Entering Gaussian System, Link 0=g09 Input=ETOH.geomOpt.com Output=ETOH.geomOpt.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107754/Gau-21896.inp -scrdir=/scratch/cmayne2/107754/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21897. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.01 8-May-2009 31-Aug-2015 ****************************************** %chk=ETOH.geomOpt.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=4GB ------------------------------------------------------------ # MP2/6-31G* Opt=(Redundant) SCF=Tight Geom=PrintInputOrient ------------------------------------------------------------ 1/18=20,19=15,38=1/1,3; 2/9=2110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=2110/2; 99//99; 2/9=2110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=2110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------------------------------- simtype="Geometry optimization" -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 0. 0. 0. H2 -0.326 0.946 0. H3 -0.326 -0.473 0.819 H4 -0.326 -0.473 -0.819 C5 1.5 0. 0. H6 1.872 -0.103 1.042 H7 1.899 -0.852 -0.592 O8 2.059 1.292 -0.573 H9 1.186 2.397 -0.844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0006 estimate D2E/DX2 ! ! R2 R(1,3) 1.0004 estimate D2E/DX2 ! ! R3 R(1,4) 1.0004 estimate D2E/DX2 ! ! R4 R(1,5) 1.5 estimate D2E/DX2 ! ! R5 R(5,6) 1.1112 estimate D2E/DX2 ! ! R6 R(5,7) 1.1116 estimate D2E/DX2 ! ! R7 R(5,8) 1.5199 estimate D2E/DX2 ! ! R8 R(8,9) 1.4341 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9286 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9286 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.0144 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.907 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.0186 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.0186 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.5588 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.036 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.5793 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.9509 estimate D2E/DX2 ! ! A11 A(6,5,8) 108.0105 estimate D2E/DX2 ! ! A12 A(7,5,8) 108.5878 estimate D2E/DX2 ! ! A13 A(5,8,9) 120.1552 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 95.6453 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -145.207 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -23.9172 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -24.3626 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 94.7851 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -143.9251 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -144.3469 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -25.1992 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 96.0907 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 9.2937 estimate D2E/DX2 ! ! D11 D(6,5,8,9) -111.1803 estimate D2E/DX2 ! ! D12 D(7,5,8,9) 131.9954 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 0.000000 0.000000 0.000000 2 1 0 -0.326000 0.946000 0.000000 3 1 0 -0.326000 -0.473000 0.819000 4 1 0 -0.326000 -0.473000 -0.819000 5 6 0 1.500000 0.000000 0.000000 6 1 0 1.872000 -0.103000 1.042000 7 1 0 1.899000 -0.852000 -0.592000 8 8 0 2.059000 1.292000 -0.573000 9 1 0 1.186000 2.397000 -0.844000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.000596 0.000000 3 H 1.000383 1.638390 0.000000 4 H 1.000383 1.638390 1.638000 0.000000 5 C 1.500000 2.056500 2.056396 2.056396 0.000000 6 H 2.144938 2.649032 2.240052 2.903692 1.111196 7 H 2.163924 2.921283 2.661802 2.268435 1.111562 8 O 2.497414 2.477150 3.277364 2.977241 1.519893 9 H 2.804379 2.259177 3.645355 3.244021 2.560574 6 7 8 9 6 H 0.000000 7 H 1.797689 0.000000 8 O 2.142246 2.150046 0.000000 9 H 3.205868 3.335847 1.434083 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 1.195226 0.310258 0.010984 2 1 0 0.915803 1.207805 -0.331833 3 1 0 1.917789 -0.066547 -0.569264 4 1 0 1.522452 0.391734 0.952818 5 6 0 0.013683 -0.613391 -0.017804 6 1 0 0.030533 -1.209856 -0.955196 7 1 0 0.039442 -1.321021 0.839031 8 8 0 -1.297265 0.154375 0.027171 9 1 0 -1.301350 1.581684 -0.111997 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7572023 9.1110970 7.6708627 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.4500845338 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -153.934346200 A.U. after 15 cycles Convg = 0.2920D-08 -V/T = 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1782823638D-01 E2= -0.5578794659D-01 alpha-beta T2 = 0.1182914932D+00 E2= -0.3522157011D+00 beta-beta T2 = 0.1782823638D-01 E2= -0.5578794659D-01 ANorm= 0.1074219701D+01 E2 = -0.4637915943D+00 EUMP2 = -0.15439813779416D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.58D-03 Max=4.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.04D-03 Max=1.79D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.17D-04 Max=7.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.31D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 1 RMS=8.47D-06 Max=6.93D-05 LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-06 Max=1.39D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.79D-07 Max=3.13D-06 LinEq1: Iter= 9 NonCon= 1 RMS=9.16D-08 Max=1.27D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-08 Max=2.63D-07 LinEq1: Iter= 11 NonCon= 1 RMS=5.54D-09 Max=3.05D-08 LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-10 Max=4.89D-09 LinEq1: Iter= 13 NonCon= 1 RMS=1.00D-10 Max=4.99D-10 LinEq1: Iter= 14 NonCon= 0 RMS=1.83D-11 Max=1.22D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57849 -11.28267 -11.19033 -1.25716 -1.03321 Alpha occ. eigenvalues -- -0.83748 -0.64768 -0.62314 -0.55705 -0.53872 Alpha occ. eigenvalues -- -0.52653 -0.44060 -0.43176 Alpha virt. eigenvalues -- 0.10692 0.24843 0.28780 0.29032 0.32450 Alpha virt. eigenvalues -- 0.37970 0.40768 0.42585 0.71355 0.72105 Alpha virt. eigenvalues -- 0.75435 0.80461 0.91188 0.93450 0.97488 Alpha virt. eigenvalues -- 1.10766 1.11696 1.16627 1.22507 1.23321 Alpha virt. eigenvalues -- 1.27751 1.31392 1.34125 1.48539 1.60564 Alpha virt. eigenvalues -- 1.69184 1.72171 1.86139 2.10404 2.12173 Alpha virt. eigenvalues -- 2.20053 2.25081 2.28151 2.35973 2.52374 Alpha virt. eigenvalues -- 2.55767 2.66154 2.78067 2.83207 2.96757 Alpha virt. eigenvalues -- 3.15418 4.03871 4.63433 4.84601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105843 0.397977 0.389514 0.400327 0.338951 -0.050114 2 H 0.397977 0.515907 -0.024173 -0.026925 -0.039330 -0.000923 3 H 0.389514 -0.024173 0.523154 -0.026891 -0.036763 -0.003710 4 H 0.400327 -0.026925 -0.026891 0.511618 -0.037164 0.004951 5 C 0.338951 -0.039330 -0.036763 -0.037164 4.778751 0.398572 6 H -0.050114 -0.000923 -0.003710 0.004951 0.398572 0.570385 7 H -0.042348 0.004722 0.002116 -0.007856 0.394089 -0.043732 8 O -0.036091 -0.003039 0.002925 0.001619 0.193757 -0.033498 9 H -0.009142 0.007063 0.000518 0.000544 -0.018012 0.001387 7 8 9 1 C -0.042348 -0.036091 -0.009142 2 H 0.004722 -0.003039 0.007063 3 H 0.002116 0.002925 0.000518 4 H -0.007856 0.001619 0.000544 5 C 0.394089 0.193757 -0.018012 6 H -0.043732 -0.033498 0.001387 7 H 0.555699 -0.030858 0.001800 8 O -0.030858 8.364389 0.211290 9 H 0.001800 0.211290 0.511149 Mulliken atomic charges: 1 1 C -0.494918 2 H 0.168722 3 H 0.173311 4 H 0.179776 5 C 0.027149 6 H 0.156684 7 H 0.166368 8 O -0.670494 9 H 0.293402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026890 5 C 0.350201 8 O -0.377092 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 200.6704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0354 Y= 0.8572 Z= -0.1946 Tot= 2.2171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1423 YY= -15.7785 ZZ= -20.1338 XY= -2.3841 XZ= 0.2927 YZ= -0.4301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4574 YY= 3.9063 ZZ= -0.4489 XY= -2.3841 XZ= 0.2927 YZ= -0.4301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9979 YYY= 6.5012 ZZZ= 0.4181 XYY= -5.9784 XXY= 2.7369 XXZ= -0.5016 XZZ= 0.2524 YZZ= -0.6891 YYZ= -0.4829 XYZ= 0.5832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.2480 YYYY= -54.8106 ZZZZ= -30.7911 XXXY= -5.9697 XXXZ= -0.3082 YYYX= -9.5403 YYYZ= -1.6667 ZZZX= 0.5513 ZZZY= 0.1475 XXYY= -31.0479 XXZZ= -31.8253 YYZZ= -15.4383 XXYZ= -0.1959 YYXZ= 0.4770 ZZXY= -0.2111 N-N= 7.945008453383D+01 E-N=-5.204619541683D+02 KE= 1.535827078293D+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 0.067744637 -0.007205441 -0.003783104 2 1 -0.028199347 0.074605495 0.003275357 3 1 -0.031742168 -0.038926662 0.064806129 4 1 -0.032013931 -0.035260279 -0.065936812 5 6 0.013984175 0.039084690 -0.003367334 6 1 0.001916578 0.006049067 -0.010702920 7 1 0.000986736 0.014431701 0.001843103 8 8 -0.044354853 0.039385111 -0.012284247 9 1 0.051678172 -0.092163681 0.026149828 ------------------------------------------------------------------- Cartesian Forces: Max 0.092163681 RMS 0.039433962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.107415317 RMS 0.033596027 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. Eigenvalues --- 0.00230 0.00766 0.04963 0.05929 0.06146 Eigenvalues --- 0.06146 0.11311 0.13225 0.13788 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22031 0.30377 Eigenvalues --- 0.32377 0.32435 0.32474 0.47584 0.47621 Eigenvalues --- 0.476211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02261463D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06481053 RMS(Int)= 0.00832362 Iteration 2 RMS(Cart)= 0.00710935 RMS(Int)= 0.00010813 Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00010740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89085 0.07972 0.00000 0.07170 0.07170 1.96255 R2 1.89045 0.08181 0.00000 0.07352 0.07352 1.96397 R3 1.89045 0.08109 0.00000 0.07287 0.07287 1.96332 R4 2.83459 0.02421 0.00000 0.02954 0.02954 2.86413 R5 2.09986 -0.00996 0.00000 -0.01212 -0.01212 2.08774 R6 2.10055 -0.01169 0.00000 -0.01425 -0.01425 2.08630 R7 2.87218 -0.04740 0.00000 -0.06069 -0.06069 2.81149 R8 2.71002 -0.10742 0.00000 -0.23813 -0.23813 2.47190 A1 1.91862 -0.00414 0.00000 -0.00925 -0.00925 1.90937 A2 1.91862 -0.00368 0.00000 -0.00731 -0.00733 1.91129 A3 1.90266 0.00060 0.00000 0.00068 0.00068 1.90334 A4 1.91824 -0.00507 0.00000 -0.00900 -0.00912 1.90912 A5 1.90273 0.00564 0.00000 0.01118 0.01113 1.91386 A6 1.90273 0.00688 0.00000 0.01414 0.01408 1.91681 A7 1.91216 0.00274 0.00000 0.01165 0.01161 1.92377 A8 1.93794 0.00112 0.00000 0.00461 0.00473 1.94267 A9 1.94743 0.01543 0.00000 0.02446 0.02444 1.97186 A10 1.88410 0.00085 0.00000 0.00101 0.00077 1.88487 A11 1.88514 -0.00785 0.00000 -0.01365 -0.01393 1.87121 A12 1.89522 -0.01307 0.00000 -0.02954 -0.02960 1.86562 A13 2.09710 -0.04776 0.00000 -0.09467 -0.09467 2.00244 D1 1.66932 -0.00240 0.00000 -0.00978 -0.00973 1.65959 D2 -2.53434 0.00110 0.00000 0.00177 0.00176 -2.53258 D3 -0.41743 -0.00417 0.00000 -0.01588 -0.01594 -0.43337 D4 -0.42521 -0.00110 0.00000 -0.00564 -0.00555 -0.43076 D5 1.65431 0.00240 0.00000 0.00592 0.00595 1.66026 D6 -2.51197 -0.00286 0.00000 -0.01173 -0.01175 -2.52372 D7 -2.51933 -0.00241 0.00000 -0.00981 -0.00978 -2.52911 D8 -0.43981 0.00109 0.00000 0.00174 0.00171 -0.43810 D9 1.67710 -0.00418 0.00000 -0.01591 -0.01599 1.66111 D10 0.16221 0.00181 0.00000 0.00674 0.00677 0.16898 D11 -1.94046 -0.00589 0.00000 -0.01371 -0.01343 -1.95389 D12 2.30375 0.00434 0.00000 0.00827 0.00795 2.31170 Item Value Threshold Converged? Maximum Force 0.107415 0.000450 NO RMS Force 0.033596 0.000300 NO Maximum Displacement 0.309137 0.001800 NO RMS Displacement 0.068393 0.001200 NO Predicted change in Energy=-4.394574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004822 0.012425 -0.005303 2 1 0 -0.357007 0.989394 0.001955 3 1 0 -0.346503 -0.483980 0.841431 4 1 0 -0.351920 -0.475213 -0.854504 5 6 0 1.510674 0.032809 -0.007563 6 1 0 1.895418 -0.061059 1.023797 7 1 0 1.922205 -0.801302 -0.602348 8 8 0 2.073834 1.287515 -0.575051 9 1 0 1.196122 2.233412 -0.789414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.038535 0.000000 3 H 1.039289 1.695777 0.000000 4 H 1.038947 1.696650 1.695966 0.000000 5 C 1.515634 2.098422 2.106410 2.108234 0.000000 6 H 2.162258 2.687198 2.288739 2.958051 1.104782 7 H 2.175327 2.960841 2.707808 2.311182 1.104023 8 O 2.504252 2.516108 3.317023 3.011576 1.487777 9 H 2.643838 2.141508 3.524708 3.120468 2.356456 6 7 8 9 6 H 0.000000 7 H 1.786903 0.000000 8 O 2.099238 2.094491 0.000000 9 H 3.006883 3.125968 1.308071 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 1.211605 0.272303 0.010851 2 1 0 0.975364 1.213541 -0.359035 3 1 0 1.951090 -0.155535 -0.580958 4 1 0 1.558283 0.359835 0.986332 5 6 0 -0.030078 -0.596359 -0.017387 6 1 0 -0.053377 -1.199323 -0.942825 7 1 0 -0.054584 -1.289206 0.841816 8 8 0 -1.291297 0.191598 0.026552 9 1 0 -1.135563 1.482237 -0.118532 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9684752 9.0714753 7.7342578 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.6989911465 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -153.988017424 A.U. after 13 cycles Convg = 0.3786D-08 -V/T = 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1742205536D-01 E2= -0.5530897795D-01 alpha-beta T2 = 0.1126342630D+00 E2= -0.3473907557D+00 beta-beta T2 = 0.1742205536D-01 E2= -0.5530897795D-01 ANorm= 0.1071204170D+01 E2 = -0.4580087116D+00 EUMP2 = -0.15444602613572D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.02D-03 Max=3.32D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.90D-03 Max=1.46D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.54D-04 Max=4.69D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.56D-04 Max=2.98D-03 LinEq1: Iter= 4 NonCon= 1 RMS=7.67D-05 Max=6.80D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=7.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.42D-06 Max=3.83D-05 LinEq1: Iter= 7 NonCon= 1 RMS=1.40D-06 Max=1.25D-05 LinEq1: Iter= 8 NonCon= 1 RMS=2.58D-07 Max=2.63D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.99D-08 Max=7.16D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-08 Max=1.06D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-09 Max=1.68D-08 LinEq1: Iter= 12 NonCon= 1 RMS=4.40D-10 Max=2.43D-09 LinEq1: Iter= 13 NonCon= 0 RMS=6.13D-11 Max=3.19D-10 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.040565685 -0.006272975 -0.003249160 2 1 -0.016675877 0.038886878 0.003401937 3 1 -0.017465953 -0.020461519 0.032842552 4 1 -0.017914144 -0.017010410 -0.034308165 5 6 0.008678792 0.029712476 -0.002826214 6 1 -0.000153695 0.002779524 -0.005866399 7 1 -0.000389365 0.007418761 0.001953808 8 8 -0.063487557 0.054016880 -0.015238310 9 1 0.066842114 -0.089069615 0.023289951 ------------------------------------------------------------------- Cartesian Forces: Max 0.089069615 RMS 0.032362938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.113075864 RMS 0.024952825 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= -4.79D-02 DEPred=-4.39D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10678604 RMS(Int)= 0.05361094 Iteration 2 RMS(Cart)= 0.02957015 RMS(Int)= 0.01874367 Iteration 3 RMS(Cart)= 0.01607586 RMS(Int)= 0.00063701 Iteration 4 RMS(Cart)= 0.00008951 RMS(Int)= 0.00063472 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96255 0.04226 0.14339 0.00000 0.14339 2.10594 R2 1.96397 0.04227 0.14704 0.00000 0.14704 2.11101 R3 1.96332 0.04201 0.14575 0.00000 0.14575 2.10907 R4 2.86413 0.01155 0.05909 0.00000 0.05909 2.92322 R5 2.08774 -0.00577 -0.02424 0.00000 -0.02424 2.06349 R6 2.08630 -0.00680 -0.02849 0.00000 -0.02849 2.05781 R7 2.81149 -0.03136 -0.12138 0.00000 -0.12138 2.69011 R8 2.47190 -0.11308 -0.47626 0.00000 -0.47626 1.99564 A1 1.90937 -0.00361 -0.01849 0.00000 -0.01848 1.89089 A2 1.91129 -0.00302 -0.01465 0.00000 -0.01474 1.89655 A3 1.90334 0.00158 0.00135 0.00000 0.00131 1.90465 A4 1.90912 -0.00356 -0.01823 0.00000 -0.01887 1.89025 A5 1.91386 0.00386 0.02225 0.00000 0.02191 1.93577 A6 1.91681 0.00472 0.02815 0.00000 0.02777 1.94458 A7 1.92377 0.00060 0.02321 0.00000 0.02291 1.94668 A8 1.94267 -0.00039 0.00946 0.00000 0.01013 1.95281 A9 1.97186 0.00898 0.04887 0.00000 0.04866 2.02052 A10 1.88487 0.00064 0.00153 0.00000 0.00009 1.88495 A11 1.87121 -0.00322 -0.02786 0.00000 -0.02943 1.84178 A12 1.86562 -0.00717 -0.05919 0.00000 -0.05942 1.80620 A13 2.00244 -0.03100 -0.18934 0.00000 -0.18934 1.81310 D1 1.65959 -0.00130 -0.01946 0.00000 -0.01914 1.64045 D2 -2.53258 -0.00036 0.00353 0.00000 0.00347 -2.52911 D3 -0.43337 -0.00362 -0.03187 0.00000 -0.03221 -0.46558 D4 -0.43076 -0.00018 -0.01110 0.00000 -0.01058 -0.44134 D5 1.66026 0.00076 0.01189 0.00000 0.01203 1.67229 D6 -2.52372 -0.00250 -0.02351 0.00000 -0.02365 -2.54737 D7 -2.52911 -0.00115 -0.01956 0.00000 -0.01936 -2.54847 D8 -0.43810 -0.00021 0.00343 0.00000 0.00325 -0.43485 D9 1.66111 -0.00347 -0.03197 0.00000 -0.03243 1.62868 D10 0.16898 0.00168 0.01355 0.00000 0.01374 0.18272 D11 -1.95389 -0.00247 -0.02686 0.00000 -0.02515 -1.97904 D12 2.31170 0.00186 0.01590 0.00000 0.01400 2.32570 Item Value Threshold Converged? Maximum Force 0.113076 0.000450 NO RMS Force 0.024953 0.000300 NO Maximum Displacement 0.576261 0.001800 NO RMS Displacement 0.131895 0.001200 NO Predicted change in Energy=-6.320940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018418 0.030866 -0.013626 2 1 0 -0.429661 1.066344 0.010556 3 1 0 -0.387903 -0.515227 0.888136 4 1 0 -0.408888 -0.487403 -0.921674 5 6 0 1.526943 0.099291 -0.022971 6 1 0 1.937555 0.025553 0.986149 7 1 0 1.964901 -0.696585 -0.623454 8 8 0 2.090642 1.282692 -0.578204 9 1 0 1.262827 1.928468 -0.691913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114415 0.000000 3 H 1.117100 1.809215 0.000000 4 H 1.116074 1.812075 1.810145 0.000000 5 C 1.546903 2.182800 2.207801 2.213441 0.000000 6 H 2.196681 2.763827 2.389521 3.067361 1.091953 7 H 2.198779 3.040364 2.802407 2.401576 1.088947 8 O 2.516734 2.597186 3.394975 3.082022 1.423544 9 H 2.388002 2.025151 3.345611 2.946838 1.965484 6 7 8 9 6 H 0.000000 7 H 1.764384 0.000000 8 O 2.012718 1.983783 0.000000 9 H 2.625306 2.718178 1.056046 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 -1.239087 -0.213596 0.009671 2 1 0 -1.084847 -1.229267 -0.422236 3 1 0 -2.012583 0.313791 -0.599820 4 1 0 -1.627514 -0.323171 1.050218 5 6 0 0.102292 0.556492 -0.014340 6 1 0 0.196169 1.170155 -0.912653 7 1 0 0.211859 1.208066 0.851254 8 8 0 1.277400 -0.246114 0.023378 9 1 0 0.918486 -1.228035 -0.125776 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6786420 8.9394489 7.8222853 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.6094796410 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.053732040 A.U. after 14 cycles Convg = 0.3769D-08 -V/T = 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1659984721D-01 E2= -0.5421777189D-01 alpha-beta T2 = 0.1052302429D+00 E2= -0.3390636480D+00 beta-beta T2 = 0.1659984721D-01 E2= -0.5421777189D-01 ANorm= 0.1066972323D+01 E2 = -0.4474991917D+00 EUMP2 = -0.15450123123141D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.36D-03 Max=2.53D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.80D-03 Max=1.26D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=2.67D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.22D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=2.20D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.48D-06 Max=2.96D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=6.47D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.75D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-07 Max=8.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=2.11D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 1 RMS=4.48D-09 Max=2.21D-08 LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-10 Max=3.71D-09 LinEq1: Iter= 12 NonCon= 0 RMS=7.82D-11 Max=3.20D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000361801 -0.003137547 -0.002428507 2 1 0.001575802 -0.012363063 0.002240619 3 1 0.004548534 0.007711992 -0.013332307 4 1 0.004288080 0.009410692 0.011821846 5 6 0.002593474 -0.005258309 0.004054777 6 1 -0.004124304 -0.004872689 0.005266472 7 1 -0.003189708 -0.009658473 0.002479730 8 8 -0.059583617 0.050024368 -0.015166874 9 1 0.053529936 -0.031856970 0.005064243 ------------------------------------------------------------------- Cartesian Forces: Max 0.059583617 RMS 0.020274416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061987051 RMS 0.012968186 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.04534 0.05579 0.05771 Eigenvalues --- 0.05992 0.10819 0.12496 0.14089 0.15974 Eigenvalues --- 0.16000 0.16000 0.17684 0.22622 0.31545 Eigenvalues --- 0.32420 0.32465 0.33429 0.42782 0.47620 Eigenvalues --- 0.476261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75634817D-02 EMin= 2.29971969D-03 Quartic linear search produced a step of 0.15127. Iteration 1 RMS(Cart)= 0.04316556 RMS(Int)= 0.03627714 Iteration 2 RMS(Cart)= 0.02990543 RMS(Int)= 0.00167295 Iteration 3 RMS(Cart)= 0.00128911 RMS(Int)= 0.00074611 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00074611 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10594 -0.01202 0.02169 -0.03131 -0.00962 2.09632 R2 2.11101 -0.01604 0.02224 -0.04003 -0.01778 2.09323 R3 2.10907 -0.01549 0.02205 -0.03880 -0.01675 2.09232 R4 2.92322 -0.01085 0.00894 -0.03696 -0.02802 2.89521 R5 2.06349 0.00365 -0.00367 0.01290 0.00923 2.07273 R6 2.05781 0.00441 -0.00431 0.01558 0.01127 2.06908 R7 2.69011 0.01665 -0.01836 0.06463 0.04626 2.73637 R8 1.99564 -0.06199 -0.07205 -0.33267 -0.40472 1.59092 A1 1.89089 -0.00270 -0.00280 -0.01553 -0.01832 1.87257 A2 1.89655 -0.00221 -0.00223 -0.00900 -0.01138 1.88517 A3 1.90465 0.00397 0.00020 0.02249 0.02261 1.92726 A4 1.89025 -0.00041 -0.00285 0.00045 -0.00247 1.88778 A5 1.93577 0.00015 0.00331 -0.00285 0.00043 1.93620 A6 1.94458 0.00099 0.00420 0.00350 0.00758 1.95216 A7 1.94668 -0.00311 0.00347 -0.03665 -0.03338 1.91329 A8 1.95281 -0.00386 0.00153 -0.03966 -0.03828 1.91453 A9 2.02052 -0.00987 0.00736 -0.04181 -0.03413 1.98639 A10 1.88495 0.00031 0.00001 -0.00643 -0.00943 1.87552 A11 1.84178 0.00940 -0.00445 0.06788 0.06273 1.90451 A12 1.80620 0.00891 -0.00899 0.06952 0.05981 1.86601 A13 1.81310 0.01565 -0.02864 0.11594 0.08730 1.90040 D1 1.64045 0.00089 -0.00290 0.00084 -0.00237 1.63808 D2 -2.52911 -0.00362 0.00052 -0.06125 -0.06049 -2.58960 D3 -0.46558 -0.00185 -0.00487 -0.02963 -0.03454 -0.50012 D4 -0.44134 0.00161 -0.00160 0.00751 0.00566 -0.43568 D5 1.67229 -0.00290 0.00182 -0.05458 -0.05247 1.61982 D6 -2.54737 -0.00113 -0.00358 -0.02296 -0.02652 -2.57389 D7 -2.54847 0.00136 -0.00293 0.00652 0.00334 -2.54513 D8 -0.43485 -0.00316 0.00049 -0.05557 -0.05478 -0.48963 D9 1.62868 -0.00139 -0.00491 -0.02394 -0.02883 1.59985 D10 0.18272 0.00125 0.00208 0.03350 0.03562 0.21835 D11 -1.97904 0.00455 -0.00380 0.05624 0.05436 -1.92468 D12 2.32570 -0.00300 0.00212 0.00924 0.00938 2.33508 Item Value Threshold Converged? Maximum Force 0.061987 0.000450 NO RMS Force 0.012968 0.000300 NO Maximum Displacement 0.232099 0.001800 NO RMS Displacement 0.060301 0.001200 NO Predicted change in Energy=-1.924758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009261 0.026295 -0.011766 2 1 0 -0.460140 1.038541 0.039880 3 1 0 -0.362124 -0.536883 0.874403 4 1 0 -0.399257 -0.476398 -0.917919 5 6 0 1.519744 0.122186 -0.026288 6 1 0 1.904397 0.029118 0.996666 7 1 0 1.935820 -0.705273 -0.610261 8 8 0 2.023172 1.346689 -0.612746 9 1 0 1.385649 1.889726 -0.698970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109325 0.000000 3 H 1.107690 1.785496 0.000000 4 H 1.107209 1.793356 1.793727 0.000000 5 C 1.532077 2.182665 2.187931 2.199062 0.000000 6 H 2.163107 2.743249 2.339321 3.037763 1.096839 7 H 2.162575 3.033842 2.741009 2.366352 1.094912 8 O 2.497078 2.586061 3.383651 3.047119 1.448026 9 H 2.427014 2.162719 3.379148 2.971930 1.895964 6 7 8 9 6 H 0.000000 7 H 1.767069 0.000000 8 O 2.083341 2.053822 0.000000 9 H 2.570242 2.654162 0.841878 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 -1.220840 -0.237118 0.008704 2 1 0 -1.068425 -1.232635 -0.456394 3 1 0 -2.013237 0.278223 -0.568797 4 1 0 -1.592115 -0.394215 1.039910 5 6 0 0.082664 0.567696 -0.011619 6 1 0 0.108529 1.204488 -0.904303 7 1 0 0.123734 1.225672 0.862574 8 8 0 1.276164 -0.251604 0.021298 9 1 0 1.061257 -1.052173 -0.125883 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5439256 9.0315822 7.8793770 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5614310492 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.051599044 A.U. after 12 cycles Convg = 0.4866D-08 -V/T = 2.0008 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1584279458D-01 E2= -0.5299382350D-01 alpha-beta T2 = 0.1000169463D+00 E2= -0.3313085771D+00 beta-beta T2 = 0.1584279458D-01 E2= -0.5299382350D-01 ANorm= 0.1063815085D+01 E2 = -0.4372962241D+00 EUMP2 = -0.15448889526780D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=2.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.99D-04 Max=2.28D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-04 Max=9.95D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=9.67D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-06 Max=2.69D-05 LinEq1: Iter= 6 NonCon= 1 RMS=6.50D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.32D-07 Max=7.43D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.68D-08 Max=1.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=6.16D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.19D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-10 Max=1.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.77D-11 Max=2.52D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.007651328 0.001324980 -0.002341627 2 1 0.002665900 -0.008813825 0.001570657 3 1 0.003070952 0.004013439 -0.008677730 4 1 0.002877638 0.006362125 0.007343696 5 6 0.002405219 0.006620592 -0.002845954 6 1 0.001131501 0.003005394 -0.000954227 7 1 0.001323218 0.000947900 0.001640368 8 8 0.146786844 -0.142412920 0.023170705 9 1 -0.152609944 0.128952316 -0.018905889 ------------------------------------------------------------------- Cartesian Forces: Max 0.152609944 RMS 0.055468201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.200680238 RMS 0.035181193 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 2 4 3 DE= 1.23D-02 DEPred=-1.92D-02 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.52D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00763 0.04730 0.05689 0.05864 Eigenvalues --- 0.05981 0.11610 0.13956 0.15899 0.15998 Eigenvalues --- 0.16000 0.17144 0.22109 0.31213 0.32019 Eigenvalues --- 0.32447 0.32482 0.39341 0.47576 0.47621 Eigenvalues --- 0.646991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52165153D-02 EMin= 2.30397868D-03 Quartic linear search produced a step of -0.55698. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03399064 RMS(Int)= 0.00638047 Iteration 2 RMS(Cart)= 0.00538727 RMS(Int)= 0.00038540 Iteration 3 RMS(Cart)= 0.00003139 RMS(Int)= 0.00038401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09632 -0.00905 0.00536 -0.01125 -0.00590 2.09042 R2 2.09323 -0.00996 0.00990 -0.01409 -0.00418 2.08905 R3 2.09232 -0.00991 0.00933 -0.01372 -0.00439 2.08793 R4 2.89521 -0.00116 0.01560 -0.01112 0.00448 2.89969 R5 2.07273 -0.00075 -0.00514 0.00295 -0.00219 2.07054 R6 2.06908 -0.00109 -0.00628 0.00348 -0.00280 2.06629 R7 2.73637 -0.01513 -0.02577 0.00743 -0.01834 2.71803 R8 1.59092 0.20068 0.22542 0.01114 0.23656 1.82748 A1 1.87257 -0.00089 0.01020 -0.01106 -0.00086 1.87171 A2 1.88517 -0.00091 0.00634 -0.00468 0.00173 1.88691 A3 1.92726 0.00144 -0.01259 0.01050 -0.00206 1.92520 A4 1.88778 -0.00013 0.00138 -0.00051 0.00087 1.88865 A5 1.93620 -0.00017 -0.00024 -0.00030 -0.00054 1.93566 A6 1.95216 0.00055 -0.00422 0.00507 0.00089 1.95305 A7 1.91329 0.00291 0.01859 -0.01303 0.00565 1.91894 A8 1.91453 0.00235 0.02132 -0.01928 0.00217 1.91670 A9 1.98639 -0.00413 0.01901 -0.01314 0.00568 1.99208 A10 1.87552 -0.00095 0.00525 -0.01093 -0.00411 1.87141 A11 1.90451 -0.00008 -0.03494 0.03188 -0.00279 1.90172 A12 1.86601 -0.00005 -0.03331 0.02538 -0.00755 1.85846 A13 1.90040 -0.00220 -0.04862 0.03035 -0.01828 1.88212 D1 1.63808 -0.00224 0.00132 -0.04979 -0.04828 1.58980 D2 -2.58960 -0.00028 0.03369 -0.08221 -0.04863 -2.63824 D3 -0.50012 -0.00142 0.01924 -0.07221 -0.05297 -0.55309 D4 -0.43568 -0.00195 -0.00315 -0.04257 -0.04556 -0.48124 D5 1.61982 0.00001 0.02922 -0.07499 -0.04591 1.57391 D6 -2.57389 -0.00113 0.01477 -0.06499 -0.05025 -2.62413 D7 -2.54513 -0.00204 -0.00186 -0.04519 -0.04690 -2.59203 D8 -0.48963 -0.00009 0.03051 -0.07760 -0.04725 -0.53688 D9 1.59985 -0.00122 0.01606 -0.06760 -0.05159 1.54826 D10 0.21835 0.00077 -0.01984 0.08621 0.06635 0.28470 D11 -1.92468 -0.00007 -0.03028 0.08840 0.05713 -1.86755 D12 2.33508 0.00111 -0.00522 0.07154 0.06731 2.40239 Item Value Threshold Converged? Maximum Force 0.200680 0.000450 NO RMS Force 0.035181 0.000300 NO Maximum Displacement 0.112738 0.001800 NO RMS Displacement 0.038105 0.001200 NO Predicted change in Energy=-1.781397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005697 0.027553 -0.014729 2 1 0 -0.444965 1.040148 0.058646 3 1 0 -0.364817 -0.549361 0.857212 4 1 0 -0.397074 -0.451107 -0.930414 5 6 0 1.526458 0.111052 -0.022617 6 1 0 1.909881 0.041414 1.001421 7 1 0 1.940824 -0.732445 -0.581552 8 8 0 2.047399 1.302837 -0.636648 9 1 0 1.325991 1.943909 -0.698318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106204 0.000000 3 H 1.105477 1.780637 0.000000 4 H 1.104885 1.790076 1.790614 0.000000 5 C 1.534449 2.180902 2.187959 2.200022 0.000000 6 H 2.168454 2.726095 2.354583 3.049034 1.095681 7 H 2.165139 3.040383 2.723884 2.380467 1.093432 8 O 2.495663 2.600830 3.388368 3.022924 1.438320 9 H 2.431687 2.127454 3.390412 2.959548 1.963701 6 7 8 9 6 H 0.000000 7 H 1.762277 0.000000 8 O 2.072045 2.038815 0.000000 9 H 2.617160 2.748549 0.967060 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 -1.221172 -0.232445 0.012958 2 1 0 -1.084313 -1.213218 -0.480034 3 1 0 -2.021817 0.299716 -0.532801 4 1 0 -1.568601 -0.412866 1.046162 5 6 0 0.088147 0.567043 -0.019230 6 1 0 0.122963 1.191221 -0.919066 7 1 0 0.133793 1.238503 0.842543 8 8 0 1.274383 -0.244696 0.032639 9 1 0 1.021069 -1.153376 -0.180287 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2318465 9.0514191 7.8820227 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9985166007 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.067576674 A.U. after 13 cycles Convg = 0.1931D-08 -V/T = 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1626672245D-01 E2= -0.5372701080D-01 alpha-beta T2 = 0.1025770788D+00 E2= -0.3355652205D+00 beta-beta T2 = 0.1626672245D-01 E2= -0.5372701080D-01 ANorm= 0.1065415658D+01 E2 = -0.4430192421D+00 EUMP2 = -0.15451059591575D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-03 Max=2.71D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.45D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.74D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-05 Max=1.36D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.64D-06 Max=3.19D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.57D-07 Max=3.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.57D-07 Max=1.44D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.46D-08 Max=4.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-08 Max=7.08D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.87D-09 Max=1.66D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-10 Max=2.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.91D-11 Max=2.72D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.003855781 -0.000253263 -0.001606796 2 1 0.001966278 -0.006810308 0.001449395 3 1 0.002620662 0.003157156 -0.007376312 4 1 0.002695585 0.005569388 0.006088574 5 6 -0.001503423 0.002367378 -0.000225861 6 1 0.000038409 0.002013636 0.001131552 7 1 0.001040155 -0.000553546 0.000818601 8 8 -0.001371299 -0.007448857 -0.001778121 9 1 -0.001630586 0.001958416 0.001498968 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448857 RMS 0.003339108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008413592 RMS 0.002857092 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 3 5 DE= -9.36D-03 DEPred=-1.78D-02 R= 5.26D-01 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.2426D-01 1.0932D+00 Trust test= 5.26D-01 RLast= 3.64D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00716 0.04676 0.05684 0.05883 Eigenvalues --- 0.06035 0.12074 0.13983 0.15923 0.15999 Eigenvalues --- 0.16000 0.17926 0.22153 0.30789 0.32405 Eigenvalues --- 0.32467 0.33667 0.39183 0.42582 0.47598 Eigenvalues --- 0.476231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28299669D-03 EMin= 2.24961284D-03 Quartic linear search produced a step of 0.05701. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.05065688 RMS(Int)= 0.00323188 Iteration 2 RMS(Cart)= 0.00370069 RMS(Int)= 0.00004887 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00004456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09042 -0.00692 -0.00088 -0.01684 -0.01772 2.07270 R2 2.08905 -0.00832 -0.00125 -0.01965 -0.02091 2.06814 R3 2.08793 -0.00841 -0.00121 -0.01985 -0.02105 2.06688 R4 2.89969 -0.00352 -0.00134 -0.01123 -0.01257 2.88712 R5 2.07054 0.00094 0.00040 0.00306 0.00347 2.07400 R6 2.06629 0.00040 0.00048 0.00145 0.00194 2.06822 R7 2.71803 -0.00552 0.00159 -0.01693 -0.01534 2.70269 R8 1.82748 0.00242 -0.00959 0.00229 -0.00730 1.82018 A1 1.87171 -0.00068 -0.00109 -0.00443 -0.00552 1.86619 A2 1.88691 -0.00062 -0.00055 -0.00325 -0.00381 1.88310 A3 1.92520 0.00114 0.00117 0.00613 0.00730 1.93250 A4 1.88865 0.00003 -0.00009 0.00099 0.00090 1.88955 A5 1.93566 -0.00001 -0.00001 -0.00031 -0.00031 1.93535 A6 1.95305 0.00008 0.00048 0.00049 0.00096 1.95401 A7 1.91894 0.00099 -0.00158 0.00906 0.00748 1.92642 A8 1.91670 0.00113 -0.00206 0.00439 0.00221 1.91891 A9 1.99208 -0.00282 -0.00162 -0.01388 -0.01551 1.97657 A10 1.87141 -0.00021 -0.00077 0.00542 0.00450 1.87591 A11 1.90172 0.00105 0.00342 0.00555 0.00899 1.91071 A12 1.85846 -0.00004 0.00298 -0.00997 -0.00709 1.85138 A13 1.88212 -0.00067 0.00394 -0.00451 -0.00057 1.88155 D1 1.58980 -0.00155 -0.00289 -0.10826 -0.11119 1.47861 D2 -2.63824 -0.00053 -0.00622 -0.09359 -0.09980 -2.73804 D3 -0.55309 -0.00165 -0.00499 -0.11248 -0.11745 -0.67055 D4 -0.48124 -0.00142 -0.00227 -0.10647 -0.10878 -0.59002 D5 1.57391 -0.00041 -0.00561 -0.09180 -0.09740 1.47651 D6 -2.62413 -0.00153 -0.00438 -0.11070 -0.11505 -2.73918 D7 -2.59203 -0.00150 -0.00248 -0.10786 -0.11037 -2.70240 D8 -0.53688 -0.00049 -0.00582 -0.09319 -0.09899 -0.63587 D9 1.54826 -0.00161 -0.00458 -0.11208 -0.11664 1.43162 D10 0.28470 0.00111 0.00581 0.16862 0.17437 0.45908 D11 -1.86755 0.00101 0.00636 0.16239 0.16882 -1.69873 D12 2.40239 0.00076 0.00437 0.15853 0.16289 2.56528 Item Value Threshold Converged? Maximum Force 0.008414 0.000450 NO RMS Force 0.002857 0.000300 NO Maximum Displacement 0.131689 0.001800 NO RMS Displacement 0.050689 0.001200 NO Predicted change in Energy=-1.576281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003592 0.027823 -0.017656 2 1 0 -0.447097 1.023093 0.107904 3 1 0 -0.359013 -0.586742 0.815247 4 1 0 -0.391213 -0.397929 -0.947582 5 6 0 1.521876 0.112114 -0.020232 6 1 0 1.906848 0.102605 1.007506 7 1 0 1.942881 -0.755919 -0.537061 8 8 0 2.022540 1.262802 -0.706335 9 1 0 1.344771 1.946154 -0.668792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096825 0.000000 3 H 1.094413 1.760586 0.000000 4 H 1.093744 1.771010 1.773204 0.000000 5 C 1.527798 2.173284 2.173515 2.186329 0.000000 6 H 2.169408 2.682842 2.376192 3.058429 1.097515 7 H 2.161664 3.048419 2.675083 2.396806 1.094457 8 O 2.470762 2.611428 3.377546 2.939801 1.430204 9 H 2.433528 2.160113 3.394232 2.930203 1.953382 6 7 8 9 6 H 0.000000 7 H 1.767498 0.000000 8 O 2.072847 2.027371 0.000000 9 H 2.554326 2.770612 0.963198 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 -1.211225 -0.232304 0.018507 2 1 0 -1.111452 -1.168764 -0.543732 3 1 0 -2.031962 0.328385 -0.439489 4 1 0 -1.498372 -0.484568 1.043292 5 6 0 0.089042 0.568412 -0.029733 6 1 0 0.130167 1.175724 -0.942980 7 1 0 0.137784 1.252976 0.822812 8 8 0 1.259249 -0.249777 0.051914 9 1 0 1.032947 -1.122184 -0.287857 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1778844 9.2032206 8.0087096 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4411649442 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.070338532 A.U. after 11 cycles Convg = 0.5701D-08 -V/T = 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1621471298D-01 E2= -0.5373864689D-01 alpha-beta T2 = 0.1018581130D+00 E2= -0.3348897778D+00 beta-beta T2 = 0.1621471298D-01 E2= -0.5373864689D-01 ANorm= 0.1065029361D+01 E2 = -0.4423670715D+00 EUMP2 = -0.15451270560343D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.23D-03 Max=2.59D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.27D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=8.90D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.51D-05 Max=1.36D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-06 Max=2.91D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.99D-07 Max=3.95D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-08 Max=5.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=7.64D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.75D-09 Max=1.66D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-10 Max=1.73D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.77D-11 Max=2.82D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000488537 -0.000591110 -0.000231905 2 1 0.000679163 -0.000627127 0.001563111 3 1 0.000400982 -0.001103181 -0.001449377 4 1 0.000895203 0.002039366 -0.000100966 5 6 -0.001263053 0.001028263 0.000256379 6 1 -0.000829905 0.001053955 0.000821825 7 1 0.000812936 0.000229486 0.001734109 8 8 0.003850758 -0.007313974 -0.005007529 9 1 -0.004057546 0.005284322 0.002414353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313974 RMS 0.002471448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006698285 RMS 0.001483873 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= -2.11D-03 DEPred=-1.58D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 7.1352D-01 1.3211D+00 Trust test= 1.34D+00 RLast= 4.40D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Linear search step of 0.750 exceeds DXMaxT= 0.714 but not scaled. Quartic linear search produced a step of 1.70331. Iteration 1 RMS(Cart)= 0.08293511 RMS(Int)= 0.02737397 Iteration 2 RMS(Cart)= 0.02329716 RMS(Int)= 0.00113287 Iteration 3 RMS(Cart)= 0.00100423 RMS(Int)= 0.00013821 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00013820 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00066 -0.03019 0.00000 -0.03019 2.04251 R2 2.06814 -0.00061 -0.03561 0.00000 -0.03561 2.03253 R3 2.06688 -0.00103 -0.03586 0.00000 -0.03586 2.03102 R4 2.88712 -0.00147 -0.02141 0.00000 -0.02141 2.86571 R5 2.07400 0.00047 0.00590 0.00000 0.00590 2.07991 R6 2.06822 -0.00069 0.00330 0.00000 0.00330 2.07153 R7 2.70269 -0.00046 -0.02612 0.00000 -0.02612 2.67657 R8 1.82018 0.00670 -0.01243 0.00000 -0.01243 1.80775 A1 1.86619 0.00030 -0.00940 0.00000 -0.00939 1.85679 A2 1.88310 0.00053 -0.00649 0.00000 -0.00653 1.87657 A3 1.93250 -0.00045 0.01243 0.00000 0.01242 1.94492 A4 1.88955 0.00044 0.00153 0.00000 0.00153 1.89108 A5 1.93535 0.00012 -0.00054 0.00000 -0.00053 1.93481 A6 1.95401 -0.00087 0.00164 0.00000 0.00162 1.95562 A7 1.92642 -0.00042 0.01274 0.00000 0.01280 1.93922 A8 1.91891 0.00060 0.00377 0.00000 0.00328 1.92219 A9 1.97657 -0.00027 -0.02641 0.00000 -0.02652 1.95005 A10 1.87591 -0.00014 0.00766 0.00000 0.00756 1.88347 A11 1.91071 0.00109 0.01532 0.00000 0.01553 1.92623 A12 1.85138 -0.00086 -0.01207 0.00000 -0.01237 1.83901 A13 1.88155 -0.00072 -0.00097 0.00000 -0.00097 1.88058 D1 1.47861 -0.00067 -0.18939 0.00000 -0.18948 1.28913 D2 -2.73804 -0.00073 -0.16999 0.00000 -0.17001 -2.90805 D3 -0.67055 -0.00158 -0.20006 0.00000 -0.19999 -0.87054 D4 -0.59002 -0.00084 -0.18529 0.00000 -0.18537 -0.77539 D5 1.47651 -0.00090 -0.16590 0.00000 -0.16590 1.31061 D6 -2.73918 -0.00175 -0.19597 0.00000 -0.19588 -2.93506 D7 -2.70240 -0.00089 -0.18800 0.00000 -0.18807 -2.89047 D8 -0.63587 -0.00095 -0.16861 0.00000 -0.16860 -0.80447 D9 1.43162 -0.00180 -0.19867 0.00000 -0.19858 1.23304 D10 0.45908 0.00134 0.29701 0.00000 0.29671 0.75579 D11 -1.69873 0.00126 0.28755 0.00000 0.28754 -1.41119 D12 2.56528 0.00135 0.27745 0.00000 0.27777 2.84304 Item Value Threshold Converged? Maximum Force 0.006698 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.202956 0.001800 NO RMS Displacement 0.087800 0.001200 NO Predicted change in Energy=-2.326662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004225 0.024559 -0.019969 2 1 0 -0.460190 0.980438 0.195965 3 1 0 -0.347735 -0.654173 0.740408 4 1 0 -0.385031 -0.308733 -0.968141 5 6 0 1.509300 0.118912 -0.015707 6 1 0 1.897946 0.209165 1.010068 7 1 0 1.944779 -0.782055 -0.463234 8 8 0 1.969884 1.194620 -0.813735 9 1 0 1.413272 1.951268 -0.632656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080850 0.000000 3 H 1.075569 1.726562 0.000000 4 H 1.074768 1.738606 1.743519 0.000000 5 C 1.516470 2.160076 2.148942 2.162984 0.000000 6 H 2.171016 2.611213 2.420982 3.064884 1.100639 7 H 2.155395 3.053654 2.592437 2.430428 1.096204 8 O 2.428212 2.640195 3.347350 2.798131 1.416380 9 H 2.469188 2.266933 3.431438 2.907584 1.935814 6 7 8 9 6 H 0.000000 7 H 1.776325 0.000000 8 O 2.074260 2.007667 0.000000 9 H 2.443026 2.789670 0.956620 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 -1.195732 -0.233187 0.024075 2 1 0 -1.169737 -1.077534 -0.650194 3 1 0 -2.037357 0.366853 -0.273363 4 1 0 -1.383430 -0.613449 1.011646 5 6 0 0.089561 0.568866 -0.042361 6 1 0 0.141991 1.157397 -0.970956 7 1 0 0.143491 1.265796 0.802058 8 8 0 1.231663 -0.259663 0.081237 9 1 0 1.088765 -1.035837 -0.459371 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1428681 9.4480606 8.2321444 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.1913860242 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.073261927 A.U. after 12 cycles Convg = 0.9803D-08 -V/T = 2.0014 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1611850584D-01 E2= -0.5374671902D-01 alpha-beta T2 = 0.1006595679D+00 E2= -0.3337522463D+00 beta-beta T2 = 0.1611850584D-01 E2= -0.5374671902D-01 ANorm= 0.1064376146D+01 E2 = -0.4412456843D+00 EUMP2 = -0.15451450761163D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=9.67D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=2.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=7.78D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-05 Max=1.42D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.60D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=3.74D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.94D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.31D-08 Max=6.60D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=9.23D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-09 Max=1.60D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-10 Max=1.91D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.58D-11 Max=2.74D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.005404580 -0.000248889 0.003886258 2 1 -0.002115903 0.010374096 0.003012283 3 1 -0.003977986 -0.010192103 0.008490161 4 1 -0.002088420 -0.003144908 -0.012239395 5 6 -0.000528951 -0.002755097 0.000507014 6 1 -0.001765584 -0.000505247 -0.000097370 7 1 0.000161742 0.001369991 0.003044390 8 8 0.012293089 -0.006670886 -0.011058055 9 1 -0.007382568 0.011773042 0.004454713 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293089 RMS 0.006309668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014450798 RMS 0.005059336 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00456 0.04879 0.05622 0.05814 Eigenvalues --- 0.06136 0.11850 0.13765 0.15935 0.15996 Eigenvalues --- 0.16245 0.17841 0.22764 0.32160 0.32466 Eigenvalues --- 0.32629 0.34170 0.39450 0.47439 0.47600 Eigenvalues --- 0.520921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06019991D-03 EMin= 1.64295810D-03 Quartic linear search produced a step of 0.06138. Iteration 1 RMS(Cart)= 0.05746705 RMS(Int)= 0.01581082 Iteration 2 RMS(Cart)= 0.01369380 RMS(Int)= 0.00038894 Iteration 3 RMS(Cart)= 0.00032681 RMS(Int)= 0.00005910 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 0.01067 -0.00185 0.01608 0.01423 2.05674 R2 2.03253 0.01370 -0.00219 0.02019 0.01800 2.05053 R3 2.03102 0.01251 -0.00220 0.01819 0.01599 2.04700 R4 2.86571 0.00296 -0.00131 0.00422 0.00290 2.86862 R5 2.07991 -0.00076 0.00036 -0.00091 -0.00055 2.07936 R6 2.07153 -0.00230 0.00020 -0.00536 -0.00516 2.06637 R7 2.67657 0.00919 -0.00160 0.02076 0.01915 2.69572 R8 1.80775 0.01445 -0.00076 0.02876 0.02800 1.83575 A1 1.85679 0.00176 -0.00058 0.01141 0.01086 1.86765 A2 1.87657 0.00271 -0.00040 0.00808 0.00750 1.88407 A3 1.94492 -0.00297 0.00076 -0.01261 -0.01192 1.93300 A4 1.89108 0.00114 0.00009 0.00525 0.00537 1.89644 A5 1.93481 0.00089 -0.00003 0.00648 0.00647 1.94129 A6 1.95562 -0.00314 0.00010 -0.01673 -0.01671 1.93891 A7 1.93922 -0.00261 0.00079 -0.01141 -0.01075 1.92847 A8 1.92219 -0.00023 0.00020 -0.00234 -0.00219 1.92000 A9 1.95005 0.00445 -0.00163 0.01554 0.01389 1.96393 A10 1.88347 -0.00007 0.00046 -0.00983 -0.00943 1.87404 A11 1.92623 0.00011 0.00095 0.01369 0.01465 1.94089 A12 1.83901 -0.00172 -0.00076 -0.00619 -0.00694 1.83207 A13 1.88058 -0.00071 -0.00006 -0.00399 -0.00405 1.87653 D1 1.28913 0.00092 -0.01163 -0.06588 -0.07761 1.21153 D2 -2.90805 -0.00098 -0.01043 -0.08698 -0.09744 -3.00549 D3 -0.87054 -0.00054 -0.01227 -0.08662 -0.09894 -0.96947 D4 -0.77539 0.00005 -0.01138 -0.07626 -0.08768 -0.86308 D5 1.31061 -0.00186 -0.01018 -0.09736 -0.10752 1.20309 D6 -2.93506 -0.00141 -0.01202 -0.09701 -0.10901 -3.04407 D7 -2.89047 0.00013 -0.01154 -0.07599 -0.08752 -2.97799 D8 -0.80447 -0.00177 -0.01035 -0.09709 -0.10736 -0.91183 D9 1.23304 -0.00133 -0.01219 -0.09673 -0.10885 1.12419 D10 0.75579 0.00075 0.01821 0.23016 0.24846 1.00425 D11 -1.41119 0.00086 0.01765 0.22372 0.24125 -1.16993 D12 2.84304 0.00183 0.01705 0.23197 0.24904 3.09209 Item Value Threshold Converged? Maximum Force 0.014451 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.223629 0.001800 NO RMS Displacement 0.066838 0.001200 NO Predicted change in Energy=-1.923046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020654 0.005795 -0.012897 2 1 0 -0.485053 0.955474 0.245972 3 1 0 -0.348623 -0.719394 0.724647 4 1 0 -0.394193 -0.294663 -0.984276 5 6 0 1.492031 0.132247 -0.024537 6 1 0 1.874731 0.272734 0.997507 7 1 0 1.941021 -0.783749 -0.418299 8 8 0 1.947129 1.168487 -0.892891 9 1 0 1.531611 1.997070 -0.602225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088380 0.000000 3 H 1.085096 1.747262 0.000000 4 H 1.083228 1.756306 1.761502 0.000000 5 C 1.518006 2.158644 2.162077 2.158979 0.000000 6 H 2.164408 2.568954 2.449914 3.065521 1.100350 7 H 2.153114 3.058102 2.559871 2.452093 1.093475 8 O 2.449166 2.694048 3.383933 2.762417 1.426516 9 H 2.592684 2.423076 3.560203 3.017735 1.952654 6 7 8 9 6 H 0.000000 7 H 1.767783 0.000000 8 O 2.093136 2.009105 0.000000 9 H 2.377017 2.816807 0.971438 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 1.208015 -0.239720 -0.024222 2 1 0 1.205111 -1.042520 0.710676 3 1 0 2.069921 0.383673 0.190097 4 1 0 1.336739 -0.684188 -1.003641 5 6 0 -0.080244 0.560003 0.047710 6 1 0 -0.121612 1.140593 0.981506 7 1 0 -0.125742 1.271451 -0.781422 8 8 0 -1.239800 -0.256972 -0.103707 9 1 0 -1.212640 -0.934925 0.591514 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3295362 9.2322765 8.1331821 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6819093997 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.073965000 A.U. after 13 cycles Convg = 0.8327D-08 -V/T = 2.0020 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1623956968D-01 E2= -0.5385332225D-01 alpha-beta T2 = 0.1016447301D+00 E2= -0.3348910365D+00 beta-beta T2 = 0.1623956968D-01 E2= -0.5385332225D-01 ANorm= 0.1064952520D+01 E2 = -0.4425976810D+00 EUMP2 = -0.15451656268118D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.30D-03 Max=2.73D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=9.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.28D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.87D-08 Max=3.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=4.74D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-09 Max=1.33D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-10 Max=1.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.94D-11 Max=2.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.002179996 0.002384767 0.001465407 2 1 -0.001379206 0.004699416 0.001482160 3 1 -0.001076592 -0.005464286 0.003779107 4 1 -0.001129805 -0.001106731 -0.006167236 5 6 0.000537801 -0.001725578 -0.000071581 6 1 -0.000313996 0.001083943 -0.000614541 7 1 0.000685592 0.000713236 0.000945434 8 8 0.000550616 -0.000417876 -0.001911197 9 1 -0.000054405 -0.000166892 0.001092447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167236 RMS 0.002250565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006545950 RMS 0.001931544 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 7 8 DE= -2.06D-03 DEPred=-1.92D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.2000D+00 1.5668D+00 Trust test= 1.07D+00 RLast= 5.22D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00430 0.04831 0.05732 0.05821 Eigenvalues --- 0.06195 0.11940 0.13747 0.15628 0.15938 Eigenvalues --- 0.16197 0.17840 0.23087 0.30327 0.32421 Eigenvalues --- 0.32468 0.34673 0.37040 0.42166 0.47571 Eigenvalues --- 0.476241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.18923519D-04 EMin= 2.17139934D-03 Quartic linear search produced a step of 0.46686. Iteration 1 RMS(Cart)= 0.05424199 RMS(Int)= 0.00244555 Iteration 2 RMS(Cart)= 0.00250999 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00004313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00504 0.00664 0.00680 0.01345 2.07019 R2 2.05053 0.00655 0.00841 0.00867 0.01708 2.06761 R3 2.04700 0.00623 0.00746 0.00842 0.01588 2.06289 R4 2.86862 0.00136 0.00136 0.00060 0.00196 2.87058 R5 2.07936 -0.00054 -0.00026 -0.00093 -0.00119 2.07817 R6 2.06637 -0.00066 -0.00241 -0.00022 -0.00262 2.06374 R7 2.69572 0.00023 0.00894 -0.00939 -0.00045 2.69528 R8 1.83575 0.00021 0.01307 -0.01438 -0.00131 1.83444 A1 1.86765 0.00115 0.00507 0.00893 0.01402 1.88167 A2 1.88407 0.00090 0.00350 0.00152 0.00489 1.88896 A3 1.93300 -0.00067 -0.00557 0.00367 -0.00195 1.93105 A4 1.89644 0.00089 0.00251 0.00290 0.00533 1.90177 A5 1.94129 -0.00072 0.00302 -0.00791 -0.00492 1.93637 A6 1.93891 -0.00140 -0.00780 -0.00822 -0.01613 1.92278 A7 1.92847 -0.00007 -0.00502 0.00163 -0.00347 1.92500 A8 1.92000 0.00101 -0.00102 0.01347 0.01245 1.93245 A9 1.96393 -0.00004 0.00648 -0.01275 -0.00629 1.95765 A10 1.87404 -0.00019 -0.00440 0.00373 -0.00070 1.87334 A11 1.94089 -0.00021 0.00684 -0.00611 0.00071 1.94160 A12 1.83207 -0.00050 -0.00324 0.00117 -0.00204 1.83004 A13 1.87653 -0.00167 -0.00189 -0.00846 -0.01035 1.86618 D1 1.21153 -0.00045 -0.03623 -0.07270 -0.10899 1.10254 D2 -3.00549 -0.00009 -0.04549 -0.05872 -0.10424 -3.10973 D3 -0.96947 -0.00008 -0.04619 -0.05641 -0.10264 -1.07211 D4 -0.86308 -0.00099 -0.04094 -0.08116 -0.12209 -0.98516 D5 1.20309 -0.00064 -0.05020 -0.06719 -0.11734 1.08575 D6 -3.04407 -0.00063 -0.05089 -0.06487 -0.11574 3.12337 D7 -2.97799 -0.00067 -0.04086 -0.07377 -0.11463 -3.09263 D8 -0.91183 -0.00032 -0.05012 -0.05980 -0.10988 -1.02171 D9 1.12419 -0.00031 -0.05082 -0.05748 -0.10829 1.01591 D10 1.00425 -0.00004 0.11600 0.02099 0.13703 1.14128 D11 -1.16993 0.00024 0.11263 0.03320 0.14578 -1.02416 D12 3.09209 0.00085 0.11627 0.03111 0.14740 -3.04370 Item Value Threshold Converged? Maximum Force 0.006546 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.122825 0.001800 NO RMS Displacement 0.055015 0.001200 NO Predicted change in Energy=-5.528791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030260 0.001378 -0.007172 2 1 0 -0.499709 0.938670 0.310968 3 1 0 -0.344087 -0.782978 0.688116 4 1 0 -0.397053 -0.242433 -1.006014 5 6 0 1.482458 0.138839 -0.023863 6 1 0 1.858847 0.335032 0.990646 7 1 0 1.950540 -0.784511 -0.371681 8 8 0 1.921777 1.139298 -0.940571 9 1 0 1.595487 1.990705 -0.607429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095496 0.000000 3 H 1.094133 1.769330 0.000000 4 H 1.091634 1.772000 1.779064 0.000000 5 C 1.519043 2.163522 2.166317 2.154658 0.000000 6 H 2.162336 2.527673 2.488853 3.067442 1.099723 7 H 2.161957 3.072309 2.527545 2.491469 1.092087 8 O 2.444697 2.733166 3.388496 2.700080 1.426279 9 H 2.638330 2.517951 3.624045 3.019269 1.944925 6 7 8 9 6 H 0.000000 7 H 1.765706 0.000000 8 O 2.092942 2.006366 0.000000 9 H 2.316130 2.807751 0.970743 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 1.209660 -0.242195 -0.021421 2 1 0 1.246012 -0.983588 0.784263 3 1 0 2.081766 0.410014 0.084320 4 1 0 1.275070 -0.770234 -0.974606 5 6 0 -0.079073 0.559124 0.046009 6 1 0 -0.123804 1.131313 0.984086 7 1 0 -0.131359 1.276661 -0.775612 8 8 0 -1.233225 -0.263614 -0.113078 9 1 0 -1.265404 -0.856822 0.654653 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1980814 9.2252677 8.1518760 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6144771769 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.074208797 A.U. after 10 cycles Convg = 0.7946D-08 -V/T = 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1626235020D-01 E2= -0.5385992419D-01 alpha-beta T2 = 0.1019305056D+00 E2= -0.3351495511D+00 beta-beta T2 = 0.1626235020D-01 E2= -0.5385992419D-01 ANorm= 0.1065108072D+01 E2 = -0.4428693995D+00 EUMP2 = -0.15451707819694D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.81D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.66D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.93D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.20D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.64D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.88D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-09 Max=1.29D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.38D-10 Max=3.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-11 Max=3.53D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000421987 0.000223791 0.000553393 2 1 0.000162170 -0.000282666 0.000080685 3 1 -0.000278451 -0.000343015 -0.000148611 4 1 -0.000081267 -0.000024217 -0.000304587 5 6 -0.000086697 -0.001135588 0.000453706 6 1 0.000362865 0.000512580 -0.000373982 7 1 -0.000351739 -0.000547613 0.000276264 8 8 0.001126732 0.000577466 -0.000418187 9 1 -0.000431626 0.001019260 -0.000118679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135588 RMS 0.000491356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001679181 RMS 0.000465367 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.16D-04 DEPred=-5.53D-04 R= 9.32D-01 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.0182D+00 1.2573D+00 Trust test= 9.32D-01 RLast= 4.19D-01 DXMaxT set to 1.26D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00366 0.04803 0.05774 0.05895 Eigenvalues --- 0.06172 0.11893 0.13958 0.15591 0.15937 Eigenvalues --- 0.16215 0.17938 0.23085 0.28384 0.32453 Eigenvalues --- 0.32476 0.34538 0.38179 0.42284 0.47543 Eigenvalues --- 0.476281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.40666819D-05 EMin= 2.88118054D-03 Quartic linear search produced a step of 0.02364. Iteration 1 RMS(Cart)= 0.02141869 RMS(Int)= 0.00053881 Iteration 2 RMS(Cart)= 0.00047858 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 -0.00029 0.00032 0.00091 0.00123 2.07141 R2 2.06761 0.00023 0.00040 0.00251 0.00291 2.07052 R3 2.06289 0.00031 0.00038 0.00252 0.00290 2.06578 R4 2.87058 0.00066 0.00005 0.00246 0.00250 2.87308 R5 2.07817 -0.00013 -0.00003 -0.00055 -0.00058 2.07760 R6 2.06374 0.00022 -0.00006 0.00029 0.00023 2.06397 R7 2.69528 0.00168 -0.00001 0.00623 0.00622 2.70149 R8 1.83444 0.00100 -0.00003 0.00420 0.00417 1.83861 A1 1.88167 -0.00007 0.00033 0.00207 0.00240 1.88407 A2 1.88896 0.00008 0.00012 0.00104 0.00115 1.89012 A3 1.93105 -0.00007 -0.00005 -0.00097 -0.00102 1.93003 A4 1.90177 -0.00019 0.00013 -0.00107 -0.00095 1.90082 A5 1.93637 0.00036 -0.00012 0.00210 0.00198 1.93836 A6 1.92278 -0.00012 -0.00038 -0.00310 -0.00348 1.91930 A7 1.92500 0.00038 -0.00008 0.00181 0.00173 1.92673 A8 1.93245 -0.00062 0.00029 -0.00207 -0.00178 1.93067 A9 1.95765 0.00049 -0.00015 0.00247 0.00232 1.95997 A10 1.87334 0.00008 -0.00002 0.00014 0.00013 1.87347 A11 1.94160 -0.00071 0.00002 -0.00591 -0.00589 1.93571 A12 1.83004 0.00035 -0.00005 0.00344 0.00339 1.83343 A13 1.86618 0.00070 -0.00024 0.00283 0.00259 1.86877 D1 1.10254 -0.00015 -0.00258 -0.02684 -0.02942 1.07312 D2 -3.10973 -0.00020 -0.00246 -0.02682 -0.02928 -3.13901 D3 -1.07211 0.00014 -0.00243 -0.02231 -0.02473 -1.09685 D4 -0.98516 -0.00026 -0.00289 -0.03017 -0.03306 -1.01822 D5 1.08575 -0.00031 -0.00277 -0.03015 -0.03292 1.05283 D6 3.12337 0.00003 -0.00274 -0.02564 -0.02838 3.09500 D7 -3.09263 -0.00018 -0.00271 -0.02815 -0.03086 -3.12348 D8 -1.02171 -0.00023 -0.00260 -0.02812 -0.03072 -1.05243 D9 1.01591 0.00011 -0.00256 -0.02361 -0.02617 0.98973 D10 1.14128 0.00001 0.00324 -0.06178 -0.05854 1.08274 D11 -1.02416 -0.00030 0.00345 -0.06153 -0.05809 -1.08225 D12 -3.04370 -0.00025 0.00348 -0.06078 -0.05729 -3.10099 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.056897 0.001800 NO RMS Displacement 0.021504 0.001200 NO Predicted change in Energy=-4.816277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028474 0.004346 -0.004907 2 1 0 -0.493992 0.936934 0.334366 3 1 0 -0.347891 -0.797507 0.670003 4 1 0 -0.392616 -0.214333 -1.012177 5 6 0 1.486061 0.136772 -0.017712 6 1 0 1.861567 0.338548 0.995699 7 1 0 1.950438 -0.791317 -0.358182 8 8 0 1.935466 1.135490 -0.936552 9 1 0 1.567440 1.985067 -0.637538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096145 0.000000 3 H 1.095673 1.772648 0.000000 4 H 1.093166 1.774506 1.780961 0.000000 5 C 1.520368 2.164447 2.170071 2.154452 0.000000 6 H 2.164523 2.518747 2.505674 3.068971 1.099418 7 H 2.161939 3.072737 2.517840 2.500105 1.092206 8 O 2.450410 2.748985 3.395763 2.692156 1.429569 9 H 2.621149 2.508522 3.622274 2.969770 1.951154 6 7 8 9 6 H 0.000000 7 H 1.765641 0.000000 8 O 2.091451 2.011795 0.000000 9 H 2.337733 2.816564 0.972951 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 1.210780 -0.242687 -0.022243 2 1 0 1.258028 -0.967455 0.798739 3 1 0 2.086784 0.411042 0.053625 4 1 0 1.258442 -0.790674 -0.966940 5 6 0 -0.078113 0.560686 0.047512 6 1 0 -0.124714 1.129342 0.987288 7 1 0 -0.127011 1.281274 -0.771802 8 8 0 -1.237987 -0.259964 -0.110263 9 1 0 -1.243640 -0.891808 0.629585 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1276701 9.2029293 8.1216133 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5050826389 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.074011412 A.U. after 10 cycles Convg = 0.3485D-08 -V/T = 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1628546118D-01 E2= -0.5387443870D-01 alpha-beta T2 = 0.1021226375D+00 E2= -0.3353540463D+00 beta-beta T2 = 0.1628546118D-01 E2= -0.5387443870D-01 ANorm= 0.1065219958D+01 E2 = -0.4431029237D+00 EUMP2 = -0.15451711433598D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-03 Max=2.88D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.34D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.16D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.55D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-07 Max=4.83D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.20D-08 Max=4.41D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-10 Max=2.67D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-11 Max=3.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000109761 0.000075910 -0.000191491 2 1 0.000069638 -0.000777120 -0.000085109 3 1 0.000176084 0.000726234 -0.000588896 4 1 0.000115021 0.000079010 0.000655107 5 6 -0.000038894 0.000512208 0.000061253 6 1 0.000057427 0.000182506 -0.000032672 7 1 -0.000050054 0.000011907 -0.000220537 8 8 -0.000607040 0.000222672 0.000534564 9 1 0.000387580 -0.001033327 -0.000132220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033327 RMS 0.000400011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001089537 RMS 0.000366626 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.61D-05 DEPred=-4.82D-05 R= 7.50D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.1145D+00 4.0419D-01 Trust test= 7.50D-01 RLast= 1.35D-01 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00253 0.00377 0.04938 0.05776 0.05940 Eigenvalues --- 0.06183 0.11934 0.13603 0.15817 0.15992 Eigenvalues --- 0.16255 0.17998 0.23038 0.31257 0.32448 Eigenvalues --- 0.32469 0.35978 0.39041 0.46454 0.47470 Eigenvalues --- 0.480701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.44971434D-06. DIIS coeffs: 0.81236 0.18764 Iteration 1 RMS(Cart)= 0.00633145 RMS(Int)= 0.00004019 Iteration 2 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07141 -0.00072 -0.00023 -0.00203 -0.00226 2.06915 R2 2.07052 -0.00095 -0.00055 -0.00206 -0.00260 2.06792 R3 2.06578 -0.00066 -0.00054 -0.00160 -0.00215 2.06364 R4 2.87308 -0.00026 -0.00047 -0.00059 -0.00106 2.87202 R5 2.07760 0.00002 0.00011 0.00009 0.00020 2.07780 R6 2.06397 0.00004 -0.00004 0.00030 0.00025 2.06422 R7 2.70149 -0.00089 -0.00117 -0.00052 -0.00168 2.69981 R8 1.83861 -0.00109 -0.00078 -0.00128 -0.00206 1.83655 A1 1.88407 -0.00025 -0.00045 -0.00131 -0.00176 1.88231 A2 1.89012 -0.00014 -0.00022 0.00018 -0.00004 1.89008 A3 1.93003 0.00035 0.00019 0.00196 0.00215 1.93218 A4 1.90082 -0.00012 0.00018 -0.00121 -0.00103 1.89979 A5 1.93836 0.00002 -0.00037 0.00081 0.00044 1.93879 A6 1.91930 0.00011 0.00065 -0.00049 0.00016 1.91946 A7 1.92673 0.00017 -0.00032 0.00222 0.00190 1.92862 A8 1.93067 -0.00009 0.00033 -0.00186 -0.00153 1.92914 A9 1.95997 -0.00005 -0.00044 -0.00025 -0.00069 1.95928 A10 1.87347 0.00009 -0.00002 0.00134 0.00132 1.87479 A11 1.93571 -0.00006 0.00110 -0.00127 -0.00016 1.93555 A12 1.83343 -0.00006 -0.00064 -0.00028 -0.00092 1.83250 A13 1.86877 -0.00038 -0.00049 -0.00035 -0.00083 1.86794 D1 1.07312 -0.00014 0.00552 -0.01771 -0.01219 1.06093 D2 -3.13901 0.00003 0.00549 -0.01582 -0.01032 3.13385 D3 -1.09685 -0.00015 0.00464 -0.01754 -0.01290 -1.10975 D4 -1.01822 -0.00007 0.00620 -0.01789 -0.01169 -1.02991 D5 1.05283 0.00009 0.00618 -0.01599 -0.00982 1.04301 D6 3.09500 -0.00008 0.00532 -0.01772 -0.01240 3.08260 D7 -3.12348 -0.00001 0.00579 -0.01657 -0.01078 -3.13427 D8 -1.05243 0.00015 0.00576 -0.01468 -0.00891 -1.06134 D9 0.98973 -0.00002 0.00491 -0.01640 -0.01149 0.97824 D10 1.08274 0.00016 0.01098 0.00830 0.01929 1.10202 D11 -1.08225 0.00002 0.01090 0.00653 0.01743 -1.06481 D12 -3.10099 -0.00003 0.01075 0.00573 0.01648 -3.08452 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.017928 0.001800 NO RMS Displacement 0.006345 0.001200 NO Predicted change in Energy=-8.966668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029010 0.003858 -0.004678 2 1 0 -0.497373 0.931435 0.340496 3 1 0 -0.347091 -0.801614 0.664293 4 1 0 -0.392868 -0.209664 -1.011924 5 6 0 1.484767 0.138527 -0.017124 6 1 0 1.861232 0.346336 0.994826 7 1 0 1.949306 -0.790817 -0.354364 8 8 0 1.932109 1.131968 -0.941289 9 1 0 1.576927 1.983971 -0.637237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094946 0.000000 3 H 1.094295 1.769432 0.000000 4 H 1.092030 1.772588 1.778258 0.000000 5 C 1.519806 2.164595 2.168847 2.153224 0.000000 6 H 2.165482 2.516645 2.510723 3.068736 1.099523 7 H 2.160445 3.071680 2.512213 2.501179 1.092340 8 O 2.448645 2.754191 3.392844 2.685234 1.428678 9 H 2.626788 2.523195 3.627025 2.971955 1.949025 6 7 8 9 6 H 0.000000 7 H 1.766688 0.000000 8 O 2.090642 2.010442 0.000000 9 H 2.329443 2.813917 0.971860 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 1.210429 -0.242392 -0.021659 2 1 0 1.265474 -0.958203 0.805077 3 1 0 2.085403 0.411693 0.042194 4 1 0 1.253629 -0.798834 -0.960293 5 6 0 -0.078350 0.560166 0.047341 6 1 0 -0.127338 1.130027 0.986389 7 1 0 -0.126696 1.278642 -0.774037 8 8 0 -1.236500 -0.261188 -0.111365 9 1 0 -1.250950 -0.880466 0.637499 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1691636 9.2090228 8.1314476 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5486527890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.074136497 A.U. after 9 cycles Convg = 0.5885D-08 -V/T = 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1627450523D-01 E2= -0.5386762554D-01 alpha-beta T2 = 0.1020227274D+00 E2= -0.3352500649D+00 beta-beta T2 = 0.1627450523D-01 E2= -0.5386762554D-01 ANorm= 0.1065162775D+01 E2 = -0.4429853160D+00 EUMP2 = -0.15451712181291D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.87D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.43D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.28D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.21D-08 Max=4.51D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.35D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.21D-10 Max=3.04D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.93D-11 Max=3.54D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000049699 0.000155426 0.000105443 2 1 -0.000110349 0.000041827 0.000021718 3 1 0.000001734 -0.000023821 0.000046151 4 1 0.000006763 -0.000077089 -0.000100555 5 6 0.000109101 -0.000079882 -0.000081359 6 1 -0.000039198 -0.000024645 -0.000081966 7 1 -0.000013032 0.000021018 0.000004852 8 8 0.000015852 0.000039668 0.000105717 9 1 -0.000020569 -0.000052502 -0.000020001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155426 RMS 0.000067199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141117 RMS 0.000049778 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -7.48D-06 DEPred=-8.97D-06 R= 8.34D-01 SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.1145D+00 1.3836D-01 Trust test= 8.34D-01 RLast= 4.61D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00331 0.00378 0.05002 0.05732 0.05867 Eigenvalues --- 0.06208 0.11933 0.13366 0.15559 0.15911 Eigenvalues --- 0.16291 0.17979 0.23004 0.31571 0.32428 Eigenvalues --- 0.32507 0.36086 0.38843 0.45113 0.47433 Eigenvalues --- 0.476251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.36818687D-07. DIIS coeffs: 0.81974 0.14443 0.03583 Iteration 1 RMS(Cart)= 0.00221898 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06915 0.00009 0.00036 -0.00010 0.00027 2.06941 R2 2.06792 0.00005 0.00036 -0.00021 0.00015 2.06807 R3 2.06364 0.00011 0.00028 0.00000 0.00029 2.06392 R4 2.87202 0.00004 0.00010 0.00010 0.00020 2.87222 R5 2.07780 -0.00009 -0.00002 -0.00024 -0.00026 2.07754 R6 2.06422 -0.00002 -0.00005 -0.00002 -0.00007 2.06415 R7 2.69981 -0.00007 0.00008 -0.00030 -0.00021 2.69960 R8 1.83655 -0.00004 0.00022 -0.00037 -0.00014 1.83641 A1 1.88231 -0.00004 0.00023 -0.00051 -0.00028 1.88203 A2 1.89008 -0.00001 -0.00003 0.00020 0.00017 1.89024 A3 1.93218 0.00014 -0.00035 0.00122 0.00087 1.93305 A4 1.89979 0.00002 0.00022 -0.00045 -0.00023 1.89957 A5 1.93879 -0.00004 -0.00015 -0.00023 -0.00038 1.93841 A6 1.91946 -0.00007 0.00010 -0.00025 -0.00015 1.91931 A7 1.92862 -0.00003 -0.00040 0.00001 -0.00039 1.92823 A8 1.92914 0.00001 0.00034 -0.00022 0.00012 1.92926 A9 1.95928 0.00002 0.00004 0.00020 0.00024 1.95953 A10 1.87479 0.00000 -0.00024 0.00025 0.00001 1.87479 A11 1.93555 -0.00002 0.00024 -0.00048 -0.00024 1.93531 A12 1.83250 0.00001 0.00004 0.00025 0.00029 1.83280 A13 1.86794 -0.00003 0.00006 -0.00025 -0.00019 1.86775 D1 1.06093 0.00000 0.00325 0.00086 0.00411 1.06504 D2 3.13385 -0.00001 0.00291 0.00104 0.00395 3.13779 D3 -1.10975 0.00003 0.00321 0.00133 0.00454 -1.10521 D4 -1.02991 -0.00001 0.00329 0.00085 0.00414 -1.02577 D5 1.04301 -0.00002 0.00295 0.00102 0.00397 1.04699 D6 3.08260 0.00002 0.00325 0.00132 0.00457 3.08717 D7 -3.13427 0.00004 0.00305 0.00172 0.00477 -3.12950 D8 -1.06134 0.00003 0.00271 0.00190 0.00460 -1.05674 D9 0.97824 0.00007 0.00301 0.00219 0.00520 0.98344 D10 1.10202 -0.00004 -0.00138 -0.00429 -0.00567 1.09636 D11 -1.06481 -0.00001 -0.00106 -0.00409 -0.00516 -1.06997 D12 -3.08452 -0.00001 -0.00092 -0.00429 -0.00521 -3.08972 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.002218 0.001200 NO Predicted change in Energy=-6.930451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028734 0.004412 -0.004789 2 1 0 -0.497470 0.932830 0.338052 3 1 0 -0.346969 -0.799366 0.666274 4 1 0 -0.392499 -0.212013 -1.011614 5 6 0 1.485230 0.138143 -0.017473 6 1 0 1.861686 0.343976 0.994735 7 1 0 1.949175 -0.790901 -0.356226 8 8 0 1.933191 1.133093 -0.939537 9 1 0 1.574391 1.983827 -0.636421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.094375 1.769431 0.000000 4 H 1.092182 1.772932 1.778304 0.000000 5 C 1.519911 2.165416 2.168728 2.153321 0.000000 6 H 2.165188 2.518651 2.508640 3.068536 1.099387 7 H 2.160591 3.072352 2.513534 2.499616 1.092301 8 O 2.448841 2.753262 3.392956 2.687627 1.428565 9 H 2.624319 2.519286 3.624196 2.971724 1.948743 6 7 8 9 6 H 0.000000 7 H 1.766549 0.000000 8 O 2.090269 2.010538 0.000000 9 H 2.330734 2.813910 0.971784 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 1.210396 -0.242292 -0.021783 2 1 0 1.264385 -0.961709 0.802074 3 1 0 2.085095 0.411832 0.046624 4 1 0 1.255808 -0.794577 -0.962942 5 6 0 -0.078554 0.560169 0.047470 6 1 0 -0.127261 1.129420 0.986743 7 1 0 -0.126956 1.279101 -0.773454 8 8 0 -1.236748 -0.260967 -0.111023 9 1 0 -1.248141 -0.883596 0.635012 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5487365661 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=2215721. SCF Done: E(RHF) = -154.074143301 A.U. after 9 cycles Convg = 0.1647D-08 -V/T = 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1627412573D-01 E2= -0.5386667780D-01 alpha-beta T2 = 0.1020211421D+00 E2= -0.3352458494D+00 beta-beta T2 = 0.1627412573D-01 E2= -0.5386667780D-01 ANorm= 0.1065161675D+01 E2 = -0.4429792050D+00 EUMP2 = -0.15451712250609D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.88D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.95D-06 Max=3.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.83D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-08 Max=4.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.93D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.90D-11 Max=3.51D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000014472 0.000009751 -0.000006270 2 1 0.000008258 -0.000010203 -0.000002222 3 1 0.000008548 -0.000001831 0.000000083 4 1 -0.000006739 -0.000006455 -0.000009145 5 6 -0.000013433 0.000026185 0.000019481 6 1 0.000007203 -0.000005981 0.000014414 7 1 -0.000018150 0.000005032 -0.000009421 8 8 0.000013949 -0.000040135 -0.000017790 9 1 -0.000014107 0.000023637 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040135 RMS 0.000014594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029292 RMS 0.000010352 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.93D-07 DEPred=-6.93D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.63D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00324 0.00365 0.05225 0.05707 0.05839 Eigenvalues --- 0.06245 0.11882 0.13260 0.15747 0.16102 Eigenvalues --- 0.16236 0.18006 0.22994 0.31924 0.32454 Eigenvalues --- 0.32847 0.36576 0.38756 0.45644 0.47372 Eigenvalues --- 0.477071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.99291 0.00408 0.00225 0.00075 Iteration 1 RMS(Cart)= 0.00015730 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06941 -0.00001 0.00000 -0.00003 -0.00002 2.06939 R2 2.06807 0.00000 0.00000 -0.00001 0.00000 2.06807 R3 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R4 2.87222 -0.00002 0.00000 -0.00007 -0.00007 2.87215 R5 2.07754 0.00001 0.00000 0.00004 0.00004 2.07758 R6 2.06415 -0.00001 0.00000 -0.00003 -0.00003 2.06412 R7 2.69960 -0.00001 0.00000 -0.00003 -0.00002 2.69957 R8 1.83641 0.00003 0.00000 0.00007 0.00007 1.83648 A1 1.88203 0.00001 0.00001 0.00001 0.00001 1.88205 A2 1.89024 0.00000 0.00000 0.00005 0.00005 1.89029 A3 1.93305 0.00000 -0.00001 0.00003 0.00002 1.93306 A4 1.89957 0.00000 0.00001 -0.00002 -0.00001 1.89955 A5 1.93841 -0.00001 0.00000 -0.00012 -0.00012 1.93830 A6 1.91931 0.00001 0.00000 0.00005 0.00005 1.91937 A7 1.92823 0.00001 0.00000 0.00011 0.00010 1.92834 A8 1.92926 -0.00002 0.00001 -0.00023 -0.00022 1.92903 A9 1.95953 0.00000 0.00000 0.00002 0.00002 1.95955 A10 1.87479 0.00001 0.00000 0.00004 0.00004 1.87483 A11 1.93531 0.00001 0.00001 0.00014 0.00015 1.93545 A12 1.83280 0.00000 0.00000 -0.00010 -0.00010 1.83270 A13 1.86775 -0.00001 0.00000 -0.00005 -0.00005 1.86770 D1 1.06504 0.00000 0.00003 0.00018 0.00021 1.06525 D2 3.13779 0.00000 0.00003 0.00015 0.00018 3.13797 D3 -1.10521 -0.00001 0.00003 -0.00010 -0.00008 -1.10529 D4 -1.02577 0.00001 0.00003 0.00022 0.00025 -1.02551 D5 1.04699 0.00000 0.00003 0.00020 0.00023 1.04721 D6 3.08717 -0.00001 0.00003 -0.00006 -0.00003 3.08714 D7 -3.12950 0.00001 0.00002 0.00029 0.00031 -3.12919 D8 -1.05674 0.00001 0.00002 0.00027 0.00028 -1.05646 D9 0.98344 -0.00001 0.00002 0.00001 0.00003 0.98347 D10 1.09636 0.00001 0.00003 -0.00039 -0.00036 1.09599 D11 -1.06997 0.00000 0.00003 -0.00065 -0.00062 -1.07059 D12 -3.08972 -0.00001 0.00003 -0.00071 -0.00068 -3.09041 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.389087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5199 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4286 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8326 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.303 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7553 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8371 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0629 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9684 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4796 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5382 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2725 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4178 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.885 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0115 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0143 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.0223 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.7824 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -63.3239 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.7721 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.988 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 176.8817 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3069 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.5468 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.347 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.8166 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.3047 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -177.0282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028734 0.004412 -0.004789 2 1 0 -0.497470 0.932830 0.338052 3 1 0 -0.346969 -0.799366 0.666274 4 1 0 -0.392499 -0.212013 -1.011614 5 6 0 1.485230 0.138143 -0.017473 6 1 0 1.861686 0.343976 0.994735 7 1 0 1.949175 -0.790901 -0.356226 8 8 0 1.933191 1.133093 -0.939537 9 1 0 1.574391 1.983827 -0.636421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.094375 1.769431 0.000000 4 H 1.092182 1.772932 1.778304 0.000000 5 C 1.519911 2.165416 2.168728 2.153321 0.000000 6 H 2.165188 2.518651 2.508640 3.068536 1.099387 7 H 2.160591 3.072352 2.513534 2.499616 1.092301 8 O 2.448841 2.753262 3.392956 2.687627 1.428565 9 H 2.624319 2.519286 3.624196 2.971724 1.948743 6 7 8 9 6 H 0.000000 7 H 1.766549 0.000000 8 O 2.090269 2.010538 0.000000 9 H 2.330734 2.813910 0.971784 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 1.210396 -0.242292 -0.021783 2 1 0 1.264385 -0.961709 0.802074 3 1 0 2.085095 0.411832 0.046624 4 1 0 1.255808 -0.794577 -0.962942 5 6 0 -0.078554 0.560169 0.047470 6 1 0 -0.127261 1.129420 0.986743 7 1 0 -0.126956 1.279101 -0.773454 8 8 0 -1.236748 -0.260967 -0.111023 9 1 0 -1.248141 -0.883596 0.635012 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573 ********************************************************************** 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) (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 -- -20.55737 -11.27527 -11.22001 -1.34782 -1.01126 Alpha occ. eigenvalues -- -0.84419 -0.68138 -0.61850 -0.60198 -0.54256 Alpha occ. eigenvalues -- -0.52332 -0.47933 -0.43859 Alpha virt. eigenvalues -- 0.21945 0.27009 0.29426 0.30680 0.31618 Alpha virt. eigenvalues -- 0.34051 0.39947 0.42148 0.72708 0.75065 Alpha virt. eigenvalues -- 0.78887 0.81084 0.89849 0.91727 1.07079 Alpha virt. eigenvalues -- 1.13201 1.15161 1.17478 1.17874 1.19704 Alpha virt. eigenvalues -- 1.22649 1.27815 1.30304 1.42344 1.61383 Alpha virt. eigenvalues -- 1.72174 1.78287 1.83597 2.04096 2.10870 Alpha virt. eigenvalues -- 2.21641 2.27388 2.41519 2.47006 2.53905 Alpha virt. eigenvalues -- 2.62323 2.70093 2.74601 2.84917 2.98755 Alpha virt. eigenvalues -- 3.18386 4.14134 4.59564 4.81755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163911 0.385589 0.374223 0.387614 0.341346 -0.054293 2 H 0.385589 0.554323 -0.026309 -0.028795 -0.036364 -0.004411 3 H 0.374223 -0.026309 0.543806 -0.023301 -0.032016 0.001035 4 H 0.387614 -0.028795 -0.023301 0.519600 -0.035321 0.004674 5 C 0.341346 -0.036364 -0.032016 -0.035321 4.758231 0.397953 6 H -0.054293 -0.004411 0.001035 0.004674 0.397953 0.592414 7 H -0.044193 0.004192 -0.000852 -0.004366 0.408260 -0.037411 8 O -0.050497 -0.000764 0.003112 0.001865 0.218034 -0.036284 9 H -0.003748 0.003589 -0.000043 -0.000438 -0.027246 -0.004719 7 8 9 1 C -0.044193 -0.050497 -0.003748 2 H 0.004192 -0.000764 0.003589 3 H -0.000852 0.003112 -0.000043 4 H -0.004366 0.001865 -0.000438 5 C 0.408260 0.218034 -0.027246 6 H -0.037411 -0.036284 -0.004719 7 H 0.535844 -0.038177 0.005860 8 O -0.038177 8.382749 0.256130 9 H 0.005860 0.256130 0.341259 Mulliken atomic charges: 1 1 C -0.499954 2 H 0.148950 3 H 0.160344 4 H 0.178466 5 C 0.007122 6 H 0.141042 7 H 0.170842 8 O -0.736167 9 H 0.429356 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012194 5 C 0.319006 8 O -0.306811 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 194.8549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3723 Y= -0.1170 Z= 1.3417 Tot= 1.9228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5857 YY= -18.5496 ZZ= -19.0332 XY= 1.0086 XZ= -2.0044 YZ= -1.5158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5295 YY= 1.5066 ZZ= 1.0230 XY= 1.0086 XZ= -2.0044 YZ= -1.5158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6571 YYY= -2.0857 ZZZ= 0.5427 XYY= -3.2735 XXY= -1.1981 XXZ= 2.5321 XZZ= -2.6144 YZZ= -1.0829 YYZ= 1.0196 XYZ= 1.9083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.3689 YYYY= -54.5857 ZZZZ= -32.9774 XXXY= 6.7315 XXXZ= -3.5938 YYYX= 4.1539 YYYZ= -2.3502 ZZZX= -1.7368 ZZZY= -1.1860 XXYY= -33.0342 XXZZ= -31.2553 YYZZ= -12.9698 XXYZ= -2.2922 YYXZ= -1.5040 ZZXY= 0.7616 N-N= 8.154873656613D+01 E-N=-5.246947185558D+02 KE= 1.537321259714D+02 1\1\GINC-COMPUTE-3-10\FOpt\RMP2-FC\6-31G(d)\C2H6O1\CMAYNE2\31-Aug-2015 \0\\# MP2/6-31G* Opt=(Redundant) SCF=Tight Geom=PrintInputOrient\\ simtype="Geometry optimization" \\0,1\C,-0.0287338793,0. 0044115289,-0.0047894809\H,-0.4974702485,0.93283043,0.3380523055\H,-0. 3469685596,-0.7993661301,0.6662736617\H,-0.3924992847,-0.2120134353,-1 .0116142758\C,1.485229631,0.1381425601,-0.0174726907\H,1.8616863306,0. 3439760471,0.994734629\H,1.949174817,-0.7909011784,-0.3562264084\O,1.9 3319063,1.1330933246,-0.9395365964\H,1.5743905811,1.9838269846,-0.6364 210921\\Version=AM64L-G09RevA.01\State=1-A\HF=-154.0741433\MP2=-154.51 71225\RMSD=1.647e-09\RMSF=1.459e-05\Dipole=-0.4344764,0.113284,0.54519 61\PG=C01 [X(C2H6O1)]\\@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 2 minutes 16.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 13:21:46 2015.