Entering Gaussian System, Link 0=g09 Input=ETOH.scan1.neg.com Output=ETOH.scan1.neg.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107847/Gau-9793.inp -scrdir=/scratch/cmayne2/107847/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9801. 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 2-Sep-2015 ****************************************** %chk=ETOH.scan1.neg.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=4GB ----------------------------------------------------- # opt=modredundant MP2/6-31g(d) Geom=PrintInputOrient ----------------------------------------------------- 1/18=120,19=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=2,38=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=2,38=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; -------------------------------- ETOH Dihedral Scan at MP2/6-31G* -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 -0.029 0.004 -0.005 H2 -0.497 0.933 0.338 H3 -0.347 -0.799 0.666 H4 -0.392 -0.212 -1.012 C5 1.485 0.138 -0.017 H6 1.862 0.344 0.995 H7 1.949 -0.791 -0.356 O8 1.933 1.133 -0.94 H9 1.574 1.984 -0.636 The following ModRedundant input section has been read: D 2 1 5 6 S 18 -10.00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(1,3) 1.0937 estimate D2E/DX2 ! ! R3 R(1,4) 1.092 estimate D2E/DX2 ! ! R4 R(1,5) 1.52 estimate D2E/DX2 ! ! R5 R(5,6) 1.0994 estimate D2E/DX2 ! ! R6 R(5,7) 1.0924 estimate D2E/DX2 ! ! R7 R(5,8) 1.4292 estimate D2E/DX2 ! ! R8 R(8,9) 0.9724 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8404 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3312 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.6891 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.8976 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0503 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.9542 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.5372 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.5225 estimate D2E/DX2 ! ! A9 A(1,5,8) 112.2533 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.4189 estimate D2E/DX2 ! ! A11 A(6,5,8) 110.887 estimate D2E/DX2 ! ! A12 A(7,5,8) 104.9814 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.9571 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 61.0089 Scan ! ! D2 D(2,1,5,7) 179.7969 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -63.3692 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -58.7433 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 60.0447 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 176.8786 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -179.3363 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -60.5483 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 56.2856 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 62.8832 estimate D2E/DX2 ! ! D11 D(6,5,8,9) -61.3009 estimate D2E/DX2 ! ! D12 D(7,5,8,9) -177.0101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 19 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 -0.029000 0.004000 -0.005000 2 1 0 -0.497000 0.933000 0.338000 3 1 0 -0.347000 -0.799000 0.666000 4 1 0 -0.392000 -0.212000 -1.012000 5 6 0 1.485000 0.138000 -0.017000 6 1 0 1.862000 0.344000 0.995000 7 1 0 1.949000 -0.791000 -0.356000 8 8 0 1.933000 1.133000 -0.940000 9 1 0 1.574000 1.984000 -0.636000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095315 0.000000 3 H 1.093697 1.769155 0.000000 4 H 1.092005 1.773288 1.778279 0.000000 5 C 1.519966 2.164803 2.168106 2.153057 0.000000 6 H 2.165983 2.518621 2.508859 3.068827 1.099413 7 H 2.160488 3.071926 2.513198 2.499171 1.092363 8 O 2.449145 2.752850 3.392677 2.686975 1.429216 9 H 2.624532 2.518396 3.623608 2.971355 1.949051 6 7 8 9 6 H 0.000000 7 H 1.766634 0.000000 8 O 2.090882 2.010743 0.000000 9 H 2.330816 2.814187 0.972367 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 1.210536 -0.242467 -0.021900 2 1 0 1.263594 -0.961190 0.802925 3 1 0 2.084766 0.411157 0.046453 4 1 0 1.254965 -0.795320 -0.962567 5 6 0 -0.078194 0.560434 0.047518 6 1 0 -0.127386 1.130458 0.986326 7 1 0 -0.126632 1.278691 -0.774077 8 8 0 -1.236912 -0.261068 -0.111123 9 1 0 -1.248063 -0.883049 0.636215 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1514023 9.2079169 8.1293743 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 81.5379498552 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) = -154.074091730 A.U. after 12 cycles Convg = 0.4047D-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 = 0.1627847279D-01 E2= -0.5387202603D-01 alpha-beta T2 = 0.1020495424D+00 E2= -0.3352855632D+00 beta-beta T2 = 0.1627847279D-01 E2= -0.5387202603D-01 ANorm= 0.1065179087D+01 E2 = -0.4430296153D+00 EUMP2 = -0.15451712134566D+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=3.36D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-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=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-07 Max=4.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.35D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.18D-10 Max=2.94D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.91D-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. ********************************************************************** 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 -- -20.55743 -11.27530 -11.21999 -1.34748 -1.01129 Alpha occ. eigenvalues -- -0.84411 -0.68121 -0.61841 -0.60184 -0.54265 Alpha occ. eigenvalues -- -0.52331 -0.47933 -0.43867 Alpha virt. eigenvalues -- 0.21938 0.27006 0.29426 0.30675 0.31627 Alpha virt. eigenvalues -- 0.34046 0.39929 0.42129 0.72701 0.75069 Alpha virt. eigenvalues -- 0.78861 0.81073 0.89840 0.91727 1.07073 Alpha virt. eigenvalues -- 1.13200 1.15167 1.17476 1.17876 1.19688 Alpha virt. eigenvalues -- 1.22664 1.27808 1.30306 1.42330 1.61398 Alpha virt. eigenvalues -- 1.72166 1.78275 1.83587 2.04113 2.10872 Alpha virt. eigenvalues -- 2.21651 2.27369 2.41453 2.47047 2.53929 Alpha virt. eigenvalues -- 2.62305 2.70057 2.74536 2.84842 2.98724 Alpha virt. eigenvalues -- 3.18358 4.14088 4.59571 4.81755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163576 0.385569 0.374248 0.387666 0.341351 -0.054169 2 H 0.385569 0.554519 -0.026315 -0.028748 -0.036451 -0.004408 3 H 0.374248 -0.026315 0.543590 -0.023254 -0.032043 0.001042 4 H 0.387666 -0.028748 -0.023254 0.519330 -0.035322 0.004666 5 C 0.341351 -0.036451 -0.032043 -0.035322 4.758788 0.397876 6 H -0.054169 -0.004408 0.001042 0.004666 0.397876 0.592138 7 H -0.044227 0.004201 -0.000854 -0.004367 0.408227 -0.037388 8 O -0.050474 -0.000766 0.003114 0.001866 0.217945 -0.036206 9 H -0.003751 0.003598 -0.000043 -0.000439 -0.027268 -0.004724 7 8 9 1 C -0.044227 -0.050474 -0.003751 2 H 0.004201 -0.000766 0.003598 3 H -0.000854 0.003114 -0.000043 4 H -0.004367 0.001866 -0.000439 5 C 0.408227 0.217945 -0.027268 6 H -0.037388 -0.036206 -0.004724 7 H 0.535887 -0.038169 0.005861 8 O -0.038169 8.382930 0.256009 9 H 0.005861 0.256009 0.341535 Mulliken atomic charges: 1 1 C -0.499790 2 H 0.148801 3 H 0.160514 4 H 0.178602 5 C 0.006898 6 H 0.141173 7 H 0.170830 8 O -0.736250 9 H 0.429222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011874 5 C 0.318901 8 O -0.307028 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 194.8716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3748 Y= -0.1139 Z= 1.3432 Tot= 1.9255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5880 YY= -18.5533 ZZ= -19.0284 XY= 1.0075 XZ= -2.0072 YZ= -1.5137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5314 YY= 1.5033 ZZ= 1.0282 XY= 1.0075 XZ= -2.0072 YZ= -1.5137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6452 YYY= -2.0770 ZZZ= 0.5449 XYY= -3.2680 XXY= -1.1899 XXZ= 2.5330 XZZ= -2.6154 YZZ= -1.0833 YYZ= 1.0204 XYZ= 1.9102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.3637 YYYY= -54.6116 ZZZZ= -32.9788 XXXY= 6.7320 XXXZ= -3.5978 YYYX= 4.1504 YYYZ= -2.3389 ZZZX= -1.7408 ZZZY= -1.1849 XXYY= -33.0456 XXZZ= -31.2502 YYZZ= -12.9693 XXYZ= -2.2895 YYXZ= -1.5084 ZZXY= 0.7638 N-N= 8.153794985522D+01 E-N=-5.246726999662D+02 KE= 1.537306312976D+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 0.000315172 0.000641441 0.000028459 2 1 -0.000032504 -0.000165337 -0.000087150 3 1 -0.000169360 -0.000346284 0.000223403 4 1 -0.000074975 -0.000046338 -0.000070833 5 6 0.000165525 0.000050584 -0.000385764 6 1 -0.000070072 0.000018569 -0.000020210 7 1 -0.000009792 0.000031360 0.000030770 8 8 -0.000332326 0.000229323 0.000491186 9 1 0.000208332 -0.000413318 -0.000209863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641441 RMS 0.000244032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000504257 RMS 0.000143501 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 1 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01305 0.01910 0.05028 0.05677 0.05771 Eigenvalues --- 0.11655 0.13925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21987 0.30370 0.33747 0.34206 Eigenvalues --- 0.34389 0.34541 0.34582 0.41102 0.52896 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.08621007D-06 EMin= 1.30531041D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039653 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06984 -0.00015 0.00000 -0.00045 -0.00045 2.06940 R2 2.06679 0.00044 0.00000 0.00128 0.00128 2.06807 R3 2.06359 0.00010 0.00000 0.00029 0.00029 2.06388 R4 2.87232 -0.00004 0.00000 -0.00015 -0.00015 2.87217 R5 2.07759 -0.00004 0.00000 -0.00012 -0.00012 2.07747 R6 2.06427 -0.00004 0.00000 -0.00012 -0.00012 2.06415 R7 2.70083 -0.00035 0.00000 -0.00085 -0.00085 2.69998 R8 1.83751 -0.00050 0.00000 -0.00095 -0.00095 1.83655 A1 1.88217 -0.00006 0.00000 -0.00009 -0.00009 1.88208 A2 1.89074 -0.00008 0.00000 -0.00043 -0.00043 1.89031 A3 1.93189 0.00015 0.00000 0.00112 0.00112 1.93301 A4 1.90062 -0.00007 0.00000 -0.00077 -0.00077 1.89985 A5 1.93819 0.00003 0.00000 0.00014 0.00014 1.93834 A6 1.91906 0.00002 0.00000 -0.00002 -0.00002 1.91904 A7 1.92924 -0.00008 0.00000 -0.00081 -0.00081 1.92843 A8 1.92898 0.00003 0.00000 0.00043 0.00043 1.92941 A9 1.95919 0.00003 0.00000 0.00013 0.00013 1.95932 A10 1.87481 0.00002 0.00000 0.00018 0.00018 1.87500 A11 1.93534 0.00000 0.00000 -0.00029 -0.00029 1.93506 A12 1.83227 0.00000 0.00000 0.00044 0.00044 1.83272 A13 1.86675 0.00012 0.00000 0.00072 0.00072 1.86748 D1 1.06481 0.00000 0.00000 0.00000 0.00000 1.06481 D2 3.13805 0.00000 0.00000 -0.00002 -0.00002 3.13803 D3 -1.10600 0.00004 0.00000 0.00089 0.00089 -1.10511 D4 -1.02526 -0.00004 0.00000 -0.00072 -0.00072 -1.02598 D5 1.04798 -0.00005 0.00000 -0.00073 -0.00073 1.04724 D6 3.08711 0.00000 0.00000 0.00018 0.00018 3.08729 D7 -3.13001 0.00001 0.00000 0.00017 0.00017 -3.12984 D8 -1.05677 0.00000 0.00000 0.00015 0.00015 -1.05661 D9 0.98237 0.00005 0.00000 0.00106 0.00106 0.98343 D10 1.09752 -0.00005 0.00000 -0.00099 -0.00099 1.09653 D11 -1.06990 0.00003 0.00000 0.00020 0.00020 -1.06970 D12 -3.08941 0.00000 0.00000 -0.00012 -0.00012 -3.08953 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.043141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028780 0.004397 -0.004857 2 1 0 -0.497436 0.932897 0.337840 3 1 0 -0.347100 -0.799294 0.666270 4 1 0 -0.392159 -0.211962 -1.011808 5 6 0 1.485175 0.137979 -0.017351 6 1 0 1.861683 0.344101 0.994740 7 1 0 1.949218 -0.790992 -0.356170 8 8 0 1.933126 1.133095 -0.939554 9 1 0 1.574273 1.983779 -0.636110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095077 0.000000 3 H 1.094375 1.769449 0.000000 4 H 1.092157 1.772946 1.778464 0.000000 5 C 1.519888 2.165364 2.168651 2.153088 0.000000 6 H 2.165282 2.518658 2.508778 3.068428 1.099352 7 H 2.160680 3.072387 2.513669 2.499437 1.092302 8 O 2.448815 2.753080 3.392968 2.687258 1.428767 9 H 2.624159 2.518910 3.623998 2.971411 1.948789 6 7 8 9 6 H 0.000000 7 H 1.766652 0.000000 8 O 2.090242 2.010649 0.000000 9 H 2.330412 2.813949 0.971863 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 1.210366 -0.242358 -0.021803 2 1 0 1.264177 -0.961838 0.801996 3 1 0 2.085121 0.411681 0.046716 4 1 0 1.255405 -0.794531 -0.963016 5 6 0 -0.078432 0.560300 0.047478 6 1 0 -0.127372 1.129351 0.986818 7 1 0 -0.126945 1.279200 -0.773467 8 8 0 -1.236751 -0.261006 -0.111042 9 1 0 -1.247985 -0.883467 0.635237 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1633013 9.2094583 8.1306949 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 81.5467740750 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) = -154.074133061 A.U. after 8 cycles Convg = 0.7594D-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 = 0.1627501142D-01 E2= -0.5386765061D-01 alpha-beta T2 = 0.1020271991D+00 E2= -0.3352540864D+00 beta-beta T2 = 0.1627501142D-01 E2= -0.5386765061D-01 ANorm= 0.1065165350D+01 E2 = -0.4429893876D+00 EUMP2 = -0.15451712244876D+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=9.52D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=3.05D-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=4.47D-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=3.16D-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 0.000056194 0.000002359 0.000011663 2 1 0.000003404 -0.000008120 -0.000001501 3 1 -0.000009216 -0.000005980 -0.000016224 4 1 -0.000037152 -0.000021710 -0.000008700 5 6 0.000032513 0.000136506 -0.000071899 6 1 0.000005625 -0.000028951 0.000034296 7 1 -0.000025140 0.000004587 0.000003450 8 8 -0.000045324 -0.000047310 0.000073839 9 1 0.000019095 -0.000031381 -0.000024924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136506 RMS 0.000040814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094603 RMS 0.000024886 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 1 out of 19 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 1 2 DE= -1.10D-06 DEPred=-1.04D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 3.38D-03 DXNew= 5.0454D-01 1.0153D-02 Trust test= 1.06D+00 RLast= 3.38D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01303 0.01924 0.05344 0.05590 0.05817 Eigenvalues --- 0.11506 0.13962 0.15070 0.16000 0.16000 Eigenvalues --- 0.16440 0.21875 0.30301 0.33052 0.34091 Eigenvalues --- 0.34289 0.34553 0.35429 0.39078 0.52127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.60486136D-08. DIIS coeffs: 1.05984 -0.05984 Iteration 1 RMS(Cart)= 0.00027385 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06940 -0.00001 -0.00003 -0.00003 -0.00005 2.06934 R2 2.06807 0.00000 0.00008 -0.00001 0.00006 2.06813 R3 2.06388 0.00002 0.00002 0.00008 0.00009 2.06397 R4 2.87217 -0.00001 -0.00001 -0.00004 -0.00004 2.87213 R5 2.07747 0.00003 -0.00001 0.00009 0.00008 2.07755 R6 2.06415 -0.00002 -0.00001 -0.00005 -0.00005 2.06410 R7 2.69998 -0.00009 -0.00005 -0.00024 -0.00029 2.69969 R8 1.83655 -0.00004 -0.00006 -0.00008 -0.00014 1.83641 A1 1.88208 0.00000 -0.00001 -0.00005 -0.00005 1.88202 A2 1.89031 -0.00001 -0.00003 0.00001 -0.00001 1.89030 A3 1.93301 -0.00001 0.00007 -0.00001 0.00005 1.93307 A4 1.89985 -0.00003 -0.00005 -0.00027 -0.00031 1.89954 A5 1.93834 0.00001 0.00001 -0.00001 0.00000 1.93834 A6 1.91904 0.00004 0.00000 0.00031 0.00031 1.91935 A7 1.92843 -0.00001 -0.00005 0.00003 -0.00001 1.92841 A8 1.92941 -0.00003 0.00003 -0.00037 -0.00035 1.92906 A9 1.95932 0.00003 0.00001 0.00016 0.00017 1.95949 A10 1.87500 0.00000 0.00001 -0.00011 -0.00010 1.87490 A11 1.93506 0.00002 -0.00002 0.00037 0.00035 1.93541 A12 1.83272 0.00000 0.00003 -0.00011 -0.00008 1.83263 A13 1.86748 0.00002 0.00004 0.00016 0.00020 1.86768 D1 1.06481 0.00001 0.00000 0.00000 0.00000 1.06481 D2 3.13803 -0.00001 0.00000 -0.00035 -0.00035 3.13768 D3 -1.10511 -0.00002 0.00005 -0.00062 -0.00057 -1.10568 D4 -1.02598 0.00002 -0.00004 0.00007 0.00003 -1.02595 D5 1.04724 -0.00001 -0.00004 -0.00028 -0.00032 1.04692 D6 3.08729 -0.00002 0.00001 -0.00055 -0.00054 3.08675 D7 -3.12984 0.00002 0.00001 0.00020 0.00021 -3.12962 D8 -1.05661 0.00000 0.00001 -0.00014 -0.00013 -1.05675 D9 0.98343 -0.00001 0.00006 -0.00042 -0.00036 0.98308 D10 1.09653 0.00001 -0.00006 0.00016 0.00010 1.09663 D11 -1.06970 0.00000 0.00001 -0.00029 -0.00027 -1.06998 D12 -3.08953 -0.00001 -0.00001 -0.00027 -0.00028 -3.08981 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-6.362434D-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) 1.4288 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.835 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3068 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7535 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8534 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0584 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9531 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4908 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5469 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2605 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4293 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8706 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0069 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9985 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.0089 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.7959 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -63.3181 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.7844 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0026 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 176.8887 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3265 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.5395 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.3465 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.8267 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.2895 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -177.0171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01353790 RMS(Int)= 0.02352065 Iteration 2 RMS(Cart)= 0.00046762 RMS(Int)= 0.02351737 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.02351737 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.02351737 Iteration 1 RMS(Cart)= 0.00807067 RMS(Int)= 0.01406400 Iteration 2 RMS(Cart)= 0.00481646 RMS(Int)= 0.01565801 Iteration 3 RMS(Cart)= 0.00287235 RMS(Int)= 0.01785815 Iteration 4 RMS(Cart)= 0.00171208 RMS(Int)= 0.01947075 Iteration 5 RMS(Cart)= 0.00102015 RMS(Int)= 0.02051251 Iteration 6 RMS(Cart)= 0.00060773 RMS(Int)= 0.02115735 Iteration 7 RMS(Cart)= 0.00036199 RMS(Int)= 0.02154922 Iteration 8 RMS(Cart)= 0.00021560 RMS(Int)= 0.02178522 Iteration 9 RMS(Cart)= 0.00012840 RMS(Int)= 0.02192666 Iteration 10 RMS(Cart)= 0.00007647 RMS(Int)= 0.02201120 Iteration 11 RMS(Cart)= 0.00004554 RMS(Int)= 0.02206166 Iteration 12 RMS(Cart)= 0.00002712 RMS(Int)= 0.02209175 Iteration 13 RMS(Cart)= 0.00001615 RMS(Int)= 0.02210968 Iteration 14 RMS(Cart)= 0.00000962 RMS(Int)= 0.02212037 Iteration 15 RMS(Cart)= 0.00000573 RMS(Int)= 0.02212673 Iteration 16 RMS(Cart)= 0.00000341 RMS(Int)= 0.02213052 Iteration 17 RMS(Cart)= 0.00000203 RMS(Int)= 0.02213278 Iteration 18 RMS(Cart)= 0.00000121 RMS(Int)= 0.02213412 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.02213492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029363 0.014371 -0.030680 2 1 0 -0.485345 0.917436 0.389194 3 1 0 -0.345221 -0.786192 0.645389 4 1 0 -0.408971 -0.200564 -1.031999 5 6 0 1.487012 0.116544 -0.012552 6 1 0 1.856867 0.398409 0.983929 7 1 0 1.966606 -0.805259 -0.349236 8 8 0 1.935237 1.116502 -0.929131 9 1 0 1.561178 1.962753 -0.631914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095325 0.000000 3 H 1.094412 1.728473 0.000000 4 H 1.092217 1.809846 1.777823 0.000000 5 C 1.519922 2.166337 2.145902 2.175909 0.000000 6 H 2.175955 2.471650 2.523308 3.091400 1.099644 7 H 2.181092 3.086262 2.516781 2.544638 1.092285 8 O 2.425193 2.763480 3.361524 2.690828 1.428614 9 H 2.586019 2.514678 3.580860 2.953218 1.948743 6 7 8 9 6 H 0.000000 7 H 1.799497 0.000000 8 O 2.044896 2.007592 0.000000 9 H 2.268381 2.811791 0.971802 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 1.199517 -0.244685 -0.028780 2 1 0 1.291260 -0.902983 0.841832 3 1 0 2.060676 0.426222 0.048843 4 1 0 1.271370 -0.802416 -0.965109 5 6 0 -0.080262 0.572022 0.044143 6 1 0 -0.177107 1.077590 1.015863 7 1 0 -0.154379 1.296254 -0.770155 8 8 0 -1.224145 -0.269595 -0.111259 9 1 0 -1.214191 -0.901929 0.626613 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6295523 9.3359212 8.2278707 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 81.6982228261 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) = -154.072621820 A.U. after 11 cycles Convg = 0.2775D-08 -V/T = 2.0021 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 = 0.1624632920D-01 E2= -0.5383609210D-01 alpha-beta T2 = 0.1019297278D+00 E2= -0.3351420071D+00 beta-beta T2 = 0.1624632920D-01 E2= -0.5383609210D-01 ANorm= 0.1065092666D+01 E2 = -0.4428141913D+00 EUMP2 = -0.15451543601167D+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=5.31D-03 Max=3.05D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.30D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.99D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.12D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.80D-07 Max=4.30D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-07 Max=1.48D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.92D-08 Max=4.34D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.09D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.23D-10 Max=3.00D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.34D-11 Max=3.97D-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 0.000923192 -0.008760493 0.014129406 2 1 0.000458887 0.002939493 -0.006892878 3 1 -0.001389771 -0.003681512 -0.001666391 4 1 0.001020525 0.003392359 0.000591957 5 6 -0.001466722 0.014294076 -0.004396433 6 1 -0.002097155 -0.009297670 0.002374050 7 1 -0.000965137 -0.000365606 0.003147207 8 8 0.003454242 0.002073426 -0.007228851 9 1 0.000061939 -0.000594072 -0.000058066 ------------------------------------------------------------------- Cartesian Forces: Max 0.014294076 RMS 0.005329381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007833888 RMS 0.002973564 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 2 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01303 0.01904 0.05306 0.05416 0.05974 Eigenvalues --- 0.11522 0.13813 0.15076 0.16000 0.16000 Eigenvalues --- 0.16422 0.21963 0.30300 0.33043 0.34090 Eigenvalues --- 0.34288 0.34553 0.35418 0.39078 0.52120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53577700D-03 EMin= 1.30324445D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.05211858 RMS(Int)= 0.00179249 Iteration 2 RMS(Cart)= 0.00185255 RMS(Int)= 0.00046101 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00046101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046101 Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00006544 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00007287 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00008315 Iteration 4 RMS(Cart)= 0.00000801 RMS(Int)= 0.00009073 Iteration 5 RMS(Cart)= 0.00000481 RMS(Int)= 0.00009566 Iteration 6 RMS(Cart)= 0.00000288 RMS(Int)= 0.00009873 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00010061 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00010175 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00010244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06987 -0.00041 0.00000 -0.00200 -0.00200 2.06787 R2 2.06814 0.00206 0.00000 0.00830 0.00830 2.07644 R3 2.06399 -0.00156 0.00000 -0.00379 -0.00379 2.06020 R4 2.87224 -0.00067 0.00000 -0.00230 -0.00230 2.86994 R5 2.07803 -0.00094 0.00000 -0.00302 -0.00302 2.07500 R6 2.06412 -0.00109 0.00000 -0.00307 -0.00307 2.06105 R7 2.69969 0.00681 0.00000 0.01425 0.01425 2.71394 R8 1.83644 -0.00056 0.00000 -0.00280 -0.00280 1.83364 A1 1.81950 0.00289 0.00000 0.03227 0.03203 1.85153 A2 1.94872 -0.00193 0.00000 -0.02708 -0.02791 1.92081 A3 1.93406 -0.00073 0.00000 -0.00339 -0.00395 1.93011 A4 1.89872 -0.00029 0.00000 -0.00060 -0.00038 1.89833 A5 1.90683 0.00336 0.00000 0.02827 0.02826 1.93509 A6 1.95078 -0.00274 0.00000 -0.02404 -0.02437 1.92641 A7 1.94292 -0.00394 0.00000 -0.02164 -0.02303 1.91989 A8 1.95805 -0.00229 0.00000 -0.02365 -0.02422 1.93383 A9 1.93095 0.00477 0.00000 0.02829 0.02822 1.95917 A10 1.92619 -0.00134 0.00000 -0.02877 -0.03001 1.89618 A11 1.87178 0.00466 0.00000 0.05391 0.05401 1.92578 A12 1.82883 -0.00128 0.00000 -0.00292 -0.00253 1.82630 A13 1.86767 -0.00038 0.00000 -0.00102 -0.00102 1.86665 D1 0.89028 0.00783 0.00000 0.00000 -0.00001 0.89027 D2 3.05858 0.00136 0.00000 -0.07197 -0.07139 2.98718 D3 -1.18921 0.00141 0.00000 -0.07217 -0.07199 -1.26119 D4 -1.10485 0.00283 0.00000 -0.05327 -0.05365 -1.15850 D5 1.06345 -0.00364 0.00000 -0.12524 -0.12504 0.93842 D6 3.09885 -0.00359 0.00000 -0.12544 -0.12563 2.97322 D7 3.07600 0.00270 0.00000 -0.05604 -0.05603 3.01997 D8 -1.03888 -0.00377 0.00000 -0.12801 -0.12741 -1.16630 D9 0.99651 -0.00372 0.00000 -0.12821 -0.12800 0.86851 D10 1.07603 0.00060 0.00000 0.01012 0.01088 1.08691 D11 -1.04595 -0.00038 0.00000 -0.01438 -0.01529 -1.06124 D12 -3.09332 -0.00035 0.00000 -0.00474 -0.00458 -3.09791 Item Value Threshold Converged? Maximum Force 0.006814 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.134513 0.001800 NO RMS Displacement 0.051921 0.001200 NO Predicted change in Energy=-1.368575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028644 0.007924 -0.008830 2 1 0 -0.492947 0.890576 0.441470 3 1 0 -0.348260 -0.848611 0.600731 4 1 0 -0.395362 -0.129382 -1.026293 5 6 0 1.484307 0.139963 -0.005382 6 1 0 1.836223 0.401195 1.001401 7 1 0 1.955470 -0.796147 -0.307438 8 8 0 1.948169 1.105122 -0.962375 9 1 0 1.579044 1.963360 -0.700282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094268 0.000000 3 H 1.098804 1.752447 0.000000 4 H 1.090213 1.790019 1.779526 0.000000 5 C 1.518706 2.161627 2.168630 2.155913 0.000000 6 H 2.157071 2.445004 2.548434 3.061539 1.098043 7 H 2.161575 3.066047 2.476832 2.547104 1.090658 8 O 2.453748 2.824156 3.396168 2.649570 1.436153 9 H 2.624214 2.597616 3.648879 2.895537 1.953622 6 7 8 9 6 H 0.000000 7 H 1.777894 0.000000 8 O 2.089130 2.010926 0.000000 9 H 2.324269 2.812633 0.970319 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 1.209542 -0.246667 -0.025063 2 1 0 1.335989 -0.847892 0.880455 3 1 0 2.085924 0.414143 -0.076590 4 1 0 1.204253 -0.891408 -0.904179 5 6 0 -0.074231 0.561669 0.045561 6 1 0 -0.118505 1.114181 0.993437 7 1 0 -0.128045 1.275748 -0.777075 8 8 0 -1.242740 -0.258839 -0.109004 9 1 0 -1.249559 -0.884074 0.632989 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2127306 9.1589387 8.1033624 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 81.4384209772 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) = -154.073513505 A.U. after 11 cycles Convg = 0.3061D-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 = 0.1628714277D-01 E2= -0.5387002713D-01 alpha-beta T2 = 0.1021367495D+00 E2= -0.3353772118D+00 beta-beta T2 = 0.1628714277D-01 E2= -0.5387002713D-01 ANorm= 0.1065228161D+01 E2 = -0.4431172661D+00 EUMP2 = -0.15451663077101D+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=5.35D-03 Max=2.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.61D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.32D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.92D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.27D-07 Max=4.77D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.29D-08 Max=4.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=5.68D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-09 Max=1.55D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-10 Max=3.13D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.30D-11 Max=3.49D-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 -0.001057451 -0.003598985 0.006922953 2 1 -0.000919640 0.001975089 -0.003649393 3 1 0.001501500 0.000926347 -0.002101323 4 1 -0.000559259 0.000794136 -0.000756902 5 6 0.000381771 0.004783884 -0.004158216 6 1 0.001400996 -0.002160270 0.000472725 7 1 0.000726374 -0.000601036 0.000700294 8 8 -0.000824594 -0.003479127 0.002033023 9 1 -0.000649697 0.001359963 0.000536840 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922953 RMS 0.002412461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003612803 RMS 0.001204660 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 2 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.37D-03 R= 8.73D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9989D-01 Trust test= 8.73D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.01793 0.05379 0.05528 0.06029 Eigenvalues --- 0.11759 0.14085 0.15071 0.15999 0.16336 Eigenvalues --- 0.16593 0.22452 0.30343 0.33062 0.34098 Eigenvalues --- 0.34289 0.34686 0.35482 0.42186 0.52842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.83750652D-04 EMin= 1.30342921D-02 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.01010731 RMS(Int)= 0.00007967 Iteration 2 RMS(Cart)= 0.00007440 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001767 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06787 0.00048 -0.00001 0.00133 0.00132 2.06919 R2 2.07644 -0.00232 0.00002 -0.00636 -0.00634 2.07010 R3 2.06020 0.00079 -0.00001 0.00204 0.00203 2.06224 R4 2.86994 0.00102 -0.00001 0.00324 0.00323 2.87317 R5 2.07500 0.00037 -0.00001 0.00091 0.00091 2.07591 R6 2.06105 0.00064 -0.00001 0.00167 0.00166 2.06270 R7 2.71394 -0.00361 0.00004 -0.00785 -0.00781 2.70613 R8 1.83364 0.00160 -0.00001 0.00293 0.00292 1.83656 A1 1.85153 0.00159 0.00009 0.01667 0.01669 1.86823 A2 1.92081 -0.00183 -0.00008 -0.01500 -0.01508 1.90573 A3 1.93011 0.00111 -0.00001 0.00803 0.00798 1.93810 A4 1.89833 0.00026 0.00000 -0.00107 -0.00110 1.89724 A5 1.93509 -0.00072 0.00008 -0.00182 -0.00179 1.93330 A6 1.92641 -0.00038 -0.00007 -0.00629 -0.00637 1.92004 A7 1.91989 0.00115 -0.00007 0.00658 0.00651 1.92640 A8 1.93383 0.00017 -0.00007 0.00277 0.00270 1.93653 A9 1.95917 -0.00082 0.00008 -0.00270 -0.00262 1.95655 A10 1.89618 -0.00139 -0.00008 -0.00885 -0.00894 1.88724 A11 1.92578 0.00025 0.00015 -0.00223 -0.00208 1.92370 A12 1.82630 0.00057 -0.00001 0.00389 0.00389 1.83019 A13 1.86665 -0.00023 0.00000 -0.00155 -0.00155 1.86510 D1 0.89027 0.00227 0.00000 0.00000 0.00001 0.89028 D2 2.98718 0.00139 -0.00020 -0.00498 -0.00517 2.98202 D3 -1.26119 0.00169 -0.00020 -0.00002 -0.00020 -1.26140 D4 -1.15850 0.00006 -0.00015 -0.02450 -0.02467 -1.18317 D5 0.93842 -0.00083 -0.00035 -0.02949 -0.02985 0.90856 D6 2.97322 -0.00052 -0.00036 -0.02452 -0.02489 2.94833 D7 3.01997 0.00045 -0.00016 -0.01779 -0.01796 3.00202 D8 -1.16630 -0.00043 -0.00036 -0.02277 -0.02313 -1.18943 D9 0.86851 -0.00013 -0.00036 -0.01780 -0.01817 0.85034 D10 1.08691 0.00033 0.00003 0.00080 0.00083 1.08774 D11 -1.06124 -0.00075 -0.00004 -0.00416 -0.00421 -1.06545 D12 -3.09791 0.00045 -0.00001 0.00513 0.00512 -3.09279 Item Value Threshold Converged? Maximum Force 0.003613 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.029742 0.001800 NO RMS Displacement 0.010110 0.001200 NO Predicted change in Energy=-9.289209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029622 0.009441 -0.003771 2 1 0 -0.500402 0.891674 0.442303 3 1 0 -0.344887 -0.856611 0.588317 4 1 0 -0.393730 -0.113644 -1.025136 5 6 0 1.485172 0.140077 -0.003640 6 1 0 1.846063 0.405608 0.999357 7 1 0 1.957999 -0.798913 -0.297206 8 8 0 1.943442 1.098144 -0.964254 9 1 0 1.573964 1.958224 -0.702971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094967 0.000000 3 H 1.095448 1.761252 0.000000 4 H 1.091288 1.781971 1.776968 0.000000 5 C 1.520417 2.169393 2.166314 2.153625 0.000000 6 H 2.163656 2.460176 2.561720 3.063472 1.098523 7 H 2.165682 3.073873 2.467948 2.555407 1.091535 8 O 2.449650 2.827261 3.386443 2.633346 1.432021 9 H 2.618802 2.598494 3.643173 2.875455 1.950028 6 7 8 9 6 H 0.000000 7 H 1.773267 0.000000 8 O 2.084432 2.010967 0.000000 9 H 2.320038 2.813172 0.971865 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 1.209796 -0.243928 -0.023189 2 1 0 1.344032 -0.849710 0.879008 3 1 0 2.079301 0.418214 -0.097597 4 1 0 1.193043 -0.898950 -0.895871 5 6 0 -0.077377 0.562252 0.047007 6 1 0 -0.130524 1.116225 0.994130 7 1 0 -0.131991 1.282534 -0.771321 8 8 0 -1.238237 -0.261328 -0.110487 9 1 0 -1.242478 -0.887637 0.632642 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1123371 9.1965756 8.1225897 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 81.4986306885 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) = -154.073690529 A.U. after 9 cycles Convg = 0.9568D-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 = 0.1627736818D-01 E2= -0.5386395147D-01 alpha-beta T2 = 0.1020789596D+00 E2= -0.3353141086D+00 beta-beta T2 = 0.1627736818D-01 E2= -0.5386395147D-01 ANorm= 0.1065191859D+01 E2 = -0.4430420115D+00 EUMP2 = -0.15451673254082D+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=2.96D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.53D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=3.21D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=1.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.32D-08 Max=4.58D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=5.71D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=1.55D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.41D-10 Max=3.02D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.22D-11 Max=3.50D-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 -0.000010550 -0.002236361 0.003502070 2 1 0.000012796 0.000945230 -0.002168455 3 1 0.000094643 0.000254068 -0.000275794 4 1 -0.000028300 0.000025059 -0.000385674 5 6 -0.000125884 0.003686687 -0.002165582 6 1 0.000453093 -0.002060520 0.000679164 7 1 -0.000099072 -0.000270082 0.000133212 8 8 -0.000390981 -0.000440970 0.000771897 9 1 0.000094257 0.000096889 -0.000090839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686687 RMS 0.001325550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001817530 RMS 0.000540564 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 2 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-04 DEPred=-9.29D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 6.54D-02 DXNew= 8.4853D-01 1.9629D-01 Trust test= 1.10D+00 RLast= 6.54D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01300 0.01679 0.05362 0.05563 0.05988 Eigenvalues --- 0.11846 0.13937 0.15081 0.15992 0.16377 Eigenvalues --- 0.17041 0.22706 0.30445 0.33134 0.34083 Eigenvalues --- 0.34281 0.34539 0.35295 0.40054 0.52511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.41899857D-06 EMin= 1.30045651D-02 Quartic linear search produced a step of 0.11773. Iteration 1 RMS(Cart)= 0.00193652 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06919 -0.00013 0.00016 -0.00061 -0.00046 2.06873 R2 2.07010 -0.00038 -0.00075 -0.00044 -0.00119 2.06891 R3 2.06224 0.00037 0.00024 0.00103 0.00127 2.06350 R4 2.87317 0.00002 0.00038 -0.00025 0.00013 2.87330 R5 2.07591 0.00027 0.00011 0.00079 0.00090 2.07681 R6 2.06270 0.00015 0.00020 0.00031 0.00050 2.06320 R7 2.70613 -0.00078 -0.00092 -0.00148 -0.00240 2.70373 R8 1.83656 0.00003 0.00034 -0.00036 -0.00002 1.83654 A1 1.86823 0.00068 0.00197 0.00016 0.00212 1.87034 A2 1.90573 -0.00056 -0.00178 0.00047 -0.00131 1.90442 A3 1.93810 -0.00005 0.00094 -0.00092 0.00001 1.93811 A4 1.89724 0.00004 -0.00013 0.00018 0.00005 1.89729 A5 1.93330 0.00041 -0.00021 0.00149 0.00127 1.93457 A6 1.92004 -0.00050 -0.00075 -0.00132 -0.00207 1.91797 A7 1.92640 0.00009 0.00077 0.00079 0.00156 1.92796 A8 1.93653 -0.00057 0.00032 -0.00263 -0.00231 1.93422 A9 1.95655 0.00033 -0.00031 0.00100 0.00070 1.95725 A10 1.88724 -0.00056 -0.00105 -0.00032 -0.00137 1.88587 A11 1.92370 0.00044 -0.00024 -0.00073 -0.00097 1.92273 A12 1.83019 0.00025 0.00046 0.00185 0.00231 1.83250 A13 1.86510 0.00029 -0.00018 0.00224 0.00205 1.86715 D1 0.89028 0.00182 0.00000 0.00000 0.00000 0.89028 D2 2.98202 0.00080 -0.00061 -0.00159 -0.00220 2.97982 D3 -1.26140 0.00095 -0.00002 -0.00035 -0.00037 -1.26177 D4 -1.18317 0.00074 -0.00290 -0.00057 -0.00348 -1.18666 D5 0.90856 -0.00027 -0.00351 -0.00217 -0.00568 0.90288 D6 2.94833 -0.00012 -0.00293 -0.00092 -0.00385 2.94448 D7 3.00202 0.00075 -0.00211 -0.00090 -0.00302 2.99900 D8 -1.18943 -0.00027 -0.00272 -0.00249 -0.00522 -1.19464 D9 0.85034 -0.00012 -0.00214 -0.00125 -0.00339 0.84695 D10 1.08774 0.00036 0.00010 0.00288 0.00298 1.09072 D11 -1.06545 -0.00030 -0.00050 0.00168 0.00119 -1.06426 D12 -3.09279 0.00001 0.00060 0.00141 0.00201 -3.09078 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.003609 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-3.822818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029870 0.008847 -0.002742 2 1 0 -0.501057 0.890681 0.443099 3 1 0 -0.344917 -0.858449 0.586472 4 1 0 -0.392928 -0.111985 -1.025467 5 6 0 1.484870 0.140872 -0.003714 6 1 0 1.847968 0.407369 0.998751 7 1 0 1.956249 -0.799771 -0.295296 8 8 0 1.942178 1.097479 -0.964352 9 1 0 1.575507 1.958958 -0.703751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094725 0.000000 3 H 1.094819 1.761928 0.000000 4 H 1.091960 1.781493 1.777036 0.000000 5 C 1.520484 2.169277 2.166814 2.152682 0.000000 6 H 2.165199 2.461759 2.565349 3.064115 1.098998 7 H 2.164283 3.072655 2.465020 2.554375 1.091800 8 O 2.449241 2.827203 3.385485 2.630448 1.430753 9 H 2.621370 2.601653 3.645612 2.875246 1.950309 6 7 8 9 6 H 0.000000 7 H 1.772984 0.000000 8 O 2.083003 2.011812 0.000000 9 H 2.319521 2.814673 0.971857 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 1.210075 -0.243521 -0.022587 2 1 0 1.344488 -0.848906 0.879558 3 1 0 2.079177 0.417720 -0.100382 4 1 0 1.190749 -0.900564 -0.894537 5 6 0 -0.077815 0.561686 0.047062 6 1 0 -0.133238 1.116670 0.994014 7 1 0 -0.129486 1.282688 -0.771175 8 8 0 -1.237510 -0.261241 -0.110906 9 1 0 -1.245173 -0.886675 0.632921 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1352462 9.1994170 8.1260946 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 81.5152191594 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) = -154.073740591 A.U. after 9 cycles Convg = 0.2449D-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 = 0.1627266620D-01 E2= -0.5385979568D-01 alpha-beta T2 = 0.1020488315D+00 E2= -0.3352761969D+00 beta-beta T2 = 0.1627266620D-01 E2= -0.5385979568D-01 ANorm= 0.1065173302D+01 E2 = -0.4429957882D+00 EUMP2 = -0.15451673637904D+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=2.95D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.54D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.00D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.37D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-07 Max=1.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.32D-08 Max=4.60D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.69D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=1.51D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.41D-10 Max=3.12D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.22D-11 Max=3.55D-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 0.000037142 -0.001775383 0.002569267 2 1 -0.000107325 0.000972215 -0.001959138 3 1 0.000005103 0.000039729 0.000012661 4 1 0.000056972 -0.000019415 0.000028542 5 6 -0.000114920 0.003130868 -0.001233937 6 1 0.000164566 -0.002177550 0.000525806 7 1 0.000029777 0.000007752 -0.000033553 8 8 -0.000097835 -0.000145911 0.000063080 9 1 0.000026521 -0.000032304 0.000027272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130868 RMS 0.001071145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001725984 RMS 0.000476707 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 2 out of 19 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 1 2 3 4 DE= -3.84D-06 DEPred=-3.82D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.9022D-02 Trust test= 1.00D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.01245 0.01715 0.05491 0.05567 0.06098 Eigenvalues --- 0.11880 0.14183 0.15339 0.15981 0.16465 Eigenvalues --- 0.17116 0.22774 0.30452 0.32517 0.34115 Eigenvalues --- 0.34247 0.34524 0.35562 0.37387 0.52547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.75897322D-07. DIIS coeffs: 0.99984 0.00016 Iteration 1 RMS(Cart)= 0.00040874 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06873 0.00003 0.00000 0.00006 0.00006 2.06879 R2 2.06891 -0.00003 0.00000 -0.00009 -0.00009 2.06881 R3 2.06350 -0.00004 0.00000 -0.00007 -0.00007 2.06344 R4 2.87330 0.00008 0.00000 0.00025 0.00025 2.87355 R5 2.07681 0.00001 0.00000 0.00005 0.00005 2.07686 R6 2.06320 0.00002 0.00000 0.00006 0.00006 2.06326 R7 2.70373 -0.00020 0.00000 -0.00060 -0.00060 2.70313 R8 1.83654 -0.00003 0.00000 -0.00008 -0.00008 1.83646 A1 1.87034 0.00057 0.00000 -0.00026 -0.00026 1.87008 A2 1.90442 -0.00056 0.00000 0.00038 0.00038 1.90480 A3 1.93811 0.00003 0.00000 0.00021 0.00021 1.93832 A4 1.89729 0.00003 0.00000 0.00008 0.00008 1.89737 A5 1.93457 0.00031 0.00000 -0.00006 -0.00006 1.93451 A6 1.91797 -0.00037 0.00000 -0.00035 -0.00035 1.91762 A7 1.92796 -0.00016 0.00000 0.00004 0.00004 1.92800 A8 1.93422 -0.00026 0.00000 -0.00004 -0.00004 1.93418 A9 1.95725 0.00025 0.00000 -0.00008 -0.00008 1.95716 A10 1.88587 -0.00052 0.00000 0.00001 0.00001 1.88588 A11 1.92273 0.00067 0.00000 0.00040 0.00040 1.92313 A12 1.83250 0.00001 0.00000 -0.00034 -0.00034 1.83216 A13 1.86715 -0.00004 0.00000 -0.00017 -0.00017 1.86699 D1 0.89028 0.00173 0.00000 0.00000 0.00000 0.89028 D2 2.97982 0.00080 0.00000 0.00001 0.00001 2.97983 D3 -1.26177 0.00080 0.00000 -0.00049 -0.00049 -1.26227 D4 -1.18666 0.00079 0.00000 0.00022 0.00022 -1.18643 D5 0.90288 -0.00014 0.00000 0.00024 0.00024 0.90312 D6 2.94448 -0.00014 0.00000 -0.00027 -0.00027 2.94421 D7 2.99900 0.00079 0.00000 0.00038 0.00038 2.99938 D8 -1.19464 -0.00014 0.00000 0.00040 0.00040 -1.19425 D9 0.84695 -0.00014 0.00000 -0.00011 -0.00011 0.84684 D10 1.09072 0.00023 0.00000 0.00166 0.00166 1.09238 D11 -1.06426 -0.00023 0.00000 0.00137 0.00137 -1.06289 D12 -3.09078 0.00006 0.00000 0.00136 0.00135 -3.08943 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.744938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5205 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.099 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4308 -DE/DX = -0.0002 ! ! R8 R(8,9) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1627 -DE/DX = 0.0006 ! ! A2 A(2,1,4) 109.1154 -DE/DX = -0.0006 ! ! A3 A(2,1,5) 111.0453 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7068 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8427 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 109.8913 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 110.4638 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 110.8226 -DE/DX = -0.0003 ! ! A9 A(1,5,8) 112.142 -DE/DX = 0.0003 ! ! A10 A(6,5,7) 108.0522 -DE/DX = -0.0005 ! ! A11 A(6,5,8) 110.1643 -DE/DX = 0.0007 ! ! A12 A(7,5,8) 104.9945 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.98 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 51.0093 -DE/DX = 0.0017 ! ! D2 D(2,1,5,7) 170.731 -DE/DX = 0.0008 ! ! D3 D(2,1,5,8) -72.2941 -DE/DX = 0.0008 ! ! D4 D(3,1,5,6) -67.9904 -DE/DX = 0.0008 ! ! D5 D(3,1,5,7) 51.7313 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 168.7062 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) 171.8302 -DE/DX = 0.0008 ! ! D8 D(4,1,5,7) -68.4481 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 48.5268 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 62.4938 -DE/DX = 0.0002 ! ! D11 D(6,5,8,9) -60.9777 -DE/DX = -0.0002 ! ! D12 D(7,5,8,9) -177.0887 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01329727 RMS(Int)= 0.02350313 Iteration 2 RMS(Cart)= 0.00048253 RMS(Int)= 0.02349980 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.02349980 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.02349980 Iteration 1 RMS(Cart)= 0.00791994 RMS(Int)= 0.01403016 Iteration 2 RMS(Cart)= 0.00472142 RMS(Int)= 0.01562139 Iteration 3 RMS(Cart)= 0.00281195 RMS(Int)= 0.01781344 Iteration 4 RMS(Cart)= 0.00167356 RMS(Int)= 0.01941686 Iteration 5 RMS(Cart)= 0.00099558 RMS(Int)= 0.02045068 Iteration 6 RMS(Cart)= 0.00059209 RMS(Int)= 0.02108940 Iteration 7 RMS(Cart)= 0.00035207 RMS(Int)= 0.02147683 Iteration 8 RMS(Cart)= 0.00020932 RMS(Int)= 0.02170972 Iteration 9 RMS(Cart)= 0.00012444 RMS(Int)= 0.02184904 Iteration 10 RMS(Cart)= 0.00007398 RMS(Int)= 0.02193217 Iteration 11 RMS(Cart)= 0.00004398 RMS(Int)= 0.02198170 Iteration 12 RMS(Cart)= 0.00002614 RMS(Int)= 0.02201117 Iteration 13 RMS(Cart)= 0.00001554 RMS(Int)= 0.02202871 Iteration 14 RMS(Cart)= 0.00000924 RMS(Int)= 0.02203914 Iteration 15 RMS(Cart)= 0.00000549 RMS(Int)= 0.02204534 Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.02204903 Iteration 17 RMS(Cart)= 0.00000194 RMS(Int)= 0.02205122 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.02205252 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.02205330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030874 0.021279 -0.027100 2 1 0 -0.491976 0.868621 0.491050 3 1 0 -0.343646 -0.843567 0.566819 4 1 0 -0.407433 -0.099482 -1.044909 5 6 0 1.486284 0.120386 0.002365 6 1 0 1.845080 0.461021 0.984009 7 1 0 1.971254 -0.813773 -0.287922 8 8 0 1.943996 1.080948 -0.953651 9 1 0 1.565313 1.938566 -0.697661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095027 0.000000 3 H 1.094771 1.720270 0.000000 4 H 1.091932 1.817565 1.776344 0.000000 5 C 1.520677 2.170755 2.143934 2.175152 0.000000 6 H 2.175987 2.423010 2.581960 3.082935 1.099270 7 H 2.184916 3.082978 2.467840 2.596420 1.091841 8 O 2.425182 2.840106 3.353936 2.632672 1.430435 9 H 2.583304 2.605812 3.603235 2.857613 1.949888 6 7 8 9 6 H 0.000000 7 H 1.805223 0.000000 8 O 2.036816 2.008459 0.000000 9 H 2.255975 2.812125 0.971824 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 1.198851 -0.247021 -0.027409 2 1 0 1.375346 -0.783072 0.910984 3 1 0 2.054914 0.431501 -0.100119 4 1 0 1.205164 -0.911256 -0.894050 5 6 0 -0.079585 0.573491 0.042024 6 1 0 -0.183495 1.068838 1.017845 7 1 0 -0.156436 1.296172 -0.772802 8 8 0 -1.224820 -0.270022 -0.109858 9 1 0 -1.212521 -0.900826 0.629315 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6160400 9.3286078 8.2218623 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 81.6710154120 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) = -154.071454859 A.U. after 11 cycles Convg = 0.2951D-08 -V/T = 2.0021 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 = 0.1624229256D-01 E2= -0.5382896351D-01 alpha-beta T2 = 0.1019668298D+00 E2= -0.3351924123D+00 beta-beta T2 = 0.1624229256D-01 E2= -0.5382896351D-01 ANorm= 0.1065106293D+01 E2 = -0.4428503393D+00 EUMP2 = -0.15451430519825D+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=5.31D-03 Max=3.07D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.61D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.17D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.94D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.66D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.04D-08 Max=4.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=1.59D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.53D-10 Max=3.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.72D-11 Max=4.08D-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 0.000752596 -0.011663493 0.016264400 2 1 0.000262636 0.004780680 -0.008378627 3 1 -0.001444669 -0.003554122 -0.002017240 4 1 0.001057774 0.003294556 0.000923675 5 6 -0.001468892 0.017368743 -0.005987113 6 1 -0.001827920 -0.011229636 0.003538860 7 1 -0.000975329 -0.000217700 0.003135338 8 8 0.003548923 0.001815101 -0.007469059 9 1 0.000094882 -0.000594129 -0.000010233 ------------------------------------------------------------------- Cartesian Forces: Max 0.017368743 RMS 0.006354896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009556841 RMS 0.003327984 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 3 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01245 0.01717 0.05282 0.05531 0.06292 Eigenvalues --- 0.11973 0.14111 0.15333 0.15952 0.16474 Eigenvalues --- 0.17043 0.22849 0.30448 0.32514 0.34114 Eigenvalues --- 0.34246 0.34524 0.35558 0.37386 0.52540 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35591880D-03 EMin= 1.24517552D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05307299 RMS(Int)= 0.00207891 Iteration 2 RMS(Cart)= 0.00209079 RMS(Int)= 0.00042823 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00042822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042822 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00003018 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00003361 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00003834 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00004180 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00004405 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00004544 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06930 -0.00038 0.00000 -0.00059 -0.00059 2.06871 R2 2.06882 0.00213 0.00000 0.00108 0.00108 2.06989 R3 2.06345 -0.00159 0.00000 -0.00154 -0.00154 2.06191 R4 2.87366 -0.00029 0.00000 0.00326 0.00326 2.87692 R5 2.07732 -0.00092 0.00000 -0.00119 -0.00119 2.07613 R6 2.06328 -0.00108 0.00000 -0.00087 -0.00087 2.06241 R7 2.70313 0.00698 0.00000 0.00303 0.00303 2.70617 R8 1.83648 -0.00056 0.00000 -0.00036 -0.00036 1.83613 A1 1.80728 0.00343 0.00000 0.04259 0.04186 1.84914 A2 1.96214 -0.00246 0.00000 -0.03541 -0.03614 1.92599 A3 1.93961 -0.00051 0.00000 0.00704 0.00628 1.94589 A4 1.89630 -0.00028 0.00000 -0.00124 -0.00099 1.89531 A5 1.90287 0.00371 0.00000 0.02542 0.02517 1.92804 A6 1.94908 -0.00314 0.00000 -0.03091 -0.03119 1.91789 A7 1.94243 -0.00379 0.00000 -0.01192 -0.01312 1.92931 A8 1.96301 -0.00259 0.00000 -0.02116 -0.02157 1.94144 A9 1.92843 0.00500 0.00000 0.02414 0.02396 1.95239 A10 1.93646 -0.00185 0.00000 -0.03439 -0.03526 1.90120 A11 1.85907 0.00526 0.00000 0.04925 0.04908 1.90815 A12 1.82835 -0.00128 0.00000 -0.00043 -0.00011 1.82824 A13 1.86698 -0.00038 0.00000 -0.00197 -0.00197 1.86500 D1 0.71575 0.00956 0.00000 0.00000 -0.00001 0.71573 D2 2.90100 0.00215 0.00000 -0.07123 -0.07077 2.83023 D3 -1.34591 0.00219 0.00000 -0.06930 -0.06919 -1.41510 D4 -1.26545 0.00359 0.00000 -0.06957 -0.07003 -1.33549 D5 0.91980 -0.00382 0.00000 -0.14080 -0.14079 0.77901 D6 2.95608 -0.00378 0.00000 -0.13887 -0.13921 2.81686 D7 2.92212 0.00347 0.00000 -0.06535 -0.06528 2.85684 D8 -1.17581 -0.00393 0.00000 -0.13658 -0.13604 -1.31185 D9 0.86046 -0.00389 0.00000 -0.13465 -0.13446 0.72600 D10 1.07235 0.00087 0.00000 0.02106 0.02165 1.09400 D11 -1.03965 -0.00063 0.00000 -0.00854 -0.00926 -1.04891 D12 -3.09271 -0.00030 0.00000 0.00848 0.00862 -3.08409 Item Value Threshold Converged? Maximum Force 0.006985 0.000450 NO RMS Force 0.002094 0.000300 NO Maximum Displacement 0.146260 0.001800 NO RMS Displacement 0.052936 0.001200 NO Predicted change in Energy=-1.305021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032403 0.015289 -0.002556 2 1 0 -0.508745 0.839100 0.538580 3 1 0 -0.343286 -0.901275 0.510311 4 1 0 -0.393777 -0.022085 -1.031412 5 6 0 1.484541 0.143548 0.009179 6 1 0 1.836187 0.469875 0.997543 7 1 0 1.963378 -0.804540 -0.241731 8 8 0 1.949821 1.061738 -0.986403 9 1 0 1.582284 1.932351 -0.760513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094712 0.000000 3 H 1.095340 1.748451 0.000000 4 H 1.091116 1.794361 1.775509 0.000000 5 C 1.522402 2.176522 2.164195 2.153681 0.000000 6 H 2.167597 2.417784 2.620601 3.054738 1.098640 7 H 2.170821 3.069500 2.428091 2.606149 1.091380 8 O 2.447902 2.901670 3.369260 2.582470 1.432041 9 H 2.618557 2.693555 3.654073 2.792494 1.949819 6 7 8 9 6 H 0.000000 7 H 1.782165 0.000000 8 O 2.073465 2.009407 0.000000 9 H 2.300883 2.811572 0.971636 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 1.209500 -0.245115 -0.022809 2 1 0 1.430141 -0.729187 0.933949 3 1 0 2.062361 0.409363 -0.232705 4 1 0 1.138490 -0.989621 -0.817292 5 6 0 -0.078324 0.563940 0.045352 6 1 0 -0.143497 1.105231 0.999168 7 1 0 -0.137758 1.282239 -0.774175 8 8 0 -1.236772 -0.263425 -0.110241 9 1 0 -1.242622 -0.883574 0.637727 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0764380 9.1946840 8.1264045 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 81.4928878433 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) = -154.072673903 A.U. after 11 cycles Convg = 0.2693D-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 = 0.1626051292D-01 E2= -0.5383745352D-01 alpha-beta T2 = 0.1020596651D+00 E2= -0.3352826228D+00 beta-beta T2 = 0.1626051292D-01 E2= -0.5383745352D-01 ANorm= 0.1065166978D+01 E2 = -0.4429575299D+00 EUMP2 = -0.15451563143271D+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=9.60D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=3.21D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.40D-07 Max=4.66D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.87D-07 Max=1.75D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.40D-08 Max=4.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=6.00D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-09 Max=1.53D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.63D-10 Max=3.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.41D-11 Max=3.58D-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 0.000230922 -0.005125660 0.006809435 2 1 0.000069892 0.002652108 -0.004472838 3 1 -0.000062052 -0.000435636 -0.000620778 4 1 -0.000306506 0.000517854 -0.000027295 5 6 -0.000548106 0.006678154 -0.003049653 6 1 0.000342787 -0.004629725 0.001291936 7 1 -0.000123453 -0.000133875 0.000709775 8 8 0.000354826 0.000263641 -0.000536115 9 1 0.000041690 0.000213140 -0.000104467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006809435 RMS 0.002576088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003999394 RMS 0.001133208 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 3 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-03 DEPred=-1.31D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7203D-01 Trust test= 1.02D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.01679 0.05496 0.05542 0.06149 Eigenvalues --- 0.11917 0.14147 0.15414 0.15967 0.16589 Eigenvalues --- 0.17083 0.22730 0.30479 0.32338 0.34124 Eigenvalues --- 0.34244 0.34484 0.35544 0.37046 0.52557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36698140D-05 EMin= 1.24398743D-02 Quartic linear search produced a step of 0.15257. Iteration 1 RMS(Cart)= 0.00872594 RMS(Int)= 0.00009624 Iteration 2 RMS(Cart)= 0.00005991 RMS(Int)= 0.00007569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007569 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000848 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06871 -0.00025 -0.00009 -0.00060 -0.00070 2.06801 R2 2.06989 0.00009 0.00016 -0.00064 -0.00048 2.06942 R3 2.06191 0.00011 -0.00024 0.00092 0.00068 2.06259 R4 2.87692 0.00026 0.00050 0.00130 0.00180 2.87872 R5 2.07613 -0.00010 -0.00018 0.00006 -0.00012 2.07601 R6 2.06241 -0.00010 -0.00013 0.00013 0.00000 2.06241 R7 2.70617 0.00088 0.00046 -0.00034 0.00012 2.70629 R8 1.83613 0.00015 -0.00005 0.00043 0.00037 1.83650 A1 1.84914 0.00168 0.00639 0.00369 0.00994 1.85908 A2 1.92599 -0.00152 -0.00551 -0.00344 -0.00910 1.91690 A3 1.94589 -0.00034 0.00096 -0.00179 -0.00098 1.94491 A4 1.89531 -0.00021 -0.00015 -0.00116 -0.00127 1.89404 A5 1.92804 0.00091 0.00384 0.00064 0.00443 1.93248 A6 1.91789 -0.00045 -0.00476 0.00206 -0.00275 1.91513 A7 1.92931 -0.00044 -0.00200 0.00137 -0.00083 1.92848 A8 1.94144 -0.00087 -0.00329 0.00019 -0.00318 1.93826 A9 1.95239 0.00106 0.00366 0.00033 0.00395 1.95634 A10 1.90120 -0.00122 -0.00538 -0.00190 -0.00743 1.89377 A11 1.90815 0.00133 0.00749 -0.00331 0.00415 1.91231 A12 1.82824 0.00015 -0.00002 0.00324 0.00328 1.83152 A13 1.86500 0.00034 -0.00030 0.00262 0.00231 1.86732 D1 0.71573 0.00400 0.00000 0.00000 0.00000 0.71573 D2 2.83023 0.00157 -0.01080 -0.00135 -0.01206 2.81816 D3 -1.41510 0.00188 -0.01056 0.00304 -0.00750 -1.42260 D4 -1.33549 0.00154 -0.01069 -0.00388 -0.01464 -1.35013 D5 0.77901 -0.00089 -0.02148 -0.00523 -0.02671 0.75230 D6 2.81686 -0.00058 -0.02124 -0.00084 -0.02214 2.79472 D7 2.85684 0.00151 -0.00996 -0.00416 -0.01410 2.84273 D8 -1.31185 -0.00092 -0.02076 -0.00551 -0.02617 -1.33802 D9 0.72600 -0.00061 -0.02051 -0.00112 -0.02160 0.70440 D10 1.09400 0.00050 0.00330 0.00138 0.00477 1.09878 D11 -1.04891 -0.00059 -0.00141 0.00173 0.00019 -1.04871 D12 -3.08409 0.00012 0.00131 0.00379 0.00514 -3.07895 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.023482 0.001800 NO RMS Displacement 0.008722 0.001200 NO Predicted change in Energy=-2.986339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033137 0.013003 0.001297 2 1 0 -0.509966 0.834629 0.544578 3 1 0 -0.343561 -0.911374 0.499675 4 1 0 -0.395275 -0.009659 -1.028103 5 6 0 1.484326 0.146557 0.009774 6 1 0 1.836198 0.472851 0.997997 7 1 0 1.962937 -0.804058 -0.231834 8 8 0 1.950243 1.059234 -0.990660 9 1 0 1.586236 1.932816 -0.769724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 H 1.095088 1.754489 0.000000 4 H 1.091477 1.788659 1.774788 0.000000 5 C 1.523352 2.176386 2.168039 2.152787 0.000000 6 H 2.167784 2.416807 2.629782 3.052436 1.098575 7 H 2.169389 3.066489 2.422097 2.612714 1.091380 8 O 2.452014 2.908614 3.371340 2.577865 1.432105 9 H 2.627265 2.706930 3.664001 2.786817 1.951595 6 7 8 9 6 H 0.000000 7 H 1.777369 0.000000 8 O 2.076441 2.011923 0.000000 9 H 2.306256 2.814553 0.971833 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 1.211935 -0.244225 -0.021895 2 1 0 1.435676 -0.722198 0.936788 3 1 0 2.063169 0.405047 -0.252246 4 1 0 1.132175 -1.001759 -0.803625 5 6 0 -0.078477 0.562516 0.045996 6 1 0 -0.141313 1.108209 0.997383 7 1 0 -0.133436 1.283730 -0.771281 8 8 0 -1.238385 -0.262613 -0.111169 9 1 0 -1.249941 -0.881869 0.637728 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1354940 9.1706110 8.1076362 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 81.4522291973 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) = -154.072706047 A.U. after 9 cycles Convg = 0.4316D-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 = 0.1626131331D-01 E2= -0.5383306944D-01 alpha-beta T2 = 0.1020759624D+00 E2= -0.3352897964D+00 beta-beta T2 = 0.1626131331D-01 E2= -0.5383306944D-01 ANorm= 0.1065175379D+01 E2 = -0.4429559353D+00 EUMP2 = -0.15451566198253D+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=2.85D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.70D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.21D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.49D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-07 Max=4.59D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.78D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-08 Max=4.67D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=6.09D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-09 Max=1.52D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.65D-10 Max=3.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.41D-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 0.000407359 -0.003689483 0.004760281 2 1 -0.000155825 0.002189380 -0.003467969 3 1 0.000026166 0.000002031 -0.000089853 4 1 -0.000092187 -0.000008470 -0.000061766 5 6 -0.000626788 0.005375377 -0.002203625 6 1 0.000344121 -0.003798608 0.001155368 7 1 0.000066127 0.000051678 -0.000067596 8 8 0.000027795 -0.000040155 -0.000079978 9 1 0.000003232 -0.000081751 0.000055138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375377 RMS 0.001956570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003130420 RMS 0.000860890 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 3 out of 19 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 1 2 3 DE= -3.05D-05 DEPred=-2.99D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.4270D+00 1.7365D-01 Trust test= 1.02D+00 RLast= 5.79D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01221 0.01625 0.05552 0.05565 0.06119 Eigenvalues --- 0.11949 0.14100 0.15412 0.15918 0.16593 Eigenvalues --- 0.17215 0.22742 0.30496 0.32520 0.34118 Eigenvalues --- 0.34247 0.34541 0.35615 0.37135 0.52558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.71945691D-07. DIIS coeffs: 1.01023 -0.01023 Iteration 1 RMS(Cart)= 0.00046540 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06801 -0.00001 -0.00001 -0.00005 -0.00006 2.06795 R2 2.06942 -0.00005 0.00000 -0.00013 -0.00013 2.06928 R3 2.06259 0.00009 0.00001 0.00029 0.00029 2.06289 R4 2.87872 -0.00006 0.00002 -0.00021 -0.00019 2.87853 R5 2.07601 0.00002 0.00000 0.00008 0.00008 2.07608 R6 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R7 2.70629 -0.00005 0.00000 -0.00015 -0.00015 2.70614 R8 1.83650 -0.00006 0.00000 -0.00014 -0.00014 1.83636 A1 1.85908 0.00114 0.00010 0.00066 0.00076 1.85984 A2 1.91690 -0.00111 -0.00009 -0.00046 -0.00055 1.91635 A3 1.94491 -0.00003 -0.00001 -0.00011 -0.00012 1.94480 A4 1.89404 -0.00004 -0.00001 -0.00048 -0.00049 1.89355 A5 1.93248 0.00055 0.00005 0.00003 0.00008 1.93255 A6 1.91513 -0.00049 -0.00003 0.00033 0.00030 1.91544 A7 1.92848 -0.00025 -0.00001 0.00029 0.00029 1.92877 A8 1.93826 -0.00044 -0.00003 0.00040 0.00036 1.93862 A9 1.95634 0.00051 0.00004 -0.00001 0.00003 1.95637 A10 1.89377 -0.00094 -0.00008 0.00013 0.00005 1.89382 A11 1.91231 0.00114 0.00004 0.00012 0.00016 1.91247 A12 1.83152 -0.00002 0.00003 -0.00097 -0.00094 1.83058 A13 1.86732 -0.00014 0.00002 -0.00080 -0.00078 1.86654 D1 0.71573 0.00313 0.00000 0.00000 0.00000 0.71574 D2 2.81816 0.00149 -0.00012 0.00062 0.00050 2.81866 D3 -1.42260 0.00149 -0.00008 -0.00035 -0.00043 -1.42303 D4 -1.35013 0.00136 -0.00015 -0.00078 -0.00093 -1.35106 D5 0.75230 -0.00028 -0.00027 -0.00016 -0.00044 0.75187 D6 2.79472 -0.00028 -0.00023 -0.00113 -0.00136 2.79336 D7 2.84273 0.00138 -0.00014 -0.00042 -0.00056 2.84217 D8 -1.33802 -0.00027 -0.00027 0.00020 -0.00007 -1.33809 D9 0.70440 -0.00026 -0.00022 -0.00077 -0.00099 0.70341 D10 1.09878 0.00038 0.00005 0.00100 0.00105 1.09983 D11 -1.04871 -0.00046 0.00000 0.00055 0.00055 -1.04816 D12 -3.07895 0.00011 0.00005 0.00086 0.00092 -3.07804 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.213006D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0915 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5234 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0986 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4321 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.9718 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 106.5173 -DE/DX = 0.0011 ! ! A2 A(2,1,4) 109.8301 -DE/DX = -0.0011 ! ! A3 A(2,1,5) 111.4353 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5204 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7227 -DE/DX = 0.0006 ! ! A6 A(4,1,5) 109.7291 -DE/DX = -0.0005 ! ! A7 A(1,5,6) 110.4938 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.0539 -DE/DX = -0.0004 ! ! A9 A(1,5,8) 112.0902 -DE/DX = 0.0005 ! ! A10 A(6,5,7) 108.5048 -DE/DX = -0.0009 ! ! A11 A(6,5,8) 109.5671 -DE/DX = 0.0011 ! ! A12 A(7,5,8) 104.9382 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9895 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 41.0085 -DE/DX = 0.0031 ! ! D2 D(2,1,5,7) 161.469 -DE/DX = 0.0015 ! ! D3 D(2,1,5,8) -81.5091 -DE/DX = 0.0015 ! ! D4 D(3,1,5,6) -77.3567 -DE/DX = 0.0014 ! ! D5 D(3,1,5,7) 43.1037 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) 160.1257 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 162.8766 -DE/DX = 0.0014 ! ! D8 D(4,1,5,7) -76.663 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) 40.359 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 62.9553 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -60.0869 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -176.4109 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01309342 RMS(Int)= 0.02347905 Iteration 2 RMS(Cart)= 0.00049568 RMS(Int)= 0.02347568 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.02347568 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.02347568 Iteration 1 RMS(Cart)= 0.00779152 RMS(Int)= 0.01398882 Iteration 2 RMS(Cart)= 0.00463927 RMS(Int)= 0.01557666 Iteration 3 RMS(Cart)= 0.00275879 RMS(Int)= 0.01775894 Iteration 4 RMS(Cart)= 0.00163906 RMS(Int)= 0.01935140 Iteration 5 RMS(Cart)= 0.00097323 RMS(Int)= 0.02037584 Iteration 6 RMS(Cart)= 0.00057767 RMS(Int)= 0.02100736 Iteration 7 RMS(Cart)= 0.00034280 RMS(Int)= 0.02138960 Iteration 8 RMS(Cart)= 0.00020340 RMS(Int)= 0.02161888 Iteration 9 RMS(Cart)= 0.00012068 RMS(Int)= 0.02175575 Iteration 10 RMS(Cart)= 0.00007159 RMS(Int)= 0.02183725 Iteration 11 RMS(Cart)= 0.00004247 RMS(Int)= 0.02188569 Iteration 12 RMS(Cart)= 0.00002520 RMS(Int)= 0.02191447 Iteration 13 RMS(Cart)= 0.00001495 RMS(Int)= 0.02193156 Iteration 14 RMS(Cart)= 0.00000887 RMS(Int)= 0.02194169 Iteration 15 RMS(Cart)= 0.00000526 RMS(Int)= 0.02194771 Iteration 16 RMS(Cart)= 0.00000312 RMS(Int)= 0.02195128 Iteration 17 RMS(Cart)= 0.00000185 RMS(Int)= 0.02195340 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.02195465 Iteration 19 RMS(Cart)= 0.00000065 RMS(Int)= 0.02195540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034244 0.027741 -0.021155 2 1 0 -0.503023 0.806690 0.588413 3 1 0 -0.342390 -0.895495 0.480585 4 1 0 -0.408627 0.004672 -1.046328 5 6 0 1.485341 0.126988 0.017529 6 1 0 1.835530 0.525585 0.979803 7 1 0 1.975726 -0.817717 -0.223677 8 8 0 1.952153 1.042757 -0.979544 9 1 0 1.577534 1.912779 -0.762626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094572 0.000000 3 H 1.095017 1.713145 0.000000 4 H 1.091639 1.823328 1.773740 0.000000 5 C 1.523313 2.177497 2.144876 2.175745 0.000000 6 H 2.178490 2.387685 2.648022 3.068029 1.098855 7 H 2.189930 3.072847 2.423984 2.652964 1.091388 8 O 2.427867 2.922689 3.339720 2.579799 1.432027 9 H 2.588625 2.716149 3.621890 2.768790 1.950946 6 7 8 9 6 H 0.000000 7 H 1.809000 0.000000 8 O 2.029805 2.008297 0.000000 9 H 2.242082 2.811518 0.971767 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 1.200357 -0.248750 -0.024386 2 1 0 1.468452 -0.651132 0.957603 3 1 0 2.038958 0.416752 -0.254424 4 1 0 1.145727 -1.015415 -0.799574 5 6 0 -0.079793 0.574406 0.039733 6 1 0 -0.191813 1.063804 1.017192 7 1 0 -0.159439 1.294183 -0.776787 8 8 0 -1.225926 -0.271116 -0.109178 9 1 0 -1.217864 -0.893198 0.637333 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6348873 9.3017825 8.1998693 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 81.6091328119 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) = -154.069807283 A.U. after 11 cycles Convg = 0.3055D-08 -V/T = 2.0021 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 = 0.1623139363D-01 E2= -0.5380500219D-01 alpha-beta T2 = 0.1020153408D+00 E2= -0.3352403459D+00 beta-beta T2 = 0.1623139363D-01 E2= -0.5380500219D-01 ANorm= 0.1065118833D+01 E2 = -0.4428503502D+00 EUMP2 = -0.15451265763362D+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=5.31D-03 Max=2.88D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.77D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.12D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.72D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.06D-07 Max=4.31D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-08 Max=4.53D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=5.93D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-09 Max=1.63D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.77D-10 Max=3.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.91D-11 Max=4.09D-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 0.000757040 -0.014572945 0.017550525 2 1 0.000023165 0.006701036 -0.009092653 3 1 -0.001433351 -0.003345713 -0.002454887 4 1 0.001040138 0.003201567 0.001225131 5 6 -0.001571775 0.019765971 -0.007503544 6 1 -0.001580766 -0.012536063 0.004775472 7 1 -0.000974607 -0.000093108 0.003141578 8 8 0.003662041 0.001455207 -0.007659952 9 1 0.000078116 -0.000575952 0.000018330 ------------------------------------------------------------------- Cartesian Forces: Max 0.019765971 RMS 0.007195540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010861572 RMS 0.003609418 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 4 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01223 0.01630 0.05254 0.05594 0.06323 Eigenvalues --- 0.12036 0.14039 0.15389 0.15872 0.16627 Eigenvalues --- 0.17137 0.22813 0.30493 0.32517 0.34115 Eigenvalues --- 0.34246 0.34541 0.35610 0.37135 0.52551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.51814702D-03 EMin= 1.22277969D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05582658 RMS(Int)= 0.00232797 Iteration 2 RMS(Cart)= 0.00234077 RMS(Int)= 0.00045679 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00045678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045678 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00002037 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00002588 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00002821 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00002971 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06844 -0.00030 0.00000 -0.00131 -0.00131 2.06713 R2 2.06928 0.00210 0.00000 0.00033 0.00033 2.06961 R3 2.06290 -0.00157 0.00000 0.00035 0.00035 2.06325 R4 2.87865 -0.00005 0.00000 0.00405 0.00405 2.88270 R5 2.07654 -0.00087 0.00000 -0.00098 -0.00098 2.07556 R6 2.06242 -0.00105 0.00000 -0.00103 -0.00103 2.06139 R7 2.70614 0.00710 0.00000 0.00444 0.00444 2.71058 R8 1.83637 -0.00054 0.00000 -0.00066 -0.00066 1.83571 A1 1.79703 0.00384 0.00000 0.04879 0.04786 1.84490 A2 1.97268 -0.00289 0.00000 -0.04184 -0.04261 1.93007 A3 1.94628 -0.00026 0.00000 0.00722 0.00633 1.95261 A4 1.89228 -0.00029 0.00000 -0.00516 -0.00491 1.88738 A5 1.90077 0.00393 0.00000 0.02749 0.02714 1.92791 A6 1.94694 -0.00342 0.00000 -0.02786 -0.02816 1.91878 A7 1.94312 -0.00362 0.00000 -0.00945 -0.01069 1.93242 A8 1.96732 -0.00280 0.00000 -0.01947 -0.01984 1.94748 A9 1.92748 0.00513 0.00000 0.02566 0.02542 1.95289 A10 1.94371 -0.00225 0.00000 -0.03654 -0.03728 1.90644 A11 1.84821 0.00572 0.00000 0.04941 0.04913 1.89734 A12 1.82677 -0.00126 0.00000 -0.00354 -0.00322 1.82356 A13 1.86654 -0.00038 0.00000 -0.00439 -0.00439 1.86215 D1 0.54121 0.01086 0.00000 0.00000 -0.00001 0.54120 D2 2.74003 0.00275 0.00000 -0.07183 -0.07140 2.66863 D3 -1.50677 0.00277 0.00000 -0.07165 -0.07156 -1.57834 D4 -1.43007 0.00413 0.00000 -0.07831 -0.07881 -1.50887 D5 0.76875 -0.00398 0.00000 -0.15014 -0.15020 0.61856 D6 2.80513 -0.00396 0.00000 -0.14996 -0.15036 2.65477 D7 2.76521 0.00405 0.00000 -0.07252 -0.07243 2.69278 D8 -1.31915 -0.00407 0.00000 -0.14435 -0.14382 -1.46297 D9 0.71723 -0.00405 0.00000 -0.14417 -0.14398 0.57325 D10 1.08021 0.00107 0.00000 0.02535 0.02597 1.10618 D11 -1.02548 -0.00086 0.00000 -0.00720 -0.00798 -1.03346 D12 -3.08116 -0.00029 0.00000 0.01374 0.01390 -3.06726 Item Value Threshold Converged? Maximum Force 0.007102 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.152436 0.001800 NO RMS Displacement 0.055663 0.001200 NO Predicted change in Energy=-1.414368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036155 0.019194 0.004228 2 1 0 -0.519013 0.772198 0.633834 3 1 0 -0.341896 -0.949602 0.413370 4 1 0 -0.401955 0.085337 -1.022367 5 6 0 1.483464 0.151000 0.024487 6 1 0 1.827067 0.537933 0.993283 7 1 0 1.971744 -0.803917 -0.174639 8 8 0 1.958798 1.020136 -1.012864 9 1 0 1.595946 1.901721 -0.826334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093879 0.000000 3 H 1.095190 1.744870 0.000000 4 H 1.091825 1.796798 1.770889 0.000000 5 C 1.525459 2.183370 2.166679 2.157550 0.000000 6 H 2.172306 2.384989 2.693225 3.039116 1.098338 7 H 2.177421 3.056409 2.391633 2.672801 1.090841 8 O 2.452793 2.985403 3.347716 2.539112 1.434377 9 H 2.626307 2.807304 3.663624 2.707265 1.949762 6 7 8 9 6 H 0.000000 7 H 1.784807 0.000000 8 O 2.067486 2.007476 0.000000 9 H 2.285681 2.808275 0.971415 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 1.212738 -0.244373 -0.020276 2 1 0 1.525937 -0.591439 0.968674 3 1 0 2.035320 0.376531 -0.390787 4 1 0 1.090000 -1.088211 -0.702152 5 6 0 -0.078935 0.564623 0.044007 6 1 0 -0.154596 1.100606 0.999697 7 1 0 -0.144912 1.281054 -0.775938 8 8 0 -1.238288 -0.265637 -0.110930 9 1 0 -1.248262 -0.874951 0.645564 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0905711 9.1539542 8.0961456 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 81.4026176576 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) = -154.071153757 A.U. after 11 cycles Convg = 0.2665D-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 = 0.1624685822D-01 E2= -0.5380319091D-01 alpha-beta T2 = 0.1021165531D+00 E2= -0.3353282423D+00 beta-beta T2 = 0.1624685822D-01 E2= -0.5380319091D-01 ANorm= 0.1065180862D+01 E2 = -0.4429346242D+00 EUMP2 = -0.15451408838088D+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=2.66D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.98D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.39D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.51D-07 Max=4.20D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.82D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.53D-08 Max=4.57D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.29D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.55D-09 Max=1.52D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.83D-10 Max=3.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.49D-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 -0.000192669 -0.007046899 0.006869505 2 1 -0.000124469 0.003765393 -0.004597604 3 1 -0.000151381 -0.000313905 -0.000404481 4 1 0.000268105 0.000533940 0.000411149 5 6 0.000111404 0.008722792 -0.004724048 6 1 0.000236643 -0.005792780 0.002011175 7 1 -0.000283034 -0.000340054 0.000957950 8 8 0.000074532 -0.000003025 -0.000235790 9 1 0.000060869 0.000474539 -0.000287855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008722792 RMS 0.003165721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004900053 RMS 0.001382610 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 4 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-03 DEPred=-1.41D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.4270D+00 1.0389D+00 Trust test= 1.01D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01227 0.01599 0.05486 0.05587 0.06131 Eigenvalues --- 0.11946 0.14116 0.15432 0.15943 0.16619 Eigenvalues --- 0.17238 0.22714 0.30526 0.32220 0.34108 Eigenvalues --- 0.34247 0.34469 0.35526 0.36980 0.52601 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87303813D-05 EMin= 1.22679817D-02 Quartic linear search produced a step of 0.17584. Iteration 1 RMS(Cart)= 0.01065391 RMS(Int)= 0.00012987 Iteration 2 RMS(Cart)= 0.00008469 RMS(Int)= 0.00009837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009837 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000923 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06713 0.00000 -0.00023 0.00025 0.00002 2.06716 R2 2.06961 0.00017 0.00006 -0.00069 -0.00063 2.06898 R3 2.06325 -0.00044 0.00006 -0.00076 -0.00069 2.06256 R4 2.88270 0.00043 0.00071 0.00194 0.00265 2.88535 R5 2.07556 -0.00019 -0.00017 -0.00016 -0.00033 2.07522 R6 2.06139 0.00000 -0.00018 0.00057 0.00039 2.06178 R7 2.71058 0.00071 0.00078 -0.00160 -0.00082 2.70976 R8 1.83571 0.00035 -0.00012 0.00091 0.00079 1.83650 A1 1.84490 0.00175 0.00842 0.00092 0.00915 1.85405 A2 1.93007 -0.00148 -0.00749 -0.00051 -0.00818 1.92188 A3 1.95261 -0.00024 0.00111 -0.00110 -0.00018 1.95243 A4 1.88738 0.00006 -0.00086 0.00116 0.00035 1.88773 A5 1.92791 0.00121 0.00477 0.00074 0.00545 1.93335 A6 1.91878 -0.00117 -0.00495 -0.00105 -0.00607 1.91271 A7 1.93242 -0.00067 -0.00188 -0.00021 -0.00235 1.93007 A8 1.94748 -0.00122 -0.00349 -0.00151 -0.00509 1.94239 A9 1.95289 0.00112 0.00447 -0.00010 0.00432 1.95722 A10 1.90644 -0.00144 -0.00655 -0.00289 -0.00962 1.89681 A11 1.89734 0.00187 0.00864 -0.00143 0.00716 1.90451 A12 1.82356 0.00041 -0.00057 0.00635 0.00585 1.82941 A13 1.86215 0.00079 -0.00077 0.00579 0.00501 1.86716 D1 0.54120 0.00490 0.00000 0.00000 0.00000 0.54120 D2 2.66863 0.00175 -0.01256 -0.00488 -0.01734 2.65129 D3 -1.57834 0.00220 -0.01258 0.00205 -0.01051 -1.58885 D4 -1.50887 0.00209 -0.01386 -0.00094 -0.01490 -1.52377 D5 0.61856 -0.00107 -0.02641 -0.00582 -0.03224 0.58632 D6 2.65477 -0.00061 -0.02644 0.00111 -0.02541 2.62936 D7 2.69278 0.00200 -0.01274 -0.00218 -0.01489 2.67789 D8 -1.46297 -0.00116 -0.02529 -0.00706 -0.03223 -1.49520 D9 0.57325 -0.00070 -0.02532 -0.00013 -0.02540 0.54784 D10 1.10618 0.00060 0.00457 0.00038 0.00506 1.11125 D11 -1.03346 -0.00060 -0.00140 0.00170 0.00014 -1.03331 D12 -3.06726 -0.00001 0.00244 0.00246 0.00494 -3.06232 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.028174 0.001800 NO RMS Displacement 0.010654 0.001200 NO Predicted change in Energy=-4.017445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036911 0.016388 0.008432 2 1 0 -0.520901 0.765321 0.642036 3 1 0 -0.342176 -0.959311 0.400266 4 1 0 -0.401188 0.100246 -1.017019 5 6 0 1.483579 0.154797 0.024519 6 1 0 1.825971 0.540057 0.994210 7 1 0 1.970605 -0.803445 -0.162463 8 8 0 1.958780 1.017262 -1.017848 9 1 0 1.600242 1.902685 -0.839133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093892 0.000000 3 H 1.094856 1.750643 0.000000 4 H 1.091458 1.791401 1.770548 0.000000 5 C 1.526861 2.184491 2.171590 2.154095 0.000000 6 H 2.171708 2.383816 2.702172 3.032938 1.098161 7 H 2.175189 3.052187 2.385353 2.678120 1.091048 8 O 2.457189 2.994579 3.348475 2.531870 1.433942 9 H 2.637565 2.826076 3.674251 2.699287 1.953105 6 7 8 9 6 H 0.000000 7 H 1.778710 0.000000 8 O 2.072134 2.011665 0.000000 9 H 2.295399 2.813928 0.971834 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 1.215389 -0.243749 -0.019834 2 1 0 1.534063 -0.582894 0.970130 3 1 0 2.034571 0.367543 -0.412227 4 1 0 1.080757 -1.099103 -0.684307 5 6 0 -0.079334 0.562971 0.044956 6 1 0 -0.149613 1.104426 0.997765 7 1 0 -0.138175 1.283935 -0.771827 8 8 0 -1.239990 -0.264363 -0.111846 9 1 0 -1.258022 -0.874336 0.644507 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1532921 9.1282394 8.0761653 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 81.3600091615 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) = -154.071216370 A.U. after 9 cycles Convg = 0.6763D-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 = 0.1624599097D-01 E2= -0.5379587999D-01 alpha-beta T2 = 0.1021227899D+00 E2= -0.3353202526D+00 beta-beta T2 = 0.1624599097D-01 E2= -0.5379587999D-01 ANorm= 0.1065182976D+01 E2 = -0.4429120126D+00 EUMP2 = -0.15451412838244D+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=2.62D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.18D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-06 Max=3.25D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.62D-07 Max=4.20D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.58D-08 Max=4.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.30D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=3.25D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.44D-11 Max=3.38D-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 0.000246589 -0.005094518 0.005197639 2 1 -0.000169614 0.003079856 -0.003824776 3 1 -0.000012208 -0.000030370 0.000025011 4 1 -0.000030932 -0.000009741 -0.000033772 5 6 -0.000467228 0.006994612 -0.003179792 6 1 0.000439349 -0.004573992 0.001724467 7 1 0.000038926 0.000080438 -0.000126450 8 8 -0.000041139 -0.000278680 0.000133373 9 1 -0.000003744 -0.000167604 0.000084301 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994612 RMS 0.002439459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003816910 RMS 0.001051583 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 4 out of 19 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 1 2 3 DE= -4.00D-05 DEPred=-4.02D-05 R= 9.96D-01 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 1.7472D+00 2.0685D-01 Trust test= 9.96D-01 RLast= 6.90D-02 DXMaxT set to 1.04D+00 Eigenvalues --- 0.01196 0.01503 0.05558 0.05682 0.06086 Eigenvalues --- 0.11997 0.14128 0.15428 0.16122 0.16601 Eigenvalues --- 0.17398 0.22601 0.30480 0.32949 0.34144 Eigenvalues --- 0.34246 0.34512 0.35537 0.37620 0.52626 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87628895D-06. DIIS coeffs: 0.96843 0.03157 Iteration 1 RMS(Cart)= 0.00069470 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06716 -0.00003 0.00000 -0.00016 -0.00016 2.06700 R2 2.06898 0.00004 0.00002 0.00013 0.00015 2.06913 R3 2.06256 0.00004 0.00002 0.00018 0.00020 2.06276 R4 2.88535 0.00014 -0.00008 0.00058 0.00049 2.88584 R5 2.07522 0.00006 0.00001 0.00018 0.00019 2.07541 R6 2.06178 -0.00003 -0.00001 -0.00005 -0.00006 2.06172 R7 2.70976 -0.00044 0.00003 -0.00128 -0.00126 2.70850 R8 1.83650 -0.00014 -0.00003 -0.00029 -0.00031 1.83619 A1 1.85405 0.00135 -0.00029 0.00050 0.00021 1.85426 A2 1.92188 -0.00125 0.00026 -0.00026 0.00000 1.92188 A3 1.95243 -0.00010 0.00001 -0.00062 -0.00061 1.95182 A4 1.88773 0.00000 -0.00001 0.00004 0.00002 1.88776 A5 1.93335 0.00071 -0.00017 0.00036 0.00019 1.93354 A6 1.91271 -0.00065 0.00019 0.00001 0.00021 1.91292 A7 1.93007 -0.00029 0.00007 0.00063 0.00070 1.93077 A8 1.94239 -0.00060 0.00016 -0.00041 -0.00025 1.94214 A9 1.95722 0.00068 -0.00014 0.00045 0.00031 1.95753 A10 1.89681 -0.00113 0.00030 -0.00035 -0.00005 1.89677 A11 1.90451 0.00140 -0.00023 0.00084 0.00062 1.90512 A12 1.82941 -0.00006 -0.00018 -0.00124 -0.00143 1.82799 A13 1.86716 -0.00024 -0.00016 -0.00097 -0.00113 1.86603 D1 0.54120 0.00382 0.00000 0.00000 0.00000 0.54121 D2 2.65129 0.00179 0.00055 -0.00029 0.00025 2.65155 D3 -1.58885 0.00176 0.00033 -0.00184 -0.00151 -1.59036 D4 -1.52377 0.00172 0.00047 -0.00046 0.00001 -1.52377 D5 0.58632 -0.00030 0.00102 -0.00076 0.00026 0.58658 D6 2.62936 -0.00033 0.00080 -0.00230 -0.00150 2.62786 D7 2.67789 0.00170 0.00047 -0.00074 -0.00027 2.67762 D8 -1.49520 -0.00033 0.00102 -0.00104 -0.00002 -1.49522 D9 0.54784 -0.00036 0.00080 -0.00258 -0.00178 0.54606 D10 1.11125 0.00049 -0.00016 0.00144 0.00128 1.11252 D11 -1.03331 -0.00058 0.00000 -0.00026 -0.00026 -1.03358 D12 -3.06232 0.00010 -0.00016 0.00040 0.00024 -3.06208 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-8.804746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037161 0.016342 0.008376 2 1 0 -0.520946 0.765043 0.642263 3 1 0 -0.342259 -0.959639 0.399857 4 1 0 -0.401604 0.100621 -1.017096 5 6 0 1.483523 0.155462 0.024725 6 1 0 1.826363 0.540573 0.994431 7 1 0 1.970751 -0.802541 -0.162761 8 8 0 1.958833 1.016439 -1.017906 9 1 0 1.600500 1.901701 -0.838889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093807 0.000000 3 H 1.094935 1.750777 0.000000 4 H 1.091565 1.791416 1.770714 0.000000 5 C 1.527121 2.184225 2.172016 2.154553 0.000000 6 H 2.172520 2.384170 2.703160 3.033748 1.098262 7 H 2.175217 3.051875 2.385631 2.678368 1.091015 8 O 2.457120 2.994773 3.348128 2.531874 1.433276 9 H 2.637114 2.826010 3.673700 2.698901 1.951631 6 7 8 9 6 H 0.000000 7 H 1.778735 0.000000 8 O 2.072075 2.010001 0.000000 9 H 2.294503 2.811968 0.971669 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 1.215614 -0.243410 -0.019745 2 1 0 1.534670 -0.580687 0.970640 3 1 0 2.034291 0.367790 -0.413553 4 1 0 1.081195 -1.100050 -0.682779 5 6 0 -0.079828 0.562660 0.044902 6 1 0 -0.150473 1.105691 0.996903 7 1 0 -0.139615 1.282205 -0.773018 8 8 0 -1.239688 -0.264650 -0.111822 9 1 0 -1.257280 -0.873247 0.645437 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1684638 9.1286766 8.0776546 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 81.3690218950 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) = -154.071232408 A.U. after 8 cycles Convg = 0.9454D-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 = 0.1624437862D-01 E2= -0.5379492244D-01 alpha-beta T2 = 0.1021117005D+00 E2= -0.3353067565D+00 beta-beta T2 = 0.1624437862D-01 E2= -0.5379492244D-01 ANorm= 0.1065176257D+01 E2 = -0.4428966014D+00 EUMP2 = -0.15451412900916D+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=2.62D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.99D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.18D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.45D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.61D-07 Max=4.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.89D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.57D-08 Max=4.58D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.23D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=1.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.81D-10 Max=3.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.43D-11 Max=3.40D-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 0.000362939 -0.005050802 0.005215064 2 1 -0.000253784 0.003094782 -0.003789699 3 1 0.000019299 0.000029155 0.000010933 4 1 0.000026927 -0.000014277 0.000030843 5 6 -0.000487747 0.006420152 -0.003143771 6 1 0.000352113 -0.004551679 0.001672364 7 1 -0.000003756 -0.000038839 0.000032195 8 8 -0.000018287 0.000041016 0.000006226 9 1 0.000002295 0.000070492 -0.000034156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420152 RMS 0.002371397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003799874 RMS 0.001042146 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 4 out of 19 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 1 2 3 4 DE= -6.27D-07 DEPred=-8.80D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 4.07D-03 DXMaxT set to 1.04D+00 Eigenvalues --- 0.01219 0.01567 0.05560 0.05902 0.06259 Eigenvalues --- 0.12211 0.14022 0.15204 0.16417 0.16820 Eigenvalues --- 0.18160 0.22737 0.30123 0.33653 0.34235 Eigenvalues --- 0.34467 0.35090 0.35535 0.38749 0.53020 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.20448162D-06. DIIS coeffs: 0.75649 0.23571 0.00780 Iteration 1 RMS(Cart)= 0.00027227 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06700 0.00003 0.00004 0.00005 0.00009 2.06708 R2 2.06913 -0.00003 -0.00003 -0.00002 -0.00005 2.06908 R3 2.06276 -0.00004 -0.00004 -0.00006 -0.00010 2.06266 R4 2.88584 0.00001 -0.00014 0.00015 0.00001 2.88585 R5 2.07541 -0.00001 -0.00004 0.00002 -0.00003 2.07539 R6 2.06172 0.00003 0.00001 0.00004 0.00005 2.06177 R7 2.70850 0.00008 0.00031 -0.00013 0.00018 2.70868 R8 1.83619 0.00006 0.00007 0.00001 0.00008 1.83627 A1 1.85426 0.00131 -0.00012 -0.00008 -0.00021 1.85405 A2 1.92188 -0.00127 0.00006 0.00020 0.00026 1.92214 A3 1.95182 0.00000 0.00015 -0.00017 -0.00002 1.95180 A4 1.88776 0.00003 -0.00001 0.00010 0.00009 1.88784 A5 1.93354 0.00068 -0.00009 -0.00011 -0.00020 1.93335 A6 1.91292 -0.00071 0.00000 0.00007 0.00007 1.91299 A7 1.93077 -0.00036 -0.00015 -0.00026 -0.00041 1.93035 A8 1.94214 -0.00063 0.00010 0.00002 0.00012 1.94226 A9 1.95753 0.00059 -0.00011 0.00003 -0.00008 1.95745 A10 1.89677 -0.00112 0.00009 0.00001 0.00010 1.89686 A11 1.90512 0.00140 -0.00021 0.00018 -0.00002 1.90510 A12 1.82799 0.00012 0.00030 0.00004 0.00034 1.82833 A13 1.86603 0.00010 0.00024 0.00012 0.00036 1.86639 D1 0.54121 0.00380 0.00000 0.00000 0.00000 0.54121 D2 2.65155 0.00172 0.00007 -0.00015 -0.00008 2.65147 D3 -1.59036 0.00184 0.00045 -0.00006 0.00038 -1.58997 D4 -1.52377 0.00170 0.00011 0.00029 0.00040 -1.52336 D5 0.58658 -0.00038 0.00019 0.00014 0.00033 0.58690 D6 2.62786 -0.00026 0.00056 0.00022 0.00079 2.62864 D7 2.67762 0.00169 0.00018 0.00019 0.00038 2.67800 D8 -1.49522 -0.00039 0.00026 0.00004 0.00030 -1.49492 D9 0.54606 -0.00026 0.00063 0.00013 0.00076 0.54682 D10 1.11252 0.00043 -0.00035 -0.00008 -0.00043 1.11209 D11 -1.03358 -0.00051 0.00006 0.00011 0.00017 -1.03341 D12 -3.06208 0.00007 -0.00010 -0.00001 -0.00011 -3.06218 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.048713D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R6 R(5,7) 1.091 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4333 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 106.2413 -DE/DX = 0.0013 ! ! A2 A(2,1,4) 110.1156 -DE/DX = -0.0013 ! ! A3 A(2,1,5) 111.8309 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1604 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.784 -DE/DX = 0.0007 ! ! A6 A(4,1,5) 109.6023 -DE/DX = -0.0007 ! ! A7 A(1,5,6) 110.6248 -DE/DX = -0.0004 ! ! A8 A(1,5,7) 111.2764 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 112.1581 -DE/DX = 0.0006 ! ! A10 A(6,5,7) 108.6767 -DE/DX = -0.0011 ! ! A11 A(6,5,8) 109.1555 -DE/DX = 0.0014 ! ! A12 A(7,5,8) 104.7359 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9159 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) 31.0088 -DE/DX = 0.0038 ! ! D2 D(2,1,5,7) 151.9225 -DE/DX = 0.0017 ! ! D3 D(2,1,5,8) -91.1207 -DE/DX = 0.0018 ! ! D4 D(3,1,5,6) -87.3053 -DE/DX = 0.0017 ! ! D5 D(3,1,5,7) 33.6083 -DE/DX = -0.0004 ! ! D6 D(3,1,5,8) 150.5651 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 153.4166 -DE/DX = 0.0017 ! ! D8 D(4,1,5,7) -85.6698 -DE/DX = -0.0004 ! ! D9 D(4,1,5,8) 31.287 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 63.743 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -59.2195 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -175.444 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01293339 RMS(Int)= 0.02345607 Iteration 2 RMS(Cart)= 0.00050696 RMS(Int)= 0.02345266 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.02345266 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.02345266 Iteration 1 RMS(Cart)= 0.00769101 RMS(Int)= 0.01394648 Iteration 2 RMS(Cart)= 0.00457426 RMS(Int)= 0.01553092 Iteration 3 RMS(Cart)= 0.00271609 RMS(Int)= 0.01770323 Iteration 4 RMS(Cart)= 0.00161093 RMS(Int)= 0.01928460 Iteration 5 RMS(Cart)= 0.00095476 RMS(Int)= 0.02029959 Iteration 6 RMS(Cart)= 0.00056561 RMS(Int)= 0.02092392 Iteration 7 RMS(Cart)= 0.00033498 RMS(Int)= 0.02130099 Iteration 8 RMS(Cart)= 0.00019836 RMS(Int)= 0.02152669 Iteration 9 RMS(Cart)= 0.00011745 RMS(Int)= 0.02166115 Iteration 10 RMS(Cart)= 0.00006954 RMS(Int)= 0.02174104 Iteration 11 RMS(Cart)= 0.00004117 RMS(Int)= 0.02178843 Iteration 12 RMS(Cart)= 0.00002437 RMS(Int)= 0.02181653 Iteration 13 RMS(Cart)= 0.00001443 RMS(Int)= 0.02183317 Iteration 14 RMS(Cart)= 0.00000854 RMS(Int)= 0.02184303 Iteration 15 RMS(Cart)= 0.00000506 RMS(Int)= 0.02184886 Iteration 16 RMS(Cart)= 0.00000299 RMS(Int)= 0.02185232 Iteration 17 RMS(Cart)= 0.00000177 RMS(Int)= 0.02185437 Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.02185558 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.02185630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038520 0.033381 -0.012321 2 1 0 -0.516197 0.731652 0.681446 3 1 0 -0.340761 -0.941904 0.383025 4 1 0 -0.412961 0.115608 -1.034299 5 6 0 1.484487 0.136551 0.033563 6 1 0 1.827643 0.591229 0.972808 7 1 0 1.980842 -0.816739 -0.154182 8 8 0 1.960440 1.000929 -1.006089 9 1 0 1.593028 1.883294 -0.830951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094107 0.000000 3 H 1.094910 1.708982 0.000000 4 H 1.091515 1.825910 1.769845 0.000000 5 C 1.527188 2.185552 2.148655 2.177401 0.000000 6 H 2.182714 2.366052 2.720353 3.045489 1.098485 7 H 2.195598 3.054667 2.386231 2.715542 1.091044 8 O 2.433016 3.008989 3.316589 2.533302 1.433372 9 H 2.598900 2.839446 3.632495 2.681428 1.951993 6 7 8 9 6 H 0.000000 7 H 1.809959 0.000000 8 O 2.025222 2.007505 0.000000 9 H 2.231148 2.810444 0.971717 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 1.203757 -0.249288 -0.020157 2 1 0 1.568046 -0.508774 0.978357 3 1 0 2.010473 0.377304 -0.414390 4 1 0 1.093490 -1.113350 -0.677913 5 6 0 -0.080706 0.574769 0.038045 6 1 0 -0.200324 1.062763 1.014889 7 1 0 -0.162990 1.291849 -0.780126 8 8 0 -1.227516 -0.272388 -0.109287 9 1 0 -1.226880 -0.883576 0.646149 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6780964 9.2613328 8.1646946 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 81.5214570842 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) = -154.068038415 A.U. after 11 cycles Convg = 0.2996D-08 -V/T = 2.0021 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 = 0.1621598695D-01 E2= -0.5376862143D-01 alpha-beta T2 = 0.1020689156D+00 E2= -0.3352803208D+00 beta-beta T2 = 0.1621598695D-01 E2= -0.5376862143D-01 ANorm= 0.1065129518D+01 E2 = -0.4428175636D+00 EUMP2 = -0.15451085597892D+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=2.53D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.86D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=2.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.12D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.74D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.17D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.74D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.27D-08 Max=4.40D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.26D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-09 Max=1.63D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-10 Max=3.32D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.84D-11 Max=3.91D-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 0.000754080 -0.016855444 0.017347160 2 1 -0.000186312 0.008209712 -0.008749601 3 1 -0.001365920 -0.003055037 -0.002865570 4 1 0.001029626 0.003119281 0.001563363 5 6 -0.001524065 0.021185643 -0.008650461 6 1 -0.001422483 -0.012914395 0.005841915 7 1 -0.001007651 0.000049483 0.003144244 8 8 0.003666238 0.000870062 -0.007691242 9 1 0.000056487 -0.000609304 0.000060192 ------------------------------------------------------------------- Cartesian Forces: Max 0.021185643 RMS 0.007639532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011443642 RMS 0.003724223 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 5 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01219 0.01564 0.05313 0.05930 0.06360 Eigenvalues --- 0.12283 0.13981 0.15172 0.16362 0.16781 Eigenvalues --- 0.18183 0.22720 0.30120 0.33653 0.34234 Eigenvalues --- 0.34466 0.35088 0.35530 0.38769 0.53015 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70165711D-03 EMin= 1.21943367D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05931580 RMS(Int)= 0.00255681 Iteration 2 RMS(Cart)= 0.00256881 RMS(Int)= 0.00052405 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00052404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052404 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00003679 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00004673 Iteration 4 RMS(Cart)= 0.00000426 RMS(Int)= 0.00005093 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00005364 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00005531 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00005633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06756 -0.00023 0.00000 -0.00069 -0.00069 2.06688 R2 2.06908 0.00206 0.00000 0.00034 0.00034 2.06942 R3 2.06267 -0.00158 0.00000 -0.00119 -0.00119 2.06148 R4 2.88597 0.00013 0.00000 0.00853 0.00853 2.89450 R5 2.07584 -0.00079 0.00000 -0.00087 -0.00087 2.07496 R6 2.06177 -0.00104 0.00000 -0.00061 -0.00061 2.06116 R7 2.70868 0.00693 0.00000 0.00204 0.00204 2.71073 R8 1.83628 -0.00056 0.00000 -0.00022 -0.00022 1.83606 A1 1.79160 0.00401 0.00000 0.04848 0.04763 1.83922 A2 1.97779 -0.00308 0.00000 -0.04150 -0.04241 1.93538 A3 1.95328 -0.00010 0.00000 0.00570 0.00477 1.95806 A4 1.88650 -0.00024 0.00000 -0.00307 -0.00279 1.88371 A5 1.90140 0.00396 0.00000 0.02830 0.02800 1.92940 A6 1.94459 -0.00355 0.00000 -0.02865 -0.02903 1.91556 A7 1.94463 -0.00345 0.00000 -0.01150 -0.01302 1.93161 A8 1.97088 -0.00292 0.00000 -0.02219 -0.02271 1.94817 A9 1.92846 0.00509 0.00000 0.02779 0.02755 1.95601 A10 1.94622 -0.00244 0.00000 -0.04019 -0.04122 1.90500 A11 1.84091 0.00598 0.00000 0.05451 0.05425 1.89516 A12 1.82454 -0.00125 0.00000 -0.00082 -0.00043 1.82411 A13 1.86639 -0.00044 0.00000 -0.00043 -0.00043 1.86596 D1 0.36668 0.01144 0.00000 0.00000 -0.00001 0.36667 D2 2.57292 0.00301 0.00000 -0.08129 -0.08076 2.49217 D3 -1.67381 0.00296 0.00000 -0.07795 -0.07784 -1.75165 D4 -1.60220 0.00437 0.00000 -0.07800 -0.07852 -1.68072 D5 0.60404 -0.00407 0.00000 -0.15929 -0.15926 0.44478 D6 2.64050 -0.00412 0.00000 -0.15594 -0.15635 2.48415 D7 2.60129 0.00430 0.00000 -0.07481 -0.07472 2.52657 D8 -1.47566 -0.00414 0.00000 -0.15610 -0.15546 -1.63112 D9 0.56080 -0.00419 0.00000 -0.15275 -0.15255 0.40825 D10 1.09268 0.00120 0.00000 0.02499 0.02573 1.11841 D11 -1.01098 -0.00100 0.00000 -0.00885 -0.00976 -1.02075 D12 -3.06525 -0.00031 0.00000 0.01290 0.01308 -3.05217 Item Value Threshold Converged? Maximum Force 0.006928 0.000450 NO RMS Force 0.002067 0.000300 NO Maximum Displacement 0.157361 0.001800 NO RMS Displacement 0.059145 0.001200 NO Predicted change in Energy=-1.538046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041405 0.022180 0.011786 2 1 0 -0.530227 0.689509 0.727329 3 1 0 -0.339534 -0.989221 0.307427 4 1 0 -0.410242 0.198880 -0.999533 5 6 0 1.483619 0.162521 0.038525 6 1 0 1.815726 0.603623 0.987624 7 1 0 1.978264 -0.799467 -0.101379 8 8 0 1.968984 0.976310 -1.038428 9 1 0 1.612815 1.869666 -0.900351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093744 0.000000 3 H 1.095087 1.740924 0.000000 4 H 1.090886 1.799213 1.767690 0.000000 5 C 1.531701 2.192656 2.173179 2.160000 0.000000 6 H 2.176986 2.361911 2.764953 3.011236 1.098023 7 H 2.183340 3.032546 2.361211 2.740136 1.090720 8 O 2.460686 3.073468 3.317211 2.503323 1.434454 9 H 2.642279 2.938493 3.666555 2.625666 1.952568 6 7 8 9 6 H 0.000000 7 H 1.783539 0.000000 8 O 2.065736 2.007867 0.000000 9 H 2.282210 2.810014 0.971599 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 1.218228 -0.244026 -0.017847 2 1 0 1.628584 -0.441521 0.976578 3 1 0 1.995637 0.317489 -0.546574 4 1 0 1.048543 -1.175008 -0.560536 5 6 0 -0.081511 0.564128 0.042775 6 1 0 -0.160121 1.100789 0.997484 7 1 0 -0.147873 1.280620 -0.776923 8 8 0 -1.240575 -0.266818 -0.111362 9 1 0 -1.260478 -0.868439 0.651305 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1475377 9.0959663 8.0504001 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 81.2850632503 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) = -154.069610638 A.U. after 11 cycles Convg = 0.2507D-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 = 0.1622574955D-01 E2= -0.5375069696D-01 alpha-beta T2 = 0.1021541826D+00 E2= -0.3353216129D+00 beta-beta T2 = 0.1622574955D-01 E2= -0.5375069696D-01 ANorm= 0.1065178709D+01 E2 = -0.4428230068D+00 EUMP2 = -0.15451243364464D+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=5.32D-03 Max=2.36D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.58D-07 Max=4.56D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.59D-08 Max=4.42D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.40D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=1.56D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.87D-10 Max=3.16D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.30D-11 Max=3.19D-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 0.001008923 -0.008092781 0.007444886 2 1 -0.000124614 0.004553037 -0.004606625 3 1 -0.000047114 -0.000302512 -0.000923386 4 1 -0.000238278 0.000723709 0.000093097 5 6 -0.001157682 0.009008583 -0.004473740 6 1 0.000429188 -0.005603176 0.002341725 7 1 -0.000128149 -0.000049285 0.000721139 8 8 0.000262770 -0.000228571 -0.000614734 9 1 -0.000005043 -0.000009004 0.000017638 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008583 RMS 0.003366781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005025088 RMS 0.001400711 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 5 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.58D-03 DEPred=-1.54D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.7472D+00 1.0998D+00 Trust test= 1.03D+00 RLast= 3.67D-01 DXMaxT set to 1.10D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01213 0.01496 0.05531 0.05906 0.06274 Eigenvalues --- 0.12246 0.14015 0.15230 0.16473 0.16784 Eigenvalues --- 0.18143 0.22733 0.30098 0.33639 0.34244 Eigenvalues --- 0.34453 0.35100 0.35556 0.38696 0.53018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.86174373D-05 EMin= 1.21315574D-02 Quartic linear search produced a step of 0.22084. Iteration 1 RMS(Cart)= 0.01410184 RMS(Int)= 0.00021518 Iteration 2 RMS(Cart)= 0.00015820 RMS(Int)= 0.00014332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014332 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001431 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001560 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00018 -0.00015 -0.00047 -0.00063 2.06625 R2 2.06942 0.00004 0.00007 -0.00129 -0.00122 2.06820 R3 2.06148 0.00011 -0.00026 0.00135 0.00108 2.06256 R4 2.89450 -0.00035 0.00188 -0.00132 0.00057 2.89506 R5 2.07496 -0.00010 -0.00019 0.00024 0.00005 2.07501 R6 2.06116 -0.00011 -0.00014 0.00037 0.00023 2.06139 R7 2.71073 0.00040 0.00045 -0.00289 -0.00244 2.70829 R8 1.83606 0.00000 -0.00005 0.00013 0.00008 1.83614 A1 1.83922 0.00205 0.01052 0.00527 0.01554 1.85476 A2 1.93538 -0.00183 -0.00937 -0.00451 -0.01415 1.92123 A3 1.95806 -0.00028 0.00105 -0.00152 -0.00075 1.95731 A4 1.88371 -0.00015 -0.00062 -0.00093 -0.00147 1.88224 A5 1.92940 0.00116 0.00618 0.00114 0.00723 1.93662 A6 1.91556 -0.00082 -0.00641 0.00071 -0.00582 1.90975 A7 1.93161 -0.00047 -0.00287 0.00281 -0.00046 1.93115 A8 1.94817 -0.00101 -0.00502 0.00018 -0.00496 1.94320 A9 1.95601 0.00104 0.00608 -0.00146 0.00455 1.96057 A10 1.90500 -0.00151 -0.00910 -0.00166 -0.01103 1.89397 A11 1.89516 0.00188 0.01198 -0.00256 0.00934 1.90450 A12 1.82411 0.00011 -0.00009 0.00252 0.00252 1.82663 A13 1.86596 -0.00004 -0.00009 0.00076 0.00067 1.86663 D1 0.36667 0.00503 0.00000 0.00000 0.00000 0.36667 D2 2.49217 0.00208 -0.01783 -0.00003 -0.01772 2.47444 D3 -1.75165 0.00223 -0.01719 0.00231 -0.01485 -1.76650 D4 -1.68072 0.00188 -0.01734 -0.00638 -0.02386 -1.70458 D5 0.44478 -0.00107 -0.03517 -0.00640 -0.04158 0.40320 D6 2.48415 -0.00092 -0.03453 -0.00406 -0.03871 2.44544 D7 2.52657 0.00186 -0.01650 -0.00637 -0.02283 2.50374 D8 -1.63112 -0.00108 -0.03433 -0.00640 -0.04056 -1.67167 D9 0.40825 -0.00093 -0.03369 -0.00406 -0.03769 0.37056 D10 1.11841 0.00066 0.00568 0.00263 0.00850 1.12691 D11 -1.02075 -0.00074 -0.00216 0.00183 -0.00056 -1.02131 D12 -3.05217 0.00008 0.00289 0.00364 0.00658 -3.04559 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.039392 0.001800 NO RMS Displacement 0.014094 0.001200 NO Predicted change in Energy=-5.959616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041317 0.018388 0.017141 2 1 0 -0.531091 0.681101 0.735810 3 1 0 -0.339035 -0.999735 0.286581 4 1 0 -0.410715 0.219393 -0.990045 5 6 0 1.483223 0.167694 0.039799 6 1 0 1.815028 0.608390 0.989220 7 1 0 1.978340 -0.796066 -0.086540 8 8 0 1.968056 0.969424 -1.044695 9 1 0 1.615511 1.865411 -0.914271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093413 0.000000 3 H 1.094444 1.750400 0.000000 4 H 1.091459 1.790598 1.766688 0.000000 5 C 1.532001 2.192140 2.178168 2.156445 0.000000 6 H 2.176937 2.360885 2.778444 3.003788 1.098047 7 H 2.180160 3.025809 2.356040 2.748647 1.090842 8 O 2.463645 3.082056 3.312485 2.494812 1.433166 9 H 2.650302 2.955209 3.670335 2.611649 1.951921 6 7 8 9 6 H 0.000000 7 H 1.776633 0.000000 8 O 2.071371 2.008762 0.000000 9 H 2.289801 2.810737 0.971643 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 1.220530 -0.241742 -0.017499 2 1 0 1.637711 -0.427430 0.975996 3 1 0 1.989295 0.300930 -0.576351 4 1 0 1.039254 -1.187866 -0.530598 5 6 0 -0.082218 0.562041 0.044187 6 1 0 -0.155982 1.107532 0.994296 7 1 0 -0.144074 1.281070 -0.773802 8 8 0 -1.241151 -0.266345 -0.112704 9 1 0 -1.266865 -0.865268 0.651966 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2223175 9.0818949 8.0420119 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 81.2824117779 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) = -154.069710427 A.U. after 9 cycles Convg = 0.7300D-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 = 0.1622199544D-01 E2= -0.5374677460D-01 alpha-beta T2 = 0.1021292043D+00 E2= -0.3352919062D+00 beta-beta T2 = 0.1622199544D-01 E2= -0.5374677460D-01 ANorm= 0.1065163459D+01 E2 = -0.4427854554D+00 EUMP2 = -0.15451249588243D+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=5.32D-03 Max=2.36D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.63D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.68D-07 Max=4.57D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.65D-08 Max=4.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=6.45D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.58D-09 Max=1.50D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.86D-10 Max=3.16D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.24D-11 Max=3.14D-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 0.000625544 -0.005302990 0.004626848 2 1 -0.000298156 0.003332347 -0.003248399 3 1 -0.000042918 0.000010924 -0.000059173 4 1 -0.000122654 -0.000004820 -0.000033093 5 6 -0.000846325 0.006056091 -0.002923888 6 1 0.000460647 -0.004155478 0.001798163 7 1 0.000088246 0.000026130 -0.000038397 8 8 0.000134970 0.000068044 -0.000136813 9 1 0.000000647 -0.000030249 0.000014752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056091 RMS 0.002264016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003576704 RMS 0.000981296 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 5 out of 19 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 1 2 3 DE= -6.22D-05 DEPred=-5.96D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 9.40D-02 DXNew= 1.8497D+00 2.8198D-01 Trust test= 1.04D+00 RLast= 9.40D-02 DXMaxT set to 1.10D+00 Eigenvalues --- 0.01198 0.01451 0.05572 0.05890 0.06255 Eigenvalues --- 0.12289 0.14001 0.15261 0.16465 0.16785 Eigenvalues --- 0.18121 0.22703 0.30123 0.33644 0.34243 Eigenvalues --- 0.34469 0.35091 0.35567 0.38626 0.53016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.25685344D-06. DIIS coeffs: 1.01216 -0.01216 Iteration 1 RMS(Cart)= 0.00052393 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06625 0.00002 -0.00001 0.00007 0.00006 2.06631 R2 2.06820 -0.00001 -0.00001 -0.00001 -0.00002 2.06818 R3 2.06256 0.00007 0.00001 0.00016 0.00018 2.06273 R4 2.89506 0.00001 0.00001 0.00000 0.00001 2.89507 R5 2.07501 0.00003 0.00000 0.00004 0.00004 2.07505 R6 2.06139 0.00002 0.00000 0.00006 0.00006 2.06146 R7 2.70829 0.00016 -0.00003 0.00060 0.00057 2.70886 R8 1.83614 -0.00003 0.00000 -0.00002 -0.00002 1.83612 A1 1.85476 0.00122 0.00019 0.00000 0.00019 1.85496 A2 1.92123 -0.00127 -0.00017 -0.00052 -0.00069 1.92053 A3 1.95731 -0.00001 -0.00001 -0.00006 -0.00007 1.95724 A4 1.88224 -0.00008 -0.00002 -0.00061 -0.00063 1.88162 A5 1.93662 0.00071 0.00009 0.00036 0.00045 1.93707 A6 1.90975 -0.00053 -0.00007 0.00077 0.00070 1.91044 A7 1.93115 -0.00025 -0.00001 0.00046 0.00046 1.93161 A8 1.94320 -0.00053 -0.00006 0.00054 0.00048 1.94368 A9 1.96057 0.00066 0.00006 0.00037 0.00042 1.96099 A10 1.89397 -0.00109 -0.00013 -0.00024 -0.00037 1.89360 A11 1.90450 0.00122 0.00011 -0.00042 -0.00030 1.90420 A12 1.82663 -0.00003 0.00003 -0.00082 -0.00079 1.82584 A13 1.86663 -0.00004 0.00001 -0.00013 -0.00012 1.86651 D1 0.36667 0.00358 0.00000 0.00000 0.00000 0.36667 D2 2.47444 0.00167 -0.00022 0.00038 0.00017 2.47461 D3 -1.76650 0.00171 -0.00018 -0.00005 -0.00023 -1.76673 D4 -1.70458 0.00157 -0.00029 -0.00020 -0.00049 -1.70507 D5 0.40320 -0.00034 -0.00051 0.00018 -0.00033 0.40287 D6 2.44544 -0.00030 -0.00047 -0.00026 -0.00073 2.44471 D7 2.50374 0.00157 -0.00028 -0.00016 -0.00044 2.50330 D8 -1.67167 -0.00034 -0.00049 0.00022 -0.00027 -1.67195 D9 0.37056 -0.00029 -0.00046 -0.00021 -0.00067 0.36989 D10 1.12691 0.00044 0.00010 -0.00001 0.00009 1.12700 D11 -1.02131 -0.00057 -0.00001 -0.00055 -0.00056 -1.02187 D12 -3.04559 0.00014 0.00008 0.00033 0.00041 -3.04518 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-3.528797D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0915 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.532 -DE/DX = 0.0 ! ! R5 R(5,6) 1.098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4332 -DE/DX = 0.0002 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.2701 -DE/DX = 0.0012 ! ! A2 A(2,1,4) 110.0782 -DE/DX = -0.0013 ! ! A3 A(2,1,5) 112.1455 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8445 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 110.9604 -DE/DX = 0.0007 ! ! A6 A(4,1,5) 109.4204 -DE/DX = -0.0005 ! ! A7 A(1,5,6) 110.6469 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.3373 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 112.3322 -DE/DX = 0.0007 ! ! A10 A(6,5,7) 108.5164 -DE/DX = -0.0011 ! ! A11 A(6,5,8) 109.1199 -DE/DX = 0.0012 ! ! A12 A(7,5,8) 104.6583 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9499 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 21.0085 -DE/DX = 0.0036 ! ! D2 D(2,1,5,7) 141.7752 -DE/DX = 0.0017 ! ! D3 D(2,1,5,8) -101.2132 -DE/DX = 0.0017 ! ! D4 D(3,1,5,6) -97.665 -DE/DX = 0.0016 ! ! D5 D(3,1,5,7) 23.1016 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) 140.1132 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 143.4535 -DE/DX = 0.0016 ! ! D8 D(4,1,5,7) -95.7798 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) 21.2318 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 64.5671 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -58.5166 -DE/DX = -0.0006 ! ! D12 D(7,5,8,9) -174.4995 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01282709 RMS(Int)= 0.02343976 Iteration 2 RMS(Cart)= 0.00051648 RMS(Int)= 0.02343633 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.02343632 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.02343632 Iteration 1 RMS(Cart)= 0.00762941 RMS(Int)= 0.01391866 Iteration 2 RMS(Cart)= 0.00453607 RMS(Int)= 0.01550095 Iteration 3 RMS(Cart)= 0.00269154 RMS(Int)= 0.01766680 Iteration 4 RMS(Cart)= 0.00159490 RMS(Int)= 0.01924106 Iteration 5 RMS(Cart)= 0.00094427 RMS(Int)= 0.02025006 Iteration 6 RMS(Cart)= 0.00055877 RMS(Int)= 0.02086987 Iteration 7 RMS(Cart)= 0.00033054 RMS(Int)= 0.02124372 Iteration 8 RMS(Cart)= 0.00019549 RMS(Int)= 0.02146721 Iteration 9 RMS(Cart)= 0.00011561 RMS(Int)= 0.02160018 Iteration 10 RMS(Cart)= 0.00006836 RMS(Int)= 0.02167908 Iteration 11 RMS(Cart)= 0.00004042 RMS(Int)= 0.02172583 Iteration 12 RMS(Cart)= 0.00002390 RMS(Int)= 0.02175351 Iteration 13 RMS(Cart)= 0.00001413 RMS(Int)= 0.02176988 Iteration 14 RMS(Cart)= 0.00000836 RMS(Int)= 0.02177957 Iteration 15 RMS(Cart)= 0.00000494 RMS(Int)= 0.02178530 Iteration 16 RMS(Cart)= 0.00000292 RMS(Int)= 0.02178869 Iteration 17 RMS(Cart)= 0.00000173 RMS(Int)= 0.02179069 Iteration 18 RMS(Cart)= 0.00000102 RMS(Int)= 0.02179187 Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.02179258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043198 0.037345 -0.001056 2 1 0 -0.528641 0.642323 0.769996 3 1 0 -0.337344 -0.981215 0.270598 4 1 0 -0.421499 0.235957 -1.005514 5 6 0 1.483858 0.150035 0.050310 6 1 0 1.819281 0.657875 0.964564 7 1 0 1.986687 -0.809569 -0.077511 8 8 0 1.969268 0.953823 -1.032799 9 1 0 1.609588 1.847425 -0.905588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093698 0.000000 3 H 1.094432 1.709347 0.000000 4 H 1.091555 1.824568 1.765517 0.000000 5 C 1.532070 2.193273 2.155233 2.180030 0.000000 6 H 2.187764 2.356021 2.796289 3.013356 1.098304 7 H 2.200806 3.025415 2.356218 2.784542 1.090879 8 O 2.440173 3.096232 3.280804 2.496366 1.433465 9 H 2.612712 2.971847 3.629760 2.594634 1.952096 6 7 8 9 6 H 0.000000 7 H 1.807578 0.000000 8 O 2.024733 2.005600 0.000000 9 H 2.226313 2.808475 0.971636 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 1.208944 -0.248086 -0.015679 2 1 0 1.671358 -0.356007 0.969563 3 1 0 1.965568 0.308102 -0.577779 4 1 0 1.051174 -1.201208 -0.523774 5 6 0 -0.082745 0.574069 0.037611 6 1 0 -0.206584 1.066104 1.011694 7 1 0 -0.166813 1.289519 -0.781583 8 8 0 -1.229258 -0.273532 -0.110382 9 1 0 -1.237836 -0.874146 0.653337 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7536408 9.2127531 8.1223672 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 81.4277877613 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) = -154.066648026 A.U. after 11 cycles Convg = 0.3026D-08 -V/T = 2.0021 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 = 0.1619629372D-01 E2= -0.5372245171D-01 alpha-beta T2 = 0.1020993540D+00 E2= -0.3352781990D+00 beta-beta T2 = 0.1619629372D-01 E2= -0.5372245171D-01 ANorm= 0.1065125317D+01 E2 = -0.4427231024D+00 EUMP2 = -0.15450937112860D+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=2.38D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=2.91D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.08D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.73D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.19D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-07 Max=4.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.51D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-08 Max=4.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.37D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-09 Max=1.62D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-10 Max=3.10D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.51D-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 0.001038262 -0.017752697 0.015591815 2 1 -0.000385219 0.008835289 -0.007361686 3 1 -0.001235092 -0.002634946 -0.003281962 4 1 0.000977648 0.003016758 0.001936116 5 6 -0.001620936 0.020807704 -0.008852949 6 1 -0.001361427 -0.012128086 0.006371103 7 1 -0.001060508 0.000195392 0.003181745 8 8 0.003605960 0.000285617 -0.007691295 9 1 0.000041311 -0.000625031 0.000107112 ------------------------------------------------------------------- Cartesian Forces: Max 0.020807704 RMS 0.007483857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011044205 RMS 0.003615401 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 6 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01197 0.01446 0.05322 0.05911 0.06364 Eigenvalues --- 0.12347 0.13968 0.15216 0.16403 0.16757 Eigenvalues --- 0.18138 0.22684 0.30118 0.33644 0.34243 Eigenvalues --- 0.34467 0.35090 0.35563 0.38641 0.53011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.96106297D-03 EMin= 1.19688256D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06424475 RMS(Int)= 0.00301085 Iteration 2 RMS(Cart)= 0.00303020 RMS(Int)= 0.00059164 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00059162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059162 Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00002817 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00003139 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00003578 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00003898 Iteration 5 RMS(Cart)= 0.00000192 RMS(Int)= 0.00004104 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00004231 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 -0.00013 0.00000 -0.00067 -0.00067 2.06612 R2 2.06818 0.00197 0.00000 -0.00024 -0.00024 2.06794 R3 2.06274 -0.00157 0.00000 0.00012 0.00012 2.06286 R4 2.89519 0.00000 0.00000 0.00745 0.00745 2.90265 R5 2.07549 -0.00072 0.00000 -0.00067 -0.00067 2.07482 R6 2.06146 -0.00103 0.00000 -0.00050 -0.00050 2.06096 R7 2.70886 0.00678 0.00000 0.00398 0.00398 2.71284 R8 1.83613 -0.00058 0.00000 -0.00037 -0.00037 1.83576 A1 1.79314 0.00386 0.00000 0.05361 0.05250 1.84564 A2 1.97607 -0.00303 0.00000 -0.05022 -0.05121 1.92486 A3 1.95852 0.00000 0.00000 0.00577 0.00466 1.96317 A4 1.88032 -0.00018 0.00000 -0.00615 -0.00584 1.87447 A5 1.90500 0.00374 0.00000 0.03232 0.03188 1.93688 A6 1.94218 -0.00346 0.00000 -0.02591 -0.02631 1.91587 A7 1.94585 -0.00330 0.00000 -0.00897 -0.01065 1.93520 A8 1.97230 -0.00288 0.00000 -0.02195 -0.02244 1.94986 A9 1.93203 0.00478 0.00000 0.02995 0.02959 1.96162 A10 1.94283 -0.00238 0.00000 -0.04487 -0.04583 1.89699 A11 1.84033 0.00592 0.00000 0.05604 0.05560 1.89592 A12 1.82206 -0.00118 0.00000 -0.00287 -0.00245 1.81962 A13 1.86651 -0.00048 0.00000 -0.00169 -0.00169 1.86481 D1 0.19215 0.01104 0.00000 0.00000 -0.00001 0.19214 D2 2.39594 0.00284 0.00000 -0.08541 -0.08486 2.31108 D3 -1.85063 0.00271 0.00000 -0.08308 -0.08300 -1.93363 D4 -1.78358 0.00414 0.00000 -0.08742 -0.08801 -1.87159 D5 0.42021 -0.00406 0.00000 -0.17282 -0.17286 0.24735 D6 2.45682 -0.00419 0.00000 -0.17049 -0.17100 2.28582 D7 2.42671 0.00410 0.00000 -0.08455 -0.08442 2.34229 D8 -1.65268 -0.00410 0.00000 -0.16995 -0.16927 -1.82195 D9 0.38393 -0.00423 0.00000 -0.16762 -0.16741 0.21652 D10 1.10748 0.00123 0.00000 0.02623 0.02704 1.13452 D11 -0.99924 -0.00099 0.00000 -0.01317 -0.01421 -1.01345 D12 -3.04833 -0.00035 0.00000 0.01431 0.01454 -3.03379 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.167735 0.001800 NO RMS Displacement 0.064032 0.001200 NO Predicted change in Energy=-1.719529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045270 0.022486 0.022542 2 1 0 -0.540192 0.593073 0.813040 3 1 0 -0.336815 -1.020168 0.181837 4 1 0 -0.426083 0.322122 -0.955633 5 6 0 1.482577 0.177307 0.054991 6 1 0 1.806103 0.672992 0.979718 7 1 0 1.987563 -0.786433 -0.020032 8 8 0 1.980356 0.925360 -1.064607 9 1 0 1.629760 1.827262 -0.978857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093345 0.000000 3 H 1.094304 1.744226 0.000000 4 H 1.091616 1.792941 1.761689 0.000000 5 C 1.536014 2.199794 2.181794 2.164560 0.000000 6 H 2.183329 2.353565 2.845260 2.975122 1.097949 7 H 2.188281 2.997764 2.344807 2.816014 1.090612 8 O 2.469864 3.160559 3.272305 2.483288 1.435572 9 H 2.658146 3.072915 3.649998 2.548034 1.952653 6 7 8 9 6 H 0.000000 7 H 1.778300 0.000000 8 O 2.067201 2.005349 0.000000 9 H 2.280230 2.806914 0.971441 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 1.224518 -0.240300 -0.015344 2 1 0 1.732502 -0.282510 0.951906 3 1 0 1.937411 0.221495 -0.705295 4 1 0 1.022678 -1.248794 -0.381165 5 6 0 -0.083520 0.562819 0.042744 6 1 0 -0.166908 1.106673 0.992883 7 1 0 -0.154349 1.278620 -0.777040 8 8 0 -1.243254 -0.268840 -0.112904 9 1 0 -1.271295 -0.859879 0.657540 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2245670 9.0339754 8.0021429 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 81.1640384007 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) = -154.068369552 A.U. after 10 cycles Convg = 0.9609D-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 = 0.1620961119D-01 E2= -0.5370622346D-01 alpha-beta T2 = 0.1022072358D+00 E2= -0.3353404267D+00 beta-beta T2 = 0.1620961119D-01 E2= -0.5370622346D-01 ANorm= 0.1065188461D+01 E2 = -0.4427528736D+00 EUMP2 = -0.15451112242571D+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=5.31D-03 Max=2.34D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.67D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.41D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-06 Max=3.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.60D-07 Max=4.27D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-07 Max=1.64D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.67D-08 Max=4.73D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.60D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-09 Max=1.50D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-10 Max=3.01D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-11 Max=2.86D-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 0.000639425 -0.007189564 0.004993211 2 1 0.000097303 0.004058908 -0.002977981 3 1 0.000227864 -0.000284366 -0.000828149 4 1 0.000157940 0.000843666 0.000347039 5 6 -0.000368621 0.007995054 -0.004556661 6 1 -0.000010906 -0.004433925 0.002253829 7 1 -0.000358804 -0.000219653 0.000870605 8 8 -0.000356880 -0.000863816 -0.000074515 9 1 -0.000027322 0.000093696 -0.000027377 ------------------------------------------------------------------- Cartesian Forces: Max 0.007995054 RMS 0.002824778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004036617 RMS 0.001164422 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 6 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-03 DEPred=-1.72D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.8497D+00 1.1993D+00 Trust test= 1.02D+00 RLast= 4.00D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01185 0.01393 0.05528 0.05857 0.06250 Eigenvalues --- 0.12252 0.14014 0.15226 0.16484 0.16766 Eigenvalues --- 0.18187 0.22839 0.30071 0.33659 0.34268 Eigenvalues --- 0.34477 0.35089 0.35557 0.38959 0.53034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.13778108D-05 EMin= 1.18453322D-02 Quartic linear search produced a step of 0.24942. Iteration 1 RMS(Cart)= 0.01793884 RMS(Int)= 0.00031353 Iteration 2 RMS(Cart)= 0.00024525 RMS(Int)= 0.00019154 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019154 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001949 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00002124 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002237 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 -0.00008 -0.00017 -0.00022 -0.00039 2.06573 R2 2.06794 0.00009 -0.00006 -0.00127 -0.00133 2.06661 R3 2.06286 -0.00013 0.00003 0.00079 0.00081 2.06367 R4 2.90265 -0.00089 0.00186 -0.00312 -0.00126 2.90138 R5 2.07482 -0.00011 -0.00017 0.00036 0.00020 2.07502 R6 2.06096 -0.00003 -0.00013 0.00079 0.00066 2.06162 R7 2.71284 -0.00046 0.00099 -0.00677 -0.00578 2.70706 R8 1.83576 0.00009 -0.00009 0.00023 0.00014 1.83589 A1 1.84564 0.00191 0.01309 0.00674 0.01951 1.86515 A2 1.92486 -0.00116 -0.01277 -0.00231 -0.01548 1.90937 A3 1.96317 -0.00056 0.00116 -0.00412 -0.00334 1.95983 A4 1.87447 0.00024 -0.00146 0.00282 0.00147 1.87594 A5 1.93688 0.00067 0.00795 -0.00108 0.00674 1.94363 A6 1.91587 -0.00098 -0.00656 -0.00151 -0.00825 1.90762 A7 1.93520 -0.00063 -0.00266 0.00037 -0.00280 1.93240 A8 1.94986 -0.00099 -0.00560 -0.00200 -0.00777 1.94208 A9 1.96162 0.00041 0.00738 -0.00383 0.00345 1.96507 A10 1.89699 -0.00110 -0.01143 -0.00117 -0.01295 1.88404 A11 1.89592 0.00199 0.01387 0.00177 0.01553 1.91145 A12 1.81962 0.00041 -0.00061 0.00522 0.00474 1.82436 A13 1.86481 0.00006 -0.00042 0.00151 0.00109 1.86590 D1 0.19214 0.00404 0.00000 0.00000 0.00000 0.19214 D2 2.31108 0.00150 -0.02116 -0.00262 -0.02361 2.28747 D3 -1.93363 0.00163 -0.02070 0.00014 -0.02053 -1.95417 D4 -1.87159 0.00153 -0.02195 -0.00510 -0.02722 -1.89882 D5 0.24735 -0.00101 -0.04311 -0.00772 -0.05084 0.19652 D6 2.28582 -0.00088 -0.04265 -0.00495 -0.04776 2.23807 D7 2.34229 0.00144 -0.02106 -0.00696 -0.02795 2.31434 D8 -1.82195 -0.00110 -0.04222 -0.00958 -0.05156 -1.87352 D9 0.21652 -0.00097 -0.04176 -0.00682 -0.04848 0.16804 D10 1.13452 0.00053 0.00674 0.00279 0.00978 1.14430 D11 -1.01345 -0.00036 -0.00354 0.00362 -0.00023 -1.01368 D12 -3.03379 -0.00019 0.00363 0.00159 0.00527 -3.02852 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.051677 0.001800 NO RMS Displacement 0.017931 0.001200 NO Predicted change in Energy=-8.742870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043969 0.017867 0.027275 2 1 0 -0.537497 0.582201 0.822830 3 1 0 -0.333285 -1.029070 0.154491 4 1 0 -0.424692 0.348062 -0.941533 5 6 0 1.482110 0.183823 0.056077 6 1 0 1.801714 0.677848 0.983177 7 1 0 1.986431 -0.781866 -0.001360 8 8 0 1.977445 0.915538 -1.071457 9 1 0 1.629742 1.819596 -0.996500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093138 0.000000 3 H 1.093602 1.756296 0.000000 4 H 1.092047 1.783402 1.762417 0.000000 5 C 1.535346 2.196685 2.185510 2.158262 0.000000 6 H 2.180796 2.346650 2.856311 2.961445 1.098054 7 H 2.182411 2.984993 2.338051 2.823859 1.090961 8 O 2.469643 3.166129 3.259436 2.471674 1.432514 9 H 2.663766 3.088371 3.645978 2.527674 1.950761 6 7 8 9 6 H 0.000000 7 H 1.770367 0.000000 8 O 2.075789 2.006581 0.000000 9 H 2.291787 2.808048 0.971512 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 1.225296 -0.238326 -0.016041 2 1 0 1.740533 -0.263278 0.947733 3 1 0 1.923292 0.195005 -0.737838 4 1 0 1.010829 -1.259172 -0.339221 5 6 0 -0.084460 0.560535 0.044320 6 1 0 -0.157423 1.116165 0.988605 7 1 0 -0.147991 1.278953 -0.774237 8 8 0 -1.242219 -0.268071 -0.114123 9 1 0 -1.276503 -0.856352 0.658267 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2832822 9.0430069 8.0129530 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 81.2194231506 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) = -154.068529544 A.U. after 10 cycles Convg = 0.3173D-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 = 0.1620189898D-01 E2= -0.5370610030D-01 alpha-beta T2 = 0.1021330609D+00 E2= -0.3352691117D+00 beta-beta T2 = 0.1620189898D-01 E2= -0.5370610030D-01 ANorm= 0.1065146403D+01 E2 = -0.4426813123D+00 EUMP2 = -0.15451121085583D+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=5.31D-03 Max=2.47D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.33D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.06D-06 Max=3.09D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.69D-07 Max=4.25D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.71D-08 Max=4.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.51D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.58D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=3.05D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.98D-11 Max=2.91D-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 0.000093045 -0.003560530 0.002459321 2 1 -0.000264161 0.002233987 -0.001701410 3 1 -0.000064703 0.000048059 0.000016829 4 1 -0.000058150 -0.000059369 0.000056076 5 6 -0.000320213 0.003791283 -0.002114577 6 1 0.000348802 -0.002497044 0.001259154 7 1 0.000097447 0.000017755 -0.000020408 8 8 0.000159673 -0.000016467 0.000089426 9 1 0.000008260 0.000042325 -0.000044411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791283 RMS 0.001409549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002202317 RMS 0.000612325 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 6 out of 19 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 1 2 3 DE= -8.84D-05 DEPred=-8.74D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.0170D+00 3.5239D-01 Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 1.20D+00 Eigenvalues --- 0.01150 0.01354 0.05587 0.05852 0.06241 Eigenvalues --- 0.12336 0.14012 0.15392 0.16489 0.16785 Eigenvalues --- 0.18176 0.22931 0.30552 0.33660 0.34271 Eigenvalues --- 0.34476 0.35086 0.35557 0.38966 0.53036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.15390144D-06. DIIS coeffs: 0.97163 0.02837 Iteration 1 RMS(Cart)= 0.00115580 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06573 0.00003 0.00001 0.00008 0.00009 2.06582 R2 2.06661 -0.00003 0.00004 -0.00008 -0.00004 2.06657 R3 2.06367 -0.00005 -0.00002 -0.00012 -0.00014 2.06353 R4 2.90138 0.00042 0.00004 0.00130 0.00134 2.90272 R5 2.07502 0.00004 -0.00001 0.00011 0.00011 2.07513 R6 2.06162 0.00003 -0.00002 0.00011 0.00009 2.06171 R7 2.70706 0.00004 0.00016 -0.00011 0.00005 2.70711 R8 1.83589 0.00003 0.00000 0.00005 0.00005 1.83594 A1 1.86515 0.00067 -0.00055 -0.00007 -0.00062 1.86453 A2 1.90937 -0.00080 0.00044 -0.00059 -0.00015 1.90922 A3 1.95983 0.00003 0.00009 -0.00001 0.00009 1.95992 A4 1.87594 -0.00008 -0.00004 -0.00039 -0.00043 1.87551 A5 1.94363 0.00048 -0.00019 0.00052 0.00033 1.94396 A6 1.90762 -0.00031 0.00023 0.00049 0.00073 1.90834 A7 1.93240 -0.00018 0.00008 0.00015 0.00024 1.93264 A8 1.94208 -0.00034 0.00022 0.00013 0.00035 1.94244 A9 1.96507 0.00064 -0.00010 0.00146 0.00136 1.96644 A10 1.88404 -0.00068 0.00037 -0.00100 -0.00063 1.88342 A11 1.91145 0.00064 -0.00044 -0.00023 -0.00067 1.91078 A12 1.82436 -0.00011 -0.00013 -0.00066 -0.00080 1.82356 A13 1.86590 0.00010 -0.00003 0.00068 0.00065 1.86656 D1 0.19214 0.00220 0.00000 0.00000 0.00000 0.19214 D2 2.28747 0.00099 0.00067 -0.00106 -0.00040 2.28707 D3 -1.95417 0.00104 0.00058 -0.00086 -0.00028 -1.95445 D4 -1.89882 0.00100 0.00077 -0.00026 0.00051 -1.89831 D5 0.19652 -0.00021 0.00144 -0.00133 0.00011 0.19663 D6 2.23807 -0.00016 0.00135 -0.00113 0.00023 2.23829 D7 2.31434 0.00100 0.00079 -0.00042 0.00037 2.31471 D8 -1.87352 -0.00021 0.00146 -0.00148 -0.00002 -1.87354 D9 0.16804 -0.00016 0.00138 -0.00128 0.00009 0.16812 D10 1.14430 0.00027 -0.00028 0.00005 -0.00023 1.14407 D11 -1.01368 -0.00042 0.00001 -0.00101 -0.00100 -1.01468 D12 -3.02852 0.00014 -0.00015 0.00059 0.00044 -3.02808 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.003287 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-8.473715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044672 0.017613 0.027305 2 1 0 -0.538286 0.581555 0.823152 3 1 0 -0.334002 -1.029267 0.154764 4 1 0 -0.426397 0.347429 -0.941153 5 6 0 1.482066 0.184100 0.055806 6 1 0 1.802005 0.677954 0.982949 7 1 0 1.987025 -0.781311 -0.001625 8 8 0 1.978779 0.915810 -1.071159 9 1 0 1.631481 1.820118 -0.997039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093187 0.000000 3 H 1.093579 1.755910 0.000000 4 H 1.091972 1.783285 1.762062 0.000000 5 C 1.536052 2.197410 2.186356 2.159359 0.000000 6 H 2.181632 2.347720 2.857100 2.962632 1.098111 7 H 2.183325 2.985776 2.339468 2.825132 1.091008 8 O 2.471383 3.167927 3.261161 2.474840 1.432542 9 H 2.666045 3.091120 3.648119 2.531166 1.951247 6 7 8 9 6 H 0.000000 7 H 1.770048 0.000000 8 O 2.075376 2.006038 0.000000 9 H 2.292154 2.807969 0.971536 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 1.226313 -0.238021 -0.016023 2 1 0 1.741727 -0.262362 0.947726 3 1 0 1.924297 0.195816 -0.737492 4 1 0 1.013574 -1.259128 -0.339268 5 6 0 -0.084761 0.560042 0.044286 6 1 0 -0.158390 1.115929 0.988435 7 1 0 -0.149160 1.278656 -0.774094 8 8 0 -1.242941 -0.268032 -0.114102 9 1 0 -1.277826 -0.856785 0.657931 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3092528 9.0308565 8.0044240 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 81.1979925929 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) = -154.068531879 A.U. after 8 cycles Convg = 0.7860D-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 = 0.1620225305D-01 E2= -0.5370323766D-01 alpha-beta T2 = 0.1021442459D+00 E2= -0.3352731855D+00 beta-beta T2 = 0.1620225305D-01 E2= -0.5370323766D-01 ANorm= 0.1065151985D+01 E2 = -0.4426796608D+00 EUMP2 = -0.15451121153972D+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=5.31D-03 Max=2.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.37D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.41D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.68D-07 Max=4.25D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-08 Max=4.77D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.49D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.57D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.97D-11 Max=2.91D-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 0.000388310 -0.003483310 0.002487644 2 1 -0.000197062 0.002265544 -0.001723724 3 1 0.000029199 -0.000000002 0.000007885 4 1 -0.000002718 0.000004821 -0.000012934 5 6 -0.000377980 0.003759698 -0.002037183 6 1 0.000227411 -0.002508439 0.001267953 7 1 -0.000021353 -0.000016137 -0.000006831 8 8 -0.000033248 -0.000024479 0.000018385 9 1 -0.000012559 0.000002304 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759698 RMS 0.001401050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002202673 RMS 0.000603546 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 6 out of 19 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 1 2 3 4 DE= -6.84D-07 DEPred=-8.47D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 3.00D-03 DXMaxT set to 1.20D+00 Eigenvalues --- 0.01160 0.01351 0.05578 0.05757 0.06233 Eigenvalues --- 0.12737 0.13885 0.15783 0.16495 0.16787 Eigenvalues --- 0.18104 0.23852 0.32753 0.33914 0.34324 Eigenvalues --- 0.34787 0.35103 0.35818 0.39732 0.53007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.20696822D-07. DIIS coeffs: 0.81996 0.17445 0.00560 Iteration 1 RMS(Cart)= 0.00025060 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06582 0.00000 -0.00001 0.00002 0.00001 2.06583 R2 2.06657 -0.00001 0.00002 0.00000 0.00001 2.06658 R3 2.06353 0.00001 0.00002 0.00000 0.00002 2.06355 R4 2.90272 -0.00010 -0.00023 -0.00001 -0.00025 2.90247 R5 2.07513 0.00001 -0.00002 0.00004 0.00002 2.07515 R6 2.06171 0.00000 -0.00002 0.00003 0.00001 2.06171 R7 2.70711 -0.00004 0.00002 -0.00008 -0.00006 2.70705 R8 1.83594 0.00001 -0.00001 0.00001 0.00000 1.83594 A1 1.86453 0.00077 0.00000 -0.00003 -0.00003 1.86450 A2 1.90922 -0.00074 0.00011 0.00004 0.00015 1.90938 A3 1.95992 -0.00002 0.00000 -0.00012 -0.00012 1.95981 A4 1.87551 0.00002 0.00007 0.00003 0.00010 1.87561 A5 1.94396 0.00037 -0.00010 -0.00013 -0.00023 1.94373 A6 1.90834 -0.00040 -0.00008 0.00021 0.00013 1.90847 A7 1.93264 -0.00019 -0.00003 -0.00008 -0.00011 1.93253 A8 1.94244 -0.00037 -0.00002 -0.00005 -0.00007 1.94237 A9 1.96644 0.00030 -0.00026 0.00006 -0.00021 1.96623 A10 1.88342 -0.00064 0.00019 0.00000 0.00018 1.88360 A11 1.91078 0.00082 0.00003 0.00012 0.00015 1.91093 A12 1.82356 0.00008 0.00012 -0.00004 0.00008 1.82364 A13 1.86656 -0.00001 -0.00012 0.00008 -0.00004 1.86651 D1 0.19214 0.00220 0.00000 0.00000 0.00000 0.19214 D2 2.28707 0.00101 0.00020 -0.00009 0.00012 2.28719 D3 -1.95445 0.00106 0.00017 -0.00013 0.00003 -1.95441 D4 -1.89831 0.00098 0.00006 0.00022 0.00028 -1.89803 D5 0.19663 -0.00021 0.00026 0.00013 0.00039 0.19702 D6 2.23829 -0.00017 0.00023 0.00008 0.00031 2.23860 D7 2.31471 0.00098 0.00009 0.00012 0.00021 2.31492 D8 -1.87354 -0.00021 0.00029 0.00003 0.00032 -1.87322 D9 0.16812 -0.00017 0.00026 -0.00001 0.00024 0.16837 D10 1.14407 0.00026 -0.00001 -0.00041 -0.00043 1.14365 D11 -1.01468 -0.00031 0.00018 -0.00044 -0.00026 -1.01493 D12 -3.02808 0.00002 -0.00011 -0.00047 -0.00058 -3.02866 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-5.035356D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5361 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0981 -DE/DX = 0.0 ! ! R6 R(5,7) 1.091 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4325 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8296 -DE/DX = 0.0008 ! ! A2 A(2,1,4) 109.3904 -DE/DX = -0.0007 ! ! A3 A(2,1,5) 112.2952 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4588 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3807 -DE/DX = 0.0004 ! ! A6 A(4,1,5) 109.34 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 110.732 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.2935 -DE/DX = -0.0004 ! ! A9 A(1,5,8) 112.6684 -DE/DX = 0.0003 ! ! A10 A(6,5,7) 107.9118 -DE/DX = -0.0006 ! ! A11 A(6,5,8) 109.4797 -DE/DX = 0.0008 ! ! A12 A(7,5,8) 104.4824 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9458 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 11.0088 -DE/DX = 0.0022 ! ! D2 D(2,1,5,7) 131.0396 -DE/DX = 0.001 ! ! D3 D(2,1,5,8) -111.9816 -DE/DX = 0.0011 ! ! D4 D(3,1,5,6) -108.7649 -DE/DX = 0.001 ! ! D5 D(3,1,5,7) 11.2659 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) 128.2447 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) 132.6233 -DE/DX = 0.001 ! ! D8 D(4,1,5,7) -107.3459 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) 9.6329 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 65.5506 -DE/DX = 0.0003 ! ! D11 D(6,5,8,9) -58.1367 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) -173.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01278485 RMS(Int)= 0.02343564 Iteration 2 RMS(Cart)= 0.00052462 RMS(Int)= 0.02343218 Iteration 3 RMS(Cart)= 0.00001046 RMS(Int)= 0.02343218 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.02343218 Iteration 1 RMS(Cart)= 0.00761334 RMS(Int)= 0.01391133 Iteration 2 RMS(Cart)= 0.00452952 RMS(Int)= 0.01549324 Iteration 3 RMS(Cart)= 0.00268857 RMS(Int)= 0.01765754 Iteration 4 RMS(Cart)= 0.00159338 RMS(Int)= 0.01923019 Iteration 5 RMS(Cart)= 0.00094339 RMS(Int)= 0.02023794 Iteration 6 RMS(Cart)= 0.00055822 RMS(Int)= 0.02085686 Iteration 7 RMS(Cart)= 0.00033019 RMS(Int)= 0.02123011 Iteration 8 RMS(Cart)= 0.00019527 RMS(Int)= 0.02145320 Iteration 9 RMS(Cart)= 0.00011546 RMS(Int)= 0.02158591 Iteration 10 RMS(Cart)= 0.00006827 RMS(Int)= 0.02166465 Iteration 11 RMS(Cart)= 0.00004036 RMS(Int)= 0.02171130 Iteration 12 RMS(Cart)= 0.00002386 RMS(Int)= 0.02173891 Iteration 13 RMS(Cart)= 0.00001411 RMS(Int)= 0.02175525 Iteration 14 RMS(Cart)= 0.00000834 RMS(Int)= 0.02176491 Iteration 15 RMS(Cart)= 0.00000493 RMS(Int)= 0.02177062 Iteration 16 RMS(Cart)= 0.00000292 RMS(Int)= 0.02177400 Iteration 17 RMS(Cart)= 0.00000172 RMS(Int)= 0.02177600 Iteration 18 RMS(Cart)= 0.00000102 RMS(Int)= 0.02177718 Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.02177787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046789 0.038865 0.011500 2 1 0 -0.536891 0.538499 0.851607 3 1 0 -0.330581 -1.009300 0.140896 4 1 0 -0.434844 0.365291 -0.955607 5 6 0 1.482788 0.167320 0.067609 6 1 0 1.808327 0.725563 0.955738 7 1 0 1.992749 -0.795296 0.007450 8 8 0 1.978210 0.900419 -1.058982 9 1 0 1.625031 1.802638 -0.987211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093441 0.000000 3 H 1.093587 1.715621 0.000000 4 H 1.091987 1.818361 1.761445 0.000000 5 C 1.535986 2.198074 2.162894 2.182539 0.000000 6 H 2.191939 2.354971 2.872045 2.968982 1.098354 7 H 2.203533 2.981726 2.336978 2.857910 1.091013 8 O 2.447208 3.179162 3.227577 2.473839 1.432511 9 H 2.627413 3.106961 3.606111 2.511981 1.951190 6 7 8 9 6 H 0.000000 7 H 1.801741 0.000000 8 O 2.029417 2.003232 0.000000 9 H 2.229067 2.806035 0.971538 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 1.214380 -0.245084 -0.012251 2 1 0 1.772960 -0.196783 0.926508 3 1 0 1.899811 0.202996 -0.737055 4 1 0 1.022822 -1.270657 -0.334652 5 6 0 -0.085034 0.572328 0.038895 6 1 0 -0.208299 1.073569 1.008403 7 1 0 -0.169488 1.288177 -0.780090 8 8 0 -1.230596 -0.274329 -0.112583 9 1 0 -1.249111 -0.866133 0.657684 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8396924 9.1703231 8.0860415 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 81.3563230141 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) = -154.066100455 A.U. after 10 cycles Convg = 0.9924D-08 -V/T = 2.0021 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 = 0.1617738917D-01 E2= -0.5367912609D-01 alpha-beta T2 = 0.1020937963D+00 E2= -0.3352318623D+00 beta-beta T2 = 0.1617738917D-01 E2= -0.5367912609D-01 ANorm= 0.1065104959D+01 E2 = -0.4425901144D+00 EUMP2 = -0.15450869056951D+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=5.29D-03 Max=2.53D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-04 Max=2.89D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.15D-06 Max=2.94D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.26D-07 Max=4.11D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.42D-08 Max=4.68D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.63D-09 Max=1.55D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=2.95D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.02D-11 Max=3.10D-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 0.001149984 -0.016709746 0.012416130 2 1 -0.000502182 0.008133278 -0.005183120 3 1 -0.001059941 -0.002081404 -0.003594636 4 1 0.000965684 0.002843148 0.002413142 5 6 -0.001442019 0.018624746 -0.008076364 6 1 -0.001434048 -0.010197952 0.006131025 7 1 -0.001183211 0.000368384 0.003239173 8 8 0.003463378 -0.000374167 -0.007485050 9 1 0.000042354 -0.000606287 0.000139699 ------------------------------------------------------------------- Cartesian Forces: Max 0.018624746 RMS 0.006665534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009582801 RMS 0.003268678 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 7 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01158 0.01349 0.05340 0.05817 0.06306 Eigenvalues --- 0.12739 0.13840 0.15762 0.16401 0.16752 Eigenvalues --- 0.18126 0.23834 0.32709 0.33903 0.34323 Eigenvalues --- 0.34776 0.35098 0.35822 0.39777 0.53003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18394841D-03 EMin= 1.15817117D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06899399 RMS(Int)= 0.00345523 Iteration 2 RMS(Cart)= 0.00348585 RMS(Int)= 0.00068015 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00068010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068010 Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00005473 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00006097 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00006952 Iteration 4 RMS(Cart)= 0.00000632 RMS(Int)= 0.00007575 Iteration 5 RMS(Cart)= 0.00000376 RMS(Int)= 0.00007978 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00008226 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00008377 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00008468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06630 -0.00004 0.00000 -0.00051 -0.00051 2.06580 R2 2.06658 0.00184 0.00000 -0.00074 -0.00074 2.06584 R3 2.06356 -0.00163 0.00000 -0.00019 -0.00019 2.06336 R4 2.90259 -0.00012 0.00000 0.00604 0.00604 2.90863 R5 2.07559 -0.00065 0.00000 -0.00028 -0.00028 2.07531 R6 2.06172 -0.00106 0.00000 -0.00027 -0.00027 2.06144 R7 2.70705 0.00649 0.00000 -0.00012 -0.00012 2.70693 R8 1.83594 -0.00057 0.00000 -0.00027 -0.00027 1.83567 A1 1.80363 0.00335 0.00000 0.05805 0.05704 1.86067 A2 1.96554 -0.00266 0.00000 -0.05401 -0.05531 1.91024 A3 1.96067 0.00004 0.00000 0.00198 0.00076 1.96142 A4 1.87453 -0.00007 0.00000 -0.00282 -0.00251 1.87202 A5 1.91161 0.00326 0.00000 0.03175 0.03136 1.94297 A6 1.94039 -0.00319 0.00000 -0.02610 -0.02666 1.91373 A7 1.94679 -0.00319 0.00000 -0.01187 -0.01383 1.93295 A8 1.97107 -0.00272 0.00000 -0.02570 -0.02636 1.94471 A9 1.93742 0.00431 0.00000 0.02998 0.02963 1.96705 A10 1.93316 -0.00202 0.00000 -0.04770 -0.04904 1.88413 A11 1.84763 0.00548 0.00000 0.06246 0.06209 1.90972 A12 1.81988 -0.00106 0.00000 0.00014 0.00064 1.82052 A13 1.86651 -0.00046 0.00000 -0.00074 -0.00074 1.86577 D1 0.01761 0.00958 0.00000 0.00000 -0.00001 0.01760 D2 2.20819 0.00218 0.00000 -0.09370 -0.09303 2.11515 D3 -2.03834 0.00198 0.00000 -0.09005 -0.08995 -2.12829 D4 -1.97608 0.00347 0.00000 -0.09156 -0.09217 -2.06825 D5 0.21449 -0.00393 0.00000 -0.18526 -0.18519 0.02930 D6 2.25115 -0.00413 0.00000 -0.18161 -0.18211 2.06904 D7 2.23826 0.00346 0.00000 -0.09216 -0.09200 2.14626 D8 -1.85435 -0.00394 0.00000 -0.18586 -0.18502 -2.03937 D9 0.18231 -0.00415 0.00000 -0.18221 -0.18194 0.00037 D10 1.12368 0.00115 0.00000 0.02549 0.02645 1.15013 D11 -0.99164 -0.00082 0.00000 -0.01585 -0.01705 -1.00869 D12 -3.03203 -0.00043 0.00000 0.01091 0.01116 -3.02087 Item Value Threshold Converged? Maximum Force 0.006487 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.188380 0.001800 NO RMS Displacement 0.068769 0.001200 NO Predicted change in Energy=-1.892140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047251 0.021213 0.031697 2 1 0 -0.540687 0.482679 0.891113 3 1 0 -0.326770 -1.035599 0.041209 4 1 0 -0.443234 0.452756 -0.889813 5 6 0 1.481471 0.196201 0.069978 6 1 0 1.788170 0.741788 0.972377 7 1 0 1.992955 -0.767323 0.069487 8 8 0 1.990278 0.867690 -1.088520 9 1 0 1.643067 1.774596 -1.064530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093173 0.000000 3 H 1.093194 1.753074 0.000000 4 H 1.091885 1.783841 1.759423 0.000000 5 C 1.539180 2.201240 2.188126 2.165988 0.000000 6 H 2.184692 2.344636 2.915330 2.920694 1.098205 7 H 2.187614 2.942264 2.335357 2.888575 1.090869 8 O 2.474456 3.236196 3.204296 2.476618 1.432445 9 H 2.670813 3.203494 3.605567 2.475972 1.950526 6 7 8 9 6 H 0.000000 7 H 1.770470 0.000000 8 O 2.074607 2.003560 0.000000 9 H 2.288392 2.805311 0.971396 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 1.228743 -0.236962 -0.015059 2 1 0 1.828847 -0.116993 0.890761 3 1 0 1.854505 0.089334 -0.849940 4 1 0 1.009933 -1.295617 -0.168634 5 6 0 -0.086615 0.560209 0.043496 6 1 0 -0.162560 1.116832 0.987136 7 1 0 -0.155009 1.276892 -0.776068 8 8 0 -1.243503 -0.269596 -0.114396 9 1 0 -1.280457 -0.853161 0.661295 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3099263 9.0082605 7.9846368 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 81.1454133795 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) = -154.068002507 A.U. after 11 cycles Convg = 0.2777D-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 = 0.1619154523D-01 E2= -0.5367405495D-01 alpha-beta T2 = 0.1021580449D+00 E2= -0.3352557082D+00 beta-beta T2 = 0.1619154523D-01 E2= -0.5367405495D-01 ANorm= 0.1065148410D+01 E2 = -0.4426038181D+00 EUMP2 = -0.15451060632498D+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=2.61D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-04 Max=3.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.67D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.01D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-07 Max=4.11D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.63D-08 Max=4.85D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=6.65D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.55D-09 Max=1.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.78D-10 Max=3.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.80D-11 Max=2.87D-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 0.001168451 -0.004538129 0.002557297 2 1 0.000092918 0.002298769 -0.001224464 3 1 0.000074774 -0.000184086 -0.000992230 4 1 -0.000092019 0.000897304 0.000355099 5 6 -0.001034508 0.004386056 -0.002191251 6 1 0.000039502 -0.002097852 0.001175404 7 1 -0.000195718 -0.000141387 0.000800392 8 8 -0.000022030 -0.000652634 -0.000446638 9 1 -0.000031370 0.000031958 -0.000033608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538129 RMS 0.001604127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002072312 RMS 0.000669164 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 7 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-03 DEPred=-1.89D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 4.31D-01 DXNew= 2.0170D+00 1.2928D+00 Trust test= 1.01D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.01324 0.05557 0.05758 0.06224 Eigenvalues --- 0.12724 0.13881 0.15761 0.16513 0.16775 Eigenvalues --- 0.18112 0.23882 0.32558 0.33888 0.34322 Eigenvalues --- 0.34811 0.35111 0.35864 0.39980 0.53016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.99639867D-05 EMin= 1.15138026D-02 Quartic linear search produced a step of 0.26782. Iteration 1 RMS(Cart)= 0.02001905 RMS(Int)= 0.00039071 Iteration 2 RMS(Cart)= 0.00031072 RMS(Int)= 0.00023532 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023532 Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00002443 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00002786 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00003037 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00003199 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06580 -0.00003 -0.00014 -0.00005 -0.00018 2.06561 R2 2.06584 0.00015 -0.00020 -0.00101 -0.00121 2.06463 R3 2.06336 0.00009 -0.00005 0.00145 0.00140 2.06476 R4 2.90863 -0.00108 0.00162 -0.00329 -0.00168 2.90695 R5 2.07531 -0.00007 -0.00008 0.00034 0.00027 2.07557 R6 2.06144 0.00003 -0.00007 0.00104 0.00097 2.06241 R7 2.70693 0.00008 -0.00003 -0.00422 -0.00425 2.70268 R8 1.83567 0.00004 -0.00007 0.00026 0.00019 1.83586 A1 1.86067 0.00116 0.01528 0.00600 0.02093 1.88160 A2 1.91024 -0.00072 -0.01481 -0.00419 -0.01952 1.89071 A3 1.96142 -0.00046 0.00020 -0.00315 -0.00341 1.95801 A4 1.87202 0.00006 -0.00067 0.00097 0.00041 1.87243 A5 1.94297 0.00048 0.00840 0.00101 0.00927 1.95224 A6 1.91373 -0.00048 -0.00714 -0.00042 -0.00779 1.90594 A7 1.93295 -0.00026 -0.00370 0.00326 -0.00109 1.93187 A8 1.94471 -0.00057 -0.00706 -0.00003 -0.00730 1.93741 A9 1.96705 0.00018 0.00794 -0.00303 0.00478 1.97184 A10 1.88413 -0.00064 -0.01313 -0.00156 -0.01513 1.86900 A11 1.90972 0.00112 0.01663 -0.00127 0.01524 1.92496 A12 1.82052 0.00019 0.00017 0.00253 0.00287 1.82339 A13 1.86577 0.00004 -0.00020 0.00167 0.00147 1.86724 D1 0.01760 0.00207 0.00000 0.00000 0.00000 0.01760 D2 2.11515 0.00071 -0.02492 0.00021 -0.02449 2.09066 D3 -2.12829 0.00068 -0.02409 0.00142 -0.02265 -2.15094 D4 -2.06825 0.00057 -0.02468 -0.00623 -0.03111 -2.09936 D5 0.02930 -0.00080 -0.04960 -0.00601 -0.05560 -0.02630 D6 2.06904 -0.00082 -0.04877 -0.00481 -0.05376 2.01529 D7 2.14626 0.00050 -0.02464 -0.00778 -0.03233 2.11393 D8 -2.03937 -0.00087 -0.04955 -0.00757 -0.05682 -2.09620 D9 0.00037 -0.00089 -0.04873 -0.00636 -0.05498 -0.05461 D10 1.15013 0.00034 0.00708 0.00220 0.00959 1.15972 D11 -1.00869 -0.00027 -0.00457 0.00105 -0.00391 -1.01260 D12 -3.02087 -0.00013 0.00299 0.00212 0.00520 -3.01568 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.060093 0.001800 NO RMS Displacement 0.020005 0.001200 NO Predicted change in Energy=-1.004368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045825 0.014853 0.035936 2 1 0 -0.537818 0.468946 0.899972 3 1 0 -0.324746 -1.041165 0.009409 4 1 0 -0.444408 0.478701 -0.869497 5 6 0 1.480477 0.203290 0.071138 6 1 0 1.783487 0.747543 0.975757 7 1 0 1.993263 -0.759947 0.089575 8 8 0 1.989377 0.856866 -1.094760 9 1 0 1.644192 1.764912 -1.084529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093076 0.000000 3 H 1.092554 1.766051 0.000000 4 H 1.092626 1.771959 1.759769 0.000000 5 C 1.538293 2.197966 2.193469 2.160052 0.000000 6 H 2.183227 2.339192 2.928814 2.905298 1.098346 7 H 2.181989 2.928018 2.336381 2.897638 1.091382 8 O 2.475784 3.242861 3.190121 2.473269 1.430196 9 H 2.678490 3.221636 3.598261 2.462281 1.949624 6 7 8 9 6 H 0.000000 7 H 1.761207 0.000000 8 O 2.083598 2.004183 0.000000 9 H 2.302004 2.806294 0.971496 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 1.230178 -0.234279 -0.016710 2 1 0 1.837640 -0.095156 0.881315 3 1 0 1.837303 0.052634 -0.878541 4 1 0 1.005342 -1.298717 -0.117965 5 6 0 -0.087261 0.557507 0.044749 6 1 0 -0.153630 1.128267 0.980800 7 1 0 -0.150341 1.276177 -0.774182 8 8 0 -1.243401 -0.269056 -0.115225 9 1 0 -1.286607 -0.850126 0.662139 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3811421 9.0051704 7.9880686 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 81.1747345142 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) = -154.068122777 A.U. after 10 cycles Convg = 0.3625D-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 = 0.1619015594D-01 E2= -0.5368059554D-01 alpha-beta T2 = 0.1021219058D+00 E2= -0.3352253076D+00 beta-beta T2 = 0.1619015594D-01 E2= -0.5368059554D-01 ANorm= 0.1065130141D+01 E2 = -0.4425864987D+00 EUMP2 = -0.15451070927556D+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=2.54D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.29D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.57D-07 Max=4.23D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.67D-08 Max=4.87D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=1.38D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.74D-10 Max=3.15D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.83D-11 Max=2.96D-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 0.000409689 -0.000000381 0.000050460 2 1 -0.000049729 0.000049082 -0.000003786 3 1 0.000048871 0.000004483 -0.000022010 4 1 -0.000118248 0.000018721 -0.000059565 5 6 -0.000491981 0.000031231 0.000110831 6 1 0.000079906 -0.000032566 0.000052470 7 1 0.000047559 -0.000040036 -0.000057284 8 8 0.000114708 0.000009224 -0.000060181 9 1 -0.000040775 -0.000039757 -0.000010936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491981 RMS 0.000134569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000296327 RMS 0.000070770 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 7 out of 19 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 1 2 3 DE= -1.03D-04 DEPred=-1.00D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.1742D+00 3.9166D-01 Trust test= 1.03D+00 RLast= 1.31D-01 DXMaxT set to 1.29D+00 Eigenvalues --- 0.01165 0.01283 0.05588 0.05757 0.06211 Eigenvalues --- 0.12728 0.13881 0.15812 0.16516 0.16820 Eigenvalues --- 0.18113 0.23879 0.32478 0.33866 0.34326 Eigenvalues --- 0.34788 0.35101 0.35841 0.39982 0.53018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65295340D-07. DIIS coeffs: 0.99874 0.00126 Iteration 1 RMS(Cart)= 0.00069374 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06561 0.00004 0.00000 0.00011 0.00011 2.06572 R2 2.06463 -0.00002 0.00000 0.00006 0.00007 2.06469 R3 2.06476 0.00010 0.00000 0.00024 0.00024 2.06501 R4 2.90695 -0.00030 0.00000 -0.00096 -0.00096 2.90599 R5 2.07557 0.00005 0.00000 0.00009 0.00009 2.07567 R6 2.06241 0.00006 0.00000 0.00015 0.00015 2.06256 R7 2.70268 0.00007 0.00001 0.00037 0.00037 2.70305 R8 1.83586 -0.00002 0.00000 -0.00006 -0.00006 1.83580 A1 1.88160 0.00003 -0.00003 0.00004 0.00001 1.88161 A2 1.89071 -0.00008 0.00002 -0.00036 -0.00034 1.89037 A3 1.95801 0.00004 0.00000 0.00035 0.00035 1.95836 A4 1.87243 -0.00003 0.00000 -0.00032 -0.00032 1.87211 A5 1.95224 -0.00009 -0.00001 -0.00063 -0.00064 1.95160 A6 1.90594 0.00012 0.00001 0.00089 0.00090 1.90684 A7 1.93187 0.00005 0.00000 0.00051 0.00051 1.93238 A8 1.93741 0.00001 0.00001 0.00000 0.00001 1.93743 A9 1.97184 0.00003 -0.00001 0.00019 0.00018 1.97202 A10 1.86900 -0.00003 0.00002 -0.00018 -0.00016 1.86884 A11 1.92496 -0.00001 -0.00002 0.00016 0.00014 1.92510 A12 1.82339 -0.00006 0.00000 -0.00076 -0.00077 1.82262 A13 1.86724 -0.00003 0.00000 -0.00003 -0.00003 1.86721 D1 0.01760 0.00002 0.00000 0.00000 0.00000 0.01760 D2 2.09066 0.00002 0.00003 0.00011 0.00014 2.09080 D3 -2.15094 -0.00003 0.00003 -0.00074 -0.00071 -2.15165 D4 -2.09936 0.00002 0.00004 0.00015 0.00019 -2.09916 D5 -0.02630 0.00002 0.00007 0.00026 0.00033 -0.02597 D6 2.01529 -0.00003 0.00007 -0.00059 -0.00052 2.01477 D7 2.11393 0.00003 0.00004 0.00037 0.00041 2.11434 D8 -2.09620 0.00003 0.00007 0.00047 0.00054 -2.09565 D9 -0.05461 -0.00002 0.00007 -0.00037 -0.00030 -0.05491 D10 1.15972 0.00000 -0.00001 -0.00198 -0.00199 1.15773 D11 -1.01260 -0.00008 0.00000 -0.00291 -0.00290 -1.01550 D12 -3.01568 -0.00001 -0.00001 -0.00237 -0.00237 -3.01805 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-4.978811D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0926 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5383 -DE/DX = -0.0003 ! ! R5 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0914 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.4302 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8075 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3297 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 112.1859 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2823 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.855 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 109.2026 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 110.6878 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.0057 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.9779 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0858 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.2921 -DE/DX = 0.0 ! ! A12 A(7,5,8) 104.4724 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 106.9851 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 1.0085 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 119.786 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -123.2397 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -120.2844 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -1.5068 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 115.4674 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 121.1193 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -120.1032 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -3.1289 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 66.447 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -58.0175 -DE/DX = -0.0001 ! ! D12 D(7,5,8,9) -172.7855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01281465 RMS(Int)= 0.02344543 Iteration 2 RMS(Cart)= 0.00053176 RMS(Int)= 0.02344197 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.02344197 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.02344197 Iteration 1 RMS(Cart)= 0.00765067 RMS(Int)= 0.01393182 Iteration 2 RMS(Cart)= 0.00456081 RMS(Int)= 0.01551566 Iteration 3 RMS(Cart)= 0.00271179 RMS(Int)= 0.01768502 Iteration 4 RMS(Cart)= 0.00160962 RMS(Int)= 0.01926349 Iteration 5 RMS(Cart)= 0.00095438 RMS(Int)= 0.02027631 Iteration 6 RMS(Cart)= 0.00056551 RMS(Int)= 0.02089918 Iteration 7 RMS(Cart)= 0.00033495 RMS(Int)= 0.02127530 Iteration 8 RMS(Cart)= 0.00019834 RMS(Int)= 0.02150041 Iteration 9 RMS(Cart)= 0.00011743 RMS(Int)= 0.02163449 Iteration 10 RMS(Cart)= 0.00006952 RMS(Int)= 0.02171415 Iteration 11 RMS(Cart)= 0.00004116 RMS(Int)= 0.02176140 Iteration 12 RMS(Cart)= 0.00002436 RMS(Int)= 0.02178941 Iteration 13 RMS(Cart)= 0.00001442 RMS(Int)= 0.02180600 Iteration 14 RMS(Cart)= 0.00000854 RMS(Int)= 0.02181582 Iteration 15 RMS(Cart)= 0.00000505 RMS(Int)= 0.02182164 Iteration 16 RMS(Cart)= 0.00000299 RMS(Int)= 0.02182508 Iteration 17 RMS(Cart)= 0.00000177 RMS(Int)= 0.02182712 Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.02182833 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.02182905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048343 0.038152 0.023057 2 1 0 -0.537905 0.421376 0.922484 3 1 0 -0.319242 -1.019991 -0.003436 4 1 0 -0.452328 0.498307 -0.882023 5 6 0 1.480976 0.187712 0.084673 6 1 0 1.792583 0.793425 0.946648 7 1 0 1.997275 -0.773812 0.098746 8 8 0 1.987837 0.841452 -1.082262 9 1 0 1.637148 1.747379 -1.074887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093390 0.000000 3 H 1.092591 1.727044 0.000000 4 H 1.092756 1.808173 1.759220 0.000000 5 C 1.537849 2.198274 2.169584 2.183720 0.000000 6 H 2.193733 2.360123 2.941249 2.910456 1.098630 7 H 2.202174 2.921328 2.331802 2.929291 1.091462 8 O 2.452152 3.251899 3.154592 2.472296 1.430392 9 H 2.639662 3.237072 3.554407 2.441984 1.949752 6 7 8 9 6 H 0.000000 7 H 1.793619 0.000000 8 O 2.038850 2.000986 0.000000 9 H 2.240713 2.804195 0.971464 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 1.218551 -0.241195 -0.011169 2 1 0 1.866526 -0.037866 0.845736 3 1 0 1.811391 0.061557 -0.877562 4 1 0 1.014013 -1.309466 -0.116419 5 6 0 -0.087065 0.569712 0.041534 6 1 0 -0.203612 1.084315 1.005168 7 1 0 -0.169585 1.287460 -0.776585 8 8 0 -1.231174 -0.274391 -0.115075 9 1 0 -1.258256 -0.861975 0.658070 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9186349 9.1454690 8.0667168 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 81.3299238681 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) = -154.066686953 A.U. after 10 cycles Convg = 0.9369D-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 = 0.1616665810D-01 E2= -0.5365425155D-01 alpha-beta T2 = 0.1020525691D+00 E2= -0.3351516868D+00 beta-beta T2 = 0.1616665810D-01 E2= -0.5365425155D-01 ANorm= 0.1065075530D+01 E2 = -0.4424601899D+00 EUMP2 = -0.15450914714341D+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=5.27D-03 Max=2.60D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.08D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.17D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.36D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-08 Max=4.78D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.17D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.56D-09 Max=1.50D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.71D-10 Max=3.01D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.65D-11 Max=2.98D-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 0.001381306 -0.013791005 0.008703547 2 1 -0.000514226 0.006181142 -0.002870252 3 1 -0.000856849 -0.001417244 -0.003794091 4 1 0.000928490 0.002559058 0.002906056 5 6 -0.001383411 0.014972226 -0.006316066 6 1 -0.001570460 -0.007496967 0.005098722 7 1 -0.001353408 0.000570901 0.003266166 8 8 0.003333796 -0.000991698 -0.007186765 9 1 0.000034761 -0.000586412 0.000192683 ------------------------------------------------------------------- Cartesian Forces: Max 0.014972226 RMS 0.005358108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007313212 RMS 0.002769661 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01157 0.01281 0.05398 0.05794 0.06269 Eigenvalues --- 0.12728 0.13840 0.15788 0.16447 0.16778 Eigenvalues --- 0.18132 0.23869 0.32433 0.33860 0.34325 Eigenvalues --- 0.34779 0.35097 0.35845 0.40029 0.53014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.30696871D-03 EMin= 1.15727185D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07224653 RMS(Int)= 0.00374996 Iteration 2 RMS(Cart)= 0.00382582 RMS(Int)= 0.00071775 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00071769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071769 Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00006327 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00007047 Iteration 3 RMS(Cart)= 0.00001240 RMS(Int)= 0.00008036 Iteration 4 RMS(Cart)= 0.00000739 RMS(Int)= 0.00008760 Iteration 5 RMS(Cart)= 0.00000440 RMS(Int)= 0.00009227 Iteration 6 RMS(Cart)= 0.00000263 RMS(Int)= 0.00009516 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009691 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00009797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06621 0.00004 0.00000 0.00003 0.00003 2.06624 R2 2.06470 0.00168 0.00000 -0.00070 -0.00070 2.06400 R3 2.06501 -0.00167 0.00000 0.00080 0.00080 2.06581 R4 2.90611 -0.00050 0.00000 -0.00071 -0.00071 2.90540 R5 2.07611 -0.00058 0.00000 0.00010 0.00010 2.07621 R6 2.06257 -0.00110 0.00000 0.00025 0.00025 2.06282 R7 2.70305 0.00618 0.00000 0.00004 0.00004 2.70309 R8 1.83580 -0.00056 0.00000 -0.00046 -0.00046 1.83534 A1 1.82180 0.00259 0.00000 0.06084 0.05989 1.88168 A2 1.94788 -0.00210 0.00000 -0.05950 -0.06089 1.88698 A3 1.95867 0.00007 0.00000 -0.00020 -0.00144 1.95722 A4 1.87138 0.00005 0.00000 -0.00107 -0.00080 1.87058 A5 1.91955 0.00259 0.00000 0.02998 0.02958 1.94913 A6 1.93893 -0.00273 0.00000 -0.02323 -0.02384 1.91509 A7 1.94670 -0.00303 0.00000 -0.01199 -0.01412 1.93258 A8 1.96628 -0.00246 0.00000 -0.02783 -0.02850 1.93778 A9 1.94351 0.00370 0.00000 0.02962 0.02920 1.97271 A10 1.91922 -0.00144 0.00000 -0.04977 -0.05118 1.86804 A11 1.86251 0.00471 0.00000 0.06579 0.06536 1.92787 A12 1.81886 -0.00090 0.00000 -0.00026 0.00029 1.81915 A13 1.86721 -0.00048 0.00000 -0.00140 -0.00140 1.86581 D1 -0.15692 0.00731 0.00000 0.00000 -0.00001 -0.15693 D2 2.01129 0.00118 0.00000 -0.09637 -0.09567 1.91562 D3 -2.23555 0.00090 0.00000 -0.09506 -0.09497 -2.33052 D4 -2.17670 0.00245 0.00000 -0.09392 -0.09451 -2.27121 D5 -0.00849 -0.00368 0.00000 -0.19029 -0.19017 -0.19865 D6 2.02785 -0.00396 0.00000 -0.18897 -0.18946 1.83839 D7 2.03741 0.00245 0.00000 -0.09720 -0.09703 1.94038 D8 -2.07756 -0.00368 0.00000 -0.19357 -0.19269 -2.27025 D9 -0.04122 -0.00396 0.00000 -0.19225 -0.19198 -0.23321 D10 1.13704 0.00099 0.00000 0.02015 0.02121 1.15824 D11 -0.99115 -0.00055 0.00000 -0.02544 -0.02676 -1.01791 D12 -3.02176 -0.00053 0.00000 0.00253 0.00280 -3.01896 Item Value Threshold Converged? Maximum Force 0.006178 0.000450 NO RMS Force 0.001953 0.000300 NO Maximum Displacement 0.202228 0.001800 NO RMS Displacement 0.072046 0.001200 NO Predicted change in Energy=-1.985600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045786 0.019161 0.038617 2 1 0 -0.534173 0.361140 0.955170 3 1 0 -0.311894 -1.029604 -0.110451 4 1 0 -0.465291 0.581015 -0.800057 5 6 0 1.478150 0.217258 0.085482 6 1 0 1.766429 0.809695 0.964698 7 1 0 1.995498 -0.740910 0.161972 8 8 0 2.002857 0.805863 -1.107961 9 1 0 1.652210 1.710382 -1.154471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093408 0.000000 3 H 1.092219 1.766105 0.000000 4 H 1.093178 1.770286 1.758745 0.000000 5 C 1.537472 2.196931 2.190276 2.166440 0.000000 6 H 2.183276 2.343942 2.976305 2.854335 1.098684 7 H 2.181689 2.871047 2.341285 2.954398 1.091597 8 O 2.475980 3.300122 3.118018 2.497422 1.430412 9 H 2.677103 3.324351 3.529194 2.425880 1.948641 6 7 8 9 6 H 0.000000 7 H 1.761027 0.000000 8 O 2.086103 2.001322 0.000000 9 H 2.305463 2.803516 0.971222 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 1.229839 -0.233829 -0.017162 2 1 0 1.914594 0.042435 0.789269 3 1 0 1.749790 -0.078197 -0.964987 4 1 0 1.021921 -1.303896 0.065087 5 6 0 -0.087213 0.556982 0.044608 6 1 0 -0.151895 1.132360 0.978344 7 1 0 -0.153321 1.272536 -0.777095 8 8 0 -1.243966 -0.269225 -0.114710 9 1 0 -1.285117 -0.850350 0.662383 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3903670 9.0034131 7.9857993 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 81.1691431876 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) = -154.068518199 A.U. after 11 cycles Convg = 0.2596D-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 = 0.1619505084D-01 E2= -0.5368446134D-01 alpha-beta T2 = 0.1021343700D+00 E2= -0.3352332239D+00 beta-beta T2 = 0.1619505084D-01 E2= -0.5368446134D-01 ANorm= 0.1065140588D+01 E2 = -0.4426021466D+00 EUMP2 = -0.15451112034514D+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=2.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.07D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.27D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.31D-07 Max=4.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.39D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.49D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.60D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.46D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.62D-10 Max=3.12D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.75D-11 Max=3.00D-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 0.000305678 -0.000474383 -0.000072668 2 1 0.000429078 -0.000499053 0.000306074 3 1 -0.000003582 0.000004041 -0.000890687 4 1 0.000166226 0.000795114 0.000497133 5 6 -0.000091252 0.000121663 -0.000097302 6 1 -0.000174658 0.000654524 -0.000488336 7 1 -0.000312210 -0.000097575 0.000851747 8 8 -0.000208930 -0.000716030 0.000047358 9 1 -0.000110352 0.000211700 -0.000153319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890687 RMS 0.000419544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000862163 RMS 0.000367536 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-03 DEPred=-1.99D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.1742D+00 1.3458D+00 Trust test= 9.94D-01 RLast= 4.49D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.01273 0.05559 0.05770 0.06222 Eigenvalues --- 0.12711 0.13898 0.15736 0.16510 0.16814 Eigenvalues --- 0.18169 0.23940 0.32291 0.33851 0.34324 Eigenvalues --- 0.34803 0.35106 0.35854 0.40234 0.53050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41769741D-05 EMin= 1.17655751D-02 Quartic linear search produced a step of 0.23442. Iteration 1 RMS(Cart)= 0.01879765 RMS(Int)= 0.00035104 Iteration 2 RMS(Cart)= 0.00027361 RMS(Int)= 0.00021584 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021584 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00002234 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00003095 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003260 Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06624 -0.00009 0.00001 -0.00025 -0.00024 2.06600 R2 2.06400 0.00012 -0.00016 -0.00102 -0.00118 2.06281 R3 2.06581 -0.00004 0.00019 0.00091 0.00110 2.06690 R4 2.90540 -0.00086 -0.00017 -0.00210 -0.00227 2.90313 R5 2.07621 -0.00008 0.00002 0.00024 0.00027 2.07648 R6 2.06282 0.00000 0.00006 0.00084 0.00090 2.06372 R7 2.70309 -0.00024 0.00001 -0.00464 -0.00463 2.69846 R8 1.83534 0.00024 -0.00011 0.00073 0.00062 1.83596 A1 1.88168 0.00026 0.01404 0.00566 0.01939 1.90108 A2 1.88698 0.00026 -0.01427 -0.00317 -0.01796 1.86902 A3 1.95722 -0.00047 -0.00034 -0.00324 -0.00401 1.95322 A4 1.87058 0.00016 -0.00019 0.00155 0.00146 1.87204 A5 1.94913 0.00019 0.00694 0.00306 0.00988 1.95901 A6 1.91509 -0.00037 -0.00559 -0.00372 -0.00952 1.90557 A7 1.93258 0.00007 -0.00331 0.00340 -0.00049 1.93209 A8 1.93778 -0.00019 -0.00668 -0.00020 -0.00706 1.93072 A9 1.97271 -0.00045 0.00684 -0.00374 0.00298 1.97569 A10 1.86804 0.00008 -0.01200 -0.00137 -0.01377 1.85427 A11 1.92787 0.00018 0.01532 -0.00197 0.01324 1.94111 A12 1.81915 0.00036 0.00007 0.00393 0.00415 1.82330 A13 1.86581 0.00020 -0.00033 0.00224 0.00191 1.86772 D1 -0.15693 -0.00042 0.00000 0.00000 0.00000 -0.15693 D2 1.91562 -0.00040 -0.02243 0.00035 -0.02189 1.89374 D3 -2.33052 -0.00037 -0.02226 0.00277 -0.01947 -2.34999 D4 -2.27121 -0.00056 -0.02215 -0.00720 -0.02952 -2.30073 D5 -0.19865 -0.00054 -0.04458 -0.00684 -0.05141 -0.25006 D6 1.83839 -0.00051 -0.04441 -0.00443 -0.04899 1.78940 D7 1.94038 -0.00064 -0.02275 -0.00864 -0.03129 1.90910 D8 -2.27025 -0.00062 -0.04517 -0.00828 -0.05317 -2.32342 D9 -0.23321 -0.00059 -0.04500 -0.00586 -0.05075 -0.28396 D10 1.15824 -0.00001 0.00497 -0.00168 0.00358 1.16183 D11 -1.01791 0.00010 -0.00627 -0.00184 -0.00848 -1.02639 D12 -3.01896 -0.00026 0.00066 -0.00143 -0.00070 -3.01966 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.057489 0.001800 NO RMS Displacement 0.018783 0.001200 NO Predicted change in Energy=-9.063837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043566 0.012639 0.040912 2 1 0 -0.529604 0.348198 0.960926 3 1 0 -0.311142 -1.029922 -0.140872 4 1 0 -0.463721 0.603107 -0.778311 5 6 0 1.477528 0.223189 0.086446 6 1 0 1.761547 0.814818 0.967766 7 1 0 1.995598 -0.733526 0.180906 8 8 0 2.002195 0.796223 -1.111651 9 1 0 1.649164 1.699273 -1.173121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093279 0.000000 3 H 1.091593 1.777892 0.000000 4 H 1.093759 1.759052 1.759657 0.000000 5 C 1.536273 2.192925 2.195747 2.158840 0.000000 6 H 2.181968 2.338195 2.988007 2.836446 1.098825 7 H 2.175903 2.855732 2.347860 2.958874 1.092073 8 O 2.475387 3.302469 3.103022 2.495826 1.427963 9 H 2.680289 3.335655 3.515231 2.412828 1.948023 6 7 8 9 6 H 0.000000 7 H 1.752512 0.000000 8 O 2.093378 2.002718 0.000000 9 H 2.319114 2.805694 0.971550 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 1.230067 -0.231866 -0.019578 2 1 0 1.919539 0.061007 0.776734 3 1 0 1.732288 -0.118534 -0.982130 4 1 0 1.019530 -1.296925 0.113208 5 6 0 -0.087789 0.555041 0.044963 6 1 0 -0.143823 1.143536 0.971219 7 1 0 -0.148291 1.272009 -0.776571 8 8 0 -1.243220 -0.268722 -0.114637 9 1 0 -1.287156 -0.850370 0.662322 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4284627 9.0128779 7.9974919 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 81.2174082077 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) = -154.068599204 A.U. after 10 cycles Convg = 0.3201D-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 = 0.1619689946D-01 E2= -0.5369915522D-01 alpha-beta T2 = 0.1020999796D+00 E2= -0.3352118037D+00 beta-beta T2 = 0.1619689946D-01 E2= -0.5369915522D-01 ANorm= 0.1065126180D+01 E2 = -0.4426101141D+00 EUMP2 = -0.15451120931844D+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=5.29D-03 Max=2.43D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.93D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.76D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.22D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.42D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=4.74D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.50D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.55D-10 Max=3.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.81D-11 Max=3.12D-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 -0.000262560 0.004179898 -0.001714638 2 1 0.000281920 -0.002680173 0.001158847 3 1 0.000094770 -0.000040275 -0.000011573 4 1 -0.000083554 0.000025886 -0.000093916 5 6 0.000166928 -0.003821640 0.002234450 6 1 -0.000266480 0.002407354 -0.001498355 7 1 0.000034973 -0.000054050 -0.000058314 8 8 0.000088310 0.000066034 0.000038727 9 1 -0.000054307 -0.000083035 -0.000055229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179898 RMS 0.001451494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002279756 RMS 0.000628639 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 8 out of 19 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 1 2 3 DE= -8.90D-05 DEPred=-9.06D-05 R= 9.82D-01 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.2633D+00 3.6275D-01 Trust test= 9.82D-01 RLast= 1.21D-01 DXMaxT set to 1.35D+00 Eigenvalues --- 0.01176 0.01293 0.05565 0.05802 0.06222 Eigenvalues --- 0.12698 0.13921 0.15738 0.16528 0.16916 Eigenvalues --- 0.18189 0.23938 0.32211 0.33839 0.34332 Eigenvalues --- 0.34785 0.35101 0.35852 0.40209 0.53060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.90775763D-07. DIIS coeffs: 0.97685 0.02315 Iteration 1 RMS(Cart)= 0.00115540 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06600 0.00003 0.00001 0.00005 0.00005 2.06605 R2 2.06281 0.00002 0.00003 0.00018 0.00021 2.06302 R3 2.06690 0.00012 -0.00003 0.00030 0.00028 2.06718 R4 2.90313 -0.00021 0.00005 -0.00069 -0.00064 2.90250 R5 2.07648 0.00003 -0.00001 0.00004 0.00003 2.07651 R6 2.06372 0.00006 -0.00002 0.00014 0.00012 2.06384 R7 2.69846 0.00002 0.00011 0.00011 0.00022 2.69868 R8 1.83596 -0.00005 -0.00001 -0.00014 -0.00016 1.83581 A1 1.90108 -0.00070 -0.00045 0.00029 -0.00015 1.90092 A2 1.86902 0.00076 0.00042 -0.00019 0.00023 1.86925 A3 1.95322 0.00007 0.00009 0.00064 0.00073 1.95395 A4 1.87204 0.00002 -0.00003 -0.00020 -0.00023 1.87181 A5 1.95901 -0.00059 -0.00023 -0.00104 -0.00127 1.95774 A6 1.90557 0.00050 0.00022 0.00051 0.00073 1.90630 A7 1.93209 0.00017 0.00001 -0.00002 -0.00001 1.93208 A8 1.93072 0.00041 0.00016 -0.00002 0.00014 1.93086 A9 1.97569 -0.00035 -0.00007 0.00021 0.00014 1.97584 A10 1.85427 0.00069 0.00032 -0.00023 0.00009 1.85436 A11 1.94111 -0.00076 -0.00031 0.00055 0.00024 1.94136 A12 1.82330 -0.00010 -0.00010 -0.00054 -0.00064 1.82266 A13 1.86772 0.00002 -0.00004 0.00025 0.00021 1.86793 D1 -0.15693 -0.00228 0.00000 0.00000 0.00000 -0.15693 D2 1.89374 -0.00106 0.00051 -0.00032 0.00019 1.89393 D3 -2.34999 -0.00113 0.00045 -0.00088 -0.00042 -2.35041 D4 -2.30073 -0.00098 0.00068 -0.00008 0.00060 -2.30013 D5 -0.25006 0.00024 0.00119 -0.00040 0.00079 -0.24927 D6 1.78940 0.00017 0.00113 -0.00096 0.00018 1.78957 D7 1.90910 -0.00097 0.00072 0.00048 0.00120 1.91030 D8 -2.32342 0.00025 0.00123 0.00016 0.00139 -2.32203 D9 -0.28396 0.00018 0.00117 -0.00040 0.00078 -0.28319 D10 1.16183 -0.00036 -0.00008 -0.00437 -0.00445 1.15738 D11 -1.02639 0.00029 0.00020 -0.00494 -0.00474 -1.03113 D12 -3.01966 -0.00011 0.00002 -0.00462 -0.00461 -3.02427 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003537 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-7.559121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043274 0.013421 0.040990 2 1 0 -0.530005 0.348262 0.960933 3 1 0 -0.309983 -1.029421 -0.141127 4 1 0 -0.463684 0.603584 -0.778518 5 6 0 1.477574 0.223204 0.086881 6 1 0 1.761737 0.814014 0.968726 7 1 0 1.995379 -0.733815 0.180460 8 8 0 2.002963 0.796484 -1.110919 9 1 0 1.647293 1.698267 -1.174427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093307 0.000000 3 H 1.091704 1.777908 0.000000 4 H 1.093906 1.759340 1.759714 0.000000 5 C 1.535934 2.193167 2.194634 2.159187 0.000000 6 H 2.181675 2.338603 2.986980 2.837189 1.098843 7 H 2.175757 2.856150 2.346379 2.958930 1.092137 8 O 2.475312 3.302939 3.102281 2.496408 1.428079 9 H 2.678425 3.335102 3.512680 2.410664 1.948208 6 7 8 9 6 H 0.000000 7 H 1.752635 0.000000 8 O 2.093663 2.002382 0.000000 9 H 2.321230 2.805692 0.971467 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 1.229816 -0.231917 -0.019584 2 1 0 1.920174 0.060554 0.776147 3 1 0 1.731040 -0.117633 -0.982669 4 1 0 1.019761 -1.297333 0.112313 5 6 0 -0.087595 0.555056 0.045180 6 1 0 -0.143190 1.143840 0.971300 7 1 0 -0.148502 1.271746 -0.776654 8 8 0 -1.243414 -0.268385 -0.114311 9 1 0 -1.285302 -0.852927 0.660481 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4285849 9.0144493 7.9979988 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 81.2196458403 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) = -154.068596216 A.U. after 8 cycles Convg = 0.7999D-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 = 0.1619711073D-01 E2= -0.5369990205D-01 alpha-beta T2 = 0.1021009983D+00 E2= -0.3352143238D+00 beta-beta T2 = 0.1619711073D-01 E2= -0.5369990205D-01 ANorm= 0.1065126856D+01 E2 = -0.4426141279D+00 EUMP2 = -0.15451121034384D+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=5.29D-03 Max=2.42D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.93D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.34D-07 Max=4.20D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.41D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.48D-08 Max=4.74D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.50D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.53D-10 Max=3.05D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.79D-11 Max=3.08D-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 -0.000452561 0.003940090 -0.001833769 2 1 0.000334920 -0.002648799 0.001133935 3 1 0.000009122 0.000040607 -0.000003228 4 1 -0.000021421 0.000002907 -0.000008679 5 6 0.000383679 -0.003732639 0.002190618 6 1 -0.000236162 0.002429689 -0.001521773 7 1 -0.000010101 -0.000016814 -0.000013703 8 8 0.000064992 -0.000024130 0.000082123 9 1 -0.000072468 0.000009089 -0.000025525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940090 RMS 0.001423089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002254852 RMS 0.000618761 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 8 out of 19 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 1 2 3 4 DE= -1.03D-06 DEPred=-7.56D-07 R= 1.36D+00 SS= 1.41D+00 RLast= 8.53D-03 DXNew= 2.2633D+00 2.5585D-02 Trust test= 1.36D+00 RLast= 8.53D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00643 0.01216 0.05567 0.06004 0.06310 Eigenvalues --- 0.12697 0.14204 0.15568 0.16483 0.18028 Eigenvalues --- 0.18989 0.23962 0.32981 0.33867 0.34403 Eigenvalues --- 0.34913 0.35467 0.36153 0.40159 0.53857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.79665908D-07. DIIS coeffs: 1.56950 -0.56059 -0.00891 Iteration 1 RMS(Cart)= 0.00152580 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06605 -0.00001 0.00003 -0.00003 0.00000 2.06605 R2 2.06302 -0.00004 0.00011 -0.00015 -0.00005 2.06298 R3 2.06718 0.00002 0.00017 -0.00006 0.00011 2.06729 R4 2.90250 -0.00003 -0.00038 0.00005 -0.00034 2.90216 R5 2.07651 0.00002 0.00002 0.00007 0.00009 2.07660 R6 2.06384 0.00001 0.00008 -0.00001 0.00007 2.06391 R7 2.69868 -0.00006 0.00008 -0.00011 -0.00003 2.69865 R8 1.83581 0.00004 -0.00008 0.00013 0.00004 1.83585 A1 1.90092 -0.00072 0.00008 -0.00001 0.00008 1.90100 A2 1.86925 0.00079 -0.00003 -0.00011 -0.00015 1.86910 A3 1.95395 -0.00002 0.00038 -0.00019 0.00019 1.95414 A4 1.87181 -0.00001 -0.00012 -0.00011 -0.00023 1.87158 A5 1.95774 -0.00041 -0.00063 0.00035 -0.00028 1.95746 A6 1.90630 0.00044 0.00033 0.00005 0.00037 1.90667 A7 1.93208 0.00022 -0.00001 0.00032 0.00031 1.93239 A8 1.93086 0.00037 0.00002 0.00000 0.00002 1.93089 A9 1.97584 -0.00037 0.00011 -0.00009 0.00002 1.97585 A10 1.85436 0.00068 -0.00007 0.00003 -0.00005 1.85431 A11 1.94136 -0.00080 0.00026 -0.00034 -0.00009 1.94127 A12 1.82266 -0.00004 -0.00033 0.00007 -0.00026 1.82240 A13 1.86793 -0.00002 0.00014 -0.00025 -0.00011 1.86782 D1 -0.15693 -0.00225 0.00000 0.00000 0.00000 -0.15693 D2 1.89393 -0.00104 -0.00008 0.00024 0.00015 1.89409 D3 -2.35041 -0.00108 -0.00041 0.00027 -0.00015 -2.35056 D4 -2.30013 -0.00099 0.00008 -0.00011 -0.00003 -2.30016 D5 -0.24927 0.00023 -0.00001 0.00012 0.00012 -0.24915 D6 1.78957 0.00019 -0.00034 0.00015 -0.00018 1.78939 D7 1.91030 -0.00101 0.00041 -0.00023 0.00018 1.91048 D8 -2.32203 0.00020 0.00032 0.00001 0.00033 -2.32169 D9 -0.28319 0.00017 -0.00001 0.00004 0.00003 -0.28315 D10 1.15738 -0.00032 -0.00250 -0.00352 -0.00602 1.15135 D11 -1.03113 0.00031 -0.00278 -0.00361 -0.00639 -1.03752 D12 -3.02427 -0.00010 -0.00263 -0.00352 -0.00616 -3.03043 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005968 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-3.755940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042857 0.013934 0.040875 2 1 0 -0.530007 0.348339 0.960751 3 1 0 -0.309532 -1.028759 -0.141994 4 1 0 -0.463142 0.604463 -0.778509 5 6 0 1.477867 0.223170 0.087449 6 1 0 1.762236 0.813377 0.969692 7 1 0 1.995369 -0.734104 0.180508 8 8 0 2.003931 0.796795 -1.109871 9 1 0 1.644135 1.696784 -1.175901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093305 0.000000 3 H 1.091680 1.777936 0.000000 4 H 1.093962 1.759289 1.759592 0.000000 5 C 1.535757 2.193144 2.194257 2.159348 0.000000 6 H 2.181781 2.338957 2.986894 2.837633 1.098892 7 H 2.175643 2.856219 2.345932 2.959012 1.092173 8 O 2.475162 3.302943 3.101862 2.496646 1.428063 9 H 2.675530 3.333238 3.509182 2.406595 1.948136 6 7 8 9 6 H 0.000000 7 H 1.752672 0.000000 8 O 2.093627 2.002200 0.000000 9 H 2.323343 2.805784 0.971490 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 1.229575 -0.231840 -0.019710 2 1 0 1.920317 0.060483 0.775738 3 1 0 1.730287 -0.117516 -0.983028 4 1 0 1.019825 -1.297384 0.112106 5 6 0 -0.087594 0.555168 0.045353 6 1 0 -0.143191 1.144168 0.971394 7 1 0 -0.148753 1.271729 -0.776622 8 8 0 -1.243526 -0.268122 -0.113950 9 1 0 -1.282158 -0.856471 0.658154 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4237884 9.0171625 7.9989381 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 81.2236422979 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) = -154.068593497 A.U. after 8 cycles Convg = 0.9202D-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 = 0.1619729686D-01 E2= -0.5370083769D-01 alpha-beta T2 = 0.1021006451D+00 E2= -0.3352156558D+00 beta-beta T2 = 0.1619729686D-01 E2= -0.5370083769D-01 ANorm= 0.1065126865D+01 E2 = -0.4426173312D+00 EUMP2 = -0.15451121082777D+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=5.29D-03 Max=2.41D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.26D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.73D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.33D-07 Max=4.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.41D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.47D-08 Max=4.73D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=6.49D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=1.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.50D-10 Max=2.96D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.77D-11 Max=3.05D-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 -0.000539669 0.003914089 -0.001854158 2 1 0.000347157 -0.002653669 0.001137072 3 1 -0.000019982 0.000026688 0.000004603 4 1 0.000003618 0.000000751 0.000011583 5 6 0.000511972 -0.003721015 0.002190704 6 1 -0.000272835 0.002427711 -0.001532930 7 1 -0.000023904 0.000003501 0.000004630 8 8 0.000022694 -0.000012486 0.000049019 9 1 -0.000029050 0.000014430 -0.000010523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914089 RMS 0.001423820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002246997 RMS 0.000616410 Search for a local minimum. Step number 5 out of a maximum of 43 on scan point 8 out of 19 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 1 2 3 4 5 DE= -4.84D-07 DEPred=-3.76D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.08D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00438 0.01214 0.05613 0.06016 0.06434 Eigenvalues --- 0.12798 0.14205 0.15645 0.16487 0.18019 Eigenvalues --- 0.20061 0.23963 0.33095 0.33988 0.34419 Eigenvalues --- 0.34972 0.35505 0.38944 0.40170 0.53998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.21883239D-07. DIIS coeffs: 1.66601 -0.99141 0.32586 -0.00046 Iteration 1 RMS(Cart)= 0.00076328 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06605 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R2 2.06298 -0.00002 -0.00010 0.00004 -0.00006 2.06291 R3 2.06729 -0.00001 -0.00002 0.00003 0.00001 2.06730 R4 2.90216 0.00005 -0.00002 0.00014 0.00012 2.90228 R5 2.07660 0.00000 0.00005 -0.00003 0.00002 2.07663 R6 2.06391 -0.00001 0.00001 -0.00003 -0.00003 2.06388 R7 2.69865 -0.00003 -0.00009 -0.00002 -0.00011 2.69853 R8 1.83585 0.00002 0.00008 -0.00003 0.00005 1.83590 A1 1.90100 -0.00073 0.00011 -0.00005 0.00006 1.90106 A2 1.86910 0.00080 -0.00018 0.00000 -0.00018 1.86892 A3 1.95414 -0.00005 -0.00011 -0.00010 -0.00021 1.95393 A4 1.87158 -0.00001 -0.00008 0.00004 -0.00003 1.87155 A5 1.95746 -0.00037 0.00023 0.00005 0.00028 1.95774 A6 1.90667 0.00041 0.00001 0.00005 0.00006 1.90673 A7 1.93239 0.00019 0.00021 -0.00020 0.00001 1.93240 A8 1.93089 0.00036 -0.00004 -0.00007 -0.00011 1.93078 A9 1.97585 -0.00034 -0.00003 0.00014 0.00010 1.97595 A10 1.85431 0.00069 -0.00006 0.00006 -0.00001 1.85430 A11 1.94127 -0.00080 -0.00013 0.00004 -0.00008 1.94119 A12 1.82240 -0.00004 0.00004 0.00005 0.00008 1.82249 A13 1.86782 -0.00001 -0.00014 0.00008 -0.00006 1.86776 D1 -0.15693 -0.00225 0.00000 0.00000 0.00000 -0.15693 D2 1.89409 -0.00105 0.00003 -0.00010 -0.00007 1.89401 D3 -2.35056 -0.00107 0.00003 -0.00001 0.00003 -2.35053 D4 -2.30016 -0.00098 -0.00023 0.00010 -0.00013 -2.30029 D5 -0.24915 0.00022 -0.00020 0.00000 -0.00021 -0.24936 D6 1.78939 0.00020 -0.00020 0.00010 -0.00011 1.78929 D7 1.91048 -0.00101 -0.00028 -0.00002 -0.00031 1.91017 D8 -2.32169 0.00019 -0.00026 -0.00013 -0.00038 -2.32207 D9 -0.28315 0.00016 -0.00025 -0.00003 -0.00028 -0.28343 D10 1.15135 -0.00031 -0.00256 -0.00051 -0.00307 1.14828 D11 -1.03752 0.00034 -0.00271 -0.00038 -0.00310 -1.04062 D12 -3.03043 -0.00008 -0.00260 -0.00049 -0.00309 -3.03352 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-6.645996D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042681 0.014016 0.040750 2 1 0 -0.529774 0.348320 0.960680 3 1 0 -0.309673 -1.028494 -0.142499 4 1 0 -0.462882 0.604967 -0.778381 5 6 0 1.478109 0.223159 0.087656 6 1 0 1.762360 0.813174 0.970081 7 1 0 1.995424 -0.734201 0.180688 8 8 0 2.004540 0.797005 -1.109325 9 1 0 1.642577 1.696055 -1.176651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.091647 1.777938 0.000000 4 H 1.093969 1.759169 1.759549 0.000000 5 C 1.535821 2.193042 2.194487 2.159454 0.000000 6 H 2.181853 2.338815 2.987122 2.837635 1.098904 7 H 2.175611 2.856022 2.346173 2.959130 1.092158 8 O 2.475250 3.302876 3.102061 2.496913 1.428002 9 H 2.674213 3.332219 3.507694 2.404589 1.948061 6 7 8 9 6 H 0.000000 7 H 1.752663 0.000000 8 O 2.093525 2.002201 0.000000 9 H 2.324282 2.805889 0.971515 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 1.229565 -0.231769 -0.019816 2 1 0 1.920197 0.060694 0.775661 3 1 0 1.730335 -0.117656 -0.983091 4 1 0 1.019984 -1.297319 0.112267 5 6 0 -0.087694 0.555199 0.045407 6 1 0 -0.143252 1.144152 0.971495 7 1 0 -0.148823 1.271811 -0.776504 8 8 0 -1.243635 -0.267996 -0.113789 9 1 0 -1.280591 -0.858297 0.656938 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4231720 9.0174740 7.9986693 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 81.2240406182 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) = -154.068594302 A.U. after 8 cycles Convg = 0.4250D-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 = 0.1619730005D-01 E2= -0.5370082411D-01 alpha-beta T2 = 0.1021002955D+00 E2= -0.3352149665D+00 beta-beta T2 = 0.1619730005D-01 E2= -0.5370082411D-01 ANorm= 0.1065126704D+01 E2 = -0.4426166148D+00 EUMP2 = -0.15451121091717D+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=5.29D-03 Max=2.41D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.26D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.32D-07 Max=4.18D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.41D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.46D-08 Max=4.72D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=6.48D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=1.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.49D-10 Max=2.92D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.76D-11 Max=3.04D-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 -0.000512200 0.003976800 -0.001841845 2 1 0.000335410 -0.002664898 0.001145222 3 1 -0.000003538 0.000003680 0.000002738 4 1 0.000005038 -0.000001114 0.000002801 5 6 0.000474041 -0.003740988 0.002213260 6 1 -0.000289307 0.002425635 -0.001530062 7 1 -0.000006175 -0.000000425 -0.000000095 8 8 -0.000001798 -0.000001427 0.000010629 9 1 -0.000001470 0.000002738 -0.000002647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976800 RMS 0.001432718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002253617 RMS 0.000617992 Search for a local minimum. Step number 6 out of a maximum of 43 on scan point 8 out of 19 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 1 2 3 4 5 6 DE= -8.94D-08 DEPred=-6.65D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.41D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00434 0.01222 0.05582 0.05954 0.06291 Eigenvalues --- 0.12758 0.14169 0.15726 0.16493 0.18092 Eigenvalues --- 0.18531 0.23925 0.32736 0.33887 0.34430 Eigenvalues --- 0.34891 0.35510 0.36512 0.39899 0.53444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.99904758D-07. DIIS coeffs: 1.26715 -0.38583 0.14288 -0.02538 0.00118 Iteration 1 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06291 0.00000 -0.00001 -0.00001 -0.00001 2.06290 R3 2.06730 0.00000 0.00000 -0.00001 -0.00001 2.06729 R4 2.90228 0.00002 0.00006 0.00000 0.00006 2.90234 R5 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R6 2.06388 0.00000 -0.00001 0.00001 -0.00001 2.06387 R7 2.69853 -0.00001 -0.00002 -0.00002 -0.00003 2.69850 R8 1.83590 0.00000 0.00000 0.00000 0.00001 1.83590 A1 1.90106 -0.00073 -0.00002 0.00001 -0.00001 1.90105 A2 1.86892 0.00080 0.00000 0.00002 0.00002 1.86894 A3 1.95393 -0.00003 -0.00006 0.00000 -0.00006 1.95387 A4 1.87155 0.00001 0.00001 0.00001 0.00002 1.87157 A5 1.95774 -0.00040 0.00007 -0.00001 0.00006 1.95780 A6 1.90673 0.00041 0.00000 -0.00003 -0.00003 1.90671 A7 1.93240 0.00018 -0.00003 -0.00001 -0.00004 1.93236 A8 1.93078 0.00037 -0.00002 -0.00002 -0.00004 1.93074 A9 1.97595 -0.00035 0.00003 -0.00001 0.00002 1.97597 A10 1.85430 0.00069 0.00002 0.00002 0.00004 1.85434 A11 1.94119 -0.00078 -0.00002 0.00001 -0.00001 1.94118 A12 1.82249 -0.00005 0.00003 0.00000 0.00003 1.82252 A13 1.86776 0.00000 0.00000 0.00002 0.00002 1.86778 D1 -0.15693 -0.00225 0.00000 0.00000 0.00000 -0.15693 D2 1.89401 -0.00105 -0.00001 0.00001 0.00001 1.89402 D3 -2.35053 -0.00108 0.00004 0.00000 0.00003 -2.35050 D4 -2.30029 -0.00098 0.00002 0.00000 0.00002 -2.30028 D5 -0.24936 0.00022 0.00001 0.00001 0.00002 -0.24933 D6 1.78929 0.00019 0.00006 0.00000 0.00005 1.78934 D7 1.91017 -0.00100 -0.00004 0.00001 -0.00003 1.91014 D8 -2.32207 0.00020 -0.00005 0.00002 -0.00002 -2.32210 D9 -0.28343 0.00017 0.00000 0.00001 0.00001 -0.28343 D10 1.14828 -0.00030 -0.00022 -0.00001 -0.00022 1.14805 D11 -1.04062 0.00036 -0.00017 0.00000 -0.00017 -1.04079 D12 -3.03352 -0.00007 -0.00021 -0.00003 -0.00024 -3.03376 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-6.597846D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.094 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5358 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(5,8) 1.428 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9228 -DE/DX = -0.0007 ! ! A2 A(2,1,4) 107.0814 -DE/DX = 0.0008 ! ! A3 A(2,1,5) 111.952 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2319 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.1701 -DE/DX = -0.0004 ! ! A6 A(4,1,5) 109.2478 -DE/DX = 0.0004 ! ! A7 A(1,5,6) 110.7184 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.6256 -DE/DX = 0.0004 ! ! A9 A(1,5,8) 113.2138 -DE/DX = -0.0003 ! ! A10 A(6,5,7) 106.2436 -DE/DX = 0.0007 ! ! A11 A(6,5,8) 111.2218 -DE/DX = -0.0008 ! ! A12 A(7,5,8) 104.4207 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0147 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -8.9912 -DE/DX = -0.0023 ! ! D2 D(2,1,5,7) 108.5189 -DE/DX = -0.0011 ! ! D3 D(2,1,5,8) -134.6756 -DE/DX = -0.0011 ! ! D4 D(3,1,5,6) -131.7972 -DE/DX = -0.001 ! ! D5 D(3,1,5,7) -14.2871 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) 102.5185 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) 109.4448 -DE/DX = -0.001 ! ! D8 D(4,1,5,7) -133.0451 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) -16.2395 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 65.7914 -DE/DX = -0.0003 ! ! D11 D(6,5,8,9) -59.6229 -DE/DX = 0.0004 ! ! D12 D(7,5,8,9) -173.8078 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01292008 RMS(Int)= 0.02346417 Iteration 2 RMS(Cart)= 0.00053822 RMS(Int)= 0.02346070 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.02346070 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.02346070 Iteration 1 RMS(Cart)= 0.00773833 RMS(Int)= 0.01396592 Iteration 2 RMS(Cart)= 0.00462519 RMS(Int)= 0.01555277 Iteration 3 RMS(Cart)= 0.00275651 RMS(Int)= 0.01773038 Iteration 4 RMS(Cart)= 0.00163973 RMS(Int)= 0.01931817 Iteration 5 RMS(Cart)= 0.00097425 RMS(Int)= 0.02033905 Iteration 6 RMS(Cart)= 0.00057844 RMS(Int)= 0.02096813 Iteration 7 RMS(Cart)= 0.00034329 RMS(Int)= 0.02134877 Iteration 8 RMS(Cart)= 0.00020368 RMS(Int)= 0.02157702 Iteration 9 RMS(Cart)= 0.00012083 RMS(Int)= 0.02171325 Iteration 10 RMS(Cart)= 0.00007167 RMS(Int)= 0.02179433 Iteration 11 RMS(Cart)= 0.00004251 RMS(Int)= 0.02184253 Iteration 12 RMS(Cart)= 0.00002521 RMS(Int)= 0.02187115 Iteration 13 RMS(Cart)= 0.00001495 RMS(Int)= 0.02188813 Iteration 14 RMS(Cart)= 0.00000887 RMS(Int)= 0.02189821 Iteration 15 RMS(Cart)= 0.00000526 RMS(Int)= 0.02190419 Iteration 16 RMS(Cart)= 0.00000312 RMS(Int)= 0.02190774 Iteration 17 RMS(Cart)= 0.00000185 RMS(Int)= 0.02190984 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.02191109 Iteration 19 RMS(Cart)= 0.00000065 RMS(Int)= 0.02191183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045942 0.038415 0.030883 2 1 0 -0.530536 0.297159 0.976443 3 1 0 -0.303140 -1.006372 -0.153397 4 1 0 -0.469521 0.625606 -0.789205 5 6 0 1.478870 0.208408 0.102230 6 1 0 1.773826 0.858020 0.938362 7 1 0 1.998586 -0.748121 0.190263 8 8 0 2.000592 0.781637 -1.097086 9 1 0 1.635265 1.679248 -1.165492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093555 0.000000 3 H 1.091645 1.739954 0.000000 4 H 1.093964 1.796973 1.759343 0.000000 5 C 1.535917 2.193134 2.171772 2.182874 0.000000 6 H 2.192448 2.371940 2.996945 2.840970 1.099141 7 H 2.196392 2.847305 2.341524 2.989655 1.092155 8 O 2.452141 3.307695 3.065078 2.494112 1.427986 9 H 2.636305 3.344959 3.463279 2.383669 1.948063 6 7 8 9 6 H 0.000000 7 H 1.786017 0.000000 8 O 2.049465 1.999358 0.000000 9 H 2.262701 2.803960 0.971518 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 1.218754 -0.237952 -0.012829 2 1 0 1.944385 0.107026 0.729002 3 1 0 1.704519 -0.104580 -0.981299 4 1 0 1.027044 -1.308124 0.108561 5 6 0 -0.087731 0.567546 0.044703 6 1 0 -0.194008 1.096271 1.002443 7 1 0 -0.167092 1.286996 -0.773158 8 8 0 -1.230977 -0.272927 -0.115723 9 1 0 -1.253172 -0.871736 0.648988 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9510749 9.1589421 8.0763688 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 81.3767612135 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) = -154.068197120 A.U. after 10 cycles Convg = 0.9289D-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 = 0.1617285221D-01 E2= -0.5366810827D-01 alpha-beta T2 = 0.1020001323D+00 E2= -0.3350903085D+00 beta-beta T2 = 0.1617285221D-01 E2= -0.5366810827D-01 ANorm= 0.1065056729D+01 E2 = -0.4424265251D+00 EUMP2 = -0.15451062364485D+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=5.27D-03 Max=2.51D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.13D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=2.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=8.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.94D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.96D-07 Max=3.96D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.33D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.24D-08 Max=4.61D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=6.19D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-09 Max=1.49D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.45D-10 Max=2.88D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.47D-11 Max=2.98D-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 0.001218835 -0.010157776 0.005618408 2 1 -0.000419441 0.003800753 -0.001150624 3 1 -0.000658415 -0.000812768 -0.003833426 4 1 0.000981308 0.002118654 0.003375354 5 6 -0.000980642 0.011200474 -0.004374231 6 1 -0.001830284 -0.004939338 0.003744342 7 1 -0.001578710 0.000794502 0.003255456 8 8 0.003127538 -0.001450854 -0.006886818 9 1 0.000139812 -0.000553647 0.000251539 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200474 RMS 0.004062251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005961827 RMS 0.002341489 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 9 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00434 0.01211 0.05571 0.05844 0.06367 Eigenvalues --- 0.12765 0.14131 0.15730 0.16411 0.18122 Eigenvalues --- 0.18559 0.23927 0.32721 0.33882 0.34430 Eigenvalues --- 0.34890 0.35509 0.36513 0.39960 0.53442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18821820D-03 EMin= 4.33865331D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07012626 RMS(Int)= 0.00355255 Iteration 2 RMS(Cart)= 0.00364909 RMS(Int)= 0.00069106 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00069101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069101 Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00007699 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00008575 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00009781 Iteration 4 RMS(Cart)= 0.00000917 RMS(Int)= 0.00010665 Iteration 5 RMS(Cart)= 0.00000548 RMS(Int)= 0.00011238 Iteration 6 RMS(Cart)= 0.00000328 RMS(Int)= 0.00011593 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00011810 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00011941 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06652 0.00009 0.00000 0.00002 0.00002 2.06654 R2 2.06291 0.00158 0.00000 -0.00085 -0.00085 2.06206 R3 2.06729 -0.00177 0.00000 0.00006 0.00006 2.06735 R4 2.90246 -0.00074 0.00000 -0.00289 -0.00289 2.89957 R5 2.07708 -0.00056 0.00000 0.00002 0.00002 2.07709 R6 2.06387 -0.00118 0.00000 -0.00010 -0.00010 2.06378 R7 2.69850 0.00596 0.00000 -0.00113 -0.00113 2.69738 R8 1.83590 -0.00058 0.00000 0.00000 0.00000 1.83591 A1 1.84212 0.00184 0.00000 0.05969 0.05890 1.90102 A2 1.92796 -0.00147 0.00000 -0.05833 -0.05990 1.86805 A3 1.95366 0.00013 0.00000 -0.00375 -0.00497 1.94869 A4 1.87124 0.00022 0.00000 0.00268 0.00296 1.87419 A5 1.92588 0.00188 0.00000 0.02963 0.02933 1.95521 A6 1.93886 -0.00234 0.00000 -0.02503 -0.02570 1.91317 A7 1.94675 -0.00292 0.00000 -0.01359 -0.01554 1.93121 A8 1.95976 -0.00225 0.00000 -0.02909 -0.02978 1.92998 A9 1.94779 0.00318 0.00000 0.02649 0.02616 1.97395 A10 1.90563 -0.00081 0.00000 -0.04727 -0.04876 1.85686 A11 1.87927 0.00392 0.00000 0.06391 0.06363 1.94290 A12 1.81874 -0.00073 0.00000 0.00330 0.00381 1.82255 A13 1.86778 -0.00041 0.00000 -0.00129 -0.00129 1.86649 D1 -0.33145 0.00504 0.00000 0.00000 -0.00001 -0.33146 D2 1.81404 0.00015 0.00000 -0.09331 -0.09263 1.72141 D3 -2.43434 -0.00014 0.00000 -0.09061 -0.09052 -2.52486 D4 -2.37742 0.00146 0.00000 -0.09109 -0.09163 -2.46904 D5 -0.23192 -0.00343 0.00000 -0.18440 -0.18425 -0.41617 D6 1.80288 -0.00373 0.00000 -0.18170 -0.18213 1.62074 D7 1.83285 0.00147 0.00000 -0.09761 -0.09738 1.73547 D8 -2.30484 -0.00343 0.00000 -0.19092 -0.19000 -2.49484 D9 -0.27004 -0.00372 0.00000 -0.18822 -0.18788 -0.45793 D10 1.12661 0.00085 0.00000 0.01905 0.02002 1.14663 D11 -1.01536 -0.00017 0.00000 -0.02392 -0.02512 -1.04048 D12 -3.03779 -0.00061 0.00000 0.00036 0.00060 -3.03719 Item Value Threshold Converged? Maximum Force 0.005962 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.195426 0.001800 NO RMS Displacement 0.069987 0.001200 NO Predicted change in Energy=-1.894625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041928 0.018279 0.040799 2 1 0 -0.518729 0.237733 1.000165 3 1 0 -0.297855 -0.999876 -0.256812 4 1 0 -0.481653 0.694999 -0.697795 5 6 0 1.475754 0.236207 0.099909 6 1 0 1.742719 0.874615 0.953897 7 1 0 1.994296 -0.713026 0.250777 8 8 0 2.016058 0.746776 -1.118628 9 1 0 1.649338 1.638294 -1.239313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093564 0.000000 3 H 1.091197 1.777767 0.000000 4 H 1.093996 1.758844 1.760923 0.000000 5 C 1.534388 2.188247 2.191082 2.162929 0.000000 6 H 2.179914 2.349873 3.023818 2.776360 1.099150 7 H 2.173732 2.789412 2.365140 3.002107 1.092104 8 O 2.471900 3.342686 3.024519 2.533444 1.427390 9 H 2.668991 3.417213 3.422983 2.392523 1.946662 6 7 8 9 6 H 0.000000 7 H 1.754500 0.000000 8 O 2.094377 2.001691 0.000000 9 H 2.324241 2.805008 0.971520 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 -1.227207 -0.233100 0.020944 2 1 0 -1.978942 0.178502 -0.658292 3 1 0 -1.639136 -0.258536 1.031082 4 1 0 -1.050371 -1.268132 -0.286082 5 6 0 0.087416 0.555445 -0.044694 6 1 0 0.140161 1.144669 -0.971065 7 1 0 0.147962 1.270055 0.778932 8 8 0 1.242726 -0.267822 0.113203 9 1 0 1.277268 -0.858051 -0.657699 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3960987 9.0389455 8.0140212 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 81.2625947064 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) = -154.069821046 A.U. after 13 cycles Convg = 0.8013D-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 = 0.1621223503D-01 E2= -0.5372615583D-01 alpha-beta T2 = 0.1020894488D+00 E2= -0.3352073174D+00 beta-beta T2 = 0.1621223503D-01 E2= -0.5372615583D-01 ANorm= 0.1065135634D+01 E2 = -0.4426596291D+00 EUMP2 = -0.15451248067538D+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=2.39D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=2.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.39D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.84D-06 Max=2.38D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.09D-07 Max=4.11D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.37D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=6.02D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-09 Max=1.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.32D-10 Max=2.98D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.69D-11 Max=3.18D-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 0.000467243 0.003676253 -0.000962202 2 1 0.000532063 -0.002918750 0.000959826 3 1 0.000150774 -0.000094858 -0.000793463 4 1 -0.000013419 0.000687439 0.000255021 5 6 -0.000517284 -0.003418101 0.002105480 6 1 -0.000402524 0.002510470 -0.001823113 7 1 -0.000124184 -0.000116957 0.000648308 8 8 -0.000077917 -0.000302168 -0.000205497 9 1 -0.000014752 -0.000023328 -0.000184360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676253 RMS 0.001392807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002356986 RMS 0.000726928 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 9 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-1.89D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.2633D+00 1.3114D+00 Trust test= 9.80D-01 RLast= 4.37D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.01283 0.05570 0.05964 0.06305 Eigenvalues --- 0.12731 0.14163 0.15653 0.16492 0.18113 Eigenvalues --- 0.18545 0.23956 0.32486 0.33859 0.34434 Eigenvalues --- 0.34888 0.35503 0.36588 0.39988 0.53437 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03215403D-05 EMin= 4.33343248D-03 Quartic linear search produced a step of 0.17450. Iteration 1 RMS(Cart)= 0.01519399 RMS(Int)= 0.00022216 Iteration 2 RMS(Cart)= 0.00016655 RMS(Int)= 0.00014322 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014322 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00002168 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00002365 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002492 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00002 0.00000 0.00002 0.00003 2.06656 R2 2.06206 0.00027 -0.00015 -0.00002 -0.00017 2.06190 R3 2.06735 0.00026 0.00001 0.00179 0.00180 2.06915 R4 2.89957 -0.00130 -0.00050 -0.00368 -0.00419 2.89538 R5 2.07709 -0.00006 0.00000 0.00024 0.00025 2.07734 R6 2.06378 0.00013 -0.00002 0.00100 0.00099 2.06477 R7 2.69738 0.00018 -0.00020 -0.00233 -0.00252 2.69485 R8 1.83591 0.00001 0.00000 0.00016 0.00016 1.83607 A1 1.90102 -0.00039 0.01028 0.00415 0.01425 1.91527 A2 1.86805 0.00085 -0.01045 -0.00206 -0.01286 1.85520 A3 1.94869 -0.00015 -0.00087 -0.00073 -0.00186 1.94682 A4 1.87419 0.00020 0.00052 0.00029 0.00087 1.87506 A5 1.95521 -0.00058 0.00512 -0.00033 0.00472 1.95992 A6 1.91317 0.00015 -0.00448 -0.00136 -0.00599 1.90718 A7 1.93121 0.00015 -0.00271 0.00231 -0.00079 1.93042 A8 1.92998 0.00027 -0.00520 0.00036 -0.00497 1.92501 A9 1.97395 -0.00064 0.00456 -0.00197 0.00252 1.97647 A10 1.85686 0.00065 -0.00851 -0.00123 -0.01003 1.84683 A11 1.94290 -0.00048 0.01110 -0.00087 0.01018 1.95308 A12 1.82255 0.00014 0.00066 0.00137 0.00213 1.82468 A13 1.86649 0.00027 -0.00022 0.00236 0.00213 1.86862 D1 -0.33146 -0.00236 0.00000 0.00000 0.00000 -0.33146 D2 1.72141 -0.00129 -0.01616 0.00014 -0.01589 1.70552 D3 -2.52486 -0.00134 -0.01579 0.00084 -0.01494 -2.53980 D4 -2.46904 -0.00131 -0.01599 -0.00463 -0.02073 -2.48977 D5 -0.41617 -0.00025 -0.03215 -0.00449 -0.03662 -0.45279 D6 1.62074 -0.00030 -0.03178 -0.00379 -0.03566 1.58508 D7 1.73547 -0.00130 -0.01699 -0.00388 -0.02082 1.71466 D8 -2.49484 -0.00023 -0.03315 -0.00375 -0.03671 -2.53155 D9 -0.45793 -0.00028 -0.03278 -0.00304 -0.03575 -0.49368 D10 1.14663 -0.00031 0.00349 -0.01594 -0.01225 1.13438 D11 -1.04048 0.00037 -0.00438 -0.01679 -0.02142 -1.06190 D12 -3.03719 -0.00025 0.00010 -0.01571 -0.01556 -3.05275 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.044559 0.001800 NO RMS Displacement 0.015192 0.001200 NO Predicted change in Energy=-5.399120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039014 0.015116 0.041673 2 1 0 -0.514931 0.227887 1.002996 3 1 0 -0.294726 -0.995529 -0.280391 4 1 0 -0.479740 0.710750 -0.679971 5 6 0 1.475314 0.240481 0.101416 6 1 0 1.738285 0.876296 0.958738 7 1 0 1.993458 -0.707666 0.263827 8 8 0 2.018352 0.741038 -1.118496 9 1 0 1.641003 1.625626 -1.256793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093577 0.000000 3 H 1.091108 1.786707 0.000000 4 H 1.094950 1.751220 1.762180 0.000000 5 C 1.532171 2.184967 2.192382 2.157303 0.000000 6 H 2.177483 2.345075 3.028581 2.762682 1.099280 7 H 2.168573 2.777345 2.369562 3.003226 1.092627 8 O 2.470973 3.343886 3.011380 2.536471 1.426055 9 H 2.664997 3.421750 3.401596 2.380604 1.947001 6 7 8 9 6 H 0.000000 7 H 1.748414 0.000000 8 O 2.100389 2.002543 0.000000 9 H 2.340841 2.807269 0.971605 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 -1.226218 -0.232338 0.023215 2 1 0 -1.982197 0.189847 -0.644743 3 1 0 -1.622203 -0.289810 1.038307 4 1 0 -1.051675 -1.257571 -0.319344 5 6 0 0.086977 0.554072 -0.044793 6 1 0 0.131362 1.154117 -0.964789 7 1 0 0.143945 1.268629 0.779826 8 8 0 1.242941 -0.266247 0.111591 9 1 0 1.272687 -0.865637 -0.652519 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4269866 9.0522312 8.0252887 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 81.3075860369 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) = -154.069829845 A.U. after 9 cycles Convg = 0.8417D-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 = 0.1621724491D-01 E2= -0.5374500491D-01 alpha-beta T2 = 0.1020762823D+00 E2= -0.3352138249D+00 beta-beta T2 = 0.1621724491D-01 E2= -0.5374500491D-01 ANorm= 0.1065134157D+01 E2 = -0.4427038347D+00 EUMP2 = -0.15451253368003D+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=2.37D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.63D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-06 Max=2.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.10D-07 Max=4.05D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-08 Max=4.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=6.12D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.16D-10 Max=2.60D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.64D-11 Max=3.12D-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 -0.000600880 0.006780679 -0.002161806 2 1 0.000543964 -0.004495776 0.001273684 3 1 0.000079118 -0.000010301 -0.000050065 4 1 -0.000068991 0.000014938 -0.000062734 5 6 0.000319040 -0.006029315 0.003728467 6 1 -0.000388984 0.003796645 -0.002650201 7 1 0.000096478 -0.000032514 -0.000024597 8 8 0.000041140 0.000013561 -0.000056199 9 1 -0.000020884 -0.000037918 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780679 RMS 0.002318390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003667362 RMS 0.001009681 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 9 out of 19 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 1 2 3 DE= -5.30D-05 DEPred=-5.40D-05 R= 9.82D-01 SS= 1.41D+00 RLast= 9.02D-02 DXNew= 2.2633D+00 2.7053D-01 Trust test= 9.82D-01 RLast= 9.02D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00428 0.01349 0.05560 0.05995 0.06297 Eigenvalues --- 0.12744 0.14167 0.15693 0.16501 0.18117 Eigenvalues --- 0.18608 0.23943 0.32325 0.33827 0.34429 Eigenvalues --- 0.34869 0.35503 0.36229 0.39963 0.53435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.41914701D-06. DIIS coeffs: 1.00292 -0.00292 Iteration 1 RMS(Cart)= 0.00104515 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06656 0.00001 0.00000 -0.00001 -0.00001 2.06655 R2 2.06190 0.00001 0.00000 0.00002 0.00002 2.06192 R3 2.06915 0.00008 0.00001 0.00018 0.00018 2.06934 R4 2.89538 -0.00025 -0.00001 -0.00075 -0.00076 2.89462 R5 2.07734 0.00004 0.00000 0.00011 0.00011 2.07745 R6 2.06477 0.00007 0.00000 0.00016 0.00017 2.06493 R7 2.69485 0.00004 -0.00001 0.00022 0.00021 2.69506 R8 1.83607 -0.00003 0.00000 -0.00002 -0.00002 1.83605 A1 1.91527 -0.00116 0.00004 0.00016 0.00020 1.91547 A2 1.85520 0.00125 -0.00004 -0.00013 -0.00017 1.85503 A3 1.94682 0.00010 -0.00001 0.00094 0.00094 1.94776 A4 1.87506 0.00002 0.00000 -0.00049 -0.00049 1.87457 A5 1.95992 -0.00082 0.00001 -0.00082 -0.00081 1.95912 A6 1.90718 0.00074 -0.00002 0.00033 0.00031 1.90749 A7 1.93042 0.00037 0.00000 0.00061 0.00061 1.93103 A8 1.92501 0.00069 -0.00001 0.00040 0.00039 1.92540 A9 1.97647 -0.00064 0.00001 -0.00023 -0.00022 1.97625 A10 1.84683 0.00109 -0.00003 -0.00022 -0.00025 1.84658 A11 1.95308 -0.00125 0.00003 -0.00010 -0.00007 1.95301 A12 1.82468 -0.00012 0.00001 -0.00052 -0.00051 1.82417 A13 1.86862 -0.00003 0.00001 -0.00011 -0.00010 1.86852 D1 -0.33146 -0.00367 0.00000 0.00000 0.00000 -0.33146 D2 1.70552 -0.00169 -0.00005 0.00034 0.00029 1.70581 D3 -2.53980 -0.00178 -0.00004 -0.00018 -0.00023 -2.54002 D4 -2.48977 -0.00161 -0.00006 -0.00031 -0.00037 -2.49014 D5 -0.45279 0.00036 -0.00011 0.00003 -0.00007 -0.45286 D6 1.58508 0.00027 -0.00010 -0.00049 -0.00059 1.58449 D7 1.71466 -0.00161 -0.00006 0.00061 0.00055 1.71520 D8 -2.53155 0.00037 -0.00011 0.00095 0.00084 -2.53071 D9 -0.49368 0.00028 -0.00010 0.00042 0.00032 -0.49336 D10 1.13438 -0.00050 -0.00004 -0.00311 -0.00314 1.13123 D11 -1.06190 0.00054 -0.00006 -0.00367 -0.00373 -1.06564 D12 -3.05275 -0.00009 -0.00005 -0.00307 -0.00312 -3.05587 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003609 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-4.692971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038685 0.015629 0.041849 2 1 0 -0.515609 0.227934 1.002769 3 1 0 -0.293796 -0.994907 -0.281072 4 1 0 -0.479351 0.711227 -0.680013 5 6 0 1.475302 0.240453 0.101919 6 1 0 1.738981 0.875852 0.959406 7 1 0 1.993564 -0.707827 0.263764 8 8 0 2.018500 0.741071 -1.118025 9 1 0 1.639093 1.624568 -1.257597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093571 0.000000 3 H 1.091121 1.786838 0.000000 4 H 1.095047 1.751184 1.761953 0.000000 5 C 1.531767 2.185272 2.191462 2.157247 0.000000 6 H 2.177611 2.346242 3.028318 2.763294 1.099337 7 H 2.168564 2.778079 2.368813 3.003287 1.092714 8 O 2.470543 3.344068 3.010121 2.536140 1.426165 9 H 2.663115 3.420904 3.398722 2.378150 1.947020 6 7 8 9 6 H 0.000000 7 H 1.748362 0.000000 8 O 2.100481 2.002316 0.000000 9 H 2.342148 2.807179 0.971595 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 -1.225883 -0.232258 0.023219 2 1 0 -1.982768 0.189199 -0.644161 3 1 0 -1.620737 -0.289880 1.038755 4 1 0 -1.051403 -1.257699 -0.319061 5 6 0 0.086790 0.554226 -0.044916 6 1 0 0.131434 1.154747 -0.964657 7 1 0 0.144332 1.268589 0.779947 8 8 0 1.242856 -0.266167 0.111338 9 1 0 1.270853 -0.867435 -0.651347 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4191870 9.0560516 8.0273147 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 81.3129300816 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) = -154.069822774 A.U. after 8 cycles Convg = 0.8781D-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 = 0.1621767965D-01 E2= -0.5374672731D-01 alpha-beta T2 = 0.1020770510D+00 E2= -0.3352180435D+00 beta-beta T2 = 0.1621767965D-01 E2= -0.5374672731D-01 ANorm= 0.1065134926D+01 E2 = -0.4427114982D+00 EUMP2 = -0.15451253427240D+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=2.36D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.62D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-06 Max=2.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.10D-07 Max=4.04D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-08 Max=4.32D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=6.15D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-10 Max=2.51D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.62D-11 Max=3.06D-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 -0.000807678 0.006683968 -0.002288027 2 1 0.000597374 -0.004500833 0.001291688 3 1 0.000016921 -0.000009594 -0.000012867 4 1 -0.000022569 0.000009443 -0.000015021 5 6 0.000620702 -0.005973040 0.003723426 6 1 -0.000435162 0.003800735 -0.002672147 7 1 0.000025164 -0.000003581 -0.000005412 8 8 0.000010496 0.000003192 -0.000027680 9 1 -0.000005249 -0.000010290 0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683968 RMS 0.002313811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003656142 RMS 0.001004139 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 9 out of 19 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 1 2 3 4 DE= -5.92D-07 DEPred=-4.69D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.23D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00423 0.01347 0.05405 0.05987 0.06231 Eigenvalues --- 0.11883 0.14165 0.14996 0.16498 0.17283 Eigenvalues --- 0.18296 0.23810 0.31854 0.33650 0.34398 Eigenvalues --- 0.34780 0.35157 0.35532 0.39896 0.53410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08344367D-06. DIIS coeffs: 1.33799 -0.33805 0.00006 Iteration 1 RMS(Cart)= 0.00030055 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06655 0.00000 0.00000 0.00000 -0.00001 2.06654 R2 2.06192 0.00001 0.00001 0.00003 0.00004 2.06196 R3 2.06934 0.00002 0.00006 0.00002 0.00008 2.06942 R4 2.89462 -0.00007 -0.00026 -0.00003 -0.00029 2.89433 R5 2.07745 0.00001 0.00004 -0.00001 0.00003 2.07747 R6 2.06493 0.00001 0.00006 -0.00001 0.00005 2.06498 R7 2.69506 0.00002 0.00007 0.00005 0.00012 2.69518 R8 1.83605 -0.00001 -0.00001 0.00000 -0.00001 1.83604 A1 1.91547 -0.00117 0.00007 -0.00001 0.00006 1.91553 A2 1.85503 0.00130 -0.00006 -0.00006 -0.00012 1.85492 A3 1.94776 0.00000 0.00032 0.00000 0.00032 1.94808 A4 1.87457 0.00001 -0.00017 0.00003 -0.00013 1.87444 A5 1.95912 -0.00070 -0.00027 0.00001 -0.00026 1.95886 A6 1.90749 0.00070 0.00010 0.00002 0.00012 1.90761 A7 1.93103 0.00033 0.00021 0.00009 0.00029 1.93132 A8 1.92540 0.00063 0.00013 0.00003 0.00016 1.92556 A9 1.97625 -0.00059 -0.00007 -0.00008 -0.00015 1.97610 A10 1.84658 0.00112 -0.00009 -0.00004 -0.00012 1.84645 A11 1.95301 -0.00126 -0.00002 0.00000 -0.00003 1.95298 A12 1.82417 -0.00009 -0.00017 0.00000 -0.00017 1.82400 A13 1.86852 -0.00002 -0.00004 -0.00006 -0.00009 1.86842 D1 -0.33146 -0.00366 0.00000 0.00000 0.00000 -0.33146 D2 1.70581 -0.00170 0.00010 0.00002 0.00012 1.70593 D3 -2.54002 -0.00176 -0.00008 -0.00001 -0.00008 -2.54010 D4 -2.49014 -0.00159 -0.00012 0.00000 -0.00012 -2.49026 D5 -0.45286 0.00036 -0.00002 0.00002 0.00000 -0.45286 D6 1.58449 0.00030 -0.00020 -0.00001 -0.00020 1.58429 D7 1.71520 -0.00163 0.00019 -0.00006 0.00013 1.71533 D8 -2.53071 0.00033 0.00029 -0.00003 0.00025 -2.53046 D9 -0.49336 0.00026 0.00011 -0.00007 0.00004 -0.49331 D10 1.13123 -0.00049 -0.00106 0.00042 -0.00064 1.13060 D11 -1.06564 0.00058 -0.00126 0.00037 -0.00089 -1.06652 D12 -3.05587 -0.00010 -0.00105 0.00042 -0.00063 -3.05650 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.708216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 1.095 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5318 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0993 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4262 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7483 -DE/DX = -0.0012 ! ! A2 A(2,1,4) 106.2854 -DE/DX = 0.0013 ! ! A3 A(2,1,5) 111.5985 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4051 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.2491 -DE/DX = -0.0007 ! ! A6 A(4,1,5) 109.2909 -DE/DX = 0.0007 ! ! A7 A(1,5,6) 110.6397 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.3172 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 113.2307 -DE/DX = -0.0006 ! ! A10 A(6,5,7) 105.8011 -DE/DX = 0.0011 ! ! A11 A(6,5,8) 111.8992 -DE/DX = -0.0013 ! ! A12 A(7,5,8) 104.5174 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0581 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -18.9914 -DE/DX = -0.0037 ! ! D2 D(2,1,5,7) 97.7357 -DE/DX = -0.0017 ! ! D3 D(2,1,5,8) -145.5325 -DE/DX = -0.0018 ! ! D4 D(3,1,5,6) -142.6743 -DE/DX = -0.0016 ! ! D5 D(3,1,5,7) -25.9472 -DE/DX = 0.0004 ! ! D6 D(3,1,5,8) 90.7846 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) 98.2739 -DE/DX = -0.0016 ! ! D8 D(4,1,5,7) -144.9991 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -28.2673 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 64.8149 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -61.0565 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -175.0883 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01309381 RMS(Int)= 0.02348490 Iteration 2 RMS(Cart)= 0.00054297 RMS(Int)= 0.02348144 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.02348144 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02348144 Iteration 1 RMS(Cart)= 0.00787025 RMS(Int)= 0.01400457 Iteration 2 RMS(Cart)= 0.00471744 RMS(Int)= 0.01559465 Iteration 3 RMS(Cart)= 0.00281854 RMS(Int)= 0.01778147 Iteration 4 RMS(Cart)= 0.00168049 RMS(Int)= 0.01937961 Iteration 5 RMS(Cart)= 0.00100066 RMS(Int)= 0.02040940 Iteration 6 RMS(Cart)= 0.00059538 RMS(Int)= 0.02104532 Iteration 7 RMS(Cart)= 0.00035407 RMS(Int)= 0.02143090 Iteration 8 RMS(Cart)= 0.00021051 RMS(Int)= 0.02166260 Iteration 9 RMS(Cart)= 0.00012513 RMS(Int)= 0.02180117 Iteration 10 RMS(Cart)= 0.00007438 RMS(Int)= 0.02188382 Iteration 11 RMS(Cart)= 0.00004420 RMS(Int)= 0.02193304 Iteration 12 RMS(Cart)= 0.00002627 RMS(Int)= 0.02196233 Iteration 13 RMS(Cart)= 0.00001561 RMS(Int)= 0.02197975 Iteration 14 RMS(Cart)= 0.00000928 RMS(Int)= 0.02199010 Iteration 15 RMS(Cart)= 0.00000551 RMS(Int)= 0.02199626 Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.02199992 Iteration 17 RMS(Cart)= 0.00000195 RMS(Int)= 0.02200209 Iteration 18 RMS(Cart)= 0.00000116 RMS(Int)= 0.02200338 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.02200415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042117 0.041317 0.035108 2 1 0 -0.517749 0.173947 1.011155 3 1 0 -0.284671 -0.971466 -0.290529 4 1 0 -0.485353 0.732992 -0.689012 5 6 0 1.476041 0.226615 0.118114 6 1 0 1.753669 0.919151 0.925843 7 1 0 1.996176 -0.721711 0.273736 8 8 0 2.012245 0.725532 -1.105693 9 1 0 1.629758 1.607623 -1.245722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093838 0.000000 3 H 1.091147 1.749480 0.000000 4 H 1.095090 1.790013 1.761885 0.000000 5 C 1.531675 2.185290 2.168523 2.180582 0.000000 6 H 2.188344 2.392059 3.034604 2.766881 1.099596 7 H 2.189474 2.768720 2.362845 3.033320 1.092740 8 O 2.447444 3.344572 2.969868 2.532129 1.426232 9 H 2.624692 3.429388 3.350990 2.355547 1.947013 6 7 8 9 6 H 0.000000 7 H 1.782268 0.000000 8 O 2.057058 1.999399 0.000000 9 H 2.281456 2.805140 0.971591 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 -1.215533 -0.237085 0.015158 2 1 0 -2.002309 0.223818 -0.589024 3 1 0 -1.593154 -0.271213 1.038310 4 1 0 -1.057504 -1.270739 -0.310120 5 6 0 0.086764 0.566764 -0.047122 6 1 0 0.183465 1.103500 -1.001938 7 1 0 0.162276 1.287592 0.770670 8 8 0 1.229629 -0.270867 0.115266 9 1 0 1.242811 -0.884098 -0.638235 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9279207 9.2022765 8.1082232 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 81.4699624797 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) = -154.070048964 A.U. after 10 cycles Convg = 0.9157D-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 = 0.1619262148D-01 E2= -0.5371164454D-01 alpha-beta T2 = 0.1019585551D+00 E2= -0.3350675076D+00 beta-beta T2 = 0.1619262148D-01 E2= -0.5371164454D-01 ANorm= 0.1065055772D+01 E2 = -0.4424907967D+00 EUMP2 = -0.15451253976053D+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=5.27D-03 Max=2.41D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.07D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=9.07D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.58D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=2.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.76D-07 Max=4.01D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.98D-08 Max=4.21D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.92D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.10D-10 Max=2.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.32D-11 Max=2.98D-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 0.001105622 -0.007770789 0.003983189 2 1 -0.000415031 0.002275345 -0.000356091 3 1 -0.000494360 -0.000264493 -0.003793539 4 1 0.001037761 0.001604233 0.003691191 5 6 -0.000791716 0.008895732 -0.003202265 6 1 -0.001931612 -0.003436755 0.002856003 7 1 -0.001783878 0.000991073 0.003174645 8 8 0.003067058 -0.001790673 -0.006641668 9 1 0.000206156 -0.000503673 0.000288536 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895732 RMS 0.003333290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005879431 RMS 0.002128678 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 10 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00423 0.01334 0.05413 0.05853 0.06301 Eigenvalues --- 0.11882 0.14114 0.15087 0.16419 0.17356 Eigenvalues --- 0.18324 0.23849 0.31829 0.33648 0.34401 Eigenvalues --- 0.34788 0.35161 0.35535 0.39964 0.53406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.93750261D-03 EMin= 4.23246554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06607130 RMS(Int)= 0.00309705 Iteration 2 RMS(Cart)= 0.00320969 RMS(Int)= 0.00058849 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00058845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058845 Iteration 1 RMS(Cart)= 0.00003705 RMS(Int)= 0.00006526 Iteration 2 RMS(Cart)= 0.00002217 RMS(Int)= 0.00007268 Iteration 3 RMS(Cart)= 0.00001326 RMS(Int)= 0.00008291 Iteration 4 RMS(Cart)= 0.00000794 RMS(Int)= 0.00009043 Iteration 5 RMS(Cart)= 0.00000475 RMS(Int)= 0.00009530 Iteration 6 RMS(Cart)= 0.00000284 RMS(Int)= 0.00009833 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00010018 Iteration 8 RMS(Cart)= 0.00000102 RMS(Int)= 0.00010130 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00010198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 0.00014 0.00000 0.00021 0.00021 2.06727 R2 2.06197 0.00149 0.00000 -0.00008 -0.00008 2.06189 R3 2.06942 -0.00185 0.00000 0.00054 0.00054 2.06996 R4 2.89445 -0.00091 0.00000 -0.00832 -0.00832 2.88613 R5 2.07793 -0.00055 0.00000 0.00013 0.00013 2.07806 R6 2.06498 -0.00126 0.00000 0.00020 0.00020 2.06518 R7 2.69519 0.00588 0.00000 0.00058 0.00058 2.69576 R8 1.83604 -0.00058 0.00000 -0.00013 -0.00013 1.83591 A1 1.85687 0.00140 0.00000 0.05652 0.05585 1.91272 A2 1.91501 -0.00114 0.00000 -0.05484 -0.05610 1.85891 A3 1.94762 0.00031 0.00000 -0.00147 -0.00246 1.94515 A4 1.87438 0.00035 0.00000 0.00404 0.00425 1.87863 A5 1.92708 0.00137 0.00000 0.02296 0.02269 1.94977 A6 1.93971 -0.00213 0.00000 -0.02391 -0.02444 1.91527 A7 1.94578 -0.00276 0.00000 -0.01311 -0.01480 1.93097 A8 1.95468 -0.00220 0.00000 -0.02767 -0.02826 1.92641 A9 1.94815 0.00291 0.00000 0.02362 0.02332 1.97146 A10 1.89841 -0.00043 0.00000 -0.04442 -0.04572 1.85268 A11 1.89133 0.00338 0.00000 0.06074 0.06051 1.95183 A12 1.82021 -0.00061 0.00000 0.00321 0.00365 1.82386 A13 1.86843 -0.00034 0.00000 -0.00126 -0.00126 1.86716 D1 -0.50598 0.00369 0.00000 0.00000 -0.00001 -0.50599 D2 1.62570 -0.00045 0.00000 -0.08694 -0.08633 1.53937 D3 -2.62390 -0.00075 0.00000 -0.08540 -0.08529 -2.70919 D4 -2.56730 0.00087 0.00000 -0.08447 -0.08494 -2.65224 D5 -0.43562 -0.00328 0.00000 -0.17141 -0.17126 -0.60688 D6 1.59797 -0.00357 0.00000 -0.16987 -0.17023 1.42774 D7 1.63773 0.00091 0.00000 -0.08911 -0.08896 1.54878 D8 -2.51377 -0.00323 0.00000 -0.17604 -0.17528 -2.68904 D9 -0.48018 -0.00353 0.00000 -0.17450 -0.17424 -0.65442 D10 1.10871 0.00079 0.00000 0.01174 0.01259 1.12131 D11 -1.04049 0.00004 0.00000 -0.02915 -0.03021 -1.07070 D12 -3.06070 -0.00067 0.00000 -0.00687 -0.00667 -3.06738 Item Value Threshold Converged? Maximum Force 0.005879 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.179805 0.001800 NO RMS Displacement 0.065970 0.001200 NO Predicted change in Energy=-1.706542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036595 0.023887 0.041559 2 1 0 -0.503407 0.118039 1.026419 3 1 0 -0.277220 -0.950832 -0.385678 4 1 0 -0.496026 0.787830 -0.594962 5 6 0 1.471771 0.252130 0.114342 6 1 0 1.721217 0.933522 0.940625 7 1 0 1.988790 -0.686699 0.327888 8 8 0 2.028166 0.692832 -1.123081 9 1 0 1.641305 1.563290 -1.314111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093950 0.000000 3 H 1.091104 1.785403 0.000000 4 H 1.095375 1.754295 1.764829 0.000000 5 C 1.527272 2.179723 2.180849 2.159239 0.000000 6 H 2.173858 2.370932 3.050183 2.701003 1.099664 7 H 2.165433 2.710460 2.390343 3.033183 1.092845 8 O 2.463151 3.370400 2.925781 2.580597 1.426537 9 H 2.650085 3.488067 3.295987 2.384679 1.946371 6 7 8 9 6 H 0.000000 7 H 1.752757 0.000000 8 O 2.100245 2.002490 0.000000 9 H 2.342397 2.807019 0.971520 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 -1.220472 -0.235229 0.023702 2 1 0 -2.027590 0.277919 -0.507303 3 1 0 -1.523612 -0.425313 1.054470 4 1 0 -1.091457 -1.205221 -0.468556 5 6 0 0.084342 0.555542 -0.044853 6 1 0 0.127449 1.152996 -0.967052 7 1 0 0.141368 1.267990 0.781873 8 8 0 1.240978 -0.264909 0.110273 9 1 0 1.262799 -0.870976 -0.648712 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3534479 9.1062973 8.0617463 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 81.3969366348 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) = -154.071377648 A.U. after 10 cycles Convg = 0.9785D-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 = 0.1623814552D-01 E2= -0.5378933693D-01 alpha-beta T2 = 0.1020584910D+00 E2= -0.3352280268D+00 beta-beta T2 = 0.1623814552D-01 E2= -0.5378933693D-01 ANorm= 0.1065145428D+01 E2 = -0.4428067007D+00 EUMP2 = -0.15451418434910D+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=5.31D-03 Max=2.42D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.48D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.59D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-06 Max=2.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.99D-07 Max=3.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.73D-07 Max=1.53D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.00D-08 Max=3.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=5.53D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.92D-10 Max=2.52D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.47D-11 Max=3.11D-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 -0.000873149 0.005042673 -0.001306484 2 1 0.000799180 -0.003946763 0.000715922 3 1 -0.000126343 0.000078429 -0.000518751 4 1 0.000128757 0.000311911 0.000307981 5 6 0.000850970 -0.004616018 0.003019287 6 1 -0.000444207 0.003171411 -0.002634340 7 1 -0.000237138 0.000050885 0.000536829 8 8 -0.000067824 -0.000198069 0.000041176 9 1 -0.000030246 0.000105541 -0.000161621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042673 RMS 0.001864874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003088155 RMS 0.000868776 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 10 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-1.71D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.2633D+00 1.2192D+00 Trust test= 9.64D-01 RLast= 4.06D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.01442 0.05414 0.05991 0.06266 Eigenvalues --- 0.11803 0.14152 0.14967 0.16489 0.17336 Eigenvalues --- 0.18302 0.23844 0.31715 0.33650 0.34397 Eigenvalues --- 0.34782 0.35164 0.35525 0.39847 0.53418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.75234563D-06 EMin= 4.23559361D-03 Quartic linear search produced a step of 0.11462. Iteration 1 RMS(Cart)= 0.00916838 RMS(Int)= 0.00010143 Iteration 2 RMS(Cart)= 0.00006382 RMS(Int)= 0.00007762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007762 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001284 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001401 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00004 0.00002 -0.00009 -0.00006 2.06720 R2 2.06189 0.00016 -0.00001 -0.00009 -0.00010 2.06179 R3 2.06996 -0.00002 0.00006 0.00072 0.00078 2.07074 R4 2.88613 -0.00011 -0.00095 0.00020 -0.00075 2.88537 R5 2.07806 -0.00012 0.00001 -0.00008 -0.00006 2.07800 R6 2.06518 -0.00005 0.00002 0.00028 0.00031 2.06548 R7 2.69576 0.00004 0.00007 -0.00198 -0.00191 2.69385 R8 1.83591 0.00014 -0.00002 0.00031 0.00030 1.83620 A1 1.91272 -0.00083 0.00640 0.00251 0.00882 1.92154 A2 1.85891 0.00124 -0.00643 -0.00075 -0.00737 1.85155 A3 1.94515 -0.00034 -0.00028 -0.00236 -0.00279 1.94236 A4 1.87863 0.00004 0.00049 -0.00001 0.00051 1.87914 A5 1.94977 -0.00027 0.00260 0.00223 0.00480 1.95457 A6 1.91527 0.00025 -0.00280 -0.00169 -0.00457 1.91070 A7 1.93097 0.00022 -0.00170 0.00059 -0.00132 1.92966 A8 1.92641 0.00033 -0.00324 0.00008 -0.00324 1.92317 A9 1.97146 -0.00057 0.00267 -0.00090 0.00174 1.97320 A10 1.85268 0.00093 -0.00524 -0.00060 -0.00601 1.84667 A11 1.95183 -0.00097 0.00694 -0.00140 0.00551 1.95735 A12 1.82386 0.00017 0.00042 0.00234 0.00281 1.82667 A13 1.86716 0.00023 -0.00014 0.00159 0.00145 1.86861 D1 -0.50599 -0.00309 0.00000 0.00000 0.00000 -0.50600 D2 1.53937 -0.00160 -0.00990 -0.00033 -0.01015 1.52922 D3 -2.70919 -0.00153 -0.00978 0.00209 -0.00767 -2.71687 D4 -2.65224 -0.00156 -0.00974 -0.00315 -0.01295 -2.66519 D5 -0.60688 -0.00008 -0.01963 -0.00348 -0.02309 -0.62998 D6 1.42774 0.00000 -0.01951 -0.00106 -0.02062 1.40712 D7 1.54878 -0.00161 -0.01020 -0.00344 -0.01361 1.53517 D8 -2.68904 -0.00012 -0.02009 -0.00377 -0.02375 -2.71280 D9 -0.65442 -0.00005 -0.01997 -0.00135 -0.02128 -0.67570 D10 1.12131 -0.00041 0.00144 -0.01000 -0.00844 1.11286 D11 -1.07070 0.00053 -0.00346 -0.00895 -0.01254 -1.08324 D12 -3.06738 -0.00021 -0.00076 -0.00889 -0.00963 -3.07701 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.026411 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-2.267013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035151 0.021226 0.041220 2 1 0 -0.499618 0.112056 1.027463 3 1 0 -0.277694 -0.946861 -0.399654 4 1 0 -0.494692 0.795551 -0.583277 5 6 0 1.472012 0.254494 0.114631 6 1 0 1.717612 0.934909 0.942826 7 1 0 1.988467 -0.682941 0.336335 8 8 0 2.030414 0.690211 -1.122486 9 1 0 1.636649 1.555355 -1.324057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093917 0.000000 3 H 1.091050 1.790871 0.000000 4 H 1.095789 1.749763 1.765448 0.000000 5 C 1.526873 2.177355 2.183853 2.155862 0.000000 6 H 2.172530 2.366508 3.053614 2.691226 1.099633 7 H 2.162862 2.701896 2.397252 3.032771 1.093006 8 O 2.463394 3.370104 2.920591 2.584183 1.425524 9 H 2.648103 3.489469 3.283339 2.380897 1.946578 6 7 8 9 6 H 0.000000 7 H 1.748894 0.000000 8 O 2.103149 2.003862 0.000000 9 H 2.351652 2.809029 0.971676 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 -1.220359 -0.235007 0.025250 2 1 0 -2.027617 0.284874 -0.498882 3 1 0 -1.516049 -0.445671 1.054122 4 1 0 -1.094161 -1.195060 -0.487706 5 6 0 0.084583 0.554699 -0.044262 6 1 0 0.122447 1.157979 -0.962854 7 1 0 0.138617 1.267552 0.782529 8 8 0 1.241437 -0.264017 0.109070 9 1 0 1.259924 -0.875693 -0.645693 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3743196 9.1091853 8.0639163 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 81.4126002642 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) = -154.071381919 A.U. after 9 cycles Convg = 0.4971D-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 = 0.1624107240D-01 E2= -0.5379811072D-01 alpha-beta T2 = 0.1020534613D+00 E2= -0.3352277781D+00 beta-beta T2 = 0.1624107240D-01 E2= -0.5379811072D-01 ANorm= 0.1065145814D+01 E2 = -0.4428239995D+00 EUMP2 = -0.15451420591836D+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=5.31D-03 Max=2.41D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.44D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.45D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-06 Max=2.32D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.00D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.73D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.96D-08 Max=3.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=5.51D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.19D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.81D-10 Max=2.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.40D-11 Max=2.96D-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 -0.001044495 0.007181836 -0.001658844 2 1 0.000703273 -0.004889451 0.000765931 3 1 0.000016986 0.000006834 -0.000010350 4 1 0.000010020 -0.000016745 -0.000028592 5 6 0.000715951 -0.006183797 0.004000228 6 1 -0.000451137 0.003885363 -0.003051219 7 1 0.000025856 -0.000006148 -0.000013872 8 8 0.000030113 0.000025882 -0.000000140 9 1 -0.000006566 -0.000003774 -0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181836 RMS 0.002432625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003868780 RMS 0.001063648 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 10 out of 19 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 1 2 3 DE= -2.16D-05 DEPred=-2.27D-05 R= 9.51D-01 SS= 1.41D+00 RLast= 5.56D-02 DXNew= 2.2633D+00 1.6683D-01 Trust test= 9.51D-01 RLast= 5.56D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00421 0.01525 0.05413 0.06009 0.06251 Eigenvalues --- 0.11813 0.14158 0.14918 0.16496 0.17367 Eigenvalues --- 0.18332 0.23852 0.31713 0.33651 0.34398 Eigenvalues --- 0.34781 0.35162 0.35521 0.39826 0.53420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.20899901D-06. DIIS coeffs: 0.96919 0.03081 Iteration 1 RMS(Cart)= 0.00032335 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06720 -0.00001 0.00000 -0.00005 -0.00005 2.06715 R2 2.06179 -0.00001 0.00000 -0.00001 -0.00001 2.06178 R3 2.07074 0.00000 -0.00002 0.00002 -0.00001 2.07073 R4 2.88537 0.00001 0.00002 -0.00003 -0.00001 2.88536 R5 2.07800 0.00001 0.00000 0.00002 0.00002 2.07803 R6 2.06548 0.00001 -0.00001 0.00003 0.00002 2.06550 R7 2.69385 0.00002 0.00006 0.00004 0.00009 2.69394 R8 1.83620 0.00000 -0.00001 0.00001 0.00000 1.83621 A1 1.92154 -0.00126 -0.00027 0.00019 -0.00008 1.92146 A2 1.85155 0.00140 0.00023 0.00005 0.00028 1.85182 A3 1.94236 0.00001 0.00009 0.00030 0.00039 1.94275 A4 1.87914 0.00002 -0.00002 -0.00023 -0.00025 1.87890 A5 1.95457 -0.00073 -0.00015 -0.00015 -0.00030 1.95427 A6 1.91070 0.00070 0.00014 -0.00018 -0.00004 1.91067 A7 1.92966 0.00030 0.00004 -0.00008 -0.00004 1.92962 A8 1.92317 0.00067 0.00010 0.00015 0.00025 1.92343 A9 1.97320 -0.00057 -0.00005 0.00011 0.00005 1.97325 A10 1.84667 0.00121 0.00019 -0.00001 0.00017 1.84685 A11 1.95735 -0.00136 -0.00017 -0.00014 -0.00030 1.95704 A12 1.82667 -0.00011 -0.00009 -0.00003 -0.00012 1.82655 A13 1.86861 0.00000 -0.00004 -0.00002 -0.00006 1.86855 D1 -0.50600 -0.00387 0.00000 0.00000 0.00000 -0.50599 D2 1.52922 -0.00181 0.00031 0.00003 0.00034 1.52957 D3 -2.71687 -0.00185 0.00024 0.00016 0.00040 -2.71647 D4 -2.66519 -0.00169 0.00040 -0.00037 0.00003 -2.66516 D5 -0.62998 0.00037 0.00071 -0.00034 0.00037 -0.62960 D6 1.40712 0.00032 0.00064 -0.00021 0.00043 1.40755 D7 1.53517 -0.00171 0.00042 0.00013 0.00055 1.53572 D8 -2.71280 0.00035 0.00073 0.00016 0.00089 -2.71190 D9 -0.67570 0.00030 0.00066 0.00029 0.00095 -0.67475 D10 1.11286 -0.00054 0.00026 -0.00131 -0.00104 1.11182 D11 -1.08324 0.00062 0.00039 -0.00118 -0.00079 -1.08403 D12 -3.07701 -0.00010 0.00030 -0.00108 -0.00078 -3.07779 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-4.897596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.091 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(5,7) 1.093 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4255 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0961 -DE/DX = -0.0013 ! ! A2 A(2,1,4) 106.0858 -DE/DX = 0.0014 ! ! A3 A(2,1,5) 111.2893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6669 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9883 -DE/DX = -0.0007 ! ! A6 A(4,1,5) 109.4753 -DE/DX = 0.0007 ! ! A7 A(1,5,6) 110.5612 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.1898 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 113.0561 -DE/DX = -0.0006 ! ! A10 A(6,5,7) 105.8066 -DE/DX = 0.0012 ! ! A11 A(6,5,8) 112.1478 -DE/DX = -0.0014 ! ! A12 A(7,5,8) 104.6604 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0635 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -28.9914 -DE/DX = -0.0039 ! ! D2 D(2,1,5,7) 87.6179 -DE/DX = -0.0018 ! ! D3 D(2,1,5,8) -155.665 -DE/DX = -0.0019 ! ! D4 D(3,1,5,6) -152.7043 -DE/DX = -0.0017 ! ! D5 D(3,1,5,7) -36.0949 -DE/DX = 0.0004 ! ! D6 D(3,1,5,8) 80.6221 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) 87.9587 -DE/DX = -0.0017 ! ! D8 D(4,1,5,7) -155.4319 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -38.7148 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 63.7622 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -62.0653 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -176.2997 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01332664 RMS(Int)= 0.02350261 Iteration 2 RMS(Cart)= 0.00054508 RMS(Int)= 0.02349915 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.02349915 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02349915 Iteration 1 RMS(Cart)= 0.00803624 RMS(Int)= 0.01403650 Iteration 2 RMS(Cart)= 0.00482879 RMS(Int)= 0.01562909 Iteration 3 RMS(Cart)= 0.00289101 RMS(Int)= 0.01782337 Iteration 4 RMS(Cart)= 0.00172686 RMS(Int)= 0.01942986 Iteration 5 RMS(Cart)= 0.00103002 RMS(Int)= 0.02046676 Iteration 6 RMS(Cart)= 0.00061384 RMS(Int)= 0.02110810 Iteration 7 RMS(Cart)= 0.00036563 RMS(Int)= 0.02149759 Iteration 8 RMS(Cart)= 0.00021771 RMS(Int)= 0.02173199 Iteration 9 RMS(Cart)= 0.00012961 RMS(Int)= 0.02187240 Iteration 10 RMS(Cart)= 0.00007716 RMS(Int)= 0.02195627 Iteration 11 RMS(Cart)= 0.00004593 RMS(Int)= 0.02200630 Iteration 12 RMS(Cart)= 0.00002734 RMS(Int)= 0.02203611 Iteration 13 RMS(Cart)= 0.00001627 RMS(Int)= 0.02205387 Iteration 14 RMS(Cart)= 0.00000968 RMS(Int)= 0.02206444 Iteration 15 RMS(Cart)= 0.00000576 RMS(Int)= 0.02207074 Iteration 16 RMS(Cart)= 0.00000343 RMS(Int)= 0.02207448 Iteration 17 RMS(Cart)= 0.00000204 RMS(Int)= 0.02207671 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.02207804 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.02207883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038729 0.047636 0.037582 2 1 0 -0.503193 0.056400 1.028240 3 1 0 -0.266268 -0.922457 -0.406881 4 1 0 -0.500257 0.817567 -0.590865 5 6 0 1.472892 0.241424 0.132218 6 1 0 1.735337 0.976622 0.907057 7 1 0 1.991080 -0.696766 0.346631 8 8 0 2.021944 0.674841 -1.109943 9 1 0 1.625194 1.538733 -1.311040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094169 0.000000 3 H 1.091055 1.753244 0.000000 4 H 1.095787 1.789101 1.765300 0.000000 5 C 1.526928 2.177614 2.161001 2.179015 0.000000 6 H 2.183188 2.423326 3.056036 2.695728 1.099895 7 H 2.183980 2.693185 2.390467 3.062493 1.093020 8 O 2.440609 3.366098 2.877772 2.579013 1.425578 9 H 2.609750 3.492789 3.233046 2.357175 1.946587 6 7 8 9 6 H 0.000000 7 H 1.783174 0.000000 8 O 2.059492 2.000967 0.000000 9 H 2.290864 2.806992 0.971679 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 -1.210791 -0.238029 0.016474 2 1 0 -2.041979 0.308632 -0.439043 3 1 0 -1.487684 -0.420599 1.055897 4 1 0 -1.099526 -1.211718 -0.473727 5 6 0 0.084763 0.567415 -0.049166 6 1 0 0.176360 1.102600 -1.005700 7 1 0 0.156613 1.290372 0.767450 8 8 0 1.227640 -0.268765 0.114869 9 1 0 1.231261 -0.895484 -0.627675 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8676305 9.2574792 8.1479564 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 81.5727004623 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) = -154.071682671 A.U. after 10 cycles Convg = 0.8891D-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 = 0.1621532962D-01 E2= -0.5376251683D-01 alpha-beta T2 = 0.1019307885D+00 E2= -0.3350726118D+00 beta-beta T2 = 0.1621532962D-01 E2= -0.5376251683D-01 ANorm= 0.1065064058D+01 E2 = -0.4425976455D+00 EUMP2 = -0.15451428031690D+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=5.28D-03 Max=2.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.76D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=3.00D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.10D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.62D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.70D-07 Max=4.03D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.83D-08 Max=3.82D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=5.25D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.09D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.80D-10 Max=2.44D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.20D-11 Max=2.99D-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 0.001055480 -0.007459812 0.003495934 2 1 -0.000596835 0.002164791 -0.000116246 3 1 -0.000364250 0.000177509 -0.003745799 4 1 0.001106313 0.001105800 0.003834681 5 6 -0.000749670 0.008559730 -0.003179703 6 1 -0.001865170 -0.003199179 0.002863028 7 1 -0.001926822 0.001156215 0.003051980 8 8 0.003084043 -0.002047480 -0.006501871 9 1 0.000256910 -0.000457573 0.000297996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008559730 RMS 0.003231473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005930812 RMS 0.002103731 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 11 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00421 0.01510 0.05423 0.05878 0.06322 Eigenvalues --- 0.11820 0.14107 0.15015 0.16411 0.17442 Eigenvalues --- 0.18361 0.23898 0.31693 0.33648 0.34402 Eigenvalues --- 0.34789 0.35166 0.35525 0.39896 0.53417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64045102D-03 EMin= 4.21037520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05997392 RMS(Int)= 0.00253433 Iteration 2 RMS(Cart)= 0.00264105 RMS(Int)= 0.00049738 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00049736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049736 Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00005894 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00006564 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.00007489 Iteration 4 RMS(Cart)= 0.00000734 RMS(Int)= 0.00008169 Iteration 5 RMS(Cart)= 0.00000440 RMS(Int)= 0.00008611 Iteration 6 RMS(Cart)= 0.00000264 RMS(Int)= 0.00008886 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00009054 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00009156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06768 0.00017 0.00000 -0.00004 -0.00004 2.06764 R2 2.06179 0.00144 0.00000 0.00039 0.00039 2.06219 R3 2.07074 -0.00189 0.00000 -0.00005 -0.00005 2.07069 R4 2.88548 -0.00089 0.00000 -0.00783 -0.00783 2.87765 R5 2.07850 -0.00057 0.00000 -0.00018 -0.00018 2.07832 R6 2.06551 -0.00131 0.00000 -0.00024 -0.00024 2.06527 R7 2.69395 0.00593 0.00000 0.00200 0.00200 2.69595 R8 1.83621 -0.00057 0.00000 0.00001 0.00001 1.83621 A1 1.86233 0.00135 0.00000 0.05208 0.05154 1.91387 A2 1.91223 -0.00119 0.00000 -0.04807 -0.04911 1.86312 A3 1.94239 0.00061 0.00000 -0.00001 -0.00083 1.94156 A4 1.87891 0.00045 0.00000 0.00454 0.00472 1.88363 A5 1.92256 0.00109 0.00000 0.01924 0.01903 1.94159 A6 1.94264 -0.00217 0.00000 -0.02465 -0.02509 1.91755 A7 1.94412 -0.00260 0.00000 -0.01436 -0.01578 1.92834 A8 1.95256 -0.00231 0.00000 -0.02584 -0.02638 1.92618 A9 1.94536 0.00286 0.00000 0.02242 0.02222 1.96758 A10 1.89909 -0.00042 0.00000 -0.03949 -0.04069 1.85840 A11 1.89516 0.00325 0.00000 0.05503 0.05491 1.95007 A12 1.82275 -0.00053 0.00000 0.00452 0.00489 1.82764 A13 1.86855 -0.00025 0.00000 -0.00131 -0.00131 1.86724 D1 -0.68052 0.00356 0.00000 0.00000 -0.00001 -0.68053 D2 1.44934 -0.00049 0.00000 -0.07977 -0.07923 1.37011 D3 -2.80023 -0.00079 0.00000 -0.07618 -0.07607 -2.87630 D4 -2.74245 0.00080 0.00000 -0.07694 -0.07736 -2.81981 D5 -0.61260 -0.00325 0.00000 -0.15672 -0.15657 -0.76917 D6 1.42102 -0.00355 0.00000 -0.15313 -0.15342 1.26760 D7 1.45799 0.00092 0.00000 -0.07942 -0.07932 1.37868 D8 -2.69534 -0.00313 0.00000 -0.15919 -0.15853 -2.85387 D9 -0.66172 -0.00343 0.00000 -0.15560 -0.15537 -0.81710 D10 1.08992 0.00088 0.00000 0.00928 0.00999 1.09990 D11 -1.05801 0.00003 0.00000 -0.02522 -0.02608 -1.08410 D12 -3.08198 -0.00068 0.00000 -0.00695 -0.00680 -3.08877 Item Value Threshold Converged? Maximum Force 0.005931 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.171982 0.001800 NO RMS Displacement 0.059928 0.001200 NO Predicted change in Energy=-1.494788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033929 0.031723 0.041956 2 1 0 -0.487526 0.005727 1.037312 3 1 0 -0.261858 -0.893667 -0.489601 4 1 0 -0.508497 0.857506 -0.499856 5 6 0 1.468691 0.263880 0.126275 6 1 0 1.702120 0.989891 0.918728 7 1 0 1.982244 -0.662970 0.393905 8 8 0 2.038599 0.645802 -1.124578 9 1 0 1.638156 1.496108 -1.371140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094148 0.000000 3 H 1.091262 1.786421 0.000000 4 H 1.095761 1.757513 1.768487 0.000000 5 C 1.522785 2.173342 2.171179 2.157245 0.000000 6 H 2.168105 2.403579 3.064048 2.629968 1.099801 7 H 2.161347 2.638351 2.422767 3.051959 1.092892 8 O 2.456271 3.385967 2.839941 2.631121 1.426637 9 H 2.633843 3.541243 3.177764 2.403137 1.946627 6 7 8 9 6 H 0.000000 7 H 1.756661 0.000000 8 O 2.099218 2.005455 0.000000 9 H 2.346027 2.809875 0.971683 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 -1.215165 -0.238339 0.024535 2 1 0 -2.058903 0.345221 -0.355891 3 1 0 -1.424725 -0.564628 1.044570 4 1 0 -1.138816 -1.131148 -0.606143 5 6 0 0.081654 0.556832 -0.045001 6 1 0 0.121364 1.148155 -0.971458 7 1 0 0.134784 1.270637 0.780876 8 8 0 1.239541 -0.262261 0.108875 9 1 0 1.251036 -0.881112 -0.640163 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3004111 9.1594381 8.0976033 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 81.4906212585 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) = -154.072819539 A.U. after 10 cycles Convg = 0.9853D-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 = 0.1625828884D-01 E2= -0.5383450607D-01 alpha-beta T2 = 0.1020332559D+00 E2= -0.3352353971D+00 beta-beta T2 = 0.1625828884D-01 E2= -0.5383450607D-01 ANorm= 0.1065152493D+01 E2 = -0.4429044093D+00 EUMP2 = -0.15451572394837D+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=5.32D-03 Max=2.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.56D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.73D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.33D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.01D-07 Max=3.61D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.94D-08 Max=3.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=4.93D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-09 Max=1.05D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.74D-10 Max=2.12D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.38D-11 Max=3.13D-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 -0.000834250 0.004263281 -0.000928074 2 1 0.000675332 -0.003274826 0.000194276 3 1 -0.000186129 0.000091008 -0.000382816 4 1 -0.000057230 0.000105057 0.000320164 5 6 0.000862915 -0.003540829 0.002740945 6 1 -0.000239553 0.002400519 -0.002263629 7 1 -0.000132447 0.000124648 0.000400832 8 8 -0.000117512 -0.000225626 0.000017418 9 1 0.000028874 0.000056768 -0.000099116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263281 RMS 0.001530781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002528334 RMS 0.000711606 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 11 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-1.49D-03 R= 9.66D-01 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.2633D+00 1.1013D+00 Trust test= 9.66D-01 RLast= 3.67D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.01610 0.05442 0.06003 0.06268 Eigenvalues --- 0.11750 0.14142 0.14935 0.16488 0.17431 Eigenvalues --- 0.18334 0.23902 0.31700 0.33648 0.34389 Eigenvalues --- 0.34776 0.35155 0.35513 0.39778 0.53421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.53396334D-06 EMin= 4.21803411D-03 Quartic linear search produced a step of 0.08701. Iteration 1 RMS(Cart)= 0.00609873 RMS(Int)= 0.00005496 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004758 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000908 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 -0.00003 0.00000 -0.00007 -0.00007 2.06757 R2 2.06219 0.00015 0.00003 0.00011 0.00014 2.06233 R3 2.07069 -0.00005 0.00000 0.00040 0.00040 2.07109 R4 2.87765 0.00026 -0.00068 0.00127 0.00059 2.87823 R5 2.07832 -0.00010 -0.00002 -0.00012 -0.00013 2.07819 R6 2.06527 -0.00007 -0.00002 0.00018 0.00016 2.06542 R7 2.69595 -0.00001 0.00017 -0.00162 -0.00145 2.69450 R8 1.83621 0.00006 0.00000 0.00009 0.00009 1.83630 A1 1.91387 -0.00074 0.00448 0.00127 0.00571 1.91958 A2 1.86312 0.00090 -0.00427 -0.00111 -0.00549 1.85762 A3 1.94156 -0.00033 -0.00007 -0.00266 -0.00281 1.93875 A4 1.88363 -0.00011 0.00041 -0.00042 0.00000 1.88363 A5 1.94159 -0.00016 0.00166 0.00210 0.00373 1.94532 A6 1.91755 0.00049 -0.00218 0.00076 -0.00147 1.91608 A7 1.92834 0.00029 -0.00137 0.00101 -0.00050 1.92784 A8 1.92618 0.00033 -0.00230 0.00028 -0.00207 1.92411 A9 1.96758 -0.00052 0.00193 -0.00097 0.00095 1.96852 A10 1.85840 0.00069 -0.00354 -0.00123 -0.00489 1.85351 A11 1.95007 -0.00079 0.00478 -0.00036 0.00441 1.95449 A12 1.82764 0.00008 0.00043 0.00126 0.00172 1.82936 A13 1.86724 0.00018 -0.00011 0.00157 0.00146 1.86870 D1 -0.68053 -0.00253 0.00000 0.00000 0.00000 -0.68053 D2 1.37011 -0.00130 -0.00689 -0.00073 -0.00757 1.36254 D3 -2.87630 -0.00131 -0.00662 0.00042 -0.00619 -2.88249 D4 -2.81981 -0.00122 -0.00673 -0.00124 -0.00800 -2.82782 D5 -0.76917 0.00000 -0.01362 -0.00196 -0.01558 -0.78475 D6 1.26760 0.00000 -0.01335 -0.00082 -0.01419 1.25340 D7 1.37868 -0.00131 -0.00690 -0.00253 -0.00942 1.36926 D8 -2.85387 -0.00008 -0.01379 -0.00326 -0.01699 -2.87086 D9 -0.81710 -0.00009 -0.01352 -0.00211 -0.01561 -0.83270 D10 1.09990 -0.00027 0.00087 -0.00248 -0.00155 1.09835 D11 -1.08410 0.00038 -0.00227 -0.00279 -0.00514 -1.08924 D12 -3.08877 -0.00010 -0.00059 -0.00188 -0.00245 -3.09123 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.017004 0.001800 NO RMS Displacement 0.006098 0.001200 NO Predicted change in Energy=-1.230096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033468 0.029870 0.041171 2 1 0 -0.484309 0.001357 1.037670 3 1 0 -0.263200 -0.890395 -0.498600 4 1 0 -0.509997 0.861007 -0.491078 5 6 0 1.468843 0.265818 0.126076 6 1 0 1.699768 0.990979 0.919941 7 1 0 1.982121 -0.659540 0.399668 8 8 0 2.040115 0.643545 -1.124554 9 1 0 1.638127 1.491359 -1.377294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094111 0.000000 3 H 1.091337 1.790038 0.000000 4 H 1.095973 1.754060 1.768722 0.000000 5 C 1.523095 2.171576 2.174171 2.156603 0.000000 6 H 2.167966 2.400708 3.066768 2.625058 1.099730 7 H 2.160186 2.631940 2.429330 3.052236 1.092975 8 O 2.456676 3.385311 2.837261 2.636599 1.425870 9 H 2.634810 3.543570 3.171735 2.407730 1.946979 6 7 8 9 6 H 0.000000 7 H 1.753460 0.000000 8 O 2.101549 2.006153 0.000000 9 H 2.351907 2.811101 0.971730 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 -1.215348 -0.238355 0.025442 2 1 0 -2.058081 0.350542 -0.348834 3 1 0 -1.420631 -0.579199 1.041660 4 1 0 -1.144220 -1.122104 -0.618830 5 6 0 0.082178 0.556238 -0.044327 6 1 0 0.118399 1.152793 -0.967483 7 1 0 0.133569 1.269770 0.782005 8 8 0 1.239821 -0.262132 0.108113 9 1 0 1.251417 -0.882044 -0.640107 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3066376 9.1577973 8.0957137 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 81.4901565508 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) = -154.072833632 A.U. after 9 cycles Convg = 0.4041D-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 = 0.1625908970D-01 E2= -0.5383644868D-01 alpha-beta T2 = 0.1020306839D+00 E2= -0.3352290531D+00 beta-beta T2 = 0.1625908970D-01 E2= -0.5383644868D-01 ANorm= 0.1065152038D+01 E2 = -0.4429019505D+00 EUMP2 = -0.15451573558251D+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=5.32D-03 Max=2.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.53D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.67D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.35D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.85D-06 Max=2.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.00D-07 Max=3.68D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.93D-08 Max=3.95D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=4.90D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.11D-09 Max=1.06D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.68D-10 Max=2.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.33D-11 Max=3.00D-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 -0.000819067 0.005648930 -0.000823250 2 1 0.000575434 -0.003918454 0.000182493 3 1 0.000017018 0.000035772 0.000018648 4 1 0.000019013 -0.000025929 -0.000012863 5 6 0.000453976 -0.004690351 0.003230999 6 1 -0.000296767 0.002947570 -0.002595315 7 1 -0.000008502 -0.000005662 -0.000008953 8 8 0.000077257 -0.000008237 -0.000015331 9 1 -0.000018361 0.000016361 0.000023571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648930 RMS 0.001896832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003059353 RMS 0.000842034 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 11 out of 19 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 1 2 3 DE= -1.16D-05 DEPred=-1.23D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 3.75D-02 DXNew= 2.2633D+00 1.1236D-01 Trust test= 9.46D-01 RLast= 3.75D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00423 0.01658 0.05441 0.06015 0.06274 Eigenvalues --- 0.11751 0.14200 0.14914 0.16480 0.17508 Eigenvalues --- 0.18315 0.24140 0.31702 0.33651 0.34381 Eigenvalues --- 0.34792 0.35142 0.35573 0.39759 0.53418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.91259041D-07. DIIS coeffs: 0.95801 0.04199 Iteration 1 RMS(Cart)= 0.00039791 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06757 0.00003 0.00000 0.00009 0.00009 2.06766 R2 2.06233 -0.00004 -0.00001 -0.00011 -0.00011 2.06221 R3 2.07109 -0.00002 -0.00002 -0.00006 -0.00008 2.07101 R4 2.87823 -0.00003 -0.00002 -0.00009 -0.00012 2.87811 R5 2.07819 0.00001 0.00001 0.00000 0.00001 2.07820 R6 2.06542 0.00000 -0.00001 0.00000 -0.00001 2.06541 R7 2.69450 0.00002 0.00006 0.00003 0.00010 2.69460 R8 1.83630 0.00002 0.00000 0.00004 0.00004 1.83634 A1 1.91958 -0.00102 -0.00024 0.00012 -0.00012 1.91946 A2 1.85762 0.00110 0.00023 0.00002 0.00025 1.85787 A3 1.93875 0.00001 0.00012 0.00020 0.00031 1.93906 A4 1.88363 0.00001 0.00000 -0.00012 -0.00012 1.88352 A5 1.94532 -0.00058 -0.00016 -0.00007 -0.00023 1.94510 A6 1.91608 0.00055 0.00006 -0.00016 -0.00010 1.91598 A7 1.92784 0.00025 0.00002 0.00007 0.00009 1.92793 A8 1.92411 0.00048 0.00009 -0.00020 -0.00012 1.92399 A9 1.96852 -0.00039 -0.00004 0.00033 0.00029 1.96882 A10 1.85351 0.00096 0.00021 -0.00009 0.00012 1.85363 A11 1.95449 -0.00112 -0.00019 -0.00020 -0.00039 1.95410 A12 1.82936 -0.00009 -0.00007 0.00007 -0.00001 1.82935 A13 1.86870 -0.00005 -0.00006 -0.00026 -0.00032 1.86837 D1 -0.68053 -0.00306 0.00000 0.00000 0.00000 -0.68053 D2 1.36254 -0.00143 0.00032 -0.00019 0.00013 1.36267 D3 -2.88249 -0.00147 0.00026 -0.00004 0.00022 -2.88227 D4 -2.82782 -0.00134 0.00034 -0.00025 0.00009 -2.82773 D5 -0.78475 0.00029 0.00065 -0.00044 0.00021 -0.78454 D6 1.25340 0.00025 0.00060 -0.00029 0.00031 1.25371 D7 1.36926 -0.00135 0.00040 0.00004 0.00044 1.36970 D8 -2.87086 0.00027 0.00071 -0.00015 0.00056 -2.87029 D9 -0.83270 0.00024 0.00066 0.00001 0.00066 -0.83204 D10 1.09835 -0.00039 0.00006 0.00071 0.00077 1.09913 D11 -1.08924 0.00048 0.00022 0.00052 0.00074 -1.08850 D12 -3.09123 -0.00008 0.00010 0.00069 0.00079 -3.09044 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-5.549340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,4) 1.096 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5231 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(5,7) 1.093 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4259 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9838 -DE/DX = -0.001 ! ! A2 A(2,1,4) 106.434 -DE/DX = 0.0011 ! ! A3 A(2,1,5) 111.082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9241 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.4589 -DE/DX = -0.0006 ! ! A6 A(4,1,5) 109.783 -DE/DX = 0.0005 ! ! A7 A(1,5,6) 110.4572 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.2431 -DE/DX = 0.0005 ! ! A9 A(1,5,8) 112.7881 -DE/DX = -0.0004 ! ! A10 A(6,5,7) 106.1985 -DE/DX = 0.001 ! ! A11 A(6,5,8) 111.9837 -DE/DX = -0.0011 ! ! A12 A(7,5,8) 104.8144 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0685 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) -38.9915 -DE/DX = -0.0031 ! ! D2 D(2,1,5,7) 78.0679 -DE/DX = -0.0014 ! ! D3 D(2,1,5,8) -165.1547 -DE/DX = -0.0015 ! ! D4 D(3,1,5,6) -162.022 -DE/DX = -0.0013 ! ! D5 D(3,1,5,7) -44.9627 -DE/DX = 0.0003 ! ! D6 D(3,1,5,8) 71.8148 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) 78.4527 -DE/DX = -0.0014 ! ! D8 D(4,1,5,7) -164.4879 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -47.7104 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 62.9311 -DE/DX = -0.0004 ! ! D11 D(6,5,8,9) -62.4088 -DE/DX = 0.0005 ! ! D12 D(7,5,8,9) -177.1142 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01360971 RMS(Int)= 0.02351356 Iteration 2 RMS(Cart)= 0.00054398 RMS(Int)= 0.02351009 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.02351009 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02351009 Iteration 1 RMS(Cart)= 0.00822752 RMS(Int)= 0.01405543 Iteration 2 RMS(Cart)= 0.00495213 RMS(Int)= 0.01564932 Iteration 3 RMS(Cart)= 0.00296864 RMS(Int)= 0.01784789 Iteration 4 RMS(Cart)= 0.00177508 RMS(Int)= 0.01945907 Iteration 5 RMS(Cart)= 0.00105974 RMS(Int)= 0.02049990 Iteration 6 RMS(Cart)= 0.00063208 RMS(Int)= 0.02114418 Iteration 7 RMS(Cart)= 0.00037679 RMS(Int)= 0.02153576 Iteration 8 RMS(Cart)= 0.00022453 RMS(Int)= 0.02177160 Iteration 9 RMS(Cart)= 0.00013377 RMS(Int)= 0.02191297 Iteration 10 RMS(Cart)= 0.00007969 RMS(Int)= 0.02199748 Iteration 11 RMS(Cart)= 0.00004747 RMS(Int)= 0.02204793 Iteration 12 RMS(Cart)= 0.00002827 RMS(Int)= 0.02207801 Iteration 13 RMS(Cart)= 0.00001684 RMS(Int)= 0.02209594 Iteration 14 RMS(Cart)= 0.00001003 RMS(Int)= 0.02210663 Iteration 15 RMS(Cart)= 0.00000597 RMS(Int)= 0.02211299 Iteration 16 RMS(Cart)= 0.00000356 RMS(Int)= 0.02211679 Iteration 17 RMS(Cart)= 0.00000212 RMS(Int)= 0.02211904 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.02212039 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.02212119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036966 0.056439 0.040493 2 1 0 -0.489373 -0.055175 1.030787 3 1 0 -0.249129 -0.865485 -0.503525 4 1 0 -0.515770 0.882799 -0.497046 5 6 0 1.469677 0.253728 0.144928 6 1 0 1.720648 1.031080 0.881628 7 1 0 1.984767 -0.672904 0.410682 8 8 0 2.029091 0.628020 -1.112143 9 1 0 1.625055 1.475498 -1.362804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094446 0.000000 3 H 1.091290 1.751694 0.000000 4 H 1.095934 1.792977 1.768512 0.000000 5 C 1.523089 2.172105 2.151144 2.179417 0.000000 6 H 2.178678 2.467061 3.065229 2.631406 1.099996 7 H 2.180913 2.624402 2.421395 3.081698 1.092973 8 O 2.433899 3.376621 2.791284 2.630509 1.425927 9 H 2.597168 3.541616 3.119476 2.384106 1.946823 6 7 8 9 6 H 0.000000 7 H 1.787487 0.000000 8 O 2.057357 2.003338 0.000000 9 H 2.290005 2.808964 0.971749 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 -1.206444 -0.239403 0.016225 2 1 0 -2.067169 0.365112 -0.286305 3 1 0 -1.391176 -0.549174 1.046191 4 1 0 -1.149298 -1.142361 -0.602220 5 6 0 0.082553 0.569112 -0.051525 6 1 0 0.174641 1.094189 -1.013713 7 1 0 0.151487 1.295473 0.762255 8 8 0 1.225267 -0.267276 0.115587 9 1 0 1.222731 -0.903288 -0.619108 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7839218 9.3086376 8.1850423 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 81.6576588264 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) = -154.072751968 A.U. after 10 cycles Convg = 0.8533D-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 = 0.1623364683D-01 E2= -0.5380468122D-01 alpha-beta T2 = 0.1019174145D+00 E2= -0.3350930618D+00 beta-beta T2 = 0.1623364683D-01 E2= -0.5380468122D-01 ANorm= 0.1065074978D+01 E2 = -0.4427024242D+00 EUMP2 = -0.15451545439223D+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=5.29D-03 Max=2.51D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.63D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=3.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=9.16D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=2.76D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.76D-07 Max=4.02D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.85D-08 Max=3.96D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=4.73D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-09 Max=1.09D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-10 Max=2.23D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.30D-11 Max=3.18D-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 0.001172281 -0.008947473 0.003358051 2 1 -0.000968017 0.003244527 0.000128811 3 1 -0.000263352 0.000572036 -0.003703643 4 1 0.001144285 0.000670810 0.003854485 5 6 -0.000861568 0.009724086 -0.004165741 6 1 -0.001671121 -0.003841837 0.003749982 7 1 -0.002000749 0.001291765 0.002916493 8 8 0.003171848 -0.002293760 -0.006438590 9 1 0.000276393 -0.000420154 0.000300151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009724086 RMS 0.003602905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006051963 RMS 0.002216006 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 12 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00423 0.01644 0.05445 0.05882 0.06349 Eigenvalues --- 0.11771 0.14145 0.15012 0.16387 0.17582 Eigenvalues --- 0.18344 0.24188 0.31683 0.33648 0.34385 Eigenvalues --- 0.34799 0.35145 0.35575 0.39831 0.53415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.44367081D-03 EMin= 4.23025856D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05508340 RMS(Int)= 0.00213145 Iteration 2 RMS(Cart)= 0.00224487 RMS(Int)= 0.00044301 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00044300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044300 Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00004920 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00005479 Iteration 3 RMS(Cart)= 0.00001048 RMS(Int)= 0.00006251 Iteration 4 RMS(Cart)= 0.00000628 RMS(Int)= 0.00006819 Iteration 5 RMS(Cart)= 0.00000376 RMS(Int)= 0.00007188 Iteration 6 RMS(Cart)= 0.00000226 RMS(Int)= 0.00007418 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00007558 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00007643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 0.00019 0.00000 0.00078 0.00078 2.06899 R2 2.06224 0.00141 0.00000 0.00003 0.00003 2.06226 R3 2.07102 -0.00188 0.00000 -0.00104 -0.00104 2.06998 R4 2.87822 -0.00075 0.00000 -0.00720 -0.00720 2.87102 R5 2.07869 -0.00058 0.00000 -0.00050 -0.00050 2.07819 R6 2.06542 -0.00133 0.00000 -0.00073 -0.00073 2.06469 R7 2.69461 0.00605 0.00000 0.00339 0.00339 2.69800 R8 1.83634 -0.00056 0.00000 0.00031 0.00031 1.83665 A1 1.85933 0.00165 0.00000 0.04812 0.04766 1.90699 A2 1.91783 -0.00156 0.00000 -0.04310 -0.04394 1.87389 A3 1.93914 0.00096 0.00000 0.00200 0.00133 1.94047 A4 1.88341 0.00050 0.00000 0.00424 0.00438 1.88780 A5 1.91339 0.00102 0.00000 0.01624 0.01607 1.92945 A6 1.94780 -0.00237 0.00000 -0.02379 -0.02415 1.92365 A7 1.94245 -0.00242 0.00000 -0.01220 -0.01352 1.92893 A8 1.95308 -0.00253 0.00000 -0.02680 -0.02730 1.92578 A9 1.94082 0.00299 0.00000 0.02348 0.02329 1.96411 A10 1.90579 -0.00070 0.00000 -0.03691 -0.03801 1.86778 A11 1.89169 0.00345 0.00000 0.05000 0.04984 1.94153 A12 1.82555 -0.00050 0.00000 0.00507 0.00543 1.83099 A13 1.86837 -0.00020 0.00000 -0.00332 -0.00332 1.86505 D1 -0.85505 0.00439 0.00000 0.00000 -0.00001 -0.85506 D2 1.28264 -0.00009 0.00000 -0.07589 -0.07537 1.20727 D3 -2.96602 -0.00040 0.00000 -0.07145 -0.07137 -3.03739 D4 -2.90551 0.00115 0.00000 -0.07046 -0.07083 -2.97633 D5 -0.76781 -0.00333 0.00000 -0.14635 -0.14619 -0.91400 D6 1.26671 -0.00364 0.00000 -0.14191 -0.14219 1.12453 D7 1.29203 0.00137 0.00000 -0.07135 -0.07129 1.22074 D8 -2.85346 -0.00311 0.00000 -0.14724 -0.14666 -3.00011 D9 -0.81893 -0.00342 0.00000 -0.14280 -0.14265 -0.96159 D10 1.07754 0.00107 0.00000 0.01803 0.01865 1.09619 D11 -1.06297 -0.00015 0.00000 -0.01549 -0.01626 -1.07923 D12 -3.09445 -0.00067 0.00000 0.00157 0.00172 -3.09274 Item Value Threshold Converged? Maximum Force 0.006052 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.166214 0.001800 NO RMS Displacement 0.055082 0.001200 NO Predicted change in Energy=-1.362318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033729 0.041201 0.043795 2 1 0 -0.473620 -0.102419 1.036060 3 1 0 -0.247868 -0.831997 -0.574762 4 1 0 -0.524958 0.909220 -0.409090 5 6 0 1.464640 0.274802 0.136176 6 1 0 1.689084 1.044647 0.888755 7 1 0 1.972703 -0.639288 0.452493 8 8 0 2.046525 0.600379 -1.126277 9 1 0 1.645224 1.437456 -1.414148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094861 0.000000 3 H 1.091303 1.782693 0.000000 4 H 1.095385 1.764796 1.770894 0.000000 5 C 1.519280 2.170009 2.159426 2.158310 0.000000 6 H 2.165398 2.452499 3.068462 2.569966 1.099733 7 H 2.157747 2.571630 2.454247 3.062436 1.092587 8 O 2.451369 3.394224 2.760455 2.687428 1.427718 9 H 2.625645 3.586675 3.072261 2.449258 1.946248 6 7 8 9 6 H 0.000000 7 H 1.762499 0.000000 8 O 2.094157 2.008666 0.000000 9 H 2.336576 2.811487 0.971911 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 1.211477 -0.241003 -0.023300 2 1 0 2.078710 0.387766 0.203145 3 1 0 1.335717 -0.682642 -1.013483 4 1 0 1.194629 -1.052122 0.712682 5 6 0 -0.078918 0.557909 0.046215 6 1 0 -0.123398 1.137932 0.979493 7 1 0 -0.127208 1.273786 -0.777759 8 8 0 -1.238283 -0.260555 -0.109892 9 1 0 -1.247539 -0.881716 0.637561 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2774173 9.1934352 8.1233602 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 81.5514684495 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) = -154.073778156 A.U. after 13 cycles Convg = 0.7992D-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 = 0.1627133087D-01 E2= -0.5386494091D-01 alpha-beta T2 = 0.1020191332D+00 E2= -0.3352516870D+00 beta-beta T2 = 0.1627133087D-01 E2= -0.5386494091D-01 ANorm= 0.1065158108D+01 E2 = -0.4429815688D+00 EUMP2 = -0.15451675972446D+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=2.69D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.51D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.48D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.04D-08 Max=4.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=4.78D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-09 Max=1.25D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.93D-10 Max=2.64D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.65D-11 Max=3.47D-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 -0.000964005 0.002191562 -0.000178678 2 1 0.000594672 -0.001517522 -0.000405191 3 1 -0.000274393 -0.000089941 -0.000452575 4 1 -0.000281605 0.000077056 0.000272571 5 6 0.001270400 -0.001692292 0.001758607 6 1 -0.000192470 0.001017168 -0.001143532 7 1 0.000134046 0.000160310 0.000305306 8 8 -0.000464907 -0.000076020 0.000062074 9 1 0.000178262 -0.000070322 -0.000218581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191562 RMS 0.000848300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001253285 RMS 0.000439709 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 12 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-03 DEPred=-1.36D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.2633D+00 1.0196D+00 Trust test= 9.58D-01 RLast= 3.40D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.01736 0.05484 0.05998 0.06282 Eigenvalues --- 0.11709 0.14202 0.14969 0.16462 0.17605 Eigenvalues --- 0.18317 0.24308 0.31855 0.33644 0.34386 Eigenvalues --- 0.34772 0.35143 0.35560 0.39644 0.53404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53677732D-05 EMin= 4.23139100D-03 Quartic linear search produced a step of 0.06405. Iteration 1 RMS(Cart)= 0.00562963 RMS(Int)= 0.00003691 Iteration 2 RMS(Cart)= 0.00002240 RMS(Int)= 0.00002984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002984 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00041 0.00005 -0.00127 -0.00122 2.06777 R2 2.06226 0.00038 0.00000 0.00093 0.00093 2.06319 R3 2.06998 0.00007 -0.00007 0.00069 0.00062 2.07060 R4 2.87102 0.00086 -0.00046 0.00312 0.00266 2.87368 R5 2.07819 -0.00011 -0.00003 -0.00013 -0.00016 2.07803 R6 2.06469 0.00002 -0.00005 0.00032 0.00027 2.06496 R7 2.69800 -0.00001 0.00022 -0.00148 -0.00126 2.69673 R8 1.83665 -0.00007 0.00002 -0.00024 -0.00022 1.83642 A1 1.90699 -0.00033 0.00305 0.00130 0.00432 1.91131 A2 1.87389 0.00033 -0.00281 -0.00216 -0.00504 1.86885 A3 1.94047 -0.00041 0.00009 -0.00372 -0.00368 1.93679 A4 1.88780 -0.00023 0.00028 -0.00075 -0.00047 1.88733 A5 1.92945 0.00009 0.00103 0.00255 0.00356 1.93302 A6 1.92365 0.00055 -0.00155 0.00272 0.00115 1.92480 A7 1.92893 0.00009 -0.00087 -0.00049 -0.00144 1.92749 A8 1.92578 0.00048 -0.00175 0.00220 0.00042 1.92620 A9 1.96411 -0.00065 0.00149 -0.00199 -0.00051 1.96359 A10 1.86778 0.00021 -0.00243 -0.00171 -0.00422 1.86356 A11 1.94153 -0.00010 0.00319 0.00196 0.00514 1.94667 A12 1.83099 0.00002 0.00035 0.00012 0.00050 1.83148 A13 1.86505 0.00052 -0.00021 0.00359 0.00338 1.86843 D1 -0.85506 -0.00125 0.00000 0.00000 0.00000 -0.85506 D2 1.20727 -0.00064 -0.00483 -0.00105 -0.00585 1.20143 D3 -3.03739 -0.00070 -0.00457 -0.00071 -0.00527 -3.04266 D4 -2.97633 -0.00062 -0.00454 -0.00087 -0.00543 -2.98176 D5 -0.91400 -0.00001 -0.00936 -0.00192 -0.01127 -0.92527 D6 1.12453 -0.00007 -0.00911 -0.00157 -0.01070 1.11383 D7 1.22074 -0.00074 -0.00457 -0.00330 -0.00786 1.21288 D8 -3.00011 -0.00013 -0.00939 -0.00435 -0.01370 -3.01381 D9 -0.96159 -0.00019 -0.00914 -0.00400 -0.01313 -0.97472 D10 1.09619 -0.00024 0.00119 -0.00415 -0.00291 1.09328 D11 -1.07923 0.00022 -0.00104 -0.00350 -0.00459 -1.08382 D12 -3.09274 0.00001 0.00011 -0.00249 -0.00237 -3.09511 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.014540 0.001800 NO RMS Displacement 0.005631 0.001200 NO Predicted change in Energy=-1.249279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033796 0.040308 0.042591 2 1 0 -0.470244 -0.105642 1.035326 3 1 0 -0.250301 -0.828457 -0.582220 4 1 0 -0.528290 0.911481 -0.401396 5 6 0 1.465533 0.276244 0.136597 6 1 0 1.686703 1.044860 0.891272 7 1 0 1.974651 -0.636010 0.456982 8 8 0 2.047976 0.598562 -1.125679 9 1 0 1.645768 1.432653 -1.420472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094217 0.000000 3 H 1.091794 1.785298 0.000000 4 H 1.095714 1.761271 1.771258 0.000000 5 C 1.520687 2.168129 2.163596 2.160623 0.000000 6 H 2.165526 2.448842 3.071234 2.568068 1.099646 7 H 2.159395 2.567739 2.463207 3.065331 1.092729 8 O 2.451586 3.392238 2.759313 2.694374 1.427049 9 H 2.626807 3.588148 3.067632 2.456963 1.947879 6 7 8 9 6 H 0.000000 7 H 1.759786 0.000000 8 O 2.097092 2.008572 0.000000 9 H 2.344402 2.812893 0.971793 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 1.211801 -0.241093 -0.024037 2 1 0 2.076479 0.392226 0.196302 3 1 0 1.333622 -0.694461 -1.009750 4 1 0 1.202470 -1.043766 0.721764 5 6 0 -0.080026 0.558177 0.045543 6 1 0 -0.120226 1.142732 0.976081 7 1 0 -0.129268 1.273787 -0.778795 8 8 0 -1.238235 -0.261073 -0.108899 9 1 0 -1.247841 -0.884440 0.636555 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2317734 9.1923569 8.1182540 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 81.5344389662 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) = -154.073818599 A.U. after 9 cycles Convg = 0.4094D-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 = 0.1627009211D-01 E2= -0.5385894493D-01 alpha-beta T2 = 0.1020195448D+00 E2= -0.3352344504D+00 beta-beta T2 = 0.1627009211D-01 E2= -0.5385894493D-01 ANorm= 0.1065157138D+01 E2 = -0.4429523403D+00 EUMP2 = -0.15451677093906D+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=2.70D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.49D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.99D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.44D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.80D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.09D-07 Max=4.48D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.01D-08 Max=4.17D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=4.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.27D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.83D-10 Max=2.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.56D-11 Max=3.31D-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 -0.000477567 0.002934264 -0.000139942 2 1 0.000266174 -0.002117124 -0.000093957 3 1 0.000030420 0.000048235 0.000035766 4 1 0.000107827 -0.000010835 -0.000003956 5 6 0.000182172 -0.002399421 0.001671292 6 1 -0.000135736 0.001531427 -0.001517162 7 1 -0.000035974 0.000002181 -0.000018731 8 8 0.000078406 0.000004854 0.000026449 9 1 -0.000015720 0.000006418 0.000040241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934264 RMS 0.000994341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001640164 RMS 0.000454477 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 12 out of 19 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 1 2 3 DE= -1.12D-05 DEPred=-1.25D-05 R= 8.98D-01 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 2.2633D+00 9.1575D-02 Trust test= 8.98D-01 RLast= 3.05D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00425 0.01689 0.05505 0.06010 0.06314 Eigenvalues --- 0.11698 0.14521 0.15196 0.16494 0.17705 Eigenvalues --- 0.18335 0.25311 0.31861 0.33628 0.34389 Eigenvalues --- 0.34834 0.35145 0.35883 0.39668 0.53400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.21224783D-07. DIIS coeffs: 0.90936 0.09064 Iteration 1 RMS(Cart)= 0.00063137 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06777 0.00009 0.00011 0.00013 0.00024 2.06801 R2 2.06319 -0.00006 -0.00008 -0.00012 -0.00020 2.06299 R3 2.07060 -0.00006 -0.00006 -0.00009 -0.00015 2.07045 R4 2.87368 -0.00005 -0.00024 0.00013 -0.00011 2.87357 R5 2.07803 0.00000 0.00001 -0.00001 0.00000 2.07803 R6 2.06496 -0.00002 -0.00002 -0.00003 -0.00006 2.06490 R7 2.69673 -0.00003 0.00011 -0.00020 -0.00008 2.69665 R8 1.83642 0.00000 0.00002 -0.00001 0.00001 1.83644 A1 1.91131 -0.00058 -0.00039 0.00042 0.00003 1.91134 A2 1.86885 0.00062 0.00046 -0.00011 0.00035 1.86920 A3 1.93679 0.00009 0.00033 0.00028 0.00061 1.93740 A4 1.88733 0.00006 0.00004 0.00007 0.00011 1.88744 A5 1.93302 -0.00032 -0.00032 0.00019 -0.00014 1.93288 A6 1.92480 0.00016 -0.00010 -0.00086 -0.00096 1.92383 A7 1.92749 0.00012 0.00013 -0.00016 -0.00003 1.92746 A8 1.92620 0.00021 -0.00004 -0.00019 -0.00023 1.92598 A9 1.96359 -0.00012 0.00005 0.00039 0.00043 1.96403 A10 1.86356 0.00054 0.00038 -0.00013 0.00025 1.86381 A11 1.94667 -0.00067 -0.00047 -0.00010 -0.00056 1.94611 A12 1.83148 -0.00006 -0.00004 0.00017 0.00012 1.83160 A13 1.86843 -0.00008 -0.00031 -0.00008 -0.00039 1.86804 D1 -0.85506 -0.00164 0.00000 0.00000 0.00000 -0.85506 D2 1.20143 -0.00076 0.00053 -0.00037 0.00016 1.20159 D3 -3.04266 -0.00077 0.00048 -0.00004 0.00044 -3.04222 D4 -2.98176 -0.00075 0.00049 -0.00086 -0.00036 -2.98212 D5 -0.92527 0.00013 0.00102 -0.00123 -0.00020 -0.92548 D6 1.11383 0.00012 0.00097 -0.00090 0.00007 1.11390 D7 1.21288 -0.00072 0.00071 -0.00051 0.00021 1.21309 D8 -3.01381 0.00016 0.00124 -0.00088 0.00037 -3.01345 D9 -0.97472 0.00015 0.00119 -0.00055 0.00064 -0.97407 D10 1.09328 -0.00020 0.00026 0.00128 0.00154 1.09482 D11 -1.08382 0.00025 0.00042 0.00126 0.00168 -1.08214 D12 -3.09511 -0.00004 0.00021 0.00136 0.00158 -3.09353 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-2.425863D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0918 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0957 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5207 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(5,8) 1.427 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.51 -DE/DX = -0.0006 ! ! A2 A(2,1,4) 107.0774 -DE/DX = 0.0006 ! ! A3 A(2,1,5) 110.9697 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 108.1361 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 110.7537 -DE/DX = -0.0003 ! ! A6 A(4,1,5) 110.2827 -DE/DX = 0.0002 ! ! A7 A(1,5,6) 110.4368 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 110.3632 -DE/DX = 0.0002 ! ! A9 A(1,5,8) 112.5057 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 106.7741 -DE/DX = 0.0005 ! ! A11 A(6,5,8) 111.5361 -DE/DX = -0.0007 ! ! A12 A(7,5,8) 104.9362 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0531 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) -48.9915 -DE/DX = -0.0016 ! ! D2 D(2,1,5,7) 68.8366 -DE/DX = -0.0008 ! ! D3 D(2,1,5,8) -174.3316 -DE/DX = -0.0008 ! ! D4 D(3,1,5,6) -170.8423 -DE/DX = -0.0007 ! ! D5 D(3,1,5,7) -53.0142 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 63.8176 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) 69.493 -DE/DX = -0.0007 ! ! D8 D(4,1,5,7) -172.6788 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) -55.8471 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 62.6403 -DE/DX = -0.0002 ! ! D11 D(6,5,8,9) -62.0984 -DE/DX = 0.0003 ! ! D12 D(7,5,8,9) -177.3365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393774 RMS(Int)= 0.02351532 Iteration 2 RMS(Cart)= 0.00053949 RMS(Int)= 0.02351184 Iteration 3 RMS(Cart)= 0.00001297 RMS(Int)= 0.02351184 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02351184 Iteration 1 RMS(Cart)= 0.00843790 RMS(Int)= 0.01405707 Iteration 2 RMS(Cart)= 0.00508218 RMS(Int)= 0.01565080 Iteration 3 RMS(Cart)= 0.00304743 RMS(Int)= 0.01784951 Iteration 4 RMS(Cart)= 0.00182230 RMS(Int)= 0.01946067 Iteration 5 RMS(Cart)= 0.00108786 RMS(Int)= 0.02050132 Iteration 6 RMS(Cart)= 0.00064877 RMS(Int)= 0.02114538 Iteration 7 RMS(Cart)= 0.00038667 RMS(Int)= 0.02153674 Iteration 8 RMS(Cart)= 0.00023037 RMS(Int)= 0.02177240 Iteration 9 RMS(Cart)= 0.00013723 RMS(Int)= 0.02191363 Iteration 10 RMS(Cart)= 0.00008173 RMS(Int)= 0.02199804 Iteration 11 RMS(Cart)= 0.00004867 RMS(Int)= 0.02204841 Iteration 12 RMS(Cart)= 0.00002899 RMS(Int)= 0.02207845 Iteration 13 RMS(Cart)= 0.00001726 RMS(Int)= 0.02209634 Iteration 14 RMS(Cart)= 0.00001028 RMS(Int)= 0.02210701 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.02211336 Iteration 16 RMS(Cart)= 0.00000364 RMS(Int)= 0.02211714 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.02211939 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.02212073 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.02212153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037019 0.066584 0.044891 2 1 0 -0.477162 -0.161998 1.020727 3 1 0 -0.233472 -0.803251 -0.584881 4 1 0 -0.533641 0.932908 -0.405972 5 6 0 1.466498 0.265016 0.156824 6 1 0 1.710402 1.083006 0.850524 7 1 0 1.978109 -0.648733 0.468778 8 8 0 2.034269 0.583117 -1.113145 9 1 0 1.630016 1.417351 -1.404745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094638 0.000000 3 H 1.091705 1.746015 0.000000 4 H 1.095640 1.799300 1.770976 0.000000 5 C 1.520681 2.169444 2.140379 2.182516 0.000000 6 H 2.176152 2.522785 3.065453 2.576245 1.099916 7 H 2.179931 2.563184 2.454621 3.094457 1.092702 8 O 2.428598 3.378741 2.709931 2.686374 1.427015 9 H 2.589405 3.580148 3.012613 2.431798 1.947591 6 7 8 9 6 H 0.000000 7 H 1.793409 0.000000 8 O 2.052017 2.005764 0.000000 9 H 2.281334 2.810686 0.971801 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 1.203529 -0.240031 -0.014632 2 1 0 2.080395 0.398397 0.132843 3 1 0 1.303009 -0.660842 -1.017050 4 1 0 1.206503 -1.067062 0.704005 5 6 0 -0.080720 0.571389 0.054455 6 1 0 -0.178751 1.081350 1.024066 7 1 0 -0.147753 1.301817 -0.755470 8 8 0 -1.222739 -0.266807 -0.117571 9 1 0 -1.218347 -0.907353 0.613235 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6878622 9.3469047 8.2143517 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 81.7131889150 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) = -154.073079921 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0021 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 = 0.1624574588D-01 E2= -0.5383368661D-01 alpha-beta T2 = 0.1019229980D+00 E2= -0.3351294113D+00 beta-beta T2 = 0.1624574588D-01 E2= -0.5383368661D-01 ANorm= 0.1065088959D+01 E2 = -0.4427967845D+00 EUMP2 = -0.15451587670518D+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=2.77D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.26D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=3.09D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.21D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.90D-07 Max=4.33D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.66D-07 Max=1.53D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.00D-08 Max=4.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=4.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-09 Max=1.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.98D-10 Max=2.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.65D-11 Max=3.44D-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 0.001375394 -0.011463385 0.003031545 2 1 -0.001463683 0.005000029 0.000729381 3 1 -0.000179353 0.000940976 -0.003678067 4 1 0.001176645 0.000313347 0.003801223 5 6 -0.000997881 0.011595875 -0.005851495 6 1 -0.001467687 -0.004865078 0.005287445 7 1 -0.002008174 0.001415806 0.002783703 8 8 0.003293783 -0.002533346 -0.006402029 9 1 0.000270954 -0.000404225 0.000298294 ------------------------------------------------------------------- Cartesian Forces: Max 0.011595875 RMS 0.004287746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006195493 RMS 0.002450545 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 13 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00425 0.01680 0.05486 0.05878 0.06405 Eigenvalues --- 0.11722 0.14473 0.15307 0.16386 0.17767 Eigenvalues --- 0.18361 0.25355 0.31839 0.33623 0.34397 Eigenvalues --- 0.34839 0.35151 0.35877 0.39738 0.53398 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35992203D-03 EMin= 4.25366587D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05365513 RMS(Int)= 0.00202234 Iteration 2 RMS(Cart)= 0.00214225 RMS(Int)= 0.00041938 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00041937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041937 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00004813 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00005491 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.00005989 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00006313 Iteration 6 RMS(Cart)= 0.00000203 RMS(Int)= 0.00006514 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00006637 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00006712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 0.00019 0.00000 0.00068 0.00068 2.06925 R2 2.06302 0.00140 0.00000 0.00044 0.00044 2.06347 R3 2.07046 -0.00185 0.00000 -0.00150 -0.00150 2.06896 R4 2.87367 -0.00050 0.00000 -0.00351 -0.00351 2.87016 R5 2.07854 -0.00061 0.00000 -0.00089 -0.00089 2.07765 R6 2.06491 -0.00133 0.00000 -0.00113 -0.00113 2.06378 R7 2.69667 0.00620 0.00000 0.00299 0.00299 2.69966 R8 1.83644 -0.00055 0.00000 0.00001 0.00001 1.83645 A1 1.84993 0.00219 0.00000 0.04736 0.04687 1.89680 A2 1.92805 -0.00210 0.00000 -0.04077 -0.04155 1.88650 A3 1.93819 0.00132 0.00000 0.00435 0.00369 1.94188 A4 1.88710 0.00052 0.00000 0.00403 0.00416 1.89126 A5 1.90112 0.00107 0.00000 0.01582 0.01563 1.91675 A6 1.95548 -0.00269 0.00000 -0.02566 -0.02601 1.92948 A7 1.94197 -0.00228 0.00000 -0.01162 -0.01285 1.92912 A8 1.95500 -0.00278 0.00000 -0.02559 -0.02606 1.92893 A9 1.93581 0.00320 0.00000 0.02319 0.02302 1.95883 A10 1.91560 -0.00116 0.00000 -0.03561 -0.03664 1.87896 A11 1.88312 0.00389 0.00000 0.04821 0.04805 1.93118 A12 1.82781 -0.00050 0.00000 0.00493 0.00527 1.83307 A13 1.86804 -0.00017 0.00000 -0.00176 -0.00176 1.86628 D1 -1.02958 0.00581 0.00000 0.00000 -0.00001 -1.02959 D2 1.12189 0.00058 0.00000 -0.07369 -0.07320 1.04869 D3 -3.12596 0.00026 0.00000 -0.06873 -0.06865 3.08858 D4 -3.06051 0.00175 0.00000 -0.06954 -0.06990 -3.13041 D5 -0.90904 -0.00347 0.00000 -0.14323 -0.14309 -1.05213 D6 1.12630 -0.00379 0.00000 -0.13827 -0.13854 0.98776 D7 1.13568 0.00207 0.00000 -0.06899 -0.06894 1.06674 D8 -2.99603 -0.00316 0.00000 -0.14267 -0.14213 -3.13816 D9 -0.96069 -0.00347 0.00000 -0.13772 -0.13758 -1.09827 D10 1.07372 0.00128 0.00000 0.02101 0.02158 1.09530 D11 -1.05735 -0.00043 0.00000 -0.01051 -0.01122 -1.06857 D12 -3.09729 -0.00063 0.00000 0.00578 0.00592 -3.09138 Item Value Threshold Converged? Maximum Force 0.006195 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.166928 0.001800 NO RMS Displacement 0.053683 0.001200 NO Predicted change in Energy=-1.310850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035387 0.051039 0.047435 2 1 0 -0.462352 -0.207503 1.022054 3 1 0 -0.237249 -0.764364 -0.650205 4 1 0 -0.541617 0.950560 -0.317637 5 6 0 1.462007 0.285096 0.146719 6 1 0 1.679196 1.097001 0.855531 7 1 0 1.966844 -0.613568 0.507601 8 8 0 2.052326 0.555875 -1.125719 9 1 0 1.654232 1.379864 -1.452780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095000 0.000000 3 H 1.091939 1.776855 0.000000 4 H 1.094845 1.772616 1.773191 0.000000 5 C 1.518825 2.170719 2.150331 2.161708 0.000000 6 H 2.164914 2.513103 3.066705 2.515906 1.099443 7 H 2.159255 2.516057 2.494250 3.069185 1.092105 8 O 2.447386 3.394006 2.685387 2.745417 1.428600 9 H 2.621304 3.622770 2.969772 2.508905 1.947785 6 7 8 9 6 H 0.000000 7 H 1.769136 0.000000 8 O 2.087438 2.010631 0.000000 9 H 2.325712 2.813289 0.971806 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 1.209647 -0.242257 -0.021353 2 1 0 2.087551 0.408403 0.049006 3 1 0 1.254567 -0.789318 -0.965301 4 1 0 1.256093 -0.965720 0.799093 5 6 0 -0.077832 0.560505 0.047919 6 1 0 -0.129808 1.125385 0.989718 7 1 0 -0.125237 1.279576 -0.772680 8 8 0 -1.236004 -0.260514 -0.111650 9 1 0 -1.246028 -0.883702 0.633966 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1816586 9.2200353 8.1412276 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 81.5790086959 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) = -154.074126871 A.U. after 11 cycles Convg = 0.2462D-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 = 0.1627381371D-01 E2= -0.5387125280D-01 alpha-beta T2 = 0.1020075815D+00 E2= -0.3352438572D+00 beta-beta T2 = 0.1627381371D-01 E2= -0.5387125280D-01 ANorm= 0.1065155016D+01 E2 = -0.4429863628D+00 EUMP2 = -0.15451711323379D+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=9.42D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.48D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.26D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.20D-08 Max=4.51D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.20D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.96D-11 Max=3.58D-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 -0.000280692 -0.000436110 -0.000026611 2 1 0.000270262 0.000528878 -0.000289822 3 1 -0.000210889 -0.000015808 -0.000303435 4 1 -0.000505745 -0.000070918 0.000214708 5 6 0.000539064 0.000506125 0.000123191 6 1 -0.000023030 -0.000445187 0.000412492 7 1 0.000224724 0.000124854 0.000241809 8 8 -0.000087014 -0.000201738 -0.000244950 9 1 0.000073320 0.000009904 -0.000127382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539064 RMS 0.000294107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000742359 RMS 0.000284651 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 13 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-03 DEPred=-1.31D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.2633D+00 9.9088D-01 Trust test= 9.43D-01 RLast= 3.30D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.01806 0.05556 0.05977 0.06312 Eigenvalues --- 0.11679 0.14499 0.15293 0.16490 0.17747 Eigenvalues --- 0.18330 0.25427 0.31990 0.33614 0.34397 Eigenvalues --- 0.34812 0.35155 0.35916 0.39423 0.53393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34491862D-05 EMin= 4.25492676D-03 Quartic linear search produced a step of 0.04640. Iteration 1 RMS(Cart)= 0.00441026 RMS(Int)= 0.00002373 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001983 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06925 -0.00049 0.00003 -0.00134 -0.00131 2.06794 R2 2.06347 0.00024 0.00002 0.00059 0.00061 2.06407 R3 2.06896 0.00010 -0.00007 0.00048 0.00041 2.06937 R4 2.87016 0.00074 -0.00016 0.00223 0.00207 2.87223 R5 2.07765 -0.00007 -0.00004 -0.00012 -0.00016 2.07749 R6 2.06378 0.00008 -0.00005 0.00038 0.00033 2.06410 R7 2.69966 0.00029 0.00014 -0.00007 0.00007 2.69973 R8 1.83645 0.00002 0.00000 -0.00001 -0.00001 1.83644 A1 1.89680 0.00019 0.00218 0.00036 0.00252 1.89932 A2 1.88650 -0.00035 -0.00193 -0.00223 -0.00419 1.88231 A3 1.94188 -0.00042 0.00017 -0.00348 -0.00333 1.93854 A4 1.89126 -0.00034 0.00019 -0.00104 -0.00084 1.89042 A5 1.91675 0.00025 0.00073 0.00129 0.00200 1.91876 A6 1.92948 0.00066 -0.00121 0.00502 0.00380 1.93327 A7 1.92912 -0.00007 -0.00060 -0.00058 -0.00124 1.92788 A8 1.92893 0.00023 -0.00121 0.00191 0.00068 1.92961 A9 1.95883 -0.00023 0.00107 -0.00076 0.00030 1.95913 A10 1.87896 -0.00030 -0.00170 -0.00205 -0.00380 1.87516 A11 1.93118 0.00042 0.00223 0.00203 0.00425 1.93542 A12 1.83307 -0.00006 0.00024 -0.00057 -0.00031 1.83276 A13 1.86628 0.00027 -0.00008 0.00157 0.00149 1.86776 D1 -1.02959 0.00032 0.00000 0.00000 0.00000 -1.02959 D2 1.04869 0.00006 -0.00340 -0.00170 -0.00507 1.04362 D3 3.08858 -0.00001 -0.00319 -0.00165 -0.00483 3.08374 D4 -3.13041 0.00019 -0.00324 0.00094 -0.00232 -3.13273 D5 -1.05213 -0.00007 -0.00664 -0.00076 -0.00739 -1.05952 D6 0.98776 -0.00014 -0.00643 -0.00071 -0.00715 0.98060 D7 1.06674 0.00005 -0.00320 -0.00174 -0.00494 1.06180 D8 -3.13816 -0.00022 -0.00660 -0.00344 -0.01002 3.13501 D9 -1.09827 -0.00029 -0.00638 -0.00340 -0.00978 -1.10805 D10 1.09530 -0.00002 0.00100 -0.00278 -0.00174 1.09355 D11 -1.06857 -0.00008 -0.00052 -0.00297 -0.00353 -1.07210 D12 -3.09138 0.00010 0.00027 -0.00124 -0.00096 -3.09233 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.011100 0.001800 NO RMS Displacement 0.004412 0.001200 NO Predicted change in Energy=-9.187732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035711 0.051161 0.046395 2 1 0 -0.459151 -0.209552 1.021196 3 1 0 -0.239127 -0.761188 -0.654850 4 1 0 -0.546837 0.950957 -0.311763 5 6 0 1.462561 0.286262 0.146680 6 1 0 1.677620 1.096746 0.857631 7 1 0 1.968118 -0.611028 0.510483 8 8 0 2.054437 0.554266 -1.125665 9 1 0 1.656089 1.376376 -1.457107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094308 0.000000 3 H 1.092261 1.778157 0.000000 4 H 1.095061 1.769534 1.773085 0.000000 5 C 1.519917 2.168775 2.152984 2.165565 0.000000 6 H 2.164915 2.509773 3.068132 2.517329 1.099358 7 H 2.160834 2.512697 2.500495 3.072602 1.092277 8 O 2.448583 3.392721 2.685614 2.754347 1.428638 9 H 2.622766 3.623726 2.967261 2.519063 1.948829 6 7 8 9 6 H 0.000000 7 H 1.766747 0.000000 8 O 2.090392 2.010557 0.000000 9 H 2.331666 2.813991 0.971802 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 1.210202 -0.242340 -0.021805 2 1 0 2.085118 0.411749 0.042992 3 1 0 1.253511 -0.796739 -0.961911 4 1 0 1.265650 -0.959809 0.803618 5 6 0 -0.078549 0.560442 0.047553 6 1 0 -0.126859 1.129260 0.987074 7 1 0 -0.127231 1.279423 -0.773279 8 8 0 -1.236691 -0.260910 -0.110851 9 1 0 -1.246576 -0.885217 0.633825 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1579921 9.2117563 8.1316935 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 81.5504305505 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) = -154.074139243 A.U. after 9 cycles Convg = 0.3265D-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 = 0.1627450753D-01 E2= -0.5386733049D-01 alpha-beta T2 = 0.1020225392D+00 E2= -0.3352483005D+00 beta-beta T2 = 0.1627450753D-01 E2= -0.5386733049D-01 ANorm= 0.1065162689D+01 E2 = -0.4429829615D+00 EUMP2 = -0.15451712220449D+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=4.44D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-10 Max=2.85D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-11 Max=3.49D-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 0.000058642 -0.000157508 -0.000062282 2 1 -0.000018772 0.000033760 0.000048735 3 1 -0.000025884 0.000026847 0.000024286 4 1 0.000010357 -0.000002960 -0.000001169 5 6 -0.000086088 0.000116330 -0.000096702 6 1 0.000063945 -0.000002292 0.000036142 7 1 -0.000028657 -0.000008544 -0.000004067 8 8 0.000026576 -0.000028686 0.000045344 9 1 -0.000000117 0.000023054 0.000009714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157508 RMS 0.000054061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081093 RMS 0.000033200 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 13 out of 19 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 1 2 3 DE= -8.97D-06 DEPred=-9.19D-06 R= 9.76D-01 SS= 1.41D+00 RLast= 2.22D-02 DXNew= 2.2633D+00 6.6726D-02 Trust test= 9.76D-01 RLast= 2.22D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00428 0.01761 0.05532 0.05974 0.06270 Eigenvalues --- 0.11687 0.14659 0.15580 0.16427 0.17617 Eigenvalues --- 0.18290 0.25988 0.31853 0.33677 0.34403 Eigenvalues --- 0.34830 0.35154 0.36270 0.39523 0.53395 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.06574705D-08. DIIS coeffs: 0.97922 0.02078 Iteration 1 RMS(Cart)= 0.00060797 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06794 0.00004 0.00003 0.00009 0.00012 2.06806 R2 2.06407 -0.00003 -0.00001 -0.00006 -0.00008 2.06400 R3 2.06937 -0.00001 -0.00001 -0.00001 -0.00002 2.06935 R4 2.87223 -0.00001 -0.00004 0.00004 -0.00001 2.87222 R5 2.07749 0.00003 0.00000 0.00008 0.00008 2.07756 R6 2.06410 -0.00001 -0.00001 0.00002 0.00001 2.06411 R7 2.69973 -0.00004 0.00000 -0.00012 -0.00012 2.69962 R8 1.83644 0.00002 0.00000 0.00002 0.00002 1.83646 A1 1.89932 0.00000 -0.00005 0.00001 -0.00004 1.89928 A2 1.88231 0.00000 0.00009 -0.00007 0.00002 1.88233 A3 1.93854 -0.00001 0.00007 -0.00017 -0.00010 1.93845 A4 1.89042 -0.00001 0.00002 -0.00003 -0.00001 1.89040 A5 1.91876 0.00006 -0.00004 0.00031 0.00026 1.91902 A6 1.93327 -0.00002 -0.00008 -0.00006 -0.00014 1.93314 A7 1.92788 0.00005 0.00003 0.00039 0.00042 1.92830 A8 1.92961 -0.00007 -0.00001 -0.00040 -0.00042 1.92919 A9 1.95913 0.00008 -0.00001 0.00026 0.00025 1.95939 A10 1.87516 -0.00001 0.00008 -0.00015 -0.00007 1.87510 A11 1.93542 -0.00006 -0.00009 -0.00014 -0.00023 1.93520 A12 1.83276 -0.00001 0.00001 -0.00002 -0.00001 1.83276 A13 1.86776 -0.00002 -0.00003 0.00005 0.00002 1.86779 D1 -1.02959 0.00005 0.00000 0.00000 0.00000 -1.02959 D2 1.04362 0.00002 0.00011 -0.00019 -0.00008 1.04354 D3 3.08374 0.00002 0.00010 -0.00030 -0.00020 3.08354 D4 -3.13273 0.00002 0.00005 -0.00011 -0.00006 -3.13280 D5 -1.05952 0.00000 0.00015 -0.00030 -0.00014 -1.05966 D6 0.98060 -0.00001 0.00015 -0.00041 -0.00027 0.98034 D7 1.06180 0.00002 0.00010 -0.00023 -0.00013 1.06167 D8 3.13501 -0.00001 0.00021 -0.00042 -0.00021 3.13480 D9 -1.10805 -0.00001 0.00020 -0.00054 -0.00033 -1.10838 D10 1.09355 0.00005 0.00004 0.00212 0.00215 1.09571 D11 -1.07210 -0.00003 0.00007 0.00151 0.00159 -1.07052 D12 -3.09233 0.00001 0.00002 0.00176 0.00178 -3.09055 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-9.969214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035876 0.050929 0.046432 2 1 0 -0.459034 -0.209715 1.021444 3 1 0 -0.239492 -0.761488 -0.654613 4 1 0 -0.547143 0.950648 -0.311687 5 6 0 1.462354 0.286390 0.146444 6 1 0 1.677798 1.097029 0.857168 7 1 0 1.967764 -0.610913 0.510431 8 8 0 2.054317 0.554064 -1.125861 9 1 0 1.657313 1.377056 -1.456757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094370 0.000000 3 H 1.092220 1.778151 0.000000 4 H 1.095052 1.769589 1.773036 0.000000 5 C 1.519914 2.168750 2.153142 2.165456 0.000000 6 H 2.165247 2.510103 3.068480 2.517541 1.099400 7 H 2.160533 2.512258 2.500396 3.072313 1.092282 8 O 2.448739 3.392817 2.685947 2.754587 1.428576 9 H 2.623944 3.624672 2.968951 2.520443 1.948798 6 7 8 9 6 H 0.000000 7 H 1.766741 0.000000 8 O 2.090211 2.010501 0.000000 9 H 2.330898 2.813936 0.971813 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 1.210337 -0.242321 -0.021733 2 1 0 2.085131 0.412042 0.043007 3 1 0 1.253967 -0.796956 -0.961638 4 1 0 1.265828 -0.959544 0.803888 5 6 0 -0.078544 0.560253 0.047528 6 1 0 -0.127366 1.129362 0.986896 7 1 0 -0.126897 1.279048 -0.773493 8 8 0 -1.236703 -0.260942 -0.111015 9 1 0 -1.247795 -0.884012 0.634694 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1667632 9.2099619 8.1311526 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 81.5495044285 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) = -154.074141165 A.U. after 8 cycles Convg = 0.3640D-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 = 0.1627426429D-01 E2= -0.5386700008D-01 alpha-beta T2 = 0.1020218439D+00 E2= -0.3352471499D+00 beta-beta T2 = 0.1627426429D-01 E2= -0.5386700008D-01 ANorm= 0.1065162134D+01 E2 = -0.4429811500D+00 EUMP2 = -0.15451712231526D+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=5.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.92D-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 0.000034705 -0.000063549 -0.000008006 2 1 -0.000003480 0.000046007 0.000012922 3 1 -0.000001530 0.000007150 0.000006076 4 1 -0.000012248 -0.000005410 -0.000004232 5 6 -0.000036345 0.000049053 -0.000040790 6 1 0.000007883 -0.000031853 0.000034228 7 1 -0.000001540 -0.000000478 -0.000000992 8 8 0.000015130 -0.000005546 -0.000005334 9 1 -0.000002577 0.000004626 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063549 RMS 0.000024257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036854 RMS 0.000012516 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 13 out of 19 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 1 2 3 4 DE= -1.11D-07 DEPred=-9.97D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.36D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00399 0.01805 0.05512 0.05916 0.06297 Eigenvalues --- 0.11675 0.13946 0.15501 0.16000 0.17962 Eigenvalues --- 0.18589 0.25015 0.32122 0.33664 0.34576 Eigenvalues --- 0.34817 0.35215 0.35911 0.39539 0.53366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.13179 -0.12956 -0.00223 Iteration 1 RMS(Cart)= 0.00018453 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06806 0.00000 0.00001 0.00000 0.00001 2.06807 R2 2.06400 -0.00001 -0.00001 -0.00001 -0.00002 2.06398 R3 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R4 2.87222 -0.00002 0.00000 -0.00006 -0.00006 2.87216 R5 2.07756 0.00000 0.00001 -0.00001 0.00000 2.07756 R6 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R7 2.69962 0.00000 -0.00002 0.00004 0.00003 2.69964 R8 1.83646 0.00000 0.00000 0.00000 0.00001 1.83647 A1 1.89928 0.00001 0.00000 -0.00004 -0.00003 1.89925 A2 1.88233 -0.00002 -0.00001 0.00001 0.00001 1.88234 A3 1.93845 -0.00001 -0.00002 -0.00007 -0.00009 1.93835 A4 1.89040 -0.00001 0.00000 -0.00005 -0.00005 1.89035 A5 1.91902 0.00001 0.00004 -0.00003 0.00001 1.91903 A6 1.93314 0.00001 -0.00001 0.00017 0.00016 1.93330 A7 1.92830 0.00000 0.00005 0.00000 0.00005 1.92835 A8 1.92919 -0.00001 -0.00005 0.00000 -0.00006 1.92913 A9 1.95939 0.00002 0.00003 0.00006 0.00009 1.95948 A10 1.87510 -0.00001 -0.00002 0.00000 -0.00002 1.87508 A11 1.93520 0.00000 -0.00002 -0.00004 -0.00006 1.93513 A12 1.83276 0.00000 0.00000 -0.00001 -0.00001 1.83274 A13 1.86779 -0.00001 0.00001 -0.00008 -0.00007 1.86772 D1 -1.02959 0.00004 0.00000 0.00000 0.00000 -1.02959 D2 1.04354 0.00001 -0.00002 -0.00001 -0.00003 1.04351 D3 3.08354 0.00002 -0.00004 0.00002 -0.00002 3.08352 D4 -3.13280 0.00002 -0.00001 0.00011 0.00010 -3.13270 D5 -1.05966 0.00000 -0.00004 0.00011 0.00007 -1.05959 D6 0.98034 0.00000 -0.00005 0.00013 0.00008 0.98041 D7 1.06167 0.00002 -0.00003 0.00008 0.00005 1.06172 D8 3.13480 0.00000 -0.00005 0.00008 0.00003 3.13483 D9 -1.10838 0.00000 -0.00007 0.00010 0.00003 -1.10835 D10 1.09571 0.00001 0.00028 0.00023 0.00051 1.09622 D11 -1.07052 -0.00001 0.00020 0.00022 0.00042 -1.07009 D12 -3.09055 0.00000 0.00023 0.00025 0.00048 -3.09007 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-7.085663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -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) 108.8209 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8496 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0648 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3121 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9518 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7606 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4833 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5346 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2646 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4352 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8786 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0091 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0164 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.9913 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 59.7904 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 176.6739 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -179.4959 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -60.7143 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 56.1692 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.8292 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.6109 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -63.5056 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.7795 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.336 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -177.0755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01430770 RMS(Int)= 0.02350730 Iteration 2 RMS(Cart)= 0.00053167 RMS(Int)= 0.02350382 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.02350382 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02350382 Iteration 1 RMS(Cart)= 0.00866313 RMS(Int)= 0.01403957 Iteration 2 RMS(Cart)= 0.00521533 RMS(Int)= 0.01563157 Iteration 3 RMS(Cart)= 0.00312471 RMS(Int)= 0.01782588 Iteration 4 RMS(Cart)= 0.00186666 RMS(Int)= 0.01943189 Iteration 5 RMS(Cart)= 0.00111314 RMS(Int)= 0.02046795 Iteration 6 RMS(Cart)= 0.00066309 RMS(Int)= 0.02110839 Iteration 7 RMS(Cart)= 0.00039475 RMS(Int)= 0.02149707 Iteration 8 RMS(Cart)= 0.00023491 RMS(Int)= 0.02173084 Iteration 9 RMS(Cart)= 0.00013976 RMS(Int)= 0.02187076 Iteration 10 RMS(Cart)= 0.00008314 RMS(Int)= 0.02195429 Iteration 11 RMS(Cart)= 0.00004945 RMS(Int)= 0.02200407 Iteration 12 RMS(Cart)= 0.00002942 RMS(Int)= 0.02203372 Iteration 13 RMS(Cart)= 0.00001750 RMS(Int)= 0.02205137 Iteration 14 RMS(Cart)= 0.00001041 RMS(Int)= 0.02206187 Iteration 15 RMS(Cart)= 0.00000619 RMS(Int)= 0.02206812 Iteration 16 RMS(Cart)= 0.00000368 RMS(Int)= 0.02207183 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.02207404 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.02207536 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.02207614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038583 0.077105 0.051242 2 1 0 -0.466859 -0.264824 0.998865 3 1 0 -0.219567 -0.735915 -0.655309 4 1 0 -0.553795 0.971300 -0.314981 5 6 0 1.463689 0.276205 0.168421 6 1 0 1.704205 1.132475 0.815137 7 1 0 1.972531 -0.622850 0.523197 8 8 0 2.038262 0.538890 -1.112895 9 1 0 1.638117 1.361613 -1.440677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094681 0.000000 3 H 1.092232 1.737634 0.000000 4 H 1.095056 1.806032 1.772601 0.000000 5 C 1.519932 2.170107 2.129852 2.187939 0.000000 6 H 2.175926 2.588382 3.058430 2.530160 1.099677 7 H 2.181114 2.510989 2.491376 3.102609 1.092285 8 O 2.425231 3.373591 2.632927 2.746344 1.428603 9 H 2.585944 3.609375 2.909883 2.494798 1.948777 6 7 8 9 6 H 0.000000 7 H 1.799554 0.000000 8 O 2.044809 2.007675 0.000000 9 H 2.268385 2.811890 0.971818 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 1.202458 -0.239181 -0.012256 2 1 0 2.082895 0.411265 -0.021026 3 1 0 1.221925 -0.761268 -0.971431 4 1 0 1.270874 -0.985395 0.786263 5 6 0 -0.079664 0.574133 0.057568 6 1 0 -0.187615 1.067127 1.034600 7 1 0 -0.146729 1.308495 -0.748225 8 8 0 -1.220202 -0.267577 -0.120204 9 1 0 -1.216497 -0.909317 0.609581 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5802853 9.3698545 8.2340547 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 81.7368517010 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) = -154.072621818 A.U. after 10 cycles Convg = 0.7963D-08 -V/T = 2.0021 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 = 0.1625239846D-01 E2= -0.5385017374D-01 alpha-beta T2 = 0.1019520176D+00 E2= -0.3351850794D+00 beta-beta T2 = 0.1625239846D-01 E2= -0.5385017374D-01 ANorm= 0.1065108828D+01 E2 = -0.4428854269D+00 EUMP2 = -0.15451550724510D+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=5.31D-03 Max=2.92D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.26D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.23D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.11D-07 Max=4.51D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-07 Max=1.64D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.47D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.30D-10 Max=3.01D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.05D-11 Max=3.61D-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 0.001659252 -0.014278131 0.002151143 2 1 -0.001982929 0.006905043 0.001838378 3 1 -0.000122706 0.001327496 -0.003633522 4 1 0.001179707 0.000021297 0.003721470 5 6 -0.001139528 0.013571596 -0.007920914 6 1 -0.001302429 -0.005875995 0.007206283 7 1 -0.001983929 0.001520901 0.002679763 8 8 0.003449425 -0.002799859 -0.006342191 9 1 0.000243138 -0.000392348 0.000299590 ------------------------------------------------------------------- Cartesian Forces: Max 0.014278131 RMS 0.005115460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007461048 RMS 0.002770750 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 14 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00399 0.01782 0.05476 0.05864 0.06296 Eigenvalues --- 0.11698 0.13924 0.15361 0.16023 0.17991 Eigenvalues --- 0.18647 0.24934 0.32099 0.33662 0.34578 Eigenvalues --- 0.34819 0.35229 0.35904 0.39611 0.53366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.24357535D-03 EMin= 3.99443186D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05175040 RMS(Int)= 0.00182118 Iteration 2 RMS(Cart)= 0.00195207 RMS(Int)= 0.00037527 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00037526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037526 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00003596 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00004005 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00004568 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00004982 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.00005250 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00005417 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00005518 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00005580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06865 0.00021 0.00000 -0.00029 -0.00029 2.06836 R2 2.06402 0.00138 0.00000 0.00090 0.00090 2.06492 R3 2.06936 -0.00178 0.00000 -0.00120 -0.00120 2.06816 R4 2.87226 -0.00025 0.00000 -0.00232 -0.00232 2.86993 R5 2.07809 -0.00062 0.00000 -0.00122 -0.00122 2.07687 R6 2.06412 -0.00131 0.00000 -0.00105 -0.00105 2.06307 R7 2.69967 0.00632 0.00000 0.00527 0.00527 2.70494 R8 1.83647 -0.00053 0.00000 0.00013 0.00013 1.83660 A1 1.83657 0.00285 0.00000 0.04384 0.04351 1.88008 A2 1.93959 -0.00266 0.00000 -0.03943 -0.04003 1.89957 A3 1.93999 0.00157 0.00000 0.00202 0.00152 1.94151 A4 1.88970 0.00053 0.00000 0.00139 0.00148 1.89118 A5 1.88720 0.00122 0.00000 0.01441 0.01429 1.90149 A6 1.96475 -0.00301 0.00000 -0.01634 -0.01663 1.94812 A7 1.94283 -0.00217 0.00000 -0.00891 -0.01012 1.93271 A8 1.95806 -0.00305 0.00000 -0.02453 -0.02494 1.93312 A9 1.93099 0.00351 0.00000 0.02366 0.02346 1.95445 A10 1.92624 -0.00167 0.00000 -0.03556 -0.03644 1.88979 A11 1.87164 0.00442 0.00000 0.04703 0.04681 1.91844 A12 1.82896 -0.00052 0.00000 0.00259 0.00293 1.83188 A13 1.86772 -0.00017 0.00000 -0.00241 -0.00241 1.86530 D1 -1.20412 0.00746 0.00000 0.00000 -0.00001 -1.20413 D2 0.96419 0.00133 0.00000 -0.07189 -0.07146 0.89273 D3 2.99978 0.00103 0.00000 -0.06874 -0.06870 2.93108 D4 3.07149 0.00248 0.00000 -0.06213 -0.06240 3.00909 D5 -1.04339 -0.00365 0.00000 -0.13402 -0.13386 -1.17724 D6 0.99221 -0.00396 0.00000 -0.13087 -0.13110 0.86111 D7 0.98473 0.00285 0.00000 -0.06341 -0.06339 0.92134 D8 -3.13014 -0.00328 0.00000 -0.13530 -0.13484 3.01820 D9 -1.09455 -0.00358 0.00000 -0.13215 -0.13208 -1.22664 D10 1.07567 0.00149 0.00000 0.02336 0.02392 1.09959 D11 -1.04614 -0.00073 0.00000 -0.00959 -0.01029 -1.05644 D12 -3.09357 -0.00059 0.00000 0.00826 0.00840 -3.08516 Item Value Threshold Converged? Maximum Force 0.006318 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.162498 0.001800 NO RMS Displacement 0.051805 0.001200 NO Predicted change in Energy=-1.232652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038252 0.064062 0.052346 2 1 0 -0.449243 -0.306891 0.996525 3 1 0 -0.227332 -0.692738 -0.712845 4 1 0 -0.569144 0.978811 -0.228990 5 6 0 1.458982 0.295849 0.157326 6 1 0 1.675716 1.145313 0.820131 7 1 0 1.960161 -0.587494 0.557828 8 8 0 2.058878 0.511810 -1.124224 9 1 0 1.668235 1.325279 -1.485096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 H 1.092710 1.766372 0.000000 4 H 1.094423 1.780251 1.773422 0.000000 5 C 1.518702 2.169994 2.139663 2.174620 0.000000 6 H 2.167091 2.579818 3.057783 2.483500 1.099032 7 H 2.161872 2.465040 2.531958 3.077300 1.091731 8 O 2.445966 3.385044 2.616663 2.815321 1.431393 9 H 2.620400 3.647758 2.874359 2.589152 1.949632 6 7 8 9 6 H 0.000000 7 H 1.775481 0.000000 8 O 2.080542 2.011844 0.000000 9 H 2.312253 2.813798 0.971885 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 1.209210 -0.241910 -0.018144 2 1 0 2.082467 0.412263 -0.104590 3 1 0 1.181755 -0.878994 -0.905492 4 1 0 1.332345 -0.881273 0.861524 5 6 0 -0.076684 0.563181 0.050868 6 1 0 -0.140954 1.113202 1.000193 7 1 0 -0.125807 1.284774 -0.766914 8 8 0 -1.234791 -0.261705 -0.114172 9 1 0 -1.246639 -0.883954 0.632305 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0736927 9.2261656 8.1447807 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 81.5575834530 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) = -154.073690106 A.U. after 10 cycles Convg = 0.9901D-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 = 0.1627506321D-01 E2= -0.5387072859D-01 alpha-beta T2 = 0.1020472738D+00 E2= -0.3352972246D+00 beta-beta T2 = 0.1627506321D-01 E2= -0.5387072859D-01 ANorm= 0.1065174821D+01 E2 = -0.4430386818D+00 EUMP2 = -0.15451672878828D+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=2.93D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.52D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.90D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-08 Max=4.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=5.75D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-09 Max=1.53D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.48D-10 Max=3.23D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.15D-11 Max=3.48D-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 -0.000386059 -0.004347429 -0.000534534 2 1 -0.000472070 0.002619100 0.000672838 3 1 -0.000173220 0.000131142 -0.000316137 4 1 0.000203773 0.000048533 0.000471411 5 6 0.000860573 0.003332098 -0.002787553 6 1 0.000028598 -0.001719958 0.002126806 7 1 0.000005968 0.000183485 0.000331144 8 8 -0.000187207 -0.000186931 0.000136343 9 1 0.000119643 -0.000060041 -0.000100319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347429 RMS 0.001422564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002220788 RMS 0.000655951 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 14 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-1.23D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.2633D+00 9.3937D-01 Trust test= 9.91D-01 RLast= 3.13D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.01803 0.05522 0.05908 0.06301 Eigenvalues --- 0.11654 0.13914 0.15439 0.16009 0.17983 Eigenvalues --- 0.18657 0.25003 0.32395 0.33629 0.34542 Eigenvalues --- 0.34797 0.35164 0.35933 0.39483 0.53356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03343735D-05 EMin= 3.99421676D-03 Quartic linear search produced a step of 0.10039. Iteration 1 RMS(Cart)= 0.00619592 RMS(Int)= 0.00005117 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00004261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004261 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 -0.00013 -0.00003 -0.00044 -0.00047 2.06789 R2 2.06492 0.00016 0.00009 -0.00013 -0.00004 2.06488 R3 2.06816 -0.00018 -0.00012 0.00008 -0.00005 2.06811 R4 2.86993 0.00103 -0.00023 0.00382 0.00359 2.87352 R5 2.07687 -0.00004 -0.00012 0.00014 0.00001 2.07688 R6 2.06307 -0.00002 -0.00011 0.00034 0.00024 2.06331 R7 2.70494 -0.00010 0.00053 -0.00251 -0.00198 2.70296 R8 1.83660 -0.00006 0.00001 -0.00015 -0.00014 1.83646 A1 1.88008 0.00074 0.00437 0.00084 0.00516 1.88524 A2 1.89957 -0.00075 -0.00402 -0.00103 -0.00513 1.89443 A3 1.94151 0.00010 0.00015 -0.00063 -0.00054 1.94097 A4 1.89118 0.00007 0.00015 0.00103 0.00119 1.89237 A5 1.90149 0.00068 0.00143 0.00219 0.00361 1.90510 A6 1.94812 -0.00077 -0.00167 -0.00223 -0.00394 1.94418 A7 1.93271 -0.00029 -0.00102 -0.00126 -0.00241 1.93031 A8 1.93312 -0.00030 -0.00250 0.00165 -0.00090 1.93222 A9 1.95445 0.00036 0.00236 -0.00056 0.00178 1.95623 A10 1.88979 -0.00073 -0.00366 -0.00063 -0.00439 1.88541 A11 1.91844 0.00094 0.00470 0.00018 0.00486 1.92330 A12 1.83188 0.00001 0.00029 0.00073 0.00105 1.83293 A13 1.86530 0.00029 -0.00024 0.00220 0.00196 1.86727 D1 -1.20413 0.00222 0.00000 0.00000 0.00000 -1.20413 D2 0.89273 0.00092 -0.00717 -0.00053 -0.00766 0.88507 D3 2.93108 0.00096 -0.00690 0.00109 -0.00581 2.92527 D4 3.00909 0.00083 -0.00627 -0.00203 -0.00832 3.00076 D5 -1.17724 -0.00048 -0.01344 -0.00256 -0.01598 -1.19322 D6 0.86111 -0.00043 -0.01316 -0.00094 -0.01413 0.84698 D7 0.92134 0.00078 -0.00636 -0.00334 -0.00970 0.91164 D8 3.01820 -0.00052 -0.01354 -0.00388 -0.01736 3.00084 D9 -1.22664 -0.00048 -0.01326 -0.00226 -0.01551 -1.24214 D10 1.09959 0.00025 0.00240 -0.00109 0.00138 1.10097 D11 -1.05644 -0.00031 -0.00103 0.00080 -0.00031 -1.05675 D12 -3.08516 0.00008 0.00084 0.00106 0.00192 -3.08324 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.019506 0.001800 NO RMS Displacement 0.006198 0.001200 NO Predicted change in Energy=-1.537738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039030 0.061741 0.051628 2 1 0 -0.447793 -0.311421 0.995616 3 1 0 -0.231128 -0.688011 -0.719692 4 1 0 -0.569723 0.979899 -0.218668 5 6 0 1.459550 0.297512 0.156030 6 1 0 1.671973 1.146979 0.820237 7 1 0 1.961514 -0.582871 0.562370 8 8 0 2.061084 0.509266 -1.124281 9 1 0 1.671553 1.320906 -1.490239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094281 0.000000 3 H 1.092687 1.769477 0.000000 4 H 1.094399 1.776755 1.774146 0.000000 5 C 1.520601 2.171097 2.143954 2.173476 0.000000 6 H 2.167033 2.578971 3.059471 2.476376 1.099040 7 H 2.162997 2.462955 2.542129 3.075618 1.091858 8 O 2.448167 3.385551 2.617519 2.821839 1.430343 9 H 2.624679 3.651793 2.872226 2.599326 1.949995 6 7 8 9 6 H 0.000000 7 H 1.772769 0.000000 8 O 2.083083 2.011832 0.000000 9 H 2.317013 2.814541 0.971812 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 1.210672 -0.241983 -0.019059 2 1 0 2.081934 0.413476 -0.112480 3 1 0 1.181108 -0.892006 -0.896875 4 1 0 1.339123 -0.867047 0.870044 5 6 0 -0.077966 0.562316 0.049813 6 1 0 -0.137478 1.116895 0.996802 7 1 0 -0.126799 1.284045 -0.768037 8 8 0 -1.235594 -0.261773 -0.113447 9 1 0 -1.249376 -0.883183 0.633599 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1012639 9.2109287 8.1331139 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 81.5328386131 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) = -154.073744948 A.U. after 9 cycles Convg = 0.6051D-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 = 0.1627276143D-01 E2= -0.5386246345D-01 alpha-beta T2 = 0.1020441273D+00 E2= -0.3352747668D+00 beta-beta T2 = 0.1627276143D-01 E2= -0.5386246345D-01 ANorm= 0.1065171184D+01 E2 = -0.4429996937D+00 EUMP2 = -0.15451674464135D+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=2.92D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.56D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.19D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.87D-07 Max=1.71D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.39D-08 Max=4.67D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=5.74D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-09 Max=1.50D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.45D-10 Max=3.22D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.16D-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 0.000385008 -0.002913643 -0.000388418 2 1 -0.000388069 0.002027445 0.000646161 3 1 -0.000025010 -0.000006829 -0.000021152 4 1 0.000049152 -0.000019572 0.000012037 5 6 -0.000170549 0.002198029 -0.001915237 6 1 0.000117637 -0.001320943 0.001668921 7 1 0.000027790 0.000038455 -0.000020220 8 8 -0.000005345 -0.000002501 0.000023536 9 1 0.000009386 -0.000000441 -0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913643 RMS 0.000991577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001672166 RMS 0.000460343 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 14 out of 19 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 1 2 3 DE= -1.59D-05 DEPred=-1.54D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 3.76D-02 DXNew= 2.2633D+00 1.1290D-01 Trust test= 1.03D+00 RLast= 3.76D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00399 0.01801 0.05526 0.05911 0.06299 Eigenvalues --- 0.11731 0.13787 0.15427 0.16008 0.17990 Eigenvalues --- 0.18564 0.25004 0.32161 0.33564 0.34394 Eigenvalues --- 0.34740 0.35080 0.35944 0.39490 0.53354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.78300269D-07. DIIS coeffs: 1.03008 -0.03008 Iteration 1 RMS(Cart)= 0.00027220 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06789 0.00001 -0.00001 0.00004 0.00002 2.06791 R2 2.06488 0.00002 0.00000 0.00005 0.00005 2.06492 R3 2.06811 -0.00004 0.00000 -0.00011 -0.00011 2.06801 R4 2.87352 0.00010 0.00011 0.00018 0.00029 2.87381 R5 2.07688 0.00001 0.00000 0.00003 0.00003 2.07691 R6 2.06331 -0.00003 0.00001 -0.00007 -0.00006 2.06325 R7 2.70296 -0.00001 -0.00006 0.00001 -0.00005 2.70291 R8 1.83646 0.00000 0.00000 0.00000 0.00000 1.83646 A1 1.88524 0.00057 0.00016 -0.00004 0.00012 1.88536 A2 1.89443 -0.00056 -0.00015 0.00012 -0.00004 1.89440 A3 1.94097 0.00003 -0.00002 0.00026 0.00024 1.94121 A4 1.89237 0.00001 0.00004 -0.00004 -0.00001 1.89237 A5 1.90510 0.00034 0.00011 0.00008 0.00019 1.90529 A6 1.94418 -0.00037 -0.00012 -0.00037 -0.00049 1.94369 A7 1.93031 -0.00012 -0.00007 0.00013 0.00006 1.93036 A8 1.93222 -0.00024 -0.00003 0.00036 0.00033 1.93255 A9 1.95623 0.00027 0.00005 -0.00010 -0.00005 1.95618 A10 1.88541 -0.00052 -0.00013 0.00001 -0.00012 1.88529 A11 1.92330 0.00058 0.00015 -0.00019 -0.00004 1.92326 A12 1.83293 0.00001 0.00003 -0.00022 -0.00019 1.83274 A13 1.86727 0.00002 0.00006 0.00011 0.00016 1.86743 D1 -1.20413 0.00167 0.00000 0.00000 0.00000 -1.20412 D2 0.88507 0.00079 -0.00023 0.00033 0.00010 0.88518 D3 2.92527 0.00081 -0.00017 0.00022 0.00005 2.92532 D4 3.00076 0.00073 -0.00025 -0.00016 -0.00041 3.00035 D5 -1.19322 -0.00016 -0.00048 0.00017 -0.00031 -1.19353 D6 0.84698 -0.00013 -0.00043 0.00006 -0.00037 0.84661 D7 0.91164 0.00073 -0.00029 0.00007 -0.00022 0.91143 D8 3.00084 -0.00016 -0.00052 0.00041 -0.00012 3.00073 D9 -1.24214 -0.00013 -0.00047 0.00029 -0.00017 -1.24231 D10 1.10097 0.00020 0.00004 0.00047 0.00051 1.10148 D11 -1.05675 -0.00026 -0.00001 0.00051 0.00050 -1.05625 D12 -3.08324 0.00007 0.00006 0.00071 0.00077 -3.08248 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-7.970462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5206 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.099 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4303 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0162 -DE/DX = 0.0006 ! ! A2 A(2,1,4) 108.543 -DE/DX = -0.0006 ! ! A3 A(2,1,5) 111.2096 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.425 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1543 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 111.3934 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 110.5985 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 110.7081 -DE/DX = -0.0002 ! ! A9 A(1,5,8) 112.0837 -DE/DX = 0.0003 ! ! A10 A(6,5,7) 108.0258 -DE/DX = -0.0005 ! ! A11 A(6,5,8) 110.1971 -DE/DX = 0.0006 ! ! A12 A(7,5,8) 105.0194 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9865 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.9914 -DE/DX = 0.0017 ! ! D2 D(2,1,5,7) 50.7109 -DE/DX = 0.0008 ! ! D3 D(2,1,5,8) 167.6059 -DE/DX = 0.0008 ! ! D4 D(3,1,5,6) 171.931 -DE/DX = 0.0007 ! ! D5 D(3,1,5,7) -68.3667 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) 48.5283 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) 52.2334 -DE/DX = 0.0007 ! ! D8 D(4,1,5,7) 171.9357 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) -71.1694 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 63.0807 -DE/DX = 0.0002 ! ! D11 D(6,5,8,9) -60.5475 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) -176.6569 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471339 RMS(Int)= 0.02349058 Iteration 2 RMS(Cart)= 0.00052058 RMS(Int)= 0.02348709 Iteration 3 RMS(Cart)= 0.00001358 RMS(Int)= 0.02348709 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.02348709 Iteration 1 RMS(Cart)= 0.00890059 RMS(Int)= 0.01400791 Iteration 2 RMS(Cart)= 0.00535079 RMS(Int)= 0.01559705 Iteration 3 RMS(Cart)= 0.00320062 RMS(Int)= 0.01778366 Iteration 4 RMS(Cart)= 0.00190865 RMS(Int)= 0.01938085 Iteration 5 RMS(Cart)= 0.00113613 RMS(Int)= 0.02040921 Iteration 6 RMS(Cart)= 0.00067555 RMS(Int)= 0.02104366 Iteration 7 RMS(Cart)= 0.00040142 RMS(Int)= 0.02142797 Iteration 8 RMS(Cart)= 0.00023844 RMS(Int)= 0.02165867 Iteration 9 RMS(Cart)= 0.00014160 RMS(Int)= 0.02179649 Iteration 10 RMS(Cart)= 0.00008408 RMS(Int)= 0.02187861 Iteration 11 RMS(Cart)= 0.00004992 RMS(Int)= 0.02192747 Iteration 12 RMS(Cart)= 0.00002964 RMS(Int)= 0.02195651 Iteration 13 RMS(Cart)= 0.00001759 RMS(Int)= 0.02197376 Iteration 14 RMS(Cart)= 0.00001045 RMS(Int)= 0.02198401 Iteration 15 RMS(Cart)= 0.00000620 RMS(Int)= 0.02199009 Iteration 16 RMS(Cart)= 0.00000368 RMS(Int)= 0.02199371 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.02199585 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.02199713 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.02199788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041362 0.086987 0.059132 2 1 0 -0.457165 -0.364522 0.965449 3 1 0 -0.208212 -0.662548 -0.718323 4 1 0 -0.576666 0.999465 -0.220926 5 6 0 1.461240 0.288269 0.179566 6 1 0 1.700456 1.179859 0.776554 7 1 0 1.968334 -0.593656 0.575995 8 8 0 2.042471 0.494445 -1.110983 9 1 0 1.648903 1.305699 -1.473464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094606 0.000000 3 H 1.092739 1.727971 0.000000 4 H 1.094349 1.811692 1.773542 0.000000 5 C 1.520800 2.173482 2.120691 2.195280 0.000000 6 H 2.177842 2.660098 3.045019 2.492548 1.099342 7 H 2.183872 2.467229 2.533250 3.106468 1.091830 8 O 2.424366 3.361186 2.560935 2.811961 1.430334 9 H 2.586718 3.629526 2.809468 2.572118 1.950100 6 7 8 9 6 H 0.000000 7 H 1.804810 0.000000 8 O 2.037048 2.008819 0.000000 9 H 2.254124 2.812449 0.971814 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 1.203437 -0.236657 -0.009670 2 1 0 2.074237 0.405409 -0.175860 3 1 0 1.147803 -0.856062 -0.908181 4 1 0 1.343804 -0.893779 0.854093 5 6 0 -0.079585 0.576865 0.060101 6 1 0 -0.199352 1.054498 1.042992 7 1 0 -0.148533 1.314046 -0.742335 8 8 0 -1.218070 -0.269470 -0.122721 9 1 0 -1.216511 -0.909596 0.608482 --------------------------------------------------------------------- Rotational constants (GHZ): 33.4811511 9.3742424 8.2421814 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 81.7289669703 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) = -154.071473354 A.U. after 10 cycles Convg = 0.7869D-08 -V/T = 2.0021 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 = 0.1625415119D-01 E2= -0.5385517034D-01 alpha-beta T2 = 0.1020013969D+00 E2= -0.3352554244D+00 beta-beta T2 = 0.1625415119D-01 E2= -0.5385517034D-01 ANorm= 0.1065133653D+01 E2 = -0.4429657650D+00 EUMP2 = -0.15451443911882D+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=5.31D-03 Max=2.93D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.50D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.21D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.58D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.15D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.56D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.79D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=4.63D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=5.96D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.46D-09 Max=1.58D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.58D-10 Max=3.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.41D-11 Max=3.73D-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 0.001948583 -0.016639913 0.000684689 2 1 -0.002444425 0.008507863 0.003373094 3 1 -0.000107866 0.001725550 -0.003559842 4 1 0.001160974 -0.000237009 0.003638790 5 6 -0.001248982 0.015073665 -0.009971547 6 1 -0.001230685 -0.006600759 0.009188425 7 1 -0.001911409 0.001637398 0.002594833 8 8 0.003631563 -0.003074325 -0.006256956 9 1 0.000202248 -0.000392469 0.000308516 ------------------------------------------------------------------- Cartesian Forces: Max 0.016639913 RMS 0.005881740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009050060 RMS 0.003109226 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 15 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00399 0.01778 0.05457 0.05860 0.06319 Eigenvalues --- 0.11744 0.13765 0.15264 0.16026 0.18016 Eigenvalues --- 0.18616 0.24917 0.32129 0.33569 0.34401 Eigenvalues --- 0.34738 0.35085 0.35936 0.39560 0.53354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.25308089D-03 EMin= 3.99337622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05224205 RMS(Int)= 0.00186622 Iteration 2 RMS(Cart)= 0.00199546 RMS(Int)= 0.00036265 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00036264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036264 Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00002988 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00003407 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00003715 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00003913 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00004036 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 0.00021 0.00000 -0.00033 -0.00033 2.06818 R2 2.06498 0.00137 0.00000 0.00141 0.00141 2.06639 R3 2.06802 -0.00170 0.00000 -0.00196 -0.00196 2.06606 R4 2.87389 0.00000 0.00000 0.00291 0.00291 2.87680 R5 2.07745 -0.00063 0.00000 -0.00095 -0.00095 2.07651 R6 2.06326 -0.00127 0.00000 -0.00142 -0.00142 2.06183 R7 2.70294 0.00643 0.00000 0.00452 0.00452 2.70745 R8 1.83646 -0.00052 0.00000 -0.00001 -0.00001 1.83645 A1 1.82157 0.00353 0.00000 0.04410 0.04362 1.86519 A2 1.94982 -0.00313 0.00000 -0.03877 -0.03936 1.91046 A3 1.94373 0.00170 0.00000 0.00636 0.00580 1.94952 A4 1.89143 0.00052 0.00000 0.00175 0.00187 1.89329 A5 1.87338 0.00142 0.00000 0.01576 0.01559 1.88897 A6 1.97492 -0.00328 0.00000 -0.02130 -0.02157 1.95334 A7 1.94480 -0.00216 0.00000 -0.00818 -0.00931 1.93549 A8 1.96138 -0.00324 0.00000 -0.02076 -0.02113 1.94026 A9 1.92743 0.00384 0.00000 0.02297 0.02277 1.95020 A10 1.93571 -0.00213 0.00000 -0.03596 -0.03670 1.89901 A11 1.85943 0.00495 0.00000 0.04638 0.04614 1.90557 A12 1.82896 -0.00058 0.00000 0.00057 0.00087 1.82983 A13 1.86743 -0.00019 0.00000 -0.00036 -0.00036 1.86707 D1 -1.37865 0.00905 0.00000 0.00000 -0.00001 -1.37866 D2 0.80621 0.00204 0.00000 -0.07012 -0.06974 0.73647 D3 2.84158 0.00177 0.00000 -0.06747 -0.06742 2.77415 D4 2.92082 0.00318 0.00000 -0.06461 -0.06493 2.85589 D5 -1.17751 -0.00383 0.00000 -0.13474 -0.13466 -1.31217 D6 0.85786 -0.00410 0.00000 -0.13208 -0.13234 0.72552 D7 0.83496 0.00356 0.00000 -0.06452 -0.06449 0.77047 D8 3.01982 -0.00345 0.00000 -0.13465 -0.13422 2.88560 D9 -1.22800 -0.00372 0.00000 -0.13199 -0.13190 -1.35990 D10 1.08145 0.00164 0.00000 0.02014 0.02067 1.10212 D11 -1.03307 -0.00099 0.00000 -0.01161 -0.01228 -1.04535 D12 -3.08573 -0.00053 0.00000 0.00799 0.00813 -3.07760 Item Value Threshold Converged? Maximum Force 0.006425 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.165905 0.001800 NO RMS Displacement 0.052306 0.001200 NO Predicted change in Energy=-1.238607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042627 0.072985 0.059454 2 1 0 -0.443658 -0.405612 0.958288 3 1 0 -0.222238 -0.613483 -0.772538 4 1 0 -0.587680 1.000974 -0.133133 5 6 0 1.457644 0.307236 0.168207 6 1 0 1.672504 1.193469 0.781296 7 1 0 1.960199 -0.555309 0.608547 8 8 0 2.064428 0.467468 -1.119751 9 1 0 1.679428 1.266272 -1.517372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094432 0.000000 3 H 1.093485 1.757269 0.000000 4 H 1.093314 1.786176 1.774502 0.000000 5 C 1.522338 2.178836 2.134181 2.180694 0.000000 6 H 2.172145 2.658294 3.044590 2.445745 1.098841 7 H 2.169693 2.433774 2.583372 3.076328 1.091076 8 O 2.446594 3.372092 2.553009 2.879534 1.432723 9 H 2.622172 3.664912 2.775715 2.669509 1.951951 6 7 8 9 6 H 0.000000 7 H 1.780685 0.000000 8 O 2.072356 2.010958 0.000000 9 H 2.299831 2.813631 0.971810 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 1.211645 -0.239499 -0.015654 2 1 0 2.071688 0.392479 -0.257958 3 1 0 1.116565 -0.969561 -0.824159 4 1 0 1.406002 -0.777589 0.916023 5 6 0 -0.077923 0.566686 0.052125 6 1 0 -0.155154 1.102827 1.008180 7 1 0 -0.133396 1.290440 -0.762460 8 8 0 -1.232758 -0.264424 -0.116122 9 1 0 -1.245968 -0.886324 0.630524 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9450143 9.2203511 8.1393431 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 81.5122449155 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) = -154.072666790 A.U. after 10 cycles Convg = 0.9873D-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 = 0.1626816734D-01 E2= -0.5385104979D-01 alpha-beta T2 = 0.1020912074D+00 E2= -0.3353279578D+00 beta-beta T2 = 0.1626816734D-01 E2= -0.5385104979D-01 ANorm= 0.1065188970D+01 E2 = -0.4430300573D+00 EUMP2 = -0.15451569684700D+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=2.85D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.68D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.48D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-06 Max=3.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.62D-07 Max=4.72D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.84D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.63D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.19D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.48D-09 Max=1.55D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.68D-10 Max=3.21D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.38D-11 Max=3.48D-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 0.000908955 -0.006638953 -0.001492199 2 1 -0.000556553 0.004276340 0.001737141 3 1 -0.000105499 0.000405862 -0.000203422 4 1 -0.000237071 0.000059754 0.000491021 5 6 0.000027309 0.005066725 -0.004671057 6 1 -0.000098721 -0.002831878 0.003794036 7 1 -0.000156083 0.000081276 0.000546754 8 8 0.000198450 -0.000392672 -0.000268896 9 1 0.000019212 -0.000026455 0.000066623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006638953 RMS 0.002275291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003750585 RMS 0.001049068 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 15 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.24D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.2633D+00 9.4035D-01 Trust test= 1.02D+00 RLast= 3.13D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.01740 0.05553 0.05871 0.06304 Eigenvalues --- 0.11685 0.13809 0.15404 0.16042 0.17990 Eigenvalues --- 0.18568 0.24972 0.32196 0.33539 0.34436 Eigenvalues --- 0.34734 0.35099 0.35965 0.39425 0.53344 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01731382D-05 EMin= 3.99263623D-03 Quartic linear search produced a step of 0.14199. Iteration 1 RMS(Cart)= 0.00876048 RMS(Int)= 0.00008099 Iteration 2 RMS(Cart)= 0.00005498 RMS(Int)= 0.00006168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006168 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000911 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06818 -0.00024 -0.00005 -0.00062 -0.00067 2.06751 R2 2.06639 -0.00008 0.00020 -0.00092 -0.00072 2.06567 R3 2.06606 0.00008 -0.00028 0.00085 0.00058 2.06664 R4 2.87680 0.00024 0.00041 0.00126 0.00167 2.87847 R5 2.07651 -0.00019 -0.00013 -0.00030 -0.00043 2.07608 R6 2.06183 0.00008 -0.00020 0.00080 0.00060 2.06243 R7 2.70745 0.00023 0.00064 -0.00210 -0.00146 2.70599 R8 1.83645 -0.00006 0.00000 -0.00010 -0.00010 1.83635 A1 1.86519 0.00146 0.00619 0.00063 0.00676 1.87195 A2 1.91046 -0.00129 -0.00559 -0.00155 -0.00725 1.90321 A3 1.94952 -0.00036 0.00082 -0.00463 -0.00390 1.94562 A4 1.89329 -0.00011 0.00027 0.00029 0.00056 1.89386 A5 1.88897 0.00086 0.00221 0.00234 0.00453 1.89350 A6 1.95334 -0.00043 -0.00306 0.00301 -0.00011 1.95323 A7 1.93549 -0.00057 -0.00132 -0.00170 -0.00321 1.93228 A8 1.94026 -0.00084 -0.00300 -0.00045 -0.00352 1.93674 A9 1.95020 0.00088 0.00323 0.00143 0.00463 1.95483 A10 1.89901 -0.00108 -0.00521 -0.00102 -0.00637 1.89264 A11 1.90557 0.00154 0.00655 0.00006 0.00659 1.91215 A12 1.82983 0.00010 0.00012 0.00182 0.00199 1.83182 A13 1.86707 -0.00007 -0.00005 -0.00030 -0.00036 1.86671 D1 -1.37866 0.00375 0.00000 0.00000 0.00000 -1.37866 D2 0.73647 0.00142 -0.00990 -0.00276 -0.01259 0.72387 D3 2.77415 0.00156 -0.00957 0.00013 -0.00944 2.76471 D4 2.85589 0.00164 -0.00922 0.00046 -0.00881 2.84708 D5 -1.31217 -0.00069 -0.01912 -0.00230 -0.02140 -1.33357 D6 0.72552 -0.00055 -0.01879 0.00058 -0.01824 0.70727 D7 0.77047 0.00148 -0.00916 -0.00323 -0.01238 0.75809 D8 2.88560 -0.00085 -0.01906 -0.00599 -0.02498 2.86062 D9 -1.35990 -0.00071 -0.01873 -0.00311 -0.02182 -1.38172 D10 1.10212 0.00049 0.00294 0.00220 0.00523 1.10735 D11 -1.04535 -0.00046 -0.00174 0.00335 0.00149 -1.04386 D12 -3.07760 0.00002 0.00115 0.00356 0.00474 -3.07287 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.026654 0.001800 NO RMS Displacement 0.008767 0.001200 NO Predicted change in Energy=-2.422431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043316 0.071037 0.057965 2 1 0 -0.437391 -0.410902 0.957660 3 1 0 -0.227799 -0.606269 -0.779950 4 1 0 -0.592653 0.999963 -0.119028 5 6 0 1.457301 0.309618 0.164896 6 1 0 1.667039 1.195234 0.780237 7 1 0 1.958286 -0.549549 0.614324 8 8 0 2.069057 0.463292 -1.120647 9 1 0 1.687477 1.261575 -1.522457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094080 0.000000 3 H 1.093105 1.761075 0.000000 4 H 1.093619 1.781546 1.774801 0.000000 5 C 1.523222 2.176576 2.138024 2.181628 0.000000 6 H 2.170440 2.653258 3.044669 2.439880 1.098613 7 H 2.168195 2.424122 2.593489 3.073448 1.091393 8 O 2.450532 3.371328 2.556479 2.894124 1.431950 9 H 2.628832 3.669227 2.776408 2.690176 1.950991 6 7 8 9 6 H 0.000000 7 H 1.776688 0.000000 8 O 2.076227 2.012024 0.000000 9 H 2.303741 2.814133 0.971757 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 1.213273 -0.240002 -0.016743 2 1 0 2.067610 0.395134 -0.269172 3 1 0 1.116802 -0.984542 -0.811244 4 1 0 1.420324 -0.759799 0.922908 5 6 0 -0.078620 0.564117 0.051176 6 1 0 -0.148879 1.106768 1.003828 7 1 0 -0.131001 1.288537 -0.763447 8 8 0 -1.235157 -0.263614 -0.115445 9 1 0 -1.251515 -0.881876 0.634085 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0520040 9.1920860 8.1213730 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 81.4824949751 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) = -154.072723658 A.U. after 9 cycles Convg = 0.6378D-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 = 0.1626569230D-01 E2= -0.5384446487D-01 alpha-beta T2 = 0.1020831513D+00 E2= -0.3353090803D+00 beta-beta T2 = 0.1626569230D-01 E2= -0.5384446487D-01 ANorm= 0.1065182865D+01 E2 = -0.4429980101D+00 EUMP2 = -0.15451572166800D+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=2.83D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.69D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.63D-07 Max=4.64D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.85D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.61D-08 Max=4.75D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.07D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-09 Max=1.52D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.68D-10 Max=3.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.35D-11 Max=3.47D-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 0.000921511 -0.004907356 -0.001202447 2 1 -0.000630903 0.003440409 0.001559562 3 1 -0.000035596 -0.000001796 -0.000010164 4 1 -0.000030754 -0.000012067 -0.000014190 5 6 -0.000333596 0.003678675 -0.003443655 6 1 0.000143575 -0.002161851 0.003151981 7 1 -0.000012431 -0.000010997 -0.000027780 8 8 -0.000036535 -0.000042682 0.000022801 9 1 0.000014729 0.000017666 -0.000036108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907356 RMS 0.001734028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002975655 RMS 0.000817008 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 15 out of 19 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 1 2 3 DE= -2.48D-05 DEPred=-2.42D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 5.19D-02 DXNew= 2.2633D+00 1.5573D-01 Trust test= 1.02D+00 RLast= 5.19D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00399 0.01710 0.05542 0.05865 0.06294 Eigenvalues --- 0.11678 0.13804 0.15399 0.16021 0.17993 Eigenvalues --- 0.18588 0.25018 0.32203 0.33588 0.34446 Eigenvalues --- 0.34738 0.35094 0.35966 0.39425 0.53359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.57098605D-07. DIIS coeffs: 1.00956 -0.00956 Iteration 1 RMS(Cart)= 0.00042307 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06751 -0.00001 -0.00001 0.00001 0.00000 2.06751 R2 2.06567 0.00001 -0.00001 0.00006 0.00005 2.06572 R3 2.06664 0.00001 0.00001 0.00000 0.00001 2.06665 R4 2.87847 -0.00001 0.00002 -0.00006 -0.00004 2.87843 R5 2.07608 0.00005 0.00000 0.00014 0.00014 2.07622 R6 2.06243 -0.00001 0.00001 -0.00002 -0.00002 2.06242 R7 2.70599 0.00000 -0.00001 0.00000 -0.00001 2.70598 R8 1.83635 0.00002 0.00000 0.00003 0.00003 1.83639 A1 1.87195 0.00107 0.00006 -0.00015 -0.00008 1.87187 A2 1.90321 -0.00097 -0.00007 0.00006 0.00000 1.90320 A3 1.94562 -0.00009 -0.00004 -0.00031 -0.00034 1.94528 A4 1.89386 -0.00003 0.00001 -0.00022 -0.00021 1.89364 A5 1.89350 0.00059 0.00004 0.00022 0.00026 1.89376 A6 1.95323 -0.00049 0.00000 0.00037 0.00037 1.95359 A7 1.93228 -0.00022 -0.00003 0.00034 0.00030 1.93258 A8 1.93674 -0.00051 -0.00003 -0.00028 -0.00031 1.93642 A9 1.95483 0.00045 0.00004 -0.00012 -0.00008 1.95475 A10 1.89264 -0.00089 -0.00006 0.00010 0.00003 1.89267 A11 1.91215 0.00110 0.00006 0.00026 0.00032 1.91248 A12 1.83182 0.00006 0.00002 -0.00031 -0.00029 1.83153 A13 1.86671 0.00006 0.00000 0.00042 0.00042 1.86713 D1 -1.37866 0.00298 0.00000 0.00000 0.00000 -1.37866 D2 0.72387 0.00137 -0.00012 0.00016 0.00004 0.72391 D3 2.76471 0.00140 -0.00009 -0.00048 -0.00057 2.76414 D4 2.84708 0.00135 -0.00008 0.00023 0.00015 2.84723 D5 -1.33357 -0.00025 -0.00020 0.00039 0.00018 -1.33338 D6 0.70727 -0.00022 -0.00017 -0.00026 -0.00043 0.70684 D7 0.75809 0.00131 -0.00012 0.00013 0.00001 0.75810 D8 2.86062 -0.00030 -0.00024 0.00029 0.00005 2.86067 D9 -1.38172 -0.00027 -0.00021 -0.00036 -0.00056 -1.38229 D10 1.10735 0.00039 0.00005 0.00116 0.00121 1.10855 D11 -1.04386 -0.00043 0.00001 0.00063 0.00064 -1.04321 D12 -3.07287 0.00005 0.00005 0.00056 0.00060 -3.07226 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.203670D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5232 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0986 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,8) 1.432 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.255 -DE/DX = 0.0011 ! ! A2 A(2,1,4) 109.0456 -DE/DX = -0.001 ! ! A3 A(2,1,5) 111.4759 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 108.5101 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.4893 -DE/DX = 0.0006 ! ! A6 A(4,1,5) 111.9116 -DE/DX = -0.0005 ! ! A7 A(1,5,6) 110.7114 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 110.9667 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 112.0036 -DE/DX = 0.0004 ! ! A10 A(6,5,7) 108.4401 -DE/DX = -0.0009 ! ! A11 A(6,5,8) 109.5584 -DE/DX = 0.0011 ! ! A12 A(7,5,8) 104.9553 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9547 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) -78.9915 -DE/DX = 0.003 ! ! D2 D(2,1,5,7) 41.4748 -DE/DX = 0.0014 ! ! D3 D(2,1,5,8) 158.4064 -DE/DX = 0.0014 ! ! D4 D(3,1,5,6) 163.1259 -DE/DX = 0.0014 ! ! D5 D(3,1,5,7) -76.4078 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) 40.5238 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) 43.4352 -DE/DX = 0.0013 ! ! D8 D(4,1,5,7) 163.9015 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) -79.1669 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 63.4463 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -59.8086 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) -176.0623 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01514574 RMS(Int)= 0.02347012 Iteration 2 RMS(Cart)= 0.00050655 RMS(Int)= 0.02346665 Iteration 3 RMS(Cart)= 0.00001368 RMS(Int)= 0.02346665 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.02346665 Iteration 1 RMS(Cart)= 0.00914676 RMS(Int)= 0.01396991 Iteration 2 RMS(Cart)= 0.00548805 RMS(Int)= 0.01555574 Iteration 3 RMS(Cart)= 0.00327595 RMS(Int)= 0.01773320 Iteration 4 RMS(Cart)= 0.00194948 RMS(Int)= 0.01932002 Iteration 5 RMS(Cart)= 0.00115798 RMS(Int)= 0.02033941 Iteration 6 RMS(Cart)= 0.00068709 RMS(Int)= 0.02096695 Iteration 7 RMS(Cart)= 0.00040742 RMS(Int)= 0.02134624 Iteration 8 RMS(Cart)= 0.00024149 RMS(Int)= 0.02157344 Iteration 9 RMS(Cart)= 0.00014311 RMS(Int)= 0.02170888 Iteration 10 RMS(Cart)= 0.00008480 RMS(Int)= 0.02178941 Iteration 11 RMS(Cart)= 0.00005024 RMS(Int)= 0.02183722 Iteration 12 RMS(Cart)= 0.00002976 RMS(Int)= 0.02186558 Iteration 13 RMS(Cart)= 0.00001763 RMS(Int)= 0.02188239 Iteration 14 RMS(Cart)= 0.00001045 RMS(Int)= 0.02189235 Iteration 15 RMS(Cart)= 0.00000619 RMS(Int)= 0.02189825 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.02190175 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.02190382 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.02190505 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.02190578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045082 0.095386 0.067925 2 1 0 -0.446592 -0.461178 0.920418 3 1 0 -0.201467 -0.581277 -0.776285 4 1 0 -0.601531 1.017802 -0.120612 5 6 0 1.459198 0.301618 0.189839 6 1 0 1.697128 1.225480 0.735390 7 1 0 1.966307 -0.559460 0.628609 8 8 0 2.048126 0.448850 -1.107084 9 1 0 1.661912 1.246779 -1.505199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094402 0.000000 3 H 1.093169 1.718519 0.000000 4 H 1.093633 1.815250 1.773981 0.000000 5 C 1.523238 2.178908 2.114405 2.203611 0.000000 6 H 2.181265 2.733968 3.025589 2.461646 1.098980 7 H 2.188351 2.432467 2.583301 3.105299 1.091391 8 O 2.426336 3.341038 2.496249 2.884011 1.431965 9 H 2.591189 3.639578 2.710219 2.663210 1.951302 6 7 8 9 6 H 0.000000 7 H 1.808278 0.000000 8 O 2.030041 2.008984 0.000000 9 H 2.240968 2.812169 0.971776 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 1.206449 -0.232628 -0.007478 2 1 0 2.053418 0.380014 -0.331562 3 1 0 1.081946 -0.949561 -0.823275 4 1 0 1.426045 -0.786849 0.909391 5 6 0 -0.080551 0.579281 0.061004 6 1 0 -0.211483 1.045957 1.047324 7 1 0 -0.153758 1.317479 -0.739521 8 8 0 -1.216750 -0.272337 -0.124258 9 1 0 -1.217559 -0.908263 0.610552 --------------------------------------------------------------------- Rotational constants (GHZ): 33.4044035 9.3586853 8.2367878 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 81.6893576051 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) = -154.069843309 A.U. after 10 cycles Convg = 0.7918D-08 -V/T = 2.0021 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 = 0.1625092157D-01 E2= -0.5384789651D-01 alpha-beta T2 = 0.1020638978D+00 E2= -0.3353289705D+00 beta-beta T2 = 0.1625092157D-01 E2= -0.5384789651D-01 ANorm= 0.1065159960D+01 E2 = -0.4430247635D+00 EUMP2 = -0.15451286807234D+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=5.32D-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=9.87D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.10D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.15D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.53D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.25D-06 Max=3.55D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.61D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.88D-07 Max=1.93D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.79D-08 Max=4.81D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.86D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.58D-09 Max=1.57D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.79D-10 Max=3.08D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.68D-11 Max=3.78D-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 0.002235466 -0.017963991 -0.001270659 2 1 -0.002757692 0.009438967 0.005140918 3 1 -0.000127457 0.002147298 -0.003410390 4 1 0.001103778 -0.000488782 0.003574460 5 6 -0.001322106 0.015769420 -0.011718092 6 1 -0.001276081 -0.006880006 0.010921874 7 1 -0.001835265 0.001749759 0.002537375 8 8 0.003828317 -0.003386028 -0.006098389 9 1 0.000151040 -0.000386638 0.000322903 ------------------------------------------------------------------- Cartesian Forces: Max 0.017963991 RMS 0.006427313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010323264 RMS 0.003393346 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 16 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00399 0.01695 0.05432 0.05855 0.06302 Eigenvalues --- 0.11710 0.13775 0.15225 0.16034 0.18018 Eigenvalues --- 0.18638 0.24926 0.32171 0.33594 0.34452 Eigenvalues --- 0.34735 0.35100 0.35958 0.39499 0.53359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37597942D-03 EMin= 3.98691703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05603680 RMS(Int)= 0.00210193 Iteration 2 RMS(Cart)= 0.00225400 RMS(Int)= 0.00040853 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00040852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040852 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00003274 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00003647 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00004159 Iteration 4 RMS(Cart)= 0.00000462 RMS(Int)= 0.00004533 Iteration 5 RMS(Cart)= 0.00000275 RMS(Int)= 0.00004774 Iteration 6 RMS(Cart)= 0.00000164 RMS(Int)= 0.00004924 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06812 0.00022 0.00000 -0.00067 -0.00067 2.06745 R2 2.06579 0.00132 0.00000 0.00117 0.00117 2.06696 R3 2.06667 -0.00159 0.00000 -0.00122 -0.00122 2.06545 R4 2.87850 0.00016 0.00000 0.00371 0.00371 2.88221 R5 2.07677 -0.00064 0.00000 -0.00042 -0.00042 2.07635 R6 2.06243 -0.00121 0.00000 -0.00100 -0.00100 2.06143 R7 2.70602 0.00648 0.00000 0.00428 0.00428 2.71030 R8 1.83639 -0.00051 0.00000 0.00011 0.00011 1.83650 A1 1.80728 0.00412 0.00000 0.04484 0.04444 1.85171 A2 1.95687 -0.00346 0.00000 -0.04049 -0.04116 1.91571 A3 1.94853 0.00165 0.00000 0.00247 0.00189 1.95042 A4 1.89248 0.00049 0.00000 0.00046 0.00058 1.89306 A5 1.86178 0.00161 0.00000 0.01857 0.01843 1.88021 A6 1.98458 -0.00340 0.00000 -0.01644 -0.01677 1.96781 A7 1.94696 -0.00224 0.00000 -0.00721 -0.00854 1.93841 A8 1.96516 -0.00337 0.00000 -0.02343 -0.02383 1.94133 A9 1.92579 0.00418 0.00000 0.02520 0.02494 1.95073 A10 1.94237 -0.00246 0.00000 -0.03734 -0.03818 1.90419 A11 1.84848 0.00539 0.00000 0.05003 0.04971 1.89818 A12 1.82775 -0.00067 0.00000 -0.00096 -0.00061 1.82715 A13 1.86713 -0.00023 0.00000 0.00076 0.00076 1.86789 D1 -1.55318 0.01032 0.00000 0.00000 -0.00001 -1.55319 D2 0.64522 0.00257 0.00000 -0.07434 -0.07393 0.57129 D3 2.68037 0.00236 0.00000 -0.07373 -0.07371 2.60665 D4 2.76731 0.00377 0.00000 -0.06444 -0.06473 2.70258 D5 -1.31748 -0.00399 0.00000 -0.13878 -0.13865 -1.45612 D6 0.71767 -0.00420 0.00000 -0.13817 -0.13843 0.57924 D7 0.68216 0.00409 0.00000 -0.06779 -0.06774 0.61443 D8 2.88056 -0.00366 0.00000 -0.14212 -0.14165 2.73891 D9 -1.36747 -0.00387 0.00000 -0.14151 -0.14144 -1.50891 D10 1.08892 0.00170 0.00000 0.02286 0.02350 1.11242 D11 -1.02061 -0.00117 0.00000 -0.01255 -0.01334 -1.03395 D12 -3.07534 -0.00049 0.00000 0.00781 0.00796 -3.06738 Item Value Threshold Converged? Maximum Force 0.006480 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.176109 0.001800 NO RMS Displacement 0.056141 0.001200 NO Predicted change in Energy=-1.321802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047088 0.082415 0.066066 2 1 0 -0.427228 -0.502090 0.909150 3 1 0 -0.223072 -0.523885 -0.827134 4 1 0 -0.617338 1.010155 -0.027420 5 6 0 1.455140 0.322080 0.176121 6 1 0 1.668211 1.240317 0.740659 7 1 0 1.954846 -0.518382 0.659744 8 8 0 2.074110 0.419738 -1.113976 9 1 0 1.700421 1.203652 -1.550211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094049 0.000000 3 H 1.093790 1.748380 0.000000 4 H 1.092989 1.788907 1.774335 0.000000 5 C 1.525201 2.181719 2.130392 2.193180 0.000000 6 H 2.176709 2.730428 3.024456 2.422118 1.098755 7 H 2.172821 2.395151 2.637075 3.069976 1.090860 8 O 2.450667 3.346565 2.499949 2.961940 1.434228 9 H 2.631219 3.672179 2.684595 2.779989 1.953856 6 7 8 9 6 H 0.000000 7 H 1.783740 0.000000 8 O 2.068278 2.010069 0.000000 9 H 2.291390 2.813190 0.971836 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 1.215172 -0.236587 -0.013290 2 1 0 2.041262 0.356930 -0.416100 3 1 0 1.060705 -1.058784 -0.717924 4 1 0 1.500422 -0.658476 0.953802 5 6 0 -0.079018 0.567741 0.052802 6 1 0 -0.165271 1.099047 1.010683 7 1 0 -0.137265 1.290054 -0.762579 8 8 0 -1.233100 -0.266615 -0.117362 9 1 0 -1.251981 -0.882770 0.633945 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9229050 9.1875396 8.1193955 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 81.4424733475 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) = -154.071194562 A.U. after 10 cycles Convg = 0.9289D-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 = 0.1625716492D-01 E2= -0.5382589610D-01 alpha-beta T2 = 0.1021408860D+00 E2= -0.3353703943D+00 beta-beta T2 = 0.1625716492D-01 E2= -0.5382589610D-01 ANorm= 0.1065201960D+01 E2 = -0.4430221865D+00 EUMP2 = -0.15451421674840D+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=2.67D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.92D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.16D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-06 Max=3.44D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.79D-07 Max=4.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.95D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.83D-08 Max=4.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.81D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.57D-09 Max=1.51D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.37D-11 Max=3.27D-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 0.000639581 -0.007915108 -0.002590398 2 1 -0.001004203 0.005017186 0.002886878 3 1 -0.000082189 0.000492073 -0.000242935 4 1 0.000205214 0.000016769 0.000664217 5 6 0.000148534 0.005785400 -0.006092071 6 1 -0.000142863 -0.003328193 0.004723557 7 1 -0.000064732 0.000340049 0.000616125 8 8 0.000321364 -0.000333890 -0.000181357 9 1 -0.000020704 -0.000074287 0.000215983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007915108 RMS 0.002788133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004699275 RMS 0.001312722 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 16 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-03 DEPred=-1.32D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.2633D+00 9.8795D-01 Trust test= 1.02D+00 RLast= 3.29D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.01634 0.05515 0.05859 0.06368 Eigenvalues --- 0.11680 0.13779 0.15351 0.16015 0.17977 Eigenvalues --- 0.18605 0.24924 0.32316 0.33502 0.34453 Eigenvalues --- 0.34734 0.35086 0.35972 0.39480 0.53336 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57786094D-05 EMin= 3.98645382D-03 Quartic linear search produced a step of 0.17269. Iteration 1 RMS(Cart)= 0.01067421 RMS(Int)= 0.00012080 Iteration 2 RMS(Cart)= 0.00008606 RMS(Int)= 0.00008658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008658 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001294 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001411 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06745 -0.00011 -0.00012 -0.00036 -0.00047 2.06698 R2 2.06696 -0.00006 0.00020 -0.00113 -0.00093 2.06604 R3 2.06545 -0.00015 -0.00021 0.00034 0.00013 2.06558 R4 2.88221 0.00056 0.00064 0.00237 0.00301 2.88522 R5 2.07635 -0.00038 -0.00007 -0.00088 -0.00095 2.07539 R6 2.06143 -0.00002 -0.00017 0.00057 0.00040 2.06182 R7 2.71030 0.00007 0.00074 -0.00306 -0.00232 2.70798 R8 1.83650 -0.00015 0.00002 -0.00023 -0.00021 1.83629 A1 1.85171 0.00179 0.00767 0.00190 0.00950 1.86121 A2 1.91571 -0.00148 -0.00711 -0.00148 -0.00876 1.90695 A3 1.95042 0.00002 0.00033 -0.00196 -0.00177 1.94866 A4 1.89306 0.00013 0.00010 0.00151 0.00164 1.89470 A5 1.88021 0.00104 0.00318 0.00265 0.00581 1.88602 A6 1.96781 -0.00123 -0.00290 -0.00216 -0.00514 1.96267 A7 1.93841 -0.00075 -0.00148 -0.00335 -0.00509 1.93333 A8 1.94133 -0.00081 -0.00412 0.00253 -0.00168 1.93964 A9 1.95073 0.00123 0.00431 0.00151 0.00577 1.95650 A10 1.90419 -0.00139 -0.00659 -0.00156 -0.00834 1.89585 A11 1.89818 0.00174 0.00858 -0.00169 0.00686 1.90504 A12 1.82715 0.00003 -0.00010 0.00277 0.00273 1.82988 A13 1.86789 -0.00032 0.00013 -0.00165 -0.00151 1.86638 D1 -1.55319 0.00470 0.00000 0.00000 0.00000 -1.55319 D2 0.57129 0.00185 -0.01277 -0.00257 -0.01525 0.55605 D3 2.60665 0.00214 -0.01273 0.00348 -0.00924 2.59742 D4 2.70258 0.00190 -0.01118 -0.00282 -0.01406 2.68852 D5 -1.45612 -0.00095 -0.02394 -0.00538 -0.02930 -1.48542 D6 0.57924 -0.00066 -0.02391 0.00066 -0.02330 0.55595 D7 0.61443 0.00180 -0.01170 -0.00514 -0.01681 0.59761 D8 2.73891 -0.00105 -0.02446 -0.00771 -0.03206 2.70685 D9 -1.50891 -0.00076 -0.02443 -0.00166 -0.02605 -1.53496 D10 1.11242 0.00047 0.00406 0.00087 0.00505 1.11747 D11 -1.03395 -0.00061 -0.00230 0.00528 0.00281 -1.03114 D12 -3.06738 0.00018 0.00137 0.00644 0.00786 -3.05953 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.033588 0.001800 NO RMS Displacement 0.010684 0.001200 NO Predicted change in Energy=-3.632553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048213 0.078926 0.064091 2 1 0 -0.422813 -0.508193 0.907514 3 1 0 -0.231410 -0.513991 -0.836015 4 1 0 -0.618450 1.008530 -0.009646 5 6 0 1.454952 0.323888 0.171733 6 1 0 1.660348 1.242358 0.737755 7 1 0 1.954903 -0.509840 0.667093 8 8 0 2.079849 0.414763 -1.114633 9 1 0 1.708834 1.197559 -1.554891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093799 0.000000 3 H 1.093300 1.754013 0.000000 4 H 1.093055 1.783229 1.775037 0.000000 5 C 1.526794 2.181682 2.135748 2.191034 0.000000 6 H 2.174070 2.726317 3.023287 2.409606 1.098251 7 H 2.173184 2.389840 2.653171 3.063587 1.091070 8 O 2.455774 3.347274 2.506418 2.975629 1.433001 9 H 2.638117 3.676540 2.685281 2.799958 1.951663 6 7 8 9 6 H 0.000000 7 H 1.778188 0.000000 8 O 2.071771 2.011231 0.000000 9 H 2.293597 2.813001 0.971724 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 1.217503 -0.237225 -0.014966 2 1 0 2.038186 0.356608 -0.427563 3 1 0 1.063182 -1.075940 -0.699106 4 1 0 1.513649 -0.633345 0.959793 5 6 0 -0.080127 0.564570 0.051221 6 1 0 -0.157839 1.101645 1.006033 7 1 0 -0.136378 1.289734 -0.762049 8 8 0 -1.236003 -0.265661 -0.116586 9 1 0 -1.257026 -0.877486 0.638050 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0648914 9.1525206 8.0964929 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 81.4082548038 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) = -154.071291833 A.U. after 9 cycles Convg = 0.9541D-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 = 0.1625212614D-01 E2= -0.5381403433D-01 alpha-beta T2 = 0.1021212326D+00 E2= -0.3353337042D+00 beta-beta T2 = 0.1625212614D-01 E2= -0.5381403433D-01 ANorm= 0.1065188004D+01 E2 = -0.4429617729D+00 EUMP2 = -0.15451425360573D+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=2.64D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.96D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.17D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.75D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.13D-06 Max=3.43D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-07 Max=4.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-07 Max=1.99D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.79D-08 Max=4.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=6.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.56D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.83D-10 Max=3.20D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.39D-11 Max=3.34D-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 0.001049640 -0.005771517 -0.002065341 2 1 -0.000830262 0.004002707 0.002409417 3 1 -0.000068941 -0.000012908 -0.000036127 4 1 0.000040423 -0.000006007 -0.000024161 5 6 -0.000369237 0.004239501 -0.004255621 6 1 0.000188719 -0.002443320 0.004049753 7 1 0.000025037 0.000014546 -0.000040489 8 8 -0.000059984 -0.000014926 -0.000003039 9 1 0.000024606 -0.000008077 -0.000034393 ------------------------------------------------------------------- Cartesian Forces: Max 0.005771517 RMS 0.002106750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003686033 RMS 0.001011597 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 16 out of 19 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 1 2 3 DE= -3.69D-05 DEPred=-3.63D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 6.66D-02 DXNew= 2.2633D+00 1.9988D-01 Trust test= 1.01D+00 RLast= 6.66D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00399 0.01577 0.05525 0.05870 0.06405 Eigenvalues --- 0.11741 0.13749 0.15381 0.16035 0.17954 Eigenvalues --- 0.18638 0.25095 0.32299 0.33543 0.34455 Eigenvalues --- 0.34729 0.35080 0.35973 0.39464 0.53338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21703759D-06. DIIS coeffs: 0.99020 0.00980 Iteration 1 RMS(Cart)= 0.00038813 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06698 -0.00001 0.00000 -0.00003 -0.00002 2.06696 R2 2.06604 0.00005 0.00001 0.00012 0.00013 2.06616 R3 2.06558 -0.00002 0.00000 -0.00005 -0.00005 2.06552 R4 2.88522 0.00008 -0.00003 0.00020 0.00018 2.88540 R5 2.07539 0.00008 0.00001 0.00020 0.00021 2.07561 R6 2.06182 -0.00002 0.00000 -0.00003 -0.00003 2.06179 R7 2.70798 0.00002 0.00002 0.00005 0.00007 2.70805 R8 1.83629 0.00000 0.00000 -0.00001 -0.00001 1.83629 A1 1.86121 0.00130 -0.00009 0.00003 -0.00006 1.86115 A2 1.90695 -0.00115 0.00009 0.00006 0.00015 1.90709 A3 1.94866 -0.00004 0.00002 0.00022 0.00024 1.94890 A4 1.89470 -0.00002 -0.00002 -0.00025 -0.00027 1.89443 A5 1.88602 0.00077 -0.00006 0.00047 0.00041 1.88643 A6 1.96267 -0.00072 0.00005 -0.00051 -0.00046 1.96221 A7 1.93333 -0.00022 0.00005 0.00057 0.00062 1.93394 A8 1.93964 -0.00057 0.00002 0.00015 0.00017 1.93981 A9 1.95650 0.00049 -0.00006 -0.00050 -0.00055 1.95595 A10 1.89585 -0.00113 0.00008 -0.00017 -0.00009 1.89576 A11 1.90504 0.00135 -0.00007 0.00031 0.00024 1.90528 A12 1.82988 0.00007 -0.00003 -0.00040 -0.00043 1.82945 A13 1.86638 0.00008 0.00001 0.00050 0.00052 1.86690 D1 -1.55319 0.00369 0.00000 0.00000 0.00000 -1.55319 D2 0.55605 0.00172 0.00015 0.00027 0.00042 0.55647 D3 2.59742 0.00176 0.00009 -0.00045 -0.00036 2.59706 D4 2.68852 0.00165 0.00014 -0.00045 -0.00031 2.68821 D5 -1.48542 -0.00031 0.00029 -0.00018 0.00011 -1.48532 D6 0.55595 -0.00028 0.00023 -0.00090 -0.00067 0.55527 D7 0.59761 0.00160 0.00016 -0.00013 0.00003 0.59765 D8 2.70685 -0.00036 0.00031 0.00014 0.00045 2.70731 D9 -1.53496 -0.00033 0.00026 -0.00059 -0.00033 -1.53529 D10 1.11747 0.00046 -0.00005 0.00044 0.00039 1.11786 D11 -1.03114 -0.00055 -0.00003 -0.00017 -0.00020 -1.03134 D12 -3.05953 0.00009 -0.00008 0.00010 0.00002 -3.05951 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.249827D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5268 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0983 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(5,8) 1.433 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6396 -DE/DX = 0.0013 ! ! A2 A(2,1,4) 109.26 -DE/DX = -0.0012 ! ! A3 A(2,1,5) 111.6498 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5582 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0607 -DE/DX = 0.0008 ! ! A6 A(4,1,5) 112.4528 -DE/DX = -0.0007 ! ! A7 A(1,5,6) 110.7714 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.1332 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 112.0994 -DE/DX = 0.0005 ! ! A10 A(6,5,7) 108.6243 -DE/DX = -0.0011 ! ! A11 A(6,5,8) 109.1509 -DE/DX = 0.0014 ! ! A12 A(7,5,8) 104.8444 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9356 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) -88.9914 -DE/DX = 0.0037 ! ! D2 D(2,1,5,7) 31.8591 -DE/DX = 0.0017 ! ! D3 D(2,1,5,8) 148.8209 -DE/DX = 0.0018 ! ! D4 D(3,1,5,6) 154.041 -DE/DX = 0.0016 ! ! D5 D(3,1,5,7) -85.1085 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) 31.8533 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 34.2407 -DE/DX = 0.0016 ! ! D8 D(4,1,5,7) 155.0913 -DE/DX = -0.0004 ! ! D9 D(4,1,5,8) -87.9469 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 64.0263 -DE/DX = 0.0005 ! ! D11 D(6,5,8,9) -59.08 -DE/DX = -0.0006 ! ! D12 D(7,5,8,9) -175.2979 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01558881 RMS(Int)= 0.02345364 Iteration 2 RMS(Cart)= 0.00049020 RMS(Int)= 0.02345020 Iteration 3 RMS(Cart)= 0.00001368 RMS(Int)= 0.02345020 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.02345020 Iteration 1 RMS(Cart)= 0.00939759 RMS(Int)= 0.01393914 Iteration 2 RMS(Cart)= 0.00562832 RMS(Int)= 0.01552232 Iteration 3 RMS(Cart)= 0.00335367 RMS(Int)= 0.01769241 Iteration 4 RMS(Cart)= 0.00199224 RMS(Int)= 0.01927091 Iteration 5 RMS(Cart)= 0.00118135 RMS(Int)= 0.02028316 Iteration 6 RMS(Cart)= 0.00069976 RMS(Int)= 0.02090521 Iteration 7 RMS(Cart)= 0.00041424 RMS(Int)= 0.02128054 Iteration 8 RMS(Cart)= 0.00024512 RMS(Int)= 0.02150498 Iteration 9 RMS(Cart)= 0.00014502 RMS(Int)= 0.02163855 Iteration 10 RMS(Cart)= 0.00008579 RMS(Int)= 0.02171784 Iteration 11 RMS(Cart)= 0.00005074 RMS(Int)= 0.02176483 Iteration 12 RMS(Cart)= 0.00003001 RMS(Int)= 0.02179265 Iteration 13 RMS(Cart)= 0.00001775 RMS(Int)= 0.02180912 Iteration 14 RMS(Cart)= 0.00001050 RMS(Int)= 0.02181886 Iteration 15 RMS(Cart)= 0.00000621 RMS(Int)= 0.02182463 Iteration 16 RMS(Cart)= 0.00000367 RMS(Int)= 0.02182804 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.02183006 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.02183125 Iteration 19 RMS(Cart)= 0.00000076 RMS(Int)= 0.02183195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049476 0.101629 0.076411 2 1 0 -0.432515 -0.555030 0.863285 3 1 0 -0.201632 -0.489632 -0.830673 4 1 0 -0.628210 1.024771 -0.010862 5 6 0 1.457265 0.316916 0.198340 6 1 0 1.691496 1.270061 0.692008 7 1 0 1.965664 -0.518373 0.682323 8 8 0 2.056635 0.401031 -1.100641 9 1 0 1.678773 1.182627 -1.537191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094117 0.000000 3 H 1.093408 1.710870 0.000000 4 H 1.093041 1.816095 1.774112 0.000000 5 C 1.526920 2.184882 2.112185 2.212245 0.000000 6 H 2.185218 2.805658 2.999835 2.436233 1.098662 7 H 2.193701 2.405276 2.643322 3.096769 1.091062 8 O 2.431213 3.311635 2.442526 2.963960 1.433064 9 H 2.599829 3.638582 2.613721 2.770698 1.952073 6 7 8 9 6 H 0.000000 7 H 1.809353 0.000000 8 O 2.025372 2.008119 0.000000 9 H 2.230950 2.811041 0.971724 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 1.211184 -0.227782 -0.006159 2 1 0 2.018266 0.332579 -0.487519 3 1 0 1.026650 -1.043707 -0.710258 4 1 0 1.519083 -0.658574 0.950060 5 6 0 -0.082444 0.580741 0.059421 6 1 0 -0.220935 1.043883 1.046020 7 1 0 -0.161414 1.317369 -0.741554 8 8 0 -1.216690 -0.275674 -0.124182 9 1 0 -1.220577 -0.903913 0.617134 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3777766 9.3228598 8.2170068 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 81.6227965175 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) = -154.068070920 A.U. after 10 cycles Convg = 0.7912D-08 -V/T = 2.0021 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 = 0.1624127263D-01 E2= -0.5382611111D-01 alpha-beta T2 = 0.1021206843D+00 E2= -0.3353810819D+00 beta-beta T2 = 0.1624127263D-01 E2= -0.5382611111D-01 ANorm= 0.1065177558D+01 E2 = -0.4430333041D+00 EUMP2 = -0.15451110422388D+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=5.32D-03 Max=2.61D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.05D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.73D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-06 Max=3.71D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.85D-07 Max=5.07D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=2.02D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.06D-08 Max=4.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=7.27D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-10 Max=2.97D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.76D-11 Max=3.69D-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 0.002409576 -0.017815192 -0.003395129 2 1 -0.002868303 0.009437729 0.006776501 3 1 -0.000208218 0.002574360 -0.003175859 4 1 0.001055249 -0.000770103 0.003539164 5 6 -0.001363857 0.015417050 -0.012765167 6 1 -0.001410425 -0.006632407 0.012047764 7 1 -0.001744239 0.001895906 0.002492235 8 8 0.004027648 -0.003721731 -0.005878744 9 1 0.000102570 -0.000385611 0.000359237 ------------------------------------------------------------------- Cartesian Forces: Max 0.017815192 RMS 0.006611754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011021086 RMS 0.003552715 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00399 0.01566 0.05394 0.05860 0.06423 Eigenvalues --- 0.11765 0.13720 0.15194 0.16044 0.17974 Eigenvalues --- 0.18683 0.24998 0.32259 0.33553 0.34457 Eigenvalues --- 0.34725 0.35084 0.35964 0.39532 0.53338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.58532978D-03 EMin= 3.98509038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06079952 RMS(Int)= 0.00250543 Iteration 2 RMS(Cart)= 0.00266050 RMS(Int)= 0.00046444 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00046442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046442 Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00003489 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00003887 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00004431 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00004829 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00005085 Iteration 6 RMS(Cart)= 0.00000178 RMS(Int)= 0.00005243 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005339 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 0.00021 0.00000 -0.00091 -0.00091 2.06667 R2 2.06624 0.00127 0.00000 0.00105 0.00105 2.06729 R3 2.06555 -0.00149 0.00000 -0.00132 -0.00132 2.06423 R4 2.88546 0.00024 0.00000 0.00672 0.00672 2.89218 R5 2.07617 -0.00064 0.00000 -0.00023 -0.00023 2.07594 R6 2.06181 -0.00116 0.00000 -0.00088 -0.00088 2.06093 R7 2.70810 0.00649 0.00000 0.00368 0.00368 2.71178 R8 1.83629 -0.00051 0.00000 -0.00015 -0.00015 1.83614 A1 1.79607 0.00448 0.00000 0.04828 0.04772 1.84378 A2 1.95945 -0.00357 0.00000 -0.04291 -0.04378 1.91567 A3 1.95266 0.00146 0.00000 0.00357 0.00280 1.95547 A4 1.89313 0.00044 0.00000 0.00042 0.00061 1.89374 A5 1.85439 0.00177 0.00000 0.02359 0.02341 1.87780 A6 1.99300 -0.00339 0.00000 -0.02106 -0.02148 1.97152 A7 1.94828 -0.00240 0.00000 -0.00804 -0.00947 1.93880 A8 1.96849 -0.00336 0.00000 -0.02103 -0.02148 1.94701 A9 1.92688 0.00444 0.00000 0.02618 0.02590 1.95279 A10 1.94498 -0.00262 0.00000 -0.04116 -0.04203 1.90295 A11 1.84129 0.00565 0.00000 0.05294 0.05261 1.89390 A12 1.82568 -0.00077 0.00000 -0.00195 -0.00158 1.82410 A13 1.86690 -0.00030 0.00000 0.00058 0.00058 1.86748 D1 -1.72772 0.01102 0.00000 0.00000 -0.00001 -1.72772 D2 0.47790 0.00283 0.00000 -0.07893 -0.07850 0.39940 D3 2.51325 0.00268 0.00000 -0.07736 -0.07733 2.43592 D4 2.60807 0.00409 0.00000 -0.07139 -0.07175 2.53632 D5 -1.46950 -0.00409 0.00000 -0.15032 -0.15025 -1.61974 D6 0.56585 -0.00425 0.00000 -0.14875 -0.14908 0.41677 D7 0.52215 0.00434 0.00000 -0.07557 -0.07546 0.44668 D8 2.72776 -0.00385 0.00000 -0.15450 -0.15395 2.57381 D9 -1.52007 -0.00400 0.00000 -0.15293 -0.15279 -1.67286 D10 1.09841 0.00167 0.00000 0.02079 0.02150 1.11991 D11 -1.00899 -0.00125 0.00000 -0.01546 -0.01634 -1.02533 D12 -3.06253 -0.00043 0.00000 0.00853 0.00871 -3.05383 Item Value Threshold Converged? Maximum Force 0.006489 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.188867 0.001800 NO RMS Displacement 0.060936 0.001200 NO Predicted change in Energy=-1.462127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052328 0.087577 0.071665 2 1 0 -0.412966 -0.595621 0.845758 3 1 0 -0.233745 -0.421947 -0.879243 4 1 0 -0.639589 1.008463 0.089082 5 6 0 1.453513 0.337610 0.182490 6 1 0 1.659834 1.286264 0.696573 7 1 0 1.955984 -0.471441 0.713867 8 8 0 2.086568 0.369970 -1.104931 9 1 0 1.720729 1.133124 -1.582261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093636 0.000000 3 H 1.093962 1.742961 0.000000 4 H 1.092341 1.788016 1.774383 0.000000 5 C 1.530475 2.189654 2.133317 2.199964 0.000000 6 H 2.181481 2.803613 2.997803 2.394486 1.098542 7 H 2.181340 2.375866 2.708388 3.052453 1.090597 8 O 2.457438 3.314396 2.462097 3.043891 1.435012 9 H 2.640525 3.665582 2.594696 2.894828 1.954123 6 7 8 9 6 H 0.000000 7 H 1.782563 0.000000 8 O 2.065699 2.008245 0.000000 9 H 2.284786 2.811082 0.971642 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 1.220631 -0.233055 -0.012542 2 1 0 2.000286 0.293969 -0.569699 3 1 0 1.019342 -1.146714 -0.579520 4 1 0 1.596884 -0.513070 0.973985 5 6 0 -0.081656 0.568454 0.050594 6 1 0 -0.172845 1.099528 1.007903 7 1 0 -0.147786 1.290303 -0.764245 8 8 0 -1.234309 -0.269722 -0.117069 9 1 0 -1.255258 -0.878637 0.639814 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9159756 9.1397273 8.0846826 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 81.3429804046 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) = -154.069647540 A.U. after 10 cycles Convg = 0.9452D-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 = 0.1624021458D-01 E2= -0.5378363053D-01 alpha-beta T2 = 0.1021872720D+00 E2= -0.3353853357D+00 beta-beta T2 = 0.1624021458D-01 E2= -0.5378363053D-01 ANorm= 0.1065207821D+01 E2 = -0.4429525968D+00 EUMP2 = -0.15451260013691D+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=2.40D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.43D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.78D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=3.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.92D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.82D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.99D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.63D-09 Max=1.51D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.91D-10 Max=2.92D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.33D-11 Max=3.07D-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 0.001270637 -0.007440675 -0.003541263 2 1 -0.000858899 0.004738736 0.003681912 3 1 -0.000040132 0.000670108 -0.000177749 4 1 0.000000066 -0.000012778 0.000717333 5 6 -0.000093033 0.005445745 -0.006576428 6 1 -0.000310619 -0.003150026 0.005071586 7 1 -0.000268251 0.000278277 0.000693846 8 8 0.000363999 -0.000564394 -0.000040966 9 1 -0.000063769 0.000035007 0.000171728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007440675 RMS 0.002835216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004877457 RMS 0.001362957 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.46D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.2633D+00 1.0677D+00 Trust test= 1.02D+00 RLast= 3.56D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01502 0.05506 0.05845 0.06452 Eigenvalues --- 0.11713 0.13755 0.15371 0.16036 0.17943 Eigenvalues --- 0.18629 0.24994 0.32253 0.33511 0.34516 Eigenvalues --- 0.34728 0.35088 0.35971 0.39606 0.53332 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.88790734D-05 EMin= 3.98420722D-03 Quartic linear search produced a step of 0.20911. Iteration 1 RMS(Cart)= 0.01413799 RMS(Int)= 0.00018862 Iteration 2 RMS(Cart)= 0.00014483 RMS(Int)= 0.00012523 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012523 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00001814 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001977 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002083 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 -0.00007 -0.00019 -0.00015 -0.00034 2.06633 R2 2.06729 -0.00015 0.00022 -0.00142 -0.00120 2.06609 R3 2.06423 0.00000 -0.00028 0.00083 0.00055 2.06478 R4 2.89218 -0.00008 0.00141 0.00020 0.00160 2.89378 R5 2.07594 -0.00041 -0.00005 -0.00088 -0.00093 2.07501 R6 2.06093 0.00001 -0.00018 0.00075 0.00057 2.06150 R7 2.71178 0.00000 0.00077 -0.00383 -0.00306 2.70872 R8 1.83614 -0.00003 -0.00003 -0.00001 -0.00004 1.83610 A1 1.84378 0.00201 0.00998 0.00224 0.01211 1.85589 A2 1.91567 -0.00149 -0.00916 -0.00149 -0.01092 1.90475 A3 1.95547 -0.00035 0.00059 -0.00487 -0.00450 1.95097 A4 1.89374 0.00006 0.00013 0.00111 0.00128 1.89502 A5 1.87780 0.00101 0.00489 0.00274 0.00760 1.88540 A6 1.97152 -0.00095 -0.00449 0.00068 -0.00395 1.96756 A7 1.93880 -0.00086 -0.00198 -0.00324 -0.00559 1.93321 A8 1.94701 -0.00109 -0.00449 0.00020 -0.00443 1.94258 A9 1.95279 0.00140 0.00542 0.00240 0.00776 1.96055 A10 1.90295 -0.00130 -0.00879 -0.00093 -0.00997 1.89298 A11 1.89390 0.00186 0.01100 -0.00140 0.00955 1.90345 A12 1.82410 0.00008 -0.00033 0.00324 0.00300 1.82709 A13 1.86748 -0.00033 0.00012 -0.00164 -0.00152 1.86596 D1 -1.72772 0.00488 0.00000 0.00000 0.00000 -1.72773 D2 0.39940 0.00183 -0.01642 -0.00333 -0.01963 0.37977 D3 2.43592 0.00213 -0.01617 0.00241 -0.01375 2.42217 D4 2.53632 0.00203 -0.01500 -0.00170 -0.01680 2.51952 D5 -1.61974 -0.00102 -0.03142 -0.00503 -0.03642 -1.65616 D6 0.41677 -0.00072 -0.03117 0.00071 -0.03054 0.38623 D7 0.44668 0.00186 -0.01578 -0.00533 -0.02107 0.42561 D8 2.57381 -0.00118 -0.03219 -0.00866 -0.04070 2.53311 D9 -1.67286 -0.00089 -0.03195 -0.00292 -0.03482 -1.70767 D10 1.11991 0.00057 0.00449 0.00433 0.00900 1.12891 D11 -1.02533 -0.00056 -0.00342 0.00782 0.00417 -1.02117 D12 -3.05383 0.00005 0.00182 0.00789 0.00977 -3.04406 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.043001 0.001800 NO RMS Displacement 0.014155 0.001200 NO Predicted change in Energy=-5.244505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053425 0.084267 0.068711 2 1 0 -0.404522 -0.602862 0.843453 3 1 0 -0.245399 -0.407700 -0.888618 4 1 0 -0.642221 1.003672 0.111837 5 6 0 1.452494 0.340366 0.176286 6 1 0 1.650139 1.288905 0.692935 7 1 0 1.952772 -0.460929 0.721911 8 8 0 2.094030 0.362904 -1.105327 9 1 0 1.734130 1.125378 -1.588188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093454 0.000000 3 H 1.093327 1.750280 0.000000 4 H 1.092633 1.781212 1.774922 0.000000 5 C 1.531323 2.187075 2.139268 2.198172 0.000000 6 H 2.177829 2.796975 2.995471 2.382005 1.098050 7 H 2.179159 2.364688 2.725545 3.041584 1.090898 8 O 2.463243 3.312583 2.472594 3.062538 1.433391 9 H 2.650392 3.670630 2.599665 2.924370 1.951648 6 7 8 9 6 H 0.000000 7 H 1.776048 0.000000 8 O 2.070812 2.009342 0.000000 9 H 2.288518 2.810824 0.971622 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 1.222830 -0.234475 -0.014286 2 1 0 1.993153 0.292090 -0.584351 3 1 0 1.024289 -1.165225 -0.552477 4 1 0 1.615381 -0.481393 0.975049 5 6 0 -0.082410 0.563807 0.049294 6 1 0 -0.162670 1.103456 1.002212 7 1 0 -0.143982 1.288130 -0.764109 8 8 0 -1.238067 -0.267816 -0.116448 9 1 0 -1.264154 -0.870524 0.645204 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1246792 9.0984988 8.0592520 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 81.3129167700 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) = -154.069777556 A.U. after 10 cycles Convg = 0.2553D-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 = 0.1623265180D-01 E2= -0.5377015173D-01 alpha-beta T2 = 0.1021518455D+00 E2= -0.3353355506D+00 beta-beta T2 = 0.1623265180D-01 E2= -0.5377015173D-01 ANorm= 0.1065184092D+01 E2 = -0.4428758541D+00 EUMP2 = -0.15451265340991D+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=5.32D-03 Max=2.39D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.80D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.89D-07 Max=4.62D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.80D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.90D-08 Max=4.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=6.80D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.89D-10 Max=3.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.28D-11 Max=3.12D-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 0.001083214 -0.005168923 -0.002518624 2 1 -0.000801038 0.003544572 0.002763446 3 1 -0.000043375 0.000013105 -0.000019629 4 1 0.000011027 0.000015510 -0.000041445 5 6 -0.000280178 0.003771441 -0.004162323 6 1 0.000151541 -0.002124719 0.004018838 7 1 -0.000021478 -0.000027157 -0.000036830 8 8 -0.000123569 -0.000032972 0.000059019 9 1 0.000023856 0.000009144 -0.000062452 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168923 RMS 0.001994659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003540322 RMS 0.000971445 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 17 out of 19 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 1 2 3 DE= -5.33D-05 DEPred=-5.24D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 8.55D-02 DXNew= 2.2633D+00 2.5651D-01 Trust test= 1.02D+00 RLast= 8.55D-02 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00398 0.01438 0.05516 0.05860 0.06471 Eigenvalues --- 0.11748 0.13763 0.15463 0.16037 0.17943 Eigenvalues --- 0.18680 0.25192 0.32279 0.33559 0.34540 Eigenvalues --- 0.34730 0.35088 0.35973 0.39615 0.53343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17523395D-06. DIIS coeffs: 0.97920 0.02080 Iteration 1 RMS(Cart)= 0.00047472 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06633 -0.00001 0.00001 -0.00006 -0.00005 2.06627 R2 2.06609 0.00002 0.00002 0.00004 0.00006 2.06615 R3 2.06478 0.00001 -0.00001 0.00005 0.00004 2.06482 R4 2.89378 0.00001 -0.00003 0.00002 -0.00001 2.89377 R5 2.07501 0.00008 0.00002 0.00020 0.00022 2.07523 R6 2.06150 -0.00001 -0.00001 0.00001 0.00000 2.06150 R7 2.70872 -0.00004 0.00006 -0.00016 -0.00010 2.70862 R8 1.83610 0.00003 0.00000 0.00002 0.00002 1.83612 A1 1.85589 0.00127 -0.00025 0.00020 -0.00005 1.85584 A2 1.90475 -0.00110 0.00023 0.00000 0.00022 1.90497 A3 1.95097 -0.00004 0.00009 0.00026 0.00036 1.95133 A4 1.89502 -0.00002 -0.00003 -0.00040 -0.00043 1.89459 A5 1.88540 0.00071 -0.00016 0.00028 0.00012 1.88552 A6 1.96756 -0.00067 0.00008 -0.00032 -0.00024 1.96733 A7 1.93321 -0.00018 0.00012 0.00071 0.00082 1.93404 A8 1.94258 -0.00060 0.00009 -0.00039 -0.00029 1.94229 A9 1.96055 0.00041 -0.00016 -0.00060 -0.00076 1.95978 A10 1.89298 -0.00107 0.00021 -0.00006 0.00015 1.89313 A11 1.90345 0.00132 -0.00020 0.00053 0.00033 1.90378 A12 1.82709 0.00011 -0.00006 -0.00022 -0.00028 1.82681 A13 1.86596 0.00011 0.00003 0.00066 0.00069 1.86665 D1 -1.72773 0.00354 0.00000 0.00000 0.00000 -1.72772 D2 0.37977 0.00166 0.00041 0.00015 0.00056 0.38033 D3 2.42217 0.00168 0.00029 -0.00077 -0.00048 2.42169 D4 2.51952 0.00158 0.00035 -0.00055 -0.00020 2.51932 D5 -1.65616 -0.00029 0.00076 -0.00041 0.00035 -1.65581 D6 0.38623 -0.00028 0.00064 -0.00132 -0.00069 0.38554 D7 0.42561 0.00155 0.00044 -0.00004 0.00039 0.42601 D8 2.53311 -0.00033 0.00085 0.00010 0.00095 2.53406 D9 -1.70767 -0.00031 0.00072 -0.00082 -0.00009 -1.70777 D10 1.12891 0.00047 -0.00019 0.00071 0.00052 1.12943 D11 -1.02117 -0.00052 -0.00009 -0.00017 -0.00025 -1.02142 D12 -3.04406 0.00005 -0.00020 -0.00023 -0.00043 -3.04449 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.932765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5313 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0981 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4334 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3349 -DE/DX = 0.0013 ! ! A2 A(2,1,4) 109.1341 -DE/DX = -0.0011 ! ! A3 A(2,1,5) 111.7824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5767 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0255 -DE/DX = 0.0007 ! ! A6 A(4,1,5) 112.7332 -DE/DX = -0.0007 ! ! A7 A(1,5,6) 110.7648 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.3017 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 112.3311 -DE/DX = 0.0004 ! ! A10 A(6,5,7) 108.4596 -DE/DX = -0.0011 ! ! A11 A(6,5,8) 109.0596 -DE/DX = 0.0013 ! ! A12 A(7,5,8) 104.6847 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9116 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) -98.9914 -DE/DX = 0.0035 ! ! D2 D(2,1,5,7) 21.7595 -DE/DX = 0.0017 ! ! D3 D(2,1,5,8) 138.7802 -DE/DX = 0.0017 ! ! D4 D(3,1,5,6) 144.358 -DE/DX = 0.0016 ! ! D5 D(3,1,5,7) -94.8912 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) 22.1295 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 24.3859 -DE/DX = 0.0015 ! ! D8 D(4,1,5,7) 145.1367 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) -97.8426 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 64.6818 -DE/DX = 0.0005 ! ! D11 D(6,5,8,9) -58.5085 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -174.4117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01602342 RMS(Int)= 0.02344559 Iteration 2 RMS(Cart)= 0.00047249 RMS(Int)= 0.02344219 Iteration 3 RMS(Cart)= 0.00001364 RMS(Int)= 0.02344219 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.02344219 Iteration 1 RMS(Cart)= 0.00964651 RMS(Int)= 0.01392442 Iteration 2 RMS(Cart)= 0.00577058 RMS(Int)= 0.01550638 Iteration 3 RMS(Cart)= 0.00343491 RMS(Int)= 0.01767298 Iteration 4 RMS(Cart)= 0.00203862 RMS(Int)= 0.01924759 Iteration 5 RMS(Cart)= 0.00120782 RMS(Int)= 0.02025652 Iteration 6 RMS(Cart)= 0.00071487 RMS(Int)= 0.02087604 Iteration 7 RMS(Cart)= 0.00042285 RMS(Int)= 0.02124955 Iteration 8 RMS(Cart)= 0.00025003 RMS(Int)= 0.02147273 Iteration 9 RMS(Cart)= 0.00014781 RMS(Int)= 0.02160545 Iteration 10 RMS(Cart)= 0.00008737 RMS(Int)= 0.02168417 Iteration 11 RMS(Cart)= 0.00005164 RMS(Int)= 0.02173079 Iteration 12 RMS(Cart)= 0.00003052 RMS(Int)= 0.02175838 Iteration 13 RMS(Cart)= 0.00001804 RMS(Int)= 0.02177469 Iteration 14 RMS(Cart)= 0.00001066 RMS(Int)= 0.02178434 Iteration 15 RMS(Cart)= 0.00000630 RMS(Int)= 0.02179004 Iteration 16 RMS(Cart)= 0.00000372 RMS(Int)= 0.02179341 Iteration 17 RMS(Cart)= 0.00000220 RMS(Int)= 0.02179541 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.02179658 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.02179728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054116 0.105160 0.083292 2 1 0 -0.413084 -0.645615 0.793082 3 1 0 -0.211811 -0.384275 -0.881659 4 1 0 -0.654467 1.017708 0.110947 5 6 0 1.455106 0.334594 0.204222 6 1 0 1.681637 1.314300 0.646363 7 1 0 1.965605 -0.468270 0.737966 8 8 0 2.068838 0.349854 -1.091019 9 1 0 1.700292 1.110544 -1.570193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093766 0.000000 3 H 1.093410 1.706917 0.000000 4 H 1.092670 1.813895 1.773913 0.000000 5 C 1.531344 2.190366 2.115307 2.219379 0.000000 6 H 2.189042 2.872394 2.967347 2.414956 1.098466 7 H 2.199248 2.385927 2.715029 3.076696 1.090909 8 O 2.438404 3.271197 2.405023 3.050760 1.433369 9 H 2.612040 3.624296 2.522836 2.894778 1.952117 6 7 8 9 6 H 0.000000 7 H 1.807369 0.000000 8 O 2.024494 2.006282 0.000000 9 H 2.225979 2.809028 0.971639 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 1.216920 -0.223192 -0.006151 2 1 0 1.966860 0.257987 -0.640487 3 1 0 0.985579 -1.136418 -0.561170 4 1 0 1.621911 -0.503878 0.969106 5 6 0 -0.084937 0.580831 0.054929 6 1 0 -0.225258 1.050220 1.038093 7 1 0 -0.170356 1.313038 -0.749222 8 8 0 -1.218083 -0.278907 -0.122206 9 1 0 -1.225974 -0.895524 0.628663 --------------------------------------------------------------------- Rotational constants (GHZ): 33.4137459 9.2715314 8.1839635 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 81.5368419178 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) = -154.066602640 A.U. after 10 cycles Convg = 0.7944D-08 -V/T = 2.0021 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 = 0.1622464903D-01 E2= -0.5378830640D-01 alpha-beta T2 = 0.1021534401D+00 E2= -0.3353874257D+00 beta-beta T2 = 0.1622464903D-01 E2= -0.5378830640D-01 ANorm= 0.1065177327D+01 E2 = -0.4429640385D+00 EUMP2 = -0.15450956667823D+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=5.32D-03 Max=2.39D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.43D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=8.94D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.73D-05 Max=1.37D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.36D-06 Max=3.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=5.48D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-07 Max=2.02D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.25D-08 Max=4.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-09 Max=1.31D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.00D-10 Max=2.96D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.62D-11 Max=3.52D-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 0.002427179 -0.015913652 -0.005208128 2 1 -0.002687818 0.008377778 0.007810718 3 1 -0.000329097 0.002988454 -0.002821723 4 1 0.001003048 -0.001118569 0.003520114 5 6 -0.001303658 0.013941410 -0.012835077 6 1 -0.001645924 -0.005853966 0.012213670 7 1 -0.001680824 0.002057546 0.002445332 8 8 0.004149484 -0.004118862 -0.005525453 9 1 0.000067611 -0.000360138 0.000400547 ------------------------------------------------------------------- Cartesian Forces: Max 0.015913652 RMS 0.006328445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010886276 RMS 0.003517497 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 18 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00398 0.01428 0.05372 0.05862 0.06485 Eigenvalues --- 0.11773 0.13735 0.15270 0.16045 0.17962 Eigenvalues --- 0.18722 0.25093 0.32238 0.33570 0.34541 Eigenvalues --- 0.34725 0.35093 0.35965 0.39680 0.53343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.84624769D-03 EMin= 3.98296486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06674778 RMS(Int)= 0.00303699 Iteration 2 RMS(Cart)= 0.00319340 RMS(Int)= 0.00055730 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00055728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055728 Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00004885 Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00006205 Iteration 4 RMS(Cart)= 0.00000724 RMS(Int)= 0.00006762 Iteration 5 RMS(Cart)= 0.00000431 RMS(Int)= 0.00007121 Iteration 6 RMS(Cart)= 0.00000256 RMS(Int)= 0.00007343 Iteration 7 RMS(Cart)= 0.00000153 RMS(Int)= 0.00007477 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00007558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00020 0.00000 -0.00106 -0.00106 2.06586 R2 2.06625 0.00120 0.00000 0.00032 0.00032 2.06657 R3 2.06485 -0.00140 0.00000 -0.00069 -0.00069 2.06416 R4 2.89382 0.00018 0.00000 0.00671 0.00671 2.90053 R5 2.07580 -0.00064 0.00000 -0.00016 -0.00016 2.07564 R6 2.06152 -0.00110 0.00000 -0.00051 -0.00051 2.06101 R7 2.70868 0.00639 0.00000 0.00164 0.00164 2.71031 R8 1.83613 -0.00051 0.00000 -0.00010 -0.00010 1.83603 A1 1.79068 0.00452 0.00000 0.05250 0.05191 1.84258 A2 1.95683 -0.00346 0.00000 -0.04617 -0.04731 1.90952 A3 1.95525 0.00113 0.00000 0.00107 0.00013 1.95538 A4 1.89329 0.00039 0.00000 0.00001 0.00024 1.89353 A5 1.85344 0.00181 0.00000 0.02796 0.02779 1.88123 A6 1.99805 -0.00317 0.00000 -0.02190 -0.02246 1.97559 A7 1.94836 -0.00263 0.00000 -0.00957 -0.01127 1.93709 A8 1.97096 -0.00321 0.00000 -0.02337 -0.02391 1.94705 A9 1.93074 0.00450 0.00000 0.02805 0.02774 1.95849 A10 1.94223 -0.00254 0.00000 -0.04389 -0.04497 1.89726 A11 1.83996 0.00568 0.00000 0.05800 0.05765 1.89761 A12 1.82305 -0.00086 0.00000 -0.00161 -0.00118 1.82187 A13 1.86666 -0.00036 0.00000 0.00071 0.00071 1.86736 D1 -1.90225 0.01089 0.00000 0.00000 -0.00001 -1.90226 D2 0.30171 0.00273 0.00000 -0.08582 -0.08531 0.21641 D3 2.33786 0.00260 0.00000 -0.08407 -0.08404 2.25382 D4 2.43918 0.00405 0.00000 -0.07756 -0.07797 2.36121 D5 -1.64004 -0.00411 0.00000 -0.16337 -0.16327 -1.80331 D6 0.39611 -0.00424 0.00000 -0.16163 -0.16200 0.23411 D7 0.35073 0.00420 0.00000 -0.08385 -0.08370 0.26703 D8 2.55469 -0.00396 0.00000 -0.16967 -0.16899 2.38570 D9 -1.69235 -0.00409 0.00000 -0.16792 -0.16773 -1.86007 D10 1.10990 0.00154 0.00000 0.02385 0.02469 1.13458 D11 -0.99891 -0.00118 0.00000 -0.01494 -0.01598 -1.01489 D12 -3.04761 -0.00040 0.00000 0.00999 0.01019 -3.03741 Item Value Threshold Converged? Maximum Force 0.006389 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.201934 0.001800 NO RMS Displacement 0.066928 0.001200 NO Predicted change in Energy=-1.645002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057095 0.091616 0.074984 2 1 0 -0.388774 -0.684721 0.769526 3 1 0 -0.254971 -0.304883 -0.924793 4 1 0 -0.662838 0.989287 0.217806 5 6 0 1.450855 0.356194 0.184465 6 1 0 1.646327 1.331983 0.649293 7 1 0 1.951858 -0.416329 0.769015 8 8 0 2.102580 0.315657 -1.092500 9 1 0 1.750059 1.055196 -1.614797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093205 0.000000 3 H 1.093582 1.741521 0.000000 4 H 1.092308 1.783762 1.773912 0.000000 5 C 1.534894 2.193179 2.139467 2.206721 0.000000 6 H 2.184030 2.867610 2.961758 2.373998 1.098380 7 H 2.185309 2.355970 2.784152 3.019308 1.090639 8 O 2.465240 3.267222 2.443612 3.133403 1.434235 9 H 2.655118 3.645122 2.519139 3.030652 1.953323 6 7 8 9 6 H 0.000000 7 H 1.778841 0.000000 8 O 2.067590 2.005932 0.000000 9 H 2.283304 2.808678 0.971588 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 1.225887 -0.230711 -0.012685 2 1 0 1.939021 0.204969 -0.717468 3 1 0 0.994467 -1.224581 -0.405862 4 1 0 1.704102 -0.346661 0.962509 5 6 0 -0.084372 0.566468 0.047537 6 1 0 -0.173120 1.106092 1.000096 7 1 0 -0.153909 1.285488 -0.769571 8 8 0 -1.236847 -0.271422 -0.116089 9 1 0 -1.264877 -0.868471 0.649893 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0288725 9.0829811 8.0456989 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 81.2567926727 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) = -154.068433963 A.U. after 11 cycles Convg = 0.2171D-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 = 0.1621773297D-01 E2= -0.5373576891D-01 alpha-beta T2 = 0.1021884989D+00 E2= -0.3353484071D+00 beta-beta T2 = 0.1621773297D-01 E2= -0.5373576891D-01 ANorm= 0.1065187291D+01 E2 = -0.4428199450D+00 EUMP2 = -0.15451125390785D+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=5.32D-03 Max=2.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.74D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.33D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-06 Max=3.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.91D-07 Max=4.72D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-07 Max=1.88D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.01D-08 Max=4.86D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-08 Max=6.96D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.64D-09 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.91D-10 Max=2.96D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.09D-11 Max=2.92D-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 0.001148851 -0.005855456 -0.003695498 2 1 -0.000694676 0.003505601 0.003567870 3 1 -0.000186526 0.000786855 -0.000299149 4 1 0.000221332 -0.000084702 0.000781724 5 6 -0.000309965 0.004255268 -0.005487684 6 1 -0.000267184 -0.002389445 0.004350631 7 1 -0.000226133 0.000425285 0.000726081 8 8 0.000371432 -0.000650899 -0.000124269 9 1 -0.000057131 0.000007492 0.000180295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855456 RMS 0.002361529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004116716 RMS 0.001165084 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 18 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-03 DEPred=-1.65D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.2633D+00 1.1660D+00 Trust test= 1.03D+00 RLast= 3.89D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01370 0.05484 0.05850 0.06510 Eigenvalues --- 0.11738 0.13747 0.15454 0.16034 0.17918 Eigenvalues --- 0.18694 0.25122 0.32204 0.33545 0.34567 Eigenvalues --- 0.34729 0.35084 0.35970 0.39731 0.53331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.85273612D-05 EMin= 3.98306034D-03 Quartic linear search produced a step of 0.25026. Iteration 1 RMS(Cart)= 0.01772040 RMS(Int)= 0.00029517 Iteration 2 RMS(Cart)= 0.00023451 RMS(Int)= 0.00018324 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018324 Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00002648 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00002886 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003041 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003136 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06586 -0.00001 -0.00027 -0.00001 -0.00028 2.06558 R2 2.06657 0.00002 0.00008 -0.00097 -0.00089 2.06568 R3 2.06416 -0.00009 -0.00017 0.00072 0.00055 2.06471 R4 2.90053 -0.00022 0.00168 -0.00061 0.00107 2.90160 R5 2.07564 -0.00033 -0.00004 -0.00057 -0.00061 2.07503 R6 2.06101 -0.00002 -0.00013 0.00083 0.00070 2.06171 R7 2.71031 0.00011 0.00041 -0.00381 -0.00340 2.70691 R8 1.83603 -0.00007 -0.00002 -0.00004 -0.00007 1.83597 A1 1.84258 0.00173 0.01299 0.00302 0.01584 1.85842 A2 1.90952 -0.00115 -0.01184 -0.00097 -0.01325 1.89627 A3 1.95538 -0.00028 0.00003 -0.00356 -0.00386 1.95151 A4 1.89353 0.00007 0.00006 0.00058 0.00073 1.89425 A5 1.88123 0.00103 0.00696 0.00373 0.01064 1.89188 A6 1.97559 -0.00114 -0.00562 -0.00222 -0.00804 1.96755 A7 1.93709 -0.00072 -0.00282 -0.00178 -0.00512 1.93198 A8 1.94705 -0.00087 -0.00598 0.00170 -0.00447 1.94257 A9 1.95849 0.00111 0.00694 0.00057 0.00742 1.96591 A10 1.89726 -0.00117 -0.01125 -0.00135 -0.01297 1.88429 A11 1.89761 0.00163 0.01443 -0.00194 0.01241 1.91003 A12 1.82187 0.00006 -0.00030 0.00293 0.00277 1.82463 A13 1.86736 -0.00032 0.00018 -0.00132 -0.00114 1.86622 D1 -1.90226 0.00412 0.00000 0.00000 0.00000 -1.90226 D2 0.21641 0.00152 -0.02135 -0.00179 -0.02298 0.19343 D3 2.25382 0.00175 -0.02103 0.00339 -0.01763 2.23619 D4 2.36121 0.00155 -0.01951 -0.00396 -0.02360 2.33762 D5 -1.80331 -0.00105 -0.04086 -0.00575 -0.04658 -1.84989 D6 0.23411 -0.00082 -0.04054 -0.00057 -0.04123 0.19288 D7 0.26703 0.00147 -0.02095 -0.00586 -0.02672 0.24031 D8 2.38570 -0.00113 -0.04229 -0.00765 -0.04971 2.33599 D9 -1.86007 -0.00090 -0.04198 -0.00247 -0.04435 -1.90443 D10 1.13458 0.00048 0.00618 0.00301 0.00944 1.14403 D11 -1.01489 -0.00051 -0.00400 0.00627 0.00195 -1.01295 D12 -3.03741 0.00007 0.00255 0.00723 0.00985 -3.02756 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.052119 0.001800 NO RMS Displacement 0.017746 0.001200 NO Predicted change in Energy=-7.500943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057880 0.087422 0.070476 2 1 0 -0.379832 -0.693445 0.764284 3 1 0 -0.270603 -0.284374 -0.935214 4 1 0 -0.661903 0.980916 0.245387 5 6 0 1.449412 0.359849 0.177643 6 1 0 1.635053 1.335578 0.645858 7 1 0 1.948127 -0.402034 0.778577 8 8 0 2.110934 0.306719 -1.091781 9 1 0 1.764691 1.043368 -1.622231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093058 0.000000 3 H 1.093113 1.751446 0.000000 4 H 1.092597 1.775472 1.774230 0.000000 5 C 1.535458 2.190824 2.147539 2.201809 0.000000 6 H 2.180592 2.861943 2.958979 2.358425 1.098060 7 H 2.182897 2.346171 2.806009 3.001516 1.091010 8 O 2.470362 3.263314 2.458785 3.151378 1.432436 9 H 2.664743 3.648417 2.525334 3.062720 1.950934 6 7 8 9 6 H 0.000000 7 H 1.770572 0.000000 8 O 2.074705 2.006758 0.000000 9 H 2.290506 2.808329 0.971551 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 1.227446 -0.233114 -0.014746 2 1 0 1.929565 0.197056 -0.733605 3 1 0 1.002991 -1.243291 -0.366966 4 1 0 1.722586 -0.305984 0.956488 5 6 0 -0.084973 0.561517 0.046468 6 1 0 -0.161070 1.112701 0.993115 7 1 0 -0.149757 1.283183 -0.769193 8 8 0 -1.240591 -0.269234 -0.115619 9 1 0 -1.274421 -0.860214 0.654777 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2339441 9.0463262 8.0211047 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 81.2303468369 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) = -154.068594595 A.U. after 10 cycles Convg = 0.3439D-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 = 0.1620920703D-01 E2= -0.5372079482D-01 alpha-beta T2 = 0.1021498085D+00 E2= -0.3352946577D+00 beta-beta T2 = 0.1620920703D-01 E2= -0.5372079482D-01 ANorm= 0.1065161125D+01 E2 = -0.4427362474D+00 EUMP2 = -0.15451133084191D+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=5.31D-03 Max=2.44D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.32D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.63D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.84D-07 Max=4.48D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-07 Max=1.81D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=4.83D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=6.81D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.87D-10 Max=3.08D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-11 Max=2.95D-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 0.000746663 -0.003277310 -0.001998502 2 1 -0.000562146 0.002136793 0.002134663 3 1 -0.000045973 0.000041172 -0.000005295 4 1 0.000022377 0.000038801 -0.000056593 5 6 -0.000285242 0.002356960 -0.002766497 6 1 0.000172898 -0.001271274 0.002761066 7 1 -0.000029996 -0.000025515 -0.000034577 8 8 -0.000030652 0.000011088 0.000006860 9 1 0.000012071 -0.000010714 -0.000041125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277310 RMS 0.001323652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002378627 RMS 0.000653848 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 18 out of 19 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 1 2 3 DE= -7.69D-05 DEPred=-7.50D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.2633D+00 3.2414D-01 Trust test= 1.03D+00 RLast= 1.08D-01 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00399 0.01316 0.05500 0.05864 0.06516 Eigenvalues --- 0.11788 0.13774 0.15538 0.16024 0.17905 Eigenvalues --- 0.18712 0.25169 0.32241 0.33563 0.34576 Eigenvalues --- 0.34731 0.35085 0.35970 0.39714 0.53334 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.60854107D-07. DIIS coeffs: 0.98520 0.01480 Iteration 1 RMS(Cart)= 0.00068884 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06558 -0.00001 0.00000 -0.00005 -0.00005 2.06553 R2 2.06568 0.00000 0.00001 -0.00001 0.00000 2.06568 R3 2.06471 0.00001 -0.00001 0.00009 0.00008 2.06479 R4 2.90160 0.00003 -0.00002 -0.00004 -0.00005 2.90154 R5 2.07503 0.00008 0.00001 0.00018 0.00019 2.07522 R6 2.06171 -0.00001 -0.00001 0.00001 0.00000 2.06171 R7 2.70691 0.00002 0.00005 0.00003 0.00008 2.70699 R8 1.83597 0.00001 0.00000 0.00000 0.00001 1.83597 A1 1.85842 0.00084 -0.00023 0.00030 0.00007 1.85849 A2 1.89627 -0.00074 0.00020 0.00007 0.00027 1.89654 A3 1.95151 0.00003 0.00006 0.00061 0.00067 1.95218 A4 1.89425 -0.00003 -0.00001 -0.00063 -0.00064 1.89361 A5 1.89188 0.00049 -0.00016 0.00019 0.00003 1.89191 A6 1.96755 -0.00050 0.00012 -0.00053 -0.00041 1.96714 A7 1.93198 -0.00004 0.00008 0.00116 0.00124 1.93321 A8 1.94257 -0.00044 0.00007 -0.00047 -0.00040 1.94217 A9 1.96591 0.00030 -0.00011 -0.00037 -0.00048 1.96543 A10 1.88429 -0.00073 0.00019 -0.00015 0.00004 1.88434 A11 1.91003 0.00081 -0.00018 0.00000 -0.00018 1.90984 A12 1.82463 0.00008 -0.00004 -0.00025 -0.00030 1.82434 A13 1.86622 0.00008 0.00002 0.00044 0.00045 1.86667 D1 -1.90226 0.00238 0.00000 0.00000 0.00000 -1.90225 D2 0.19343 0.00113 0.00034 0.00028 0.00062 0.19405 D3 2.23619 0.00113 0.00026 -0.00059 -0.00033 2.23586 D4 2.33762 0.00104 0.00035 -0.00084 -0.00049 2.33713 D5 -1.84989 -0.00021 0.00069 -0.00055 0.00013 -1.84975 D6 0.19288 -0.00021 0.00061 -0.00143 -0.00082 0.19206 D7 0.24031 0.00105 0.00040 0.00016 0.00056 0.24087 D8 2.33599 -0.00019 0.00074 0.00045 0.00118 2.33717 D9 -1.90443 -0.00020 0.00066 -0.00043 0.00023 -1.90420 D10 1.14403 0.00035 -0.00014 -0.00093 -0.00107 1.14296 D11 -1.01295 -0.00041 -0.00003 -0.00217 -0.00219 -1.01514 D12 -3.02756 0.00003 -0.00015 -0.00186 -0.00201 -3.02957 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-3.542875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057709 0.087236 0.070569 2 1 0 -0.380179 -0.693774 0.763934 3 1 0 -0.270175 -0.284022 -0.935373 4 1 0 -0.661757 0.980858 0.245007 5 6 0 1.449425 0.360240 0.178097 6 1 0 1.635934 1.335861 0.646425 7 1 0 1.948031 -0.402080 0.778562 8 8 0 2.110733 0.306992 -1.091483 9 1 0 1.763696 1.042689 -1.622738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093032 0.000000 3 H 1.093112 1.751468 0.000000 4 H 1.092640 1.775659 1.773853 0.000000 5 C 1.535430 2.191255 2.147536 2.201530 0.000000 6 H 2.181536 2.863204 2.959621 2.359353 1.098159 7 H 2.182585 2.346457 2.805700 3.001365 1.091008 8 O 2.469980 3.263242 2.458128 3.150715 1.432479 9 H 2.664150 3.647973 2.523740 3.061881 1.951285 6 7 8 9 6 H 0.000000 7 H 1.770679 0.000000 8 O 2.074687 2.006570 0.000000 9 H 2.291588 2.808484 0.971555 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 1.227295 -0.233042 -0.014760 2 1 0 1.929788 0.196294 -0.733713 3 1 0 1.002567 -1.243436 -0.366179 4 1 0 1.722049 -0.305965 0.956715 5 6 0 -0.084964 0.561794 0.046532 6 1 0 -0.161974 1.113790 0.992748 7 1 0 -0.149710 1.282684 -0.769815 8 8 0 -1.240359 -0.269338 -0.115571 9 1 0 -1.273836 -0.861181 0.654181 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2189368 9.0491101 8.0223145 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 81.2316297642 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) = -154.068595154 A.U. after 8 cycles Convg = 0.4423D-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 = 0.1620915190D-01 E2= -0.5372062627D-01 alpha-beta T2 = 0.1021505060D+00 E2= -0.3352947823D+00 beta-beta T2 = 0.1620915190D-01 E2= -0.5372062627D-01 ANorm= 0.1065161401D+01 E2 = -0.4427360349D+00 EUMP2 = -0.15451133118876D+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=5.31D-03 Max=2.55D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.27D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.41D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.63D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.84D-07 Max=4.48D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-07 Max=1.81D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=4.83D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=6.81D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.87D-10 Max=3.05D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-11 Max=2.93D-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 0.000675035 -0.003052370 -0.002028964 2 1 -0.000530004 0.002142341 0.002160157 3 1 -0.000008279 0.000003184 0.000000306 4 1 0.000001247 0.000000902 -0.000006634 5 6 -0.000209244 0.002235091 -0.002850163 6 1 0.000048803 -0.001330273 0.002739281 7 1 -0.000001951 0.000000636 -0.000005675 8 8 0.000030138 -0.000004765 -0.000013374 9 1 -0.000005744 0.000005254 0.000005067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052370 RMS 0.001303358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002390115 RMS 0.000655078 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 18 out of 19 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 1 2 3 4 DE= -3.47D-07 DEPred=-3.54D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 4.07D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00401 0.01316 0.05495 0.05857 0.06464 Eigenvalues --- 0.11751 0.13602 0.15818 0.16253 0.17625 Eigenvalues --- 0.18754 0.25877 0.32125 0.33775 0.34443 Eigenvalues --- 0.34738 0.35077 0.36004 0.39556 0.53337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.53433149D-07. DIIS coeffs: 0.97681 0.02303 0.00016 Iteration 1 RMS(Cart)= 0.00010042 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06552 R2 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R3 2.06479 0.00000 0.00000 -0.00001 -0.00001 2.06478 R4 2.90154 0.00002 0.00000 0.00004 0.00004 2.90159 R5 2.07522 -0.00001 0.00000 -0.00001 -0.00002 2.07520 R6 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06169 R7 2.70699 0.00002 0.00000 0.00006 0.00006 2.70706 R8 1.83597 0.00000 0.00000 0.00001 0.00001 1.83598 A1 1.85849 0.00087 0.00000 0.00002 0.00002 1.85851 A2 1.89654 -0.00076 0.00000 0.00007 0.00007 1.89661 A3 1.95218 -0.00005 -0.00001 -0.00010 -0.00012 1.95206 A4 1.89361 0.00000 0.00001 -0.00006 -0.00005 1.89356 A5 1.89191 0.00046 0.00000 0.00007 0.00007 1.89198 A6 1.96714 -0.00043 0.00001 0.00000 0.00001 1.96715 A7 1.93321 -0.00020 -0.00003 0.00006 0.00003 1.93325 A8 1.94217 -0.00040 0.00001 -0.00005 -0.00004 1.94213 A9 1.96543 0.00041 0.00001 0.00009 0.00010 1.96553 A10 1.88434 -0.00071 0.00000 0.00003 0.00003 1.88436 A11 1.90984 0.00084 0.00000 -0.00009 -0.00009 1.90975 A12 1.82434 0.00004 0.00001 -0.00004 -0.00003 1.82430 A13 1.86667 -0.00002 -0.00001 -0.00007 -0.00008 1.86659 D1 -1.90225 0.00239 0.00000 0.00000 0.00000 -1.90225 D2 0.19405 0.00110 -0.00001 0.00004 0.00003 0.19408 D3 2.23586 0.00115 0.00001 0.00001 0.00002 2.23589 D4 2.33713 0.00108 0.00001 -0.00001 0.00000 2.33713 D5 -1.84975 -0.00021 0.00000 0.00003 0.00003 -1.84972 D6 0.19206 -0.00016 0.00003 0.00000 0.00003 0.19209 D7 0.24087 0.00104 -0.00001 0.00002 0.00001 0.24087 D8 2.33717 -0.00025 -0.00002 0.00005 0.00003 2.33720 D9 -1.90420 -0.00020 0.00000 0.00003 0.00003 -1.90417 D10 1.14296 0.00030 0.00002 0.00007 0.00009 1.14305 D11 -1.01514 -0.00035 0.00005 0.00000 0.00005 -1.01509 D12 -3.02957 0.00006 0.00005 0.00003 0.00008 -3.02950 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.396772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5354 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R6 R(5,7) 1.091 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4325 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4836 -DE/DX = 0.0009 ! ! A2 A(2,1,4) 108.6639 -DE/DX = -0.0008 ! ! A3 A(2,1,5) 111.8519 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4958 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3983 -DE/DX = 0.0005 ! ! A6 A(4,1,5) 112.7088 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 110.765 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 111.2784 -DE/DX = -0.0004 ! ! A9 A(1,5,8) 112.6108 -DE/DX = 0.0004 ! ! A10 A(6,5,7) 107.9645 -DE/DX = -0.0007 ! ! A11 A(6,5,8) 109.4259 -DE/DX = 0.0008 ! ! A12 A(7,5,8) 104.5268 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9525 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -108.9912 -DE/DX = 0.0024 ! ! D2 D(2,1,5,7) 11.1181 -DE/DX = 0.0011 ! ! D3 D(2,1,5,8) 128.1056 -DE/DX = 0.0012 ! ! D4 D(3,1,5,6) 133.9077 -DE/DX = 0.0011 ! ! D5 D(3,1,5,7) -105.983 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) 11.0045 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) 13.8006 -DE/DX = 0.001 ! ! D8 D(4,1,5,7) 133.9099 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) -109.1026 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 65.4865 -DE/DX = 0.0003 ! ! D11 D(6,5,8,9) -58.1633 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) -173.5818 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01643298 RMS(Int)= 0.02344917 Iteration 2 RMS(Cart)= 0.00045446 RMS(Int)= 0.02344581 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.02344581 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.02344581 Iteration 1 RMS(Cart)= 0.00988728 RMS(Int)= 0.01393081 Iteration 2 RMS(Cart)= 0.00591328 RMS(Int)= 0.01551341 Iteration 3 RMS(Cart)= 0.00351999 RMS(Int)= 0.01768162 Iteration 4 RMS(Cart)= 0.00208953 RMS(Int)= 0.01925810 Iteration 5 RMS(Cart)= 0.00123836 RMS(Int)= 0.02026868 Iteration 6 RMS(Cart)= 0.00073320 RMS(Int)= 0.02088949 Iteration 7 RMS(Cart)= 0.00043386 RMS(Int)= 0.02126394 Iteration 8 RMS(Cart)= 0.00025665 RMS(Int)= 0.02148779 Iteration 9 RMS(Cart)= 0.00015179 RMS(Int)= 0.02162097 Iteration 10 RMS(Cart)= 0.00008976 RMS(Int)= 0.02169999 Iteration 11 RMS(Cart)= 0.00005307 RMS(Int)= 0.02174681 Iteration 12 RMS(Cart)= 0.00003138 RMS(Int)= 0.02177453 Iteration 13 RMS(Cart)= 0.00001856 RMS(Int)= 0.02179093 Iteration 14 RMS(Cart)= 0.00001097 RMS(Int)= 0.02180063 Iteration 15 RMS(Cart)= 0.00000649 RMS(Int)= 0.02180637 Iteration 16 RMS(Cart)= 0.00000384 RMS(Int)= 0.02180976 Iteration 17 RMS(Cart)= 0.00000227 RMS(Int)= 0.02181177 Iteration 18 RMS(Cart)= 0.00000134 RMS(Int)= 0.02181295 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.02181365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058161 0.105946 0.087081 2 1 0 -0.386493 -0.731698 0.708387 3 1 0 -0.233849 -0.262003 -0.927202 4 1 0 -0.677244 0.992350 0.244969 5 6 0 1.452200 0.355269 0.206784 6 1 0 1.666387 1.358885 0.598550 7 1 0 1.963498 -0.407738 0.795599 8 8 0 2.084937 0.294824 -1.077031 9 1 0 1.726726 1.028165 -1.604136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093171 1.708528 0.000000 4 H 1.092659 1.808766 1.773129 0.000000 5 C 1.535474 2.194060 2.123608 2.223030 0.000000 6 H 2.192150 2.932051 2.926789 2.398328 1.098454 7 H 2.202947 2.373819 2.796000 3.039237 1.091013 8 O 2.446160 3.217053 2.389408 3.140680 1.432546 9 H 2.626123 3.593129 2.442668 3.033075 1.951304 6 7 8 9 6 H 0.000000 7 H 1.802238 0.000000 8 O 2.028541 2.003767 0.000000 9 H 2.228192 2.806529 0.971568 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 1.222239 -0.220290 -0.007684 2 1 0 1.897179 0.151532 -0.783362 3 1 0 0.962854 -1.218161 -0.370998 4 1 0 1.730868 -0.324223 0.953772 5 6 0 -0.087475 0.579188 0.048598 6 1 0 -0.222807 1.065071 1.024407 7 1 0 -0.177629 1.304657 -0.761263 8 8 0 -1.220635 -0.281091 -0.118906 9 1 0 -1.233970 -0.883538 0.643212 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5147354 9.2171123 8.1446846 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 81.4524558588 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) = -154.065927398 A.U. after 10 cycles Convg = 0.8066D-08 -V/T = 2.0021 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 = 0.1620347700D-01 E2= -0.5374007908D-01 alpha-beta T2 = 0.1021456924D+00 E2= -0.3353326504D+00 beta-beta T2 = 0.1620347700D-01 E2= -0.5374007908D-01 ANorm= 0.1065153813D+01 E2 = -0.4428128086D+00 EUMP2 = -0.15450874020690D+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=2.30D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=2.99D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=8.85D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.37D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.32D-06 Max=3.67D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=5.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.97D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.30D-08 Max=4.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.72D-09 Max=1.28D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.99D-10 Max=3.13D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.31D-11 Max=3.40D-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 0.002229503 -0.012383829 -0.006093220 2 1 -0.002182327 0.006389397 0.007737308 3 1 -0.000500908 0.003341529 -0.002350352 4 1 0.000991752 -0.001557422 0.003464345 5 6 -0.001162152 0.011461179 -0.011662513 6 1 -0.001951722 -0.004638245 0.011144041 7 1 -0.001632299 0.002247267 0.002365415 8 8 0.004143008 -0.004529254 -0.005059759 9 1 0.000065145 -0.000330621 0.000454735 ------------------------------------------------------------------- Cartesian Forces: Max 0.012383829 RMS 0.005539111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009734234 RMS 0.003250008 Search for a local minimum. Step number 1 out of a maximum of 43 on scan point 19 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00401 0.01306 0.05383 0.05826 0.06461 Eigenvalues --- 0.11788 0.13569 0.15779 0.16170 0.17596 Eigenvalues --- 0.18728 0.25795 0.32087 0.33794 0.34441 Eigenvalues --- 0.34733 0.35083 0.35996 0.39616 0.53337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11467321D-03 EMin= 4.00620910D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07246211 RMS(Int)= 0.00364040 Iteration 2 RMS(Cart)= 0.00377352 RMS(Int)= 0.00065420 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00065415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065415 Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00005521 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00006150 Iteration 3 RMS(Cart)= 0.00001407 RMS(Int)= 0.00007013 Iteration 4 RMS(Cart)= 0.00000838 RMS(Int)= 0.00007643 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00008050 Iteration 6 RMS(Cart)= 0.00000297 RMS(Int)= 0.00008301 Iteration 7 RMS(Cart)= 0.00000177 RMS(Int)= 0.00008454 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00008546 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00008601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 0.00016 0.00000 -0.00112 -0.00112 2.06507 R2 2.06579 0.00114 0.00000 -0.00014 -0.00014 2.06565 R3 2.06483 -0.00132 0.00000 -0.00014 -0.00014 2.06469 R4 2.90163 -0.00006 0.00000 0.00531 0.00531 2.90694 R5 2.07578 -0.00064 0.00000 0.00017 0.00017 2.07595 R6 2.06172 -0.00106 0.00000 -0.00024 -0.00024 2.06148 R7 2.70712 0.00619 0.00000 0.00058 0.00058 2.70771 R8 1.83600 -0.00052 0.00000 -0.00024 -0.00024 1.83575 A1 1.79375 0.00414 0.00000 0.05739 0.05661 1.85036 A2 1.94899 -0.00308 0.00000 -0.04890 -0.05033 1.89866 A3 1.95571 0.00071 0.00000 0.00028 -0.00091 1.95479 A4 1.89238 0.00034 0.00000 -0.00144 -0.00112 1.89126 A5 1.85988 0.00172 0.00000 0.03332 0.03310 1.89297 A6 1.99800 -0.00277 0.00000 -0.02644 -0.02710 1.97090 A7 1.94761 -0.00289 0.00000 -0.00919 -0.01109 1.93652 A8 1.97088 -0.00287 0.00000 -0.02534 -0.02593 1.94495 A9 1.93665 0.00426 0.00000 0.02899 0.02861 1.96526 A10 1.93383 -0.00221 0.00000 -0.04740 -0.04858 1.88525 A11 1.84632 0.00543 0.00000 0.06147 0.06104 1.90736 A12 1.82054 -0.00091 0.00000 -0.00151 -0.00102 1.81953 A13 1.86660 -0.00041 0.00000 0.00045 0.00045 1.86705 D1 -2.07678 0.00973 0.00000 0.00000 -0.00001 -2.07679 D2 0.11520 0.00218 0.00000 -0.09100 -0.09044 0.02476 D3 2.15207 0.00203 0.00000 -0.08985 -0.08983 2.06223 D4 2.25726 0.00355 0.00000 -0.08640 -0.08690 2.17036 D5 -1.83394 -0.00400 0.00000 -0.17740 -0.17733 -2.01127 D6 0.20293 -0.00415 0.00000 -0.17625 -0.17672 0.02620 D7 0.16551 0.00361 0.00000 -0.09180 -0.09156 0.07396 D8 2.35750 -0.00394 0.00000 -0.18280 -0.18199 2.17550 D9 -1.88882 -0.00409 0.00000 -0.18165 -0.18138 -2.07020 D10 1.12310 0.00132 0.00000 0.02342 0.02436 1.14746 D11 -0.99196 -0.00094 0.00000 -0.01981 -0.02099 -1.01295 D12 -3.03284 -0.00038 0.00000 0.00774 0.00798 -3.02486 Item Value Threshold Converged? Maximum Force 0.006191 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.208890 0.001800 NO RMS Displacement 0.072681 0.001200 NO Predicted change in Energy=-1.838081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060789 0.092903 0.074477 2 1 0 -0.359472 -0.768120 0.677477 3 1 0 -0.289192 -0.170583 -0.961510 4 1 0 -0.677217 0.950097 0.355509 5 6 0 1.446968 0.377677 0.183560 6 1 0 1.628754 1.377964 0.599711 7 1 0 1.944821 -0.350408 0.825485 8 8 0 2.122279 0.258699 -1.074563 9 1 0 1.781847 0.965770 -1.647146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092786 0.000000 3 H 1.093098 1.745930 0.000000 4 H 1.092586 1.776766 1.772295 0.000000 5 C 1.538287 2.195456 2.150820 2.206670 0.000000 6 H 2.186734 2.926562 2.917863 2.358009 1.098545 7 H 2.187009 2.346520 2.866444 2.964334 1.090886 8 O 2.472563 3.206726 2.451990 3.218745 1.432856 9 H 2.668556 3.604926 2.459796 3.171415 1.951790 6 7 8 9 6 H 0.000000 7 H 1.771480 0.000000 8 O 2.073527 2.003169 0.000000 9 H 2.289478 2.805849 0.971440 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 1.229978 -0.230331 -0.014210 2 1 0 1.860962 0.084950 -0.848858 3 1 0 0.992703 -1.281791 -0.195854 4 1 0 1.809146 -0.162853 0.909779 5 6 0 -0.086655 0.562981 0.044621 6 1 0 -0.168711 1.118572 0.988754 7 1 0 -0.157780 1.278871 -0.775425 8 8 0 -1.240184 -0.271879 -0.114925 9 1 0 -1.274791 -0.858611 0.658537 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1783630 9.0307528 8.0060632 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 81.1795519472 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) = -154.067940083 A.U. after 11 cycles Convg = 0.2474D-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 = 0.1619927223D-01 E2= -0.5369311569D-01 alpha-beta T2 = 0.1021759322D+00 E2= -0.3352917522D+00 beta-beta T2 = 0.1619927223D-01 E2= -0.5369311569D-01 ANorm= 0.1065164061D+01 E2 = -0.4426779836D+00 EUMP2 = -0.15451061806642D+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=2.37D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.73D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-04 Max=3.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.24D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.07D-06 Max=3.13D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.72D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=4.95D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=7.27D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=3.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.87D-11 Max=2.89D-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 0.001069337 -0.003073400 -0.002600187 2 1 -0.000206039 0.001665098 0.002262737 3 1 -0.000188605 0.000912938 -0.000378033 4 1 0.000289925 -0.000187316 0.000828008 5 6 -0.000238154 0.002312371 -0.003468788 6 1 -0.000480337 -0.001300901 0.002459354 7 1 -0.000307118 0.000439764 0.000789432 8 8 0.000133602 -0.000818229 0.000025520 9 1 -0.000072611 0.000049676 0.000081956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468788 RMS 0.001415824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002376987 RMS 0.000742585 Search for a local minimum. Step number 2 out of a maximum of 43 on scan point 19 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-03 DEPred=-1.84D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.2633D+00 1.2631D+00 Trust test= 1.02D+00 RLast= 4.21D-01 DXMaxT set to 1.35D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.01264 0.05476 0.05846 0.06489 Eigenvalues --- 0.11718 0.13576 0.15819 0.16260 0.17620 Eigenvalues --- 0.18726 0.25871 0.31946 0.33826 0.34471 Eigenvalues --- 0.34738 0.35072 0.36001 0.39741 0.53338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42823105D-05 EMin= 4.00633520D-03 Quartic linear search produced a step of 0.27726. Iteration 1 RMS(Cart)= 0.02099675 RMS(Int)= 0.00041183 Iteration 2 RMS(Cart)= 0.00033378 RMS(Int)= 0.00024240 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024240 Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00002556 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00003247 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00003541 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00003730 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00003848 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06507 -0.00001 -0.00031 -0.00003 -0.00034 2.06473 R2 2.06565 0.00018 -0.00004 -0.00039 -0.00043 2.06523 R3 2.06469 -0.00010 -0.00004 0.00079 0.00075 2.06544 R4 2.90694 -0.00083 0.00147 -0.00272 -0.00125 2.90569 R5 2.07595 -0.00033 0.00005 -0.00051 -0.00046 2.07548 R6 2.06148 0.00003 -0.00007 0.00106 0.00099 2.06247 R7 2.70771 0.00000 0.00016 -0.00446 -0.00429 2.70341 R8 1.83575 0.00001 -0.00007 0.00011 0.00004 1.83580 A1 1.85036 0.00120 0.01570 0.00405 0.01946 1.86982 A2 1.89866 -0.00056 -0.01395 -0.00097 -0.01554 1.88313 A3 1.95479 -0.00035 -0.00025 -0.00288 -0.00361 1.95118 A4 1.89126 0.00011 -0.00031 0.00048 0.00030 1.89156 A5 1.89297 0.00064 0.00918 0.00308 0.01218 1.90515 A6 1.97090 -0.00088 -0.00751 -0.00317 -0.01095 1.95995 A7 1.93652 -0.00068 -0.00308 -0.00191 -0.00564 1.93088 A8 1.94495 -0.00057 -0.00719 0.00177 -0.00564 1.93932 A9 1.96526 0.00047 0.00793 -0.00168 0.00613 1.97139 A10 1.88525 -0.00064 -0.01347 -0.00084 -0.01476 1.87049 A11 1.90736 0.00129 0.01692 -0.00057 0.01625 1.92360 A12 1.81953 0.00017 -0.00028 0.00354 0.00342 1.82294 A13 1.86705 -0.00022 0.00012 -0.00058 -0.00046 1.86659 D1 -2.07679 0.00238 0.00000 0.00000 0.00000 -2.07679 D2 0.02476 0.00072 -0.02508 -0.00117 -0.02604 -0.00129 D3 2.06223 0.00086 -0.02491 0.00338 -0.02151 2.04073 D4 2.17036 0.00071 -0.02409 -0.00521 -0.02948 2.14088 D5 -2.01127 -0.00095 -0.04917 -0.00637 -0.05552 -2.06680 D6 0.02620 -0.00080 -0.04900 -0.00182 -0.05099 -0.02478 D7 0.07396 0.00069 -0.02539 -0.00591 -0.03117 0.04278 D8 2.17550 -0.00096 -0.05046 -0.00707 -0.05721 2.11829 D9 -2.07020 -0.00082 -0.05029 -0.00252 -0.05268 -2.12288 D10 1.14746 0.00025 0.00675 -0.00137 0.00571 1.15317 D11 -1.01295 -0.00016 -0.00582 0.00270 -0.00353 -1.01648 D12 -3.02486 -0.00008 0.00221 0.00212 0.00442 -3.02044 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.057886 0.001800 NO RMS Displacement 0.021026 0.001200 NO Predicted change in Energy=-9.963058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060193 0.089000 0.068022 2 1 0 -0.348971 -0.777077 0.668282 3 1 0 -0.306541 -0.142932 -0.971155 4 1 0 -0.671837 0.937117 0.386141 5 6 0 1.445310 0.382294 0.176330 6 1 0 1.615448 1.382272 0.597468 7 1 0 1.938836 -0.333444 0.836128 8 8 0 2.130973 0.248482 -1.072081 9 1 0 1.794975 0.948287 -1.656135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092609 0.000000 3 H 1.092872 1.758321 0.000000 4 H 1.092982 1.767005 1.772626 0.000000 5 C 1.537626 2.192168 2.159066 2.198673 0.000000 6 H 2.181889 2.920059 2.912193 2.339764 1.098299 7 H 2.182788 2.336459 2.888647 2.938099 1.091412 8 O 2.475173 3.198555 2.470802 3.233632 1.430583 9 H 2.674461 3.602263 2.465020 3.202527 1.949497 6 7 8 9 6 H 0.000000 7 H 1.762164 0.000000 8 O 2.082940 2.004199 0.000000 9 H 2.302021 2.806225 0.971463 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 1.229643 -0.234052 -0.016542 2 1 0 1.847496 0.071123 -0.864434 3 1 0 1.003958 -1.295247 -0.148075 4 1 0 1.825815 -0.118586 0.892225 5 6 0 -0.086874 0.557976 0.044847 6 1 0 -0.153212 1.126338 0.982303 7 1 0 -0.151435 1.277368 -0.773375 8 8 0 -1.243333 -0.268873 -0.114811 9 1 0 -1.282574 -0.853553 0.660013 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3655115 9.0112228 7.9921199 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 81.1837354201 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) = -154.068111789 A.U. after 10 cycles Convg = 0.4349D-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 = 0.1619182210D-01 E2= -0.5368522321D-01 alpha-beta T2 = 0.1021253179D+00 E2= -0.3352367177D+00 beta-beta T2 = 0.1619182210D-01 E2= -0.5368522321D-01 ANorm= 0.1065133307D+01 E2 = -0.4426071641D+00 EUMP2 = -0.15451071895360D+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=2.53D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.81D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.30D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.99D-06 Max=3.00D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.61D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-07 Max=1.64D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-08 Max=4.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=7.07D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-09 Max=1.38D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.74D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.83D-11 Max=2.92D-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 0.000186904 -0.000639263 -0.000206844 2 1 -0.000111747 0.000218457 0.000288389 3 1 -0.000029480 0.000056742 0.000040037 4 1 -0.000013860 0.000056760 -0.000076966 5 6 -0.000187000 0.000426707 -0.000352810 6 1 0.000193279 -0.000092308 0.000353303 7 1 -0.000074620 -0.000058711 -0.000033793 8 8 0.000034652 0.000025004 0.000044450 9 1 0.000001872 0.000006612 -0.000055765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639263 RMS 0.000208533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294298 RMS 0.000104542 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 19 out of 19 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 1 2 3 DE= -1.01D-04 DEPred=-9.96D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.2633D+00 3.8297D-01 Trust test= 1.01D+00 RLast= 1.28D-01 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00401 0.01226 0.05486 0.05877 0.06503 Eigenvalues --- 0.11766 0.13664 0.15804 0.16296 0.17619 Eigenvalues --- 0.18815 0.25872 0.32008 0.33825 0.34480 Eigenvalues --- 0.34739 0.35075 0.36003 0.39723 0.53341 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.18746025D-07. DIIS coeffs: 0.97681 0.02319 Iteration 1 RMS(Cart)= 0.00073547 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06473 0.00001 0.00001 -0.00002 -0.00001 2.06472 R2 2.06523 -0.00004 0.00001 -0.00011 -0.00010 2.06513 R3 2.06544 0.00003 -0.00002 0.00015 0.00014 2.06557 R4 2.90569 0.00002 0.00003 -0.00009 -0.00006 2.90563 R5 2.07548 0.00008 0.00001 0.00016 0.00017 2.07565 R6 2.06247 -0.00002 -0.00002 0.00001 -0.00001 2.06246 R7 2.70341 0.00002 0.00010 0.00005 0.00015 2.70356 R8 1.83580 0.00004 0.00000 0.00007 0.00007 1.83587 A1 1.86982 0.00008 -0.00045 0.00041 -0.00004 1.86978 A2 1.88313 -0.00009 0.00036 0.00009 0.00045 1.88358 A3 1.95118 0.00008 0.00008 0.00058 0.00067 1.95185 A4 1.89156 -0.00005 -0.00001 -0.00098 -0.00099 1.89057 A5 1.90515 0.00008 -0.00028 0.00009 -0.00019 1.90497 A6 1.95995 -0.00009 0.00025 -0.00021 0.00005 1.96000 A7 1.93088 0.00019 0.00013 0.00169 0.00182 1.93270 A8 1.93932 -0.00019 0.00013 -0.00124 -0.00111 1.93821 A9 1.97139 0.00008 -0.00014 0.00025 0.00011 1.97150 A10 1.87049 -0.00010 0.00034 -0.00019 0.00015 1.87064 A11 1.92360 -0.00002 -0.00038 -0.00040 -0.00078 1.92282 A12 1.82294 0.00003 -0.00008 -0.00025 -0.00033 1.82261 A13 1.86659 0.00007 0.00001 0.00034 0.00035 1.86694 D1 -2.07679 0.00029 0.00000 0.00000 0.00000 -2.07679 D2 -0.00129 0.00017 0.00060 0.00005 0.00066 -0.00063 D3 2.04073 0.00012 0.00050 -0.00094 -0.00044 2.04029 D4 2.14088 0.00010 0.00068 -0.00092 -0.00024 2.14065 D5 -2.06680 -0.00003 0.00129 -0.00087 0.00042 -2.06638 D6 -0.02478 -0.00007 0.00118 -0.00186 -0.00068 -0.02546 D7 0.04278 0.00017 0.00072 0.00038 0.00111 0.04389 D8 2.11829 0.00004 0.00133 0.00044 0.00176 2.12005 D9 -2.12288 0.00000 0.00122 -0.00056 0.00066 -2.12222 D10 1.15317 0.00014 -0.00013 -0.00071 -0.00084 1.15233 D11 -1.01648 -0.00014 0.00008 -0.00279 -0.00271 -1.01919 D12 -3.02044 -0.00003 -0.00010 -0.00225 -0.00235 -3.02279 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-6.489139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060135 0.088773 0.068313 2 1 0 -0.349129 -0.777457 0.668239 3 1 0 -0.306269 -0.142846 -0.970927 4 1 0 -0.672269 0.936954 0.385568 5 6 0 1.445196 0.382802 0.176565 6 1 0 1.616845 1.382601 0.597745 7 1 0 1.938176 -0.333743 0.835885 8 8 0 2.131112 0.248997 -1.071795 9 1 0 1.794473 0.947919 -1.656595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 H 1.092817 1.758247 0.000000 4 H 1.093055 1.767350 1.772006 0.000000 5 C 1.537593 2.192612 2.158859 2.198732 0.000000 6 H 2.183244 2.921622 2.913090 2.341722 1.098388 7 H 2.181956 2.335969 2.887654 2.938006 1.091407 8 O 2.475294 3.198894 2.470737 3.233595 1.430660 9 H 2.674512 3.602334 2.464352 3.202400 1.949828 6 7 8 9 6 H 0.000000 7 H 1.762329 0.000000 8 O 2.082521 2.004010 0.000000 9 H 2.302727 2.806380 0.971498 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 1.229742 -0.233849 -0.016532 2 1 0 1.847880 0.070783 -0.864404 3 1 0 1.003969 -1.295027 -0.147598 4 1 0 1.825658 -0.119074 0.892578 5 6 0 -0.086834 0.558003 0.045015 6 1 0 -0.154829 1.127262 0.981913 7 1 0 -0.150871 1.276432 -0.774087 8 8 0 -1.243352 -0.268861 -0.114836 9 1 0 -1.282440 -0.854409 0.659383 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3655723 9.0104596 7.9915641 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 81.1816043192 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) = -154.068110482 A.U. after 8 cycles Convg = 0.6070D-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 = 0.1619195569D-01 E2= -0.5368517489D-01 alpha-beta T2 = 0.1021276842D+00 E2= -0.3352387604D+00 beta-beta T2 = 0.1619195569D-01 E2= -0.5368517489D-01 ANorm= 0.1065134543D+01 E2 = -0.4426091101D+00 EUMP2 = -0.15451071959257D+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=2.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.82D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.30D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.99D-06 Max=2.99D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.61D-07 Max=4.20D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.63D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.69D-08 Max=4.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=7.08D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.74D-10 Max=3.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.83D-11 Max=2.91D-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 0.000098335 -0.000364710 -0.000311815 2 1 -0.000063748 0.000253063 0.000320199 3 1 -0.000012242 -0.000002261 -0.000009231 4 1 0.000010883 0.000005750 -0.000004295 5 6 -0.000027660 0.000276947 -0.000364966 6 1 -0.000003013 -0.000160359 0.000380766 7 1 0.000001198 -0.000002430 -0.000002623 8 8 -0.000002438 -0.000007929 -0.000006087 9 1 -0.000001316 0.000001931 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380766 RMS 0.000171319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322961 RMS 0.000088839 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 19 out of 19 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 1 2 3 4 DE= -6.39D-07 DEPred=-6.49D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 5.18D-03 DXMaxT set to 1.35D+00 Eigenvalues --- 0.00400 0.01227 0.05409 0.05895 0.06434 Eigenvalues --- 0.11841 0.14097 0.15753 0.16357 0.17443 Eigenvalues --- 0.18825 0.25942 0.32177 0.33783 0.34439 Eigenvalues --- 0.34748 0.35102 0.36087 0.39695 0.53325 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.17998174D-08. DIIS coeffs: 0.98677 0.01382 -0.00059 Iteration 1 RMS(Cart)= 0.00006294 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06472 -0.00001 0.00000 -0.00002 -0.00002 2.06470 R2 2.06513 0.00001 0.00000 0.00003 0.00003 2.06516 R3 2.06557 0.00000 0.00000 -0.00001 -0.00001 2.06557 R4 2.90563 -0.00001 0.00000 -0.00003 -0.00003 2.90560 R5 2.07565 0.00000 0.00000 0.00000 0.00000 2.07565 R6 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R7 2.70356 0.00001 0.00000 0.00003 0.00003 2.70358 R8 1.83587 0.00000 0.00000 0.00001 0.00001 1.83587 A1 1.86978 0.00011 0.00001 -0.00001 0.00000 1.86979 A2 1.88358 -0.00009 -0.00002 0.00009 0.00007 1.88365 A3 1.95185 -0.00001 -0.00001 -0.00001 -0.00002 1.95183 A4 1.89057 0.00000 0.00001 -0.00004 -0.00003 1.89054 A5 1.90497 0.00008 0.00001 0.00009 0.00010 1.90507 A6 1.96000 -0.00008 -0.00001 -0.00011 -0.00012 1.95988 A7 1.93270 -0.00003 -0.00003 0.00000 -0.00003 1.93267 A8 1.93821 -0.00005 0.00001 0.00002 0.00003 1.93823 A9 1.97150 0.00004 0.00000 -0.00007 -0.00007 1.97143 A10 1.87064 -0.00010 -0.00001 0.00005 0.00004 1.87068 A11 1.92282 0.00012 0.00002 0.00003 0.00005 1.92287 A12 1.82261 0.00001 0.00001 -0.00002 -0.00002 1.82259 A13 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 D1 -2.07679 0.00032 0.00000 0.00000 0.00000 -2.07679 D2 -0.00063 0.00015 -0.00002 0.00007 0.00005 -0.00058 D3 2.04029 0.00015 -0.00001 0.00001 0.00000 2.04029 D4 2.14065 0.00014 -0.00001 -0.00004 -0.00005 2.14060 D5 -2.06638 -0.00003 -0.00004 0.00004 0.00000 -2.06638 D6 -0.02546 -0.00003 -0.00002 -0.00003 -0.00005 -0.02551 D7 0.04389 0.00014 -0.00003 0.00002 -0.00001 0.04388 D8 2.12005 -0.00003 -0.00006 0.00010 0.00004 2.12009 D9 -2.12222 -0.00003 -0.00004 0.00003 -0.00001 -2.12223 D10 1.15233 0.00004 0.00001 -0.00006 -0.00005 1.15228 D11 -1.01919 -0.00004 0.00003 -0.00003 0.00000 -1.01919 D12 -3.02279 0.00001 0.00003 -0.00009 -0.00006 -3.02285 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.949743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5376 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0984 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4307 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1307 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 107.9211 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.8328 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3215 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1465 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 112.2996 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 110.7355 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.051 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.9584 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.1799 -DE/DX = -0.0001 ! ! A11 A(6,5,8) 110.1696 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 104.4279 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9678 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -118.9912 -DE/DX = 0.0003 ! ! D2 D(2,1,5,7) -0.036 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) 116.8998 -DE/DX = 0.0002 ! ! D4 D(3,1,5,6) 122.6501 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) -118.3947 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -1.459 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 2.5148 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) 121.47 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -121.5942 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 66.0236 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -58.3953 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -173.1933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -154.51712-154.51674-154.51566-154.51413-154.51250 R1 1.09508 1.09473 1.09434 1.09381 1.09341 R2 1.09438 1.09482 1.09509 1.09493 1.09444 R3 1.09216 1.09196 1.09148 1.09156 1.09146 R4 1.51989 1.52048 1.52335 1.52712 1.53200 R5 1.09935 1.09900 1.09857 1.09826 1.09805 R6 1.09230 1.09180 1.09138 1.09101 1.09084 R7 1.42877 1.43075 1.43210 1.43328 1.43317 R8 0.97186 0.97186 0.97183 0.97167 0.97164 A1 107.83501 107.16270 106.51734 106.24126 106.27014 A2 108.30683 109.11540 109.83008 110.11559 110.07822 A3 110.75347 111.04526 111.43534 111.83095 112.14551 A4 108.85340 108.70679 108.52044 108.16044 107.84447 A5 111.05843 110.84274 110.72271 110.78396 110.96043 A6 109.95310 109.89131 109.72906 109.60225 109.42036 A7 110.49075 110.46376 110.49381 110.62483 110.64692 A8 110.54692 110.82259 111.05391 111.27641 111.33726 A9 112.26055 112.14204 112.09016 112.15806 112.33216 A10 107.42932 108.05215 108.50479 108.67667 108.51642 A11 110.87058 110.16431 109.56713 109.15550 109.11988 A12 105.00688 104.99449 104.93824 104.73587 104.65825 A13 106.99851 106.97996 106.98949 106.91591 106.94986 D1 61.00891 51.00925 41.00854 31.00877 21.00855 D2 179.79587 170.73098 161.46896 151.92246 141.77520 D3 -63.31806 -72.29413 -81.50907 -91.12074-101.21323 D4 -58.78436 -67.99041 -77.35673 -87.30535 -97.66501 D5 60.00260 51.73132 43.10368 33.60834 23.10164 D6 176.88867 168.70621 160.12565 150.56514 140.11321 D7 -179.32648 171.83019 162.87662 153.41656 143.45354 D8 -60.53953 -68.44808 -76.66296 -85.66976 -95.77980 D9 56.34655 48.52681 40.35901 31.28704 21.23176 D10 62.82665 62.49385 62.95533 63.74299 64.56708 D11 -61.28951 -60.97774 -60.08693 -59.21953 -58.51656 D12 -177.01705-177.08872-176.41094-175.44398-174.49949 6 7 8 9 10 Eigenvalues -- -154.51121-154.51071-154.51121-154.51253-154.51421 R1 1.09319 1.09308 1.09329 1.09357 1.09392 R2 1.09358 1.09255 1.09165 1.09112 1.09105 R3 1.09197 1.09263 1.09397 1.09505 1.09579 R4 1.53605 1.53829 1.53582 1.53177 1.52687 R5 1.09811 1.09835 1.09890 1.09934 1.09963 R6 1.09101 1.09138 1.09216 1.09271 1.09301 R7 1.43254 1.43020 1.42800 1.42617 1.42552 R8 0.97154 0.97150 0.97151 0.97159 0.97168 A1 106.82955 107.80752 108.92281 109.74827 110.09606 A2 109.39040 108.32975 107.08142 106.28542 106.08578 A3 112.29518 112.18594 111.95205 111.59848 111.28931 A4 107.45878 107.28230 107.23187 107.40506 107.66689 A5 111.38067 111.85496 112.17011 112.24906 111.98833 A6 109.34002 109.20259 109.24778 109.29086 109.47529 A7 110.73202 110.68779 110.71839 110.63975 110.56118 A8 111.29350 111.00570 110.62557 110.31722 110.18981 A9 112.66843 112.97791 113.21384 113.23073 113.05608 A10 107.91179 107.08580 106.24358 105.80108 105.80662 A11 109.47967 110.29209 111.22181 111.89924 112.14776 A12 104.48237 104.47244 104.42074 104.51741 104.66045 A13 106.94575 106.98512 107.01467 107.05813 107.06353 D1 11.00883 1.00849 -8.99123 -18.99137 -28.99142 D2 131.03962 119.78601 108.51890 97.73568 87.61794 D3 -111.98161-123.23972-134.67555-145.53254-155.66500 D4 -108.76490-120.28436-131.79719-142.67425-152.70431 D5 11.26589 -1.50684 -14.28706 -25.94720 -36.09494 D6 128.24467 115.46744 102.51848 90.78458 80.62211 D7 132.62329 121.11931 109.44478 98.27387 87.95873 D8 -107.34592-120.10318-133.04508-144.99908-155.43190 D9 9.63285 -3.12890 -16.23954 -28.26730 -38.71485 D10 65.55062 66.44704 65.79144 64.81494 63.76221 D11 -58.13671 -58.01747 -59.62288 -61.05647 -62.06534 D12 -173.49604-172.78548-173.80785-175.08832-176.29970 11 12 13 14 15 Eigenvalues -- -154.51574-154.51677-154.51712-154.51674-154.51572 R1 1.09411 1.09422 1.09437 1.09428 1.09408 R2 1.09134 1.09179 1.09222 1.09269 1.09311 R3 1.09597 1.09571 1.09505 1.09440 1.09362 R4 1.52310 1.52069 1.51991 1.52060 1.52322 R5 1.09973 1.09965 1.09940 1.09904 1.09861 R6 1.09297 1.09273 1.09228 1.09186 1.09139 R7 1.42587 1.42705 1.42858 1.43034 1.43195 R8 0.97173 0.97179 0.97181 0.97181 0.97176 A1 109.98378 109.50998 108.82089 108.01624 107.25504 A2 106.43405 107.07740 107.84960 108.54298 109.04563 A3 111.08197 110.96974 111.06481 111.20959 111.47588 A4 107.92411 108.13607 108.31209 108.42504 108.51012 A5 111.45889 110.75369 109.95183 109.15427 108.48930 A6 109.78302 110.28271 110.76055 111.39344 111.91163 A7 110.45724 110.43681 110.48333 110.59850 110.71137 A8 110.24313 110.36317 110.53455 110.70809 110.96674 A9 112.78813 112.50567 112.26465 112.08365 112.00358 A10 106.19847 106.77409 107.43516 108.02584 108.44010 A11 111.98374 111.53607 110.87859 110.19705 109.55840 A12 104.81437 104.93616 105.00915 105.01941 104.95532 A13 107.06849 107.05313 107.01642 106.98648 106.95475 D1 -38.99149 -48.99152 -58.99125 -68.99138 -78.99148 D2 78.06788 68.83661 59.79044 50.71093 41.47481 D3 -165.15465-174.33164 176.67389 167.60586 158.40639 D4 -162.02203-170.84229-179.49595 171.93101 163.12593 D5 -44.96267 -53.01416 -60.71426 -68.36667 -76.40778 D6 71.81480 63.81759 56.16920 48.52825 40.52379 D7 78.45275 69.49304 60.82924 52.23338 43.43521 D8 -164.48789-172.67883 179.61093 171.93569 163.90150 D9 -47.71042 -55.84708 -63.50562 -71.16938 -79.16692 D10 62.93108 62.64034 62.77948 63.08066 63.44626 D11 -62.40876 -62.09844 -61.33604 -60.54751 -59.80861 D12 -177.11417-177.33648-177.07554-176.65691-176.06235 16 17 18 19 Eigenvalues -- -154.51425-154.51265-154.51133-154.51072 R1 1.09380 1.09345 1.09303 1.09260 R2 1.09330 1.09333 1.09311 1.09282 R3 1.09306 1.09263 1.09264 1.09305 R4 1.52679 1.53132 1.53543 1.53759 R5 1.09825 1.09805 1.09816 1.09839 R6 1.09107 1.09090 1.09101 1.09141 R7 1.43300 1.43339 1.43248 1.43066 R8 0.97172 0.97162 0.97155 0.97150 A1 106.63957 106.33490 106.48356 107.13070 A2 109.26001 109.13411 108.66388 107.92111 A3 111.64981 111.78243 111.85188 111.83285 A4 108.55818 108.57668 108.49578 108.32149 A5 108.06073 108.02546 108.39826 109.14652 A6 112.45280 112.73316 112.70884 112.29958 A7 110.77138 110.76483 110.76500 110.73548 A8 111.13320 111.30166 111.27838 111.05102 A9 112.09936 112.33108 112.61077 112.95843 A10 108.62432 108.45960 107.96448 107.17990 A11 109.15093 109.05955 109.42586 110.16959 A12 104.84442 104.68469 104.52684 104.42790 A13 106.93555 106.91165 106.95247 106.96781 D1 -88.99142 -98.99137-108.99116-118.99120 D2 31.85909 21.75947 11.11815 -0.03603 D3 148.82095 138.78015 128.10558 116.89975 D4 154.04095 144.35801 133.90774 122.65008 D5 -85.10854 -94.89116-105.98295-118.39475 D6 31.85332 22.12953 11.00448 -1.45896 D7 34.24075 24.38591 13.80063 2.51480 D8 155.09126 145.13675 133.90994 121.46997 D9 -87.94688 -97.84257-109.10263-121.59425 D10 64.02630 64.68184 65.48654 66.02355 D11 -59.08001 -58.50852 -58.16326 -58.39529 D12 -175.29793-174.41172-173.58178-173.19331 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060135 0.088773 0.068313 2 1 0 -0.349129 -0.777457 0.668239 3 1 0 -0.306269 -0.142846 -0.970927 4 1 0 -0.672269 0.936954 0.385568 5 6 0 1.445196 0.382802 0.176565 6 1 0 1.616845 1.382601 0.597745 7 1 0 1.938176 -0.333743 0.835885 8 8 0 2.131112 0.248997 -1.071795 9 1 0 1.794473 0.947919 -1.656595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092604 0.000000 3 H 1.092817 1.758247 0.000000 4 H 1.093055 1.767350 1.772006 0.000000 5 C 1.537593 2.192612 2.158859 2.198732 0.000000 6 H 2.183244 2.921622 2.913090 2.341722 1.098388 7 H 2.181956 2.335969 2.887654 2.938006 1.091407 8 O 2.475294 3.198894 2.470737 3.233595 1.430660 9 H 2.674512 3.602334 2.464352 3.202400 1.949828 6 7 8 9 6 H 0.000000 7 H 1.762329 0.000000 8 O 2.082521 2.004010 0.000000 9 H 2.302727 2.806380 0.971498 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 1.229742 -0.233849 -0.016532 2 1 0 1.847880 0.070783 -0.864404 3 1 0 1.003969 -1.295027 -0.147598 4 1 0 1.825658 -0.119074 0.892578 5 6 0 -0.086834 0.558003 0.045015 6 1 0 -0.154829 1.127262 0.981913 7 1 0 -0.150871 1.276432 -0.774087 8 8 0 -1.243352 -0.268861 -0.114836 9 1 0 -1.282440 -0.854409 0.659383 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3655723 9.0104596 7.9915641 ********************************************************************** 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 -- -20.55623 -11.27548 -11.21842 -1.34615 -1.00581 Alpha occ. eigenvalues -- -0.84559 -0.67967 -0.61648 -0.59870 -0.54452 Alpha occ. eigenvalues -- -0.51933 -0.47587 -0.43743 Alpha virt. eigenvalues -- 0.22150 0.27009 0.27419 0.28120 0.31984 Alpha virt. eigenvalues -- 0.38473 0.41609 0.44156 0.73898 0.74449 Alpha virt. eigenvalues -- 0.79058 0.83131 0.90649 0.96111 1.07536 Alpha virt. eigenvalues -- 1.12378 1.12874 1.14975 1.17756 1.19122 Alpha virt. eigenvalues -- 1.22635 1.26105 1.28788 1.42511 1.59262 Alpha virt. eigenvalues -- 1.67715 1.78345 1.86505 2.05033 2.11320 Alpha virt. eigenvalues -- 2.24376 2.26632 2.37631 2.42457 2.56732 Alpha virt. eigenvalues -- 2.60499 2.74241 2.76434 2.83936 2.98301 Alpha virt. eigenvalues -- 3.18649 4.13804 4.57373 4.84086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217293 0.386166 0.385647 0.382342 0.309899 -0.054323 2 H 0.386166 0.519309 -0.022449 -0.026035 -0.031071 0.003189 3 H 0.385647 -0.022449 0.515809 -0.024671 -0.038832 0.003194 4 H 0.382342 -0.026035 -0.024671 0.538198 -0.033242 -0.003956 5 C 0.309899 -0.031071 -0.038832 -0.033242 4.779639 0.401686 6 H -0.054323 0.003189 0.003194 -0.003956 0.401686 0.581744 7 H -0.044465 -0.004801 0.001989 0.002846 0.411620 -0.034895 8 O -0.050361 0.002499 0.000239 0.002116 0.220042 -0.036783 9 H -0.002217 -0.000075 0.001961 0.000138 -0.027784 -0.005150 7 8 9 1 C -0.044465 -0.050361 -0.002217 2 H -0.004801 0.002499 -0.000075 3 H 0.001989 0.000239 0.001961 4 H 0.002846 0.002116 0.000138 5 C 0.411620 0.220042 -0.027784 6 H -0.034895 -0.036783 -0.005150 7 H 0.524366 -0.038031 0.005753 8 O -0.038031 8.384308 0.256032 9 H 0.005753 0.256032 0.342900 Mulliken atomic charges: 1 1 C -0.529981 2 H 0.173269 3 H 0.177113 4 H 0.162265 5 C 0.008043 6 H 0.145292 7 H 0.175617 8 O -0.740061 9 H 0.428443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017334 5 C 0.328953 8 O -0.311618 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 197.1579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3398 Y= -0.0634 Z= 1.4069 Tot= 1.9438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4832 YY= -18.5919 ZZ= -18.9292 XY= 0.9037 XZ= -2.1552 YZ= -1.5539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4817 YY= 1.4095 ZZ= 1.0722 XY= 0.9037 XZ= -2.1552 YZ= -1.5539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9639 YYY= -2.5372 ZZZ= 0.9653 XYY= -3.4671 XXY= -1.5044 XXZ= 2.6543 XZZ= -2.2123 YZZ= -0.2741 YYZ= 0.8212 XYZ= 1.8235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.3256 YYYY= -52.6488 ZZZZ= -32.8454 XXXY= 5.5392 XXXZ= -4.4531 YYYX= 3.5064 YYYZ= -1.9501 ZZZX= -1.4946 ZZZY= -1.6168 XXYY= -34.5322 XXZZ= -29.7113 YYZZ= -13.6592 XXYZ= -2.7724 YYXZ= -1.7455 ZZXY= 1.9012 N-N= 8.118160431918D+01 E-N=-5.239832027311D+02 KE= 1.537231400061D+02 1\1\GINC-COMPUTE-3-8\Scan\RMP2-FC\6-31G(d)\C2H6O1\CMAYNE2\02-Sep-2015\ 0\\# opt=modredundant MP2/6-31g(d) Geom=PrintInputOrient\\ETOH Dihedra l Scan at MP2/6-31G*\\0,1\C,-0.0601350917,0.0887732376,0.0683132852\H, -0.3491292173,-0.7774568446,0.6682392223\H,-0.306269262,-0.1428458994, -0.9709270858\H,-0.6722685615,0.936954209,0.3855684636\C,1.4451958281, 0.382801621,0.1765654198\H,1.6168452986,1.3826013899,0.5977453697\H,1. 9381757307,-0.3337433334,0.8358853545\O,2.1311118288,0.2489965485,-1.0 717950532\H,1.7944734192,0.9479190609,-1.6565949102\\Version=AM64L-G09 RevA.01\State=1-A\HF=-154.0741331,-154.0737406,-154.072706,-154.071232 4,-154.0697104,-154.0685319,-154.0681228,-154.0685943,-154.0698228,-15 4.0713819,-154.0728336,-154.0738186,-154.0741412,-154.0737449,-154.072 7237,-154.0712918,-154.0697776,-154.0685952,-154.0681105\MP2=-154.5171 224,-154.5167364,-154.515662,-154.514129,-154.5124959,-154.5112115,-15 4.5107093,-154.5112109,-154.5125343,-154.5142059,-154.5157356,-154.516 7709,-154.5171223,-154.5167446,-154.5157217,-154.5142536,-154.5126534, -154.5113312,-154.5107196\RMSD=7.594e-09,2.449e-09,4.316e-09,9.454e-09 ,7.300e-09,7.860e-09,3.625e-09,4.250e-09,8.781e-09,4.971e-09,4.041e-09 ,4.094e-09,3.640e-09,6.051e-09,6.378e-09,9.541e-09,2.553e-09,4.423e-09 ,6.070e-09\PG=C01 [X(C2H6O1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 2 22:29:43 2015.