048 1.754729 1.764810 7 H 2.155992 1.085130 2.092181 3.045509 2.495190 8 H 2.155682 1.085614 2.096140 2.482979 2.506742 9 H 3.237730 2.004141 0.966023 3.469979 4.106686 6 7 8 9 6 H 0.000000 7 H 2.492833 0.000000 8 H 3.044367 1.756572 0.000000 9 H 3.520933 2.428802 2.335512 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 1.219970 -0.233246 -0.006821 2 6 0 -0.074867 0.569376 0.006200 3 8 0 -1.151062 -0.394808 0.015343 4 1 0 1.255302 -0.851795 -0.894062 5 1 0 2.082714 0.422479 0.005824 6 1 0 1.253041 -0.879759 0.860443 7 1 0 -0.117777 1.202160 0.886682 8 1 0 -0.130823 1.208121 -0.869831 9 1 0 -2.004580 0.040480 -0.108079 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2500387 8.0420199 7.0792472 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 81.5811064242 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= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000304 0.000399 Ang= 0.06 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=1141176. 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) = -153.222574107 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000688757 -0.000317193 -0.000268272 2 6 0.001331922 0.000739246 -0.000212864 3 8 -0.000183061 -0.000799456 0.000856172 4 1 0.000133562 0.000055886 -0.000004192 5 1 0.000192298 0.000096449 0.000071027 6 1 0.000158847 0.000076977 0.000000413 7 1 -0.000280855 0.000020504 0.000153970 8 1 -0.000495925 -0.000315340 0.000039037 9 1 -0.000168032 0.000442927 -0.000635293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331922 RMS 0.000455414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789703 RMS 0.000233763 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -1.01D-04 DEPred=-6.08D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.2000D+00 2.8044D-01 Trust test= 1.66D+00 RLast= 9.35D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00228 0.00300 0.05377 0.05512 0.05724 Eigenvalues --- 0.05927 0.12059 0.13394 0.13496 0.15990 Eigenvalues --- 0.16016 0.17097 0.22128 0.35046 0.37214 Eigenvalues --- 0.37229 0.37231 0.37269 0.39041 0.45032 Eigenvalues --- 0.55875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.50103241D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.95152 -1.95152 Iteration 1 RMS(Cart)= 0.03380130 RMS(Int)= 0.00320076 Iteration 2 RMS(Cart)= 0.00311039 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00001747 RMS(Int)= 0.00001359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87895 0.00023 0.00400 -0.00186 0.00214 2.88108 R2 2.04497 -0.00004 -0.00032 0.00005 -0.00027 2.04469 R3 2.04795 -0.00005 -0.00009 -0.00050 -0.00059 2.04736 R4 2.04512 -0.00005 -0.00045 0.00011 -0.00034 2.04477 R5 2.73059 -0.00011 0.00371 -0.00387 -0.00016 2.73043 R6 2.05060 -0.00004 0.00012 -0.00001 0.00011 2.05071 R7 2.05151 -0.00015 -0.00025 -0.00049 -0.00075 2.05077 R8 1.82552 -0.00009 0.00187 -0.00104 0.00083 1.82635 A1 1.91335 -0.00012 -0.00455 0.00301 -0.00155 1.91180 A2 1.93665 -0.00024 0.00240 -0.00402 -0.00162 1.93503 A3 1.91118 -0.00016 -0.00686 0.00397 -0.00289 1.90829 A4 1.90649 0.00017 0.00241 -0.00120 0.00121 1.90770 A5 1.89080 0.00015 0.00331 -0.00148 0.00182 1.89262 A6 1.90475 0.00021 0.00339 -0.00026 0.00313 1.90788 A7 1.85618 -0.00045 -0.00454 -0.00341 -0.00796 1.84822 A8 1.92598 -0.00028 -0.00587 0.00333 -0.00253 1.92345 A9 1.92505 -0.00018 -0.00514 0.00418 -0.00097 1.92408 A10 1.93321 0.00043 0.00821 -0.00132 0.00687 1.94008 A11 1.93834 0.00031 0.00427 -0.00368 0.00055 1.93889 A12 1.88559 0.00017 0.00290 0.00096 0.00382 1.88941 A13 1.93539 -0.00011 0.00249 -0.00657 -0.00408 1.93131 D1 1.05413 -0.00004 0.00187 -0.01957 -0.01769 1.03644 D2 -3.13132 0.00006 0.00576 -0.02135 -0.01558 3.13628 D3 -1.04926 -0.00003 0.00236 -0.01542 -0.01306 -1.06232 D4 -3.12174 -0.00006 0.00343 -0.02168 -0.01824 -3.13998 D5 -1.02400 0.00004 0.00732 -0.02346 -0.01614 -1.04013 D6 1.05806 -0.00005 0.00392 -0.01753 -0.01361 1.04445 D7 -1.01801 -0.00005 0.00471 -0.02196 -0.01725 -1.03526 D8 1.07973 0.00005 0.00859 -0.02374 -0.01515 1.06458 D9 -3.12140 -0.00004 0.00519 -0.01781 -0.01263 -3.13402 D10 -2.99492 -0.00046 -0.10386 -0.05626 -0.16013 3.12814 D11 1.19521 -0.00009 -0.09862 -0.05746 -0.15604 1.03917 D12 -0.90012 -0.00079 -0.11047 -0.05536 -0.16585 -1.06598 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.125346 0.001800 NO RMS Displacement 0.033951 0.001200 NO Predicted change in Energy=-1.160720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.583145 1.030338 -0.015633 2 6 0 -2.218483 1.706820 0.051331 3 8 0 -1.293755 0.796064 -0.583558 4 1 0 -3.541198 0.079281 0.498628 5 1 0 -4.344508 1.651197 0.441144 6 1 0 -3.842666 0.848799 -1.050292 7 1 0 -2.246935 2.660179 -0.466293 8 1 0 -1.940018 1.889012 1.084270 9 1 0 -0.400910 1.165988 -0.589652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524603 0.000000 3 O 2.370386 1.444881 0.000000 4 H 1.082004 2.144419 2.595362 0.000000 5 H 1.083414 2.162182 3.329919 1.766219 0.000000 6 H 1.082047 2.141902 2.591827 1.755618 1.766372 7 H 2.155210 1.085190 2.096957 3.044211 2.498259 8 H 2.155684 1.085219 2.096150 2.486339 2.500348 9 H 3.236436 2.001732 0.966464 3.496669 4.104868 6 7 8 9 6 H 0.000000 7 H 2.483648 0.000000 8 H 3.042773 1.758733 0.000000 9 H 3.486902 2.378157 2.386134 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 1.217732 -0.234225 0.000516 2 6 0 -0.075883 0.572604 -0.000735 3 8 0 -1.147052 -0.397075 -0.001379 4 1 0 1.250657 -0.866574 -0.876858 5 1 0 2.080940 0.420491 0.002703 6 1 0 1.245294 -0.865707 0.878752 7 1 0 -0.122615 1.207294 0.878253 8 1 0 -0.122285 1.206321 -0.880480 9 1 0 -2.006666 0.044501 0.009981 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1311319 8.0793458 7.0988529 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 81.6158397351 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= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002779 0.000411 0.000035 Ang= 0.32 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=1141176. 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) = -153.222672767 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 -0.000130392 0.000585432 0.000033624 2 6 -0.000501467 -0.001187568 -0.000104128 3 8 0.000867151 0.001138860 0.000206835 4 1 0.000074321 0.000040766 -0.000002844 5 1 -0.000250908 -0.000035926 0.000034935 6 1 -0.000190945 -0.000090103 0.000075279 7 1 0.000125049 -0.000042568 0.000011459 8 1 0.000072759 0.000102542 -0.000109102 9 1 -0.000065567 -0.000511436 -0.000146057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187568 RMS 0.000411889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273687 RMS 0.000325989 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= -9.87D-05 DEPred=-1.16D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.2000D+00 8.4786D-01 Trust test= 8.50D-01 RLast= 2.83D-01 DXMaxT set to 8.48D-01 ITU= 1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00318 0.05443 0.05538 0.05745 Eigenvalues --- 0.05991 0.11926 0.13356 0.13458 0.16020 Eigenvalues --- 0.16213 0.17049 0.23250 0.35386 0.37216 Eigenvalues --- 0.37231 0.37242 0.37296 0.39098 0.44564 Eigenvalues --- 0.55669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.53457322D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74581 0.58860 -0.33441 Iteration 1 RMS(Cart)= 0.00370593 RMS(Int)= 0.00002093 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88108 0.00022 0.00014 -0.00073 -0.00058 2.88050 R2 2.04469 -0.00003 0.00001 0.00002 0.00003 2.04472 R3 2.04736 0.00017 0.00014 0.00032 0.00046 2.04781 R4 2.04477 -0.00001 0.00001 0.00007 0.00008 2.04485 R5 2.73043 0.00009 0.00068 -0.00042 0.00026 2.73069 R6 2.05071 -0.00005 -0.00001 -0.00003 -0.00004 2.05067 R7 2.05077 -0.00007 0.00015 -0.00019 -0.00004 2.05072 R8 1.82635 -0.00026 0.00011 -0.00057 -0.00046 1.82589 A1 1.91180 -0.00022 -0.00039 -0.00082 -0.00121 1.91059 A2 1.93503 0.00025 0.00082 0.00024 0.00107 1.93609 A3 1.90829 0.00031 -0.00044 0.00230 0.00186 1.91015 A4 1.90770 -0.00005 0.00011 -0.00065 -0.00054 1.90716 A5 1.89262 -0.00007 0.00010 -0.00065 -0.00055 1.89208 A6 1.90788 -0.00022 -0.00022 -0.00045 -0.00067 1.90722 A7 1.84822 0.00127 0.00125 0.00387 0.00511 1.85333 A8 1.92345 -0.00019 -0.00036 -0.00002 -0.00038 1.92307 A9 1.92408 -0.00021 -0.00063 0.00035 -0.00028 1.92379 A10 1.94008 -0.00050 -0.00034 -0.00162 -0.00196 1.93812 A11 1.93889 -0.00042 0.00059 -0.00133 -0.00075 1.93814 A12 1.88941 0.00004 -0.00047 -0.00117 -0.00166 1.88775 A13 1.93131 0.00085 0.00146 0.00248 0.00394 1.93525 D1 1.03644 0.00003 0.00482 -0.00420 0.00062 1.03706 D2 3.13628 0.00009 0.00495 -0.00385 0.00110 3.13738 D3 -1.06232 -0.00011 0.00372 -0.00509 -0.00137 -1.06369 D4 -3.13998 -0.00002 0.00522 -0.00539 -0.00016 -3.14014 D5 -1.04013 0.00004 0.00536 -0.00504 0.00032 -1.03982 D6 1.04445 -0.00016 0.00413 -0.00628 -0.00215 1.04230 D7 -1.03526 0.00007 0.00519 -0.00430 0.00090 -1.03436 D8 1.06458 0.00013 0.00532 -0.00395 0.00138 1.06596 D9 -3.13402 -0.00008 0.00410 -0.00519 -0.00109 -3.13512 D10 3.12814 0.00004 0.02291 -0.01074 0.01217 3.14031 D11 1.03917 -0.00024 0.02276 -0.01218 0.01060 1.04976 D12 -1.06598 0.00033 0.02323 -0.00869 0.01452 -1.05145 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.010523 0.001800 NO RMS Displacement 0.003699 0.001200 NO Predicted change in Energy=-9.011724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584255 1.030767 -0.015663 2 6 0 -2.219063 1.705668 0.049392 3 8 0 -1.290840 0.799255 -0.586924 4 1 0 -3.541211 0.079640 0.498413 5 1 0 -4.345070 1.651210 0.443161 6 1 0 -3.847246 0.848854 -1.049424 7 1 0 -2.248045 2.659705 -0.466906 8 1 0 -1.939642 1.888248 1.081980 9 1 0 -0.396248 1.164332 -0.584084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524294 0.000000 3 O 2.374803 1.445019 0.000000 4 H 1.082020 2.143282 2.599994 0.000000 5 H 1.083655 2.162851 3.333950 1.766090 0.000000 6 H 1.082091 2.143013 2.598380 1.755319 1.766186 7 H 2.154650 1.085168 2.095691 3.043165 2.498559 8 H 2.155191 1.085196 2.095731 2.485284 2.500073 9 H 3.241038 2.004244 0.966222 3.498449 4.109194 6 7 8 9 6 H 0.000000 7 H 2.485146 0.000000 8 H 3.043383 1.757642 0.000000 9 H 3.496492 2.383070 2.383671 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 1.219610 -0.233684 0.000012 2 6 0 -0.075295 0.570488 -0.000083 3 8 0 -1.149648 -0.395869 -0.000144 4 1 0 1.252220 -0.864852 -0.878242 5 1 0 2.082447 0.421922 0.001536 6 1 0 1.250428 -0.866717 0.877075 7 1 0 -0.122003 1.205090 0.878945 8 1 0 -0.122383 1.205681 -0.878697 9 1 0 -2.009424 0.045003 0.000956 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2208894 8.0531836 7.0836995 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 81.5865581588 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= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000336 -0.000110 0.000075 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=1141176. 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) = -153.222680319 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000009916 -0.000129831 -0.000073261 2 6 0.000428074 -0.000070440 -0.000162417 3 8 -0.000182170 0.000198343 0.000140067 4 1 -0.000068452 -0.000042799 -0.000004709 5 1 0.000079364 0.000017550 -0.000004210 6 1 -0.000071039 -0.000023522 0.000043937 7 1 0.000015539 0.000043500 -0.000001814 8 1 -0.000032942 -0.000000531 0.000014726 9 1 -0.000178291 0.000007731 0.000047681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428074 RMS 0.000119770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443484 RMS 0.000101868 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 DE= -7.55D-06 DEPred=-9.01D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.4259D+00 6.9739D-02 Trust test= 8.38D-01 RLast= 2.32D-02 DXMaxT set to 8.48D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00326 0.05420 0.05524 0.05715 Eigenvalues --- 0.06015 0.12033 0.13301 0.13426 0.15795 Eigenvalues --- 0.16027 0.18038 0.26491 0.34033 0.37208 Eigenvalues --- 0.37223 0.37243 0.37386 0.39284 0.47629 Eigenvalues --- 0.55438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.56525256D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93633 0.08819 -0.15397 0.12945 Iteration 1 RMS(Cart)= 0.00098635 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88050 0.00013 -0.00018 0.00067 0.00049 2.88099 R2 2.04472 0.00003 0.00001 0.00005 0.00007 2.04479 R3 2.04781 -0.00005 -0.00004 -0.00004 -0.00008 2.04773 R4 2.04485 -0.00002 0.00002 -0.00008 -0.00007 2.04479 R5 2.73069 -0.00044 -0.00027 -0.00065 -0.00091 2.72978 R6 2.05067 0.00004 0.00000 0.00007 0.00007 2.05074 R7 2.05072 0.00001 0.00000 0.00000 0.00000 2.05072 R8 1.82589 -0.00016 -0.00007 -0.00020 -0.00028 1.82562 A1 1.91059 0.00011 0.00034 0.00010 0.00044 1.91103 A2 1.93609 -0.00014 -0.00027 -0.00056 -0.00082 1.93527 A3 1.91015 0.00013 0.00027 0.00052 0.00078 1.91093 A4 1.90716 0.00000 -0.00010 -0.00001 -0.00011 1.90705 A5 1.89208 -0.00008 -0.00014 0.00004 -0.00010 1.89198 A6 1.90722 -0.00001 -0.00011 -0.00007 -0.00018 1.90704 A7 1.85333 -0.00008 -0.00022 0.00034 0.00013 1.85345 A8 1.92307 0.00005 0.00035 -0.00021 0.00014 1.92321 A9 1.92379 -0.00003 0.00034 -0.00094 -0.00060 1.92319 A10 1.93812 0.00002 -0.00025 0.00045 0.00020 1.93831 A11 1.93814 0.00004 -0.00022 0.00043 0.00021 1.93835 A12 1.88775 -0.00001 0.00001 -0.00008 -0.00007 1.88768 A13 1.93525 -0.00016 -0.00052 0.00012 -0.00040 1.93485 D1 1.03706 0.00001 -0.00060 -0.00003 -0.00063 1.03643 D2 3.13738 0.00002 -0.00083 0.00059 -0.00025 3.13714 D3 -1.06369 0.00002 -0.00039 -0.00023 -0.00062 -1.06431 D4 -3.14014 -0.00001 -0.00066 -0.00034 -0.00101 -3.14114 D5 -1.03982 0.00000 -0.00090 0.00028 -0.00062 -1.04043 D6 1.04230 0.00000 -0.00046 -0.00054 -0.00100 1.04130 D7 -1.03436 -0.00003 -0.00079 -0.00045 -0.00124 -1.03560 D8 1.06596 -0.00002 -0.00103 0.00018 -0.00085 1.06510 D9 -3.13512 -0.00002 -0.00058 -0.00065 -0.00123 -3.13635 D10 3.14031 0.00003 0.00219 0.00056 0.00275 -3.14013 D11 1.04976 0.00000 0.00204 0.00036 0.00239 1.05216 D12 -1.05145 -0.00003 0.00234 -0.00013 0.00221 -1.04924 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-5.078242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584169 1.030517 -0.015833 2 6 0 -2.218823 1.705739 0.048741 3 8 0 -1.290787 0.799683 -0.587256 4 1 0 -3.541172 0.079155 0.497882 5 1 0 -4.344147 1.651141 0.444031 6 1 0 -3.848636 0.849051 -1.049260 7 1 0 -2.248006 2.659852 -0.467485 8 1 0 -1.939766 1.888388 1.081416 9 1 0 -0.396116 1.164153 -0.582291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524554 0.000000 3 O 2.374744 1.444535 0.000000 4 H 1.082054 2.143854 2.600177 0.000000 5 H 1.083612 2.162461 3.333398 1.766015 0.000000 6 H 1.082056 2.143785 2.599707 1.755256 1.766012 7 H 2.155007 1.085206 2.095434 3.043717 2.498432 8 H 2.154984 1.085195 2.095452 2.485626 2.498718 9 H 3.240743 2.003442 0.966074 3.497910 4.108217 6 7 8 9 6 H 0.000000 7 H 2.485856 0.000000 8 H 3.043647 1.757629 0.000000 9 H 3.498178 2.383232 2.382288 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 1.219684 -0.233540 -0.000068 2 6 0 -0.075730 0.570304 0.000057 3 8 0 -1.149498 -0.395980 0.000155 4 1 0 1.252509 -0.865343 -0.877901 5 1 0 2.081712 0.423060 0.000308 6 1 0 1.252198 -0.865930 0.877355 7 1 0 -0.122479 1.205240 0.878888 8 1 0 -0.122609 1.205258 -0.878741 9 1 0 -2.009069 0.044969 -0.001079 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2239078 8.0531681 7.0838288 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 81.5911418372 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= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "ethanolD2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000032 -0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1141176. 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) = -153.222680881 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000025538 -0.000003470 -0.000014982 2 6 0.000088608 -0.000086576 -0.000066622 3 8 -0.000075337 0.000045206 0.000049617 4 1 -0.000003779 -0.000001315 -0.000000560 5 1 0.000001756 0.000007129 0.000004322 6 1 -0.000008282 -0.000001321 0.000001885 7 1 -0.000011207 0.000017405 0.000002764 8 1 -0.000007359 0.000012459 0.000025306 9 1 -0.000009936 0.000010483 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088608 RMS 0.000034703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110797 RMS 0.000021460 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 DE= -5.62D-07 DEPred=-5.08D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.34D-03 DXMaxT set to 8.48D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00227 0.00342 0.05388 0.05462 0.05577 Eigenvalues --- 0.06002 0.11572 0.13227 0.13498 0.15582 Eigenvalues --- 0.16047 0.18272 0.26221 0.34476 0.37016 Eigenvalues --- 0.37235 0.37245 0.37507 0.38995 0.43373 Eigenvalues --- 0.55450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.76544012D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18979 -0.16857 -0.00615 -0.01869 0.00361 Iteration 1 RMS(Cart)= 0.00033776 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88099 -0.00001 0.00011 -0.00011 0.00000 2.88099 R2 2.04479 0.00000 0.00001 -0.00001 0.00000 2.04479 R3 2.04773 0.00000 -0.00001 0.00004 0.00002 2.04775 R4 2.04479 0.00000 -0.00002 0.00001 0.00000 2.04479 R5 2.72978 -0.00011 -0.00018 -0.00015 -0.00033 2.72944 R6 2.05074 0.00001 0.00001 0.00004 0.00005 2.05079 R7 2.05072 0.00002 -0.00001 0.00009 0.00007 2.05080 R8 1.82562 -0.00001 -0.00005 0.00004 -0.00001 1.82560 A1 1.91103 0.00001 0.00004 -0.00004 0.00001 1.91104 A2 1.93527 -0.00001 -0.00016 0.00006 -0.00010 1.93517 A3 1.91093 0.00001 0.00016 0.00000 0.00016 1.91109 A4 1.90705 0.00000 -0.00002 -0.00001 -0.00003 1.90702 A5 1.89198 -0.00001 -0.00001 0.00000 -0.00001 1.89197 A6 1.90704 0.00000 -0.00001 -0.00002 -0.00002 1.90702 A7 1.85345 -0.00001 0.00002 0.00002 0.00004 1.85350 A8 1.92321 -0.00001 -0.00001 -0.00012 -0.00013 1.92308 A9 1.92319 0.00000 -0.00013 0.00003 -0.00010 1.92309 A10 1.93831 0.00001 0.00008 0.00007 0.00015 1.93847 A11 1.93835 0.00001 0.00002 0.00011 0.00013 1.93849 A12 1.88768 0.00000 0.00000 -0.00011 -0.00010 1.88758 A13 1.93485 -0.00002 -0.00006 0.00001 -0.00004 1.93481 D1 1.03643 0.00000 -0.00038 0.00000 -0.00038 1.03606 D2 3.13714 0.00001 -0.00027 0.00003 -0.00024 3.13690 D3 -1.06431 0.00000 -0.00035 -0.00016 -0.00051 -1.06482 D4 -3.14114 0.00000 -0.00048 0.00000 -0.00047 3.14157 D5 -1.04043 0.00000 -0.00037 0.00004 -0.00033 -1.04077 D6 1.04130 -0.00001 -0.00045 -0.00016 -0.00060 1.04070 D7 -1.03560 0.00000 -0.00049 0.00002 -0.00046 -1.03607 D8 1.06510 0.00000 -0.00038 0.00005 -0.00032 1.06478 D9 -3.13635 -0.00001 -0.00046 -0.00014 -0.00059 -3.13694 D10 -3.14013 -0.00001 -0.00144 -0.00005 -0.00150 3.14155 D11 1.05216 0.00000 -0.00149 0.00004 -0.00145 1.05070 D12 -1.04924 -0.00001 -0.00157 0.00005 -0.00152 -1.05076 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-3.664582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0821 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0821 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4445 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,9) 0.9661 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.494 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.8829 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4885 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2658 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.4022 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.2654 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.1951 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.1918 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.1906 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.0572 -DE/DX = 0.0 ! ! A11 A(3,2,8) 111.0593 -DE/DX = 0.0 ! ! A12 A(7,2,8) 108.1562 -DE/DX = 0.0 ! ! A13 A(2,3,9) 110.8587 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.3831 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 179.7449 -DE/DX = 0.0 ! ! D3 D(4,1,2,8) -60.9806 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 180.0258 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -59.6125 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 59.6621 -DE/DX = 0.0 ! ! D7 D(6,1,2,3) -59.3357 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) 61.026 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) -179.6995 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0836 -DE/DX = 0.0 ! ! D11 D(7,2,3,9) 60.2841 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -60.1172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584169 1.030517 -0.015833 2 6 0 -2.218823 1.705739 0.048741 3 8 0 -1.290787 0.799683 -0.587256 4 1 0 -3.541172 0.079155 0.497882 5 1 0 -4.344147 1.651141 0.444031 6 1 0 -3.848636 0.849051 -1.049260 7 1 0 -2.248006 2.659852 -0.467485 8 1 0 -1.939766 1.888388 1.081416 9 1 0 -0.396116 1.164153 -0.582291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524554 0.000000 3 O 2.374744 1.444535 0.000000 4 H 1.082054 2.143854 2.600177 0.000000 5 H 1.083612 2.162461 3.333398 1.766015 0.000000 6 H 1.082056 2.143785 2.599707 1.755256 1.766012 7 H 2.155007 1.085206 2.095434 3.043717 2.498432 8 H 2.154984 1.085195 2.095452 2.485626 2.498718 9 H 3.240743 2.003442 0.966074 3.497910 4.108217 6 7 8 9 6 H 0.000000 7 H 2.485856 0.000000 8 H 3.043647 1.757629 0.000000 9 H 3.498178 2.383232 2.382288 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 1.219684 -0.233540 -0.000068 2 6 0 -0.075730 0.570304 0.000057 3 8 0 -1.149498 -0.395980 0.000155 4 1 0 1.252509 -0.865343 -0.877901 5 1 0 2.081712 0.423060 0.000308 6 1 0 1.252198 -0.865930 0.877355 7 1 0 -0.122479 1.205240 0.878888 8 1 0 -0.122609 1.205258 -0.878741 9 1 0 -2.009069 0.044969 -0.001079 --------------------------------------------------------------------- Rotational constants (GHZ): 28.2239078 8.0531681 7.0838288 ********************************************************************** 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 -- -20.43274 -11.21682 -11.15052 -1.33467 -1.01250 Alpha occ. eigenvalues -- -0.83640 -0.67922 -0.64366 -0.55122 -0.52610 Alpha occ. eigenvalues -- -0.51911 -0.46978 -0.42848 Alpha virt. eigenvalues -- 0.26352 0.30193 0.33617 0.34537 0.36241 Alpha virt. eigenvalues -- 0.38243 0.41522 0.44928 0.92327 0.96543 Alpha virt. eigenvalues -- 0.97398 1.02905 1.07212 1.12988 1.27208 Alpha virt. eigenvalues -- 1.31855 1.33446 1.37314 1.37770 1.42600 Alpha virt. eigenvalues -- 1.89263 1.93114 2.00536 2.16263 2.34318 Alpha virt. eigenvalues -- 3.37474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394263 0.242365 -0.048908 0.374192 0.359472 0.374192 2 C 0.242365 5.072743 0.227390 -0.043625 -0.042445 -0.043634 3 O -0.048908 0.227390 8.297982 0.002326 0.001556 0.002324 4 H 0.374192 -0.043625 0.002326 0.494596 -0.023113 -0.025247 5 H 0.359472 -0.042445 0.001556 -0.023113 0.535564 -0.023113 6 H 0.374192 -0.043634 0.002324 -0.025247 -0.023113 0.494560 7 H -0.050355 0.361521 -0.034298 0.003800 0.000817 -0.003968 8 H -0.050321 0.361506 -0.034283 -0.003971 0.000813 0.003801 9 H 0.005302 -0.043019 0.265222 -0.000096 -0.000143 -0.000096 7 8 9 1 C -0.050355 -0.050321 0.005302 2 C 0.361521 0.361506 -0.043019 3 O -0.034298 -0.034283 0.265222 4 H 0.003800 -0.003971 -0.000096 5 H 0.000817 0.000813 -0.000143 6 H -0.003968 0.003801 -0.000096 7 H 0.587735 -0.046660 -0.002036 8 H -0.046660 0.587758 -0.002059 9 H -0.002036 -0.002059 0.404383 Mulliken charges: 1 1 C -0.600203 2 C -0.092802 3 O -0.679311 4 H 0.221138 5 H 0.190592 6 H 0.221182 7 H 0.183445 8 H 0.183417 9 H 0.372541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032710 2 C 0.274060 3 O -0.306770 Electronic spatial extent (au): = 193.5580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2021 Y= 1.9265 Z= -0.0026 Tot= 1.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7118 YY= -20.5871 ZZ= -20.0080 XY= -2.1456 XZ= 0.0055 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3905 YY= -1.4848 ZZ= -0.9057 XY= -2.1456 XZ= 0.0055 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3895 YYY= -0.7592 ZZZ= -0.0014 XYY= -0.8006 XXY= 2.4613 XXZ= -0.0103 XZZ= -1.7775 YZZ= -0.6055 YYZ= 0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.2316 YYYY= -55.7954 ZZZZ= -30.5081 XXXY= 0.2448 XXXZ= 0.0225 YYYX= 1.1102 YYYZ= -0.0013 ZZZX= 0.0015 ZZZY= 0.0003 XXYY= -35.4010 XXZZ= -31.5112 YYZZ= -13.0592 XXYZ= 0.0006 YYXZ= 0.0015 ZZXY= -0.6264 N-N= 8.159114183719D+01 E-N=-5.229022881776D+02 KE= 1.528770676906D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C2H6O1\FREDZIEGLER\09-Apr-2019\0\\ # opt hf/3-21g geom=connectivity\\ethanolD2\\0,1\C,-3.5841685043,1.030 516968,-0.0158328966\C,-2.2188228127,1.7057391139,0.0487413391\O,-1.29 07866158,0.7996828638,-0.5872562623\H,-3.5411720045,0.0791549029,0.497 8820641\H,-4.3441466123,1.6511411516,0.4440307242\H,-3.8486358013,0.84 90506799,-1.049260358\H,-2.2480057772,2.6598522037,-0.4674847328\H,-1. 9397664944,1.8883881401,1.0814156019\H,-0.3961155476,1.164152876,-0.58 22908697\\Version=EM64M-G09RevD.01\State=1-A\HF=-153.2226809\RMSD=3.16 6e-09\RMSF=3.470e-05\Dipole=0.1723988,0.6771918,0.3041444\Quadrupole=2 .0472501,-1.1199882,-0.927262,1.2555013,0.0886565,-0.4723785\PG=C01 [X (C2H6O1)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 18:25:13 2019.