Entering Gaussian System, Link 0=g09 Input=ETOH.scan1.pos.com Output=ETOH.scan1.pos.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107848/Gau-9800.inp -scrdir=/scratch/cmayne2/107848/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9804. 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.pos.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 10.000 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)= 0.01353789 RMS(Int)= 0.02355017 Iteration 2 RMS(Cart)= 0.00046091 RMS(Int)= 0.02354693 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.02354692 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.02354692 Iteration 1 RMS(Cart)= 0.00817326 RMS(Int)= 0.01416337 Iteration 2 RMS(Cart)= 0.00493197 RMS(Int)= 0.01577277 Iteration 3 RMS(Cart)= 0.00297556 RMS(Int)= 0.01800238 Iteration 4 RMS(Cart)= 0.00179495 RMS(Int)= 0.01965294 Iteration 5 RMS(Cart)= 0.00108265 RMS(Int)= 0.02073136 Iteration 6 RMS(Cart)= 0.00065296 RMS(Int)= 0.02140692 Iteration 7 RMS(Cart)= 0.00039379 RMS(Int)= 0.02182255 Iteration 8 RMS(Cart)= 0.00023748 RMS(Int)= 0.02207601 Iteration 9 RMS(Cart)= 0.00014321 RMS(Int)= 0.02222983 Iteration 10 RMS(Cart)= 0.00008637 RMS(Int)= 0.02232294 Iteration 11 RMS(Cart)= 0.00005208 RMS(Int)= 0.02237921 Iteration 12 RMS(Cart)= 0.00003141 RMS(Int)= 0.02241319 Iteration 13 RMS(Cart)= 0.00001894 RMS(Int)= 0.02243370 Iteration 14 RMS(Cart)= 0.00001142 RMS(Int)= 0.02244607 Iteration 15 RMS(Cart)= 0.00000689 RMS(Int)= 0.02245354 Iteration 16 RMS(Cart)= 0.00000415 RMS(Int)= 0.02245804 Iteration 17 RMS(Cart)= 0.00000250 RMS(Int)= 0.02246075 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.02246239 Iteration 19 RMS(Cart)= 0.00000091 RMS(Int)= 0.02246338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027249 -0.003041 0.022093 2 1 0 -0.514588 0.942302 0.284022 3 1 0 -0.349272 -0.810676 0.686747 4 1 0 -0.374184 -0.221138 -0.990336 5 6 0 1.483285 0.160185 -0.020208 6 1 0 1.870442 0.288920 1.000947 7 1 0 1.930256 -0.776366 -0.361062 8 8 0 1.930205 1.149051 -0.949372 9 1 0 1.589105 2.004763 -0.639832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095344 0.000000 3 H 1.094412 1.806225 0.000000 4 H 1.092218 1.731269 1.777859 0.000000 5 C 1.519916 2.166971 2.191032 2.129964 0.000000 6 H 2.155140 2.574734 2.496991 3.043635 1.099646 7 H 2.139314 3.057322 2.509050 2.452490 1.092287 8 O 2.470362 2.746092 3.422489 2.681288 1.428615 9 H 2.661207 2.531374 3.666581 2.988644 1.948744 6 7 8 9 6 H 0.000000 7 H 1.730168 0.000000 8 O 2.132403 2.013291 0.000000 9 H 2.390695 2.815808 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 1.220274 -0.239851 -0.013488 2 1 0 1.242471 -1.018133 0.756943 3 1 0 2.108485 0.397042 0.042977 4 1 0 1.238955 -0.786674 -0.958780 5 6 0 -0.077252 0.549059 0.051252 6 1 0 -0.081345 1.181692 0.950685 7 1 0 -0.099934 1.260095 -0.777606 8 8 0 -1.248136 -0.253268 -0.110743 9 1 0 -1.281678 -0.863123 0.645140 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7081984 9.0967178 8.0392414 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 81.4161173295 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) = -154.072052529 A.U. after 11 cycles Convg = 0.2541D-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 = 0.1631449189D-01 E2= -0.5393053403D-01 alpha-beta T2 = 0.1022488440D+00 E2= -0.3355575110D+00 beta-beta T2 = 0.1631449189D-01 E2= -0.5393053403D-01 ANorm= 0.1065306448D+01 E2 = -0.4434185791D+00 EUMP2 = -0.15451547110776D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.36D-03 Max=2.67D-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=3.40D-04 Max=3.16D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.81D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.99D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.32D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.79D-07 Max=5.04D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=1.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.51D-08 Max=4.44D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=4.99D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-09 Max=1.49D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.18D-10 Max=2.60D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.85D-11 Max=3.09D-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 -0.001885306 0.007872460 -0.014104071 2 1 -0.000167652 -0.001811722 0.007342019 3 1 0.001252524 0.003278692 0.001554476 4 1 -0.000811105 -0.003860859 -0.000740341 5 6 0.001607050 -0.013961903 0.004112993 6 1 0.002066885 0.009297220 -0.001115292 7 1 0.000800704 0.000261626 -0.003526280 8 8 -0.002830646 -0.001660950 0.006418570 9 1 -0.000032453 0.000585437 0.000057927 ------------------------------------------------------------------- Cartesian Forces: Max 0.014104071 RMS 0.005179614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007478123 RMS 0.002857718 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 0.01897 0.05209 0.05573 0.05950 Eigenvalues --- 0.11544 0.14110 0.15068 0.16000 0.16000 Eigenvalues --- 0.16454 0.21775 0.30301 0.33062 0.34093 Eigenvalues --- 0.34290 0.34553 0.35441 0.39078 0.52134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37349816D-03 EMin= 1.30324800D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.05165776 RMS(Int)= 0.00182244 Iteration 2 RMS(Cart)= 0.00189254 RMS(Int)= 0.00044295 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00044295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044295 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00005094 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00005812 Iteration 4 RMS(Cart)= 0.00000579 RMS(Int)= 0.00006342 Iteration 5 RMS(Cart)= 0.00000347 RMS(Int)= 0.00006686 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00006901 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00007032 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06990 0.00027 0.00000 0.00169 0.00169 2.07159 R2 2.06814 -0.00184 0.00000 -0.00797 -0.00797 2.06017 R3 2.06399 0.00171 0.00000 0.00428 0.00428 2.06827 R4 2.87223 0.00085 0.00000 0.00296 0.00296 2.87519 R5 2.07803 0.00078 0.00000 0.00261 0.00261 2.08064 R6 2.06412 0.00120 0.00000 0.00355 0.00355 2.06768 R7 2.69969 -0.00585 0.00000 -0.01229 -0.01229 2.68740 R8 1.83645 0.00055 0.00000 0.00295 0.00295 1.83940 A1 1.93988 -0.00237 0.00000 -0.02926 -0.02983 1.91005 A2 1.82624 0.00265 0.00000 0.03490 0.03426 1.86050 A3 1.93493 0.00081 0.00000 0.00142 0.00080 1.93573 A4 1.89877 0.00003 0.00000 0.00212 0.00235 1.90112 A5 1.96989 -0.00323 0.00000 -0.02817 -0.02836 1.94152 A6 1.88739 0.00272 0.00000 0.02568 0.02548 1.91287 A7 1.91413 0.00472 0.00000 0.02371 0.02238 1.93651 A8 1.90000 0.00228 0.00000 0.02368 0.02323 1.92323 A9 1.98596 -0.00433 0.00000 -0.02620 -0.02638 1.95958 A10 1.81944 0.00192 0.00000 0.03423 0.03330 1.85274 A11 1.99632 -0.00464 0.00000 -0.05061 -0.05064 1.94568 A12 1.83643 0.00076 0.00000 0.00381 0.00421 1.84064 A13 1.86767 0.00038 0.00000 0.00095 0.00095 1.86862 D1 1.23933 -0.00748 0.00000 0.00000 0.00000 1.23933 D2 -3.06339 -0.00148 0.00000 0.06584 0.06639 -2.99700 D3 -1.02162 -0.00163 0.00000 0.07051 0.07071 -0.95090 D4 -0.94987 -0.00249 0.00000 0.05942 0.05896 -0.89090 D5 1.03060 0.00351 0.00000 0.12526 0.12535 1.15595 D6 3.07237 0.00336 0.00000 0.12993 0.12967 -3.08114 D7 -3.05125 -0.00235 0.00000 0.05694 0.05693 -2.99433 D8 -1.07079 0.00365 0.00000 0.12278 0.12332 -0.94748 D9 0.97098 0.00350 0.00000 0.12745 0.12764 1.09862 D10 1.12014 -0.00071 0.00000 -0.01398 -0.01322 1.10692 D11 -1.09875 0.00067 0.00000 0.02142 0.02045 -1.07830 D12 -3.08467 0.00018 0.00000 0.00298 0.00318 -3.08149 Item Value Threshold Converged? Maximum Force 0.005852 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.136603 0.001800 NO RMS Displacement 0.051893 0.001200 NO Predicted change in Energy=-1.295740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029059 0.002544 -0.000269 2 1 0 -0.503261 0.963291 0.231756 3 1 0 -0.345089 -0.743554 0.729103 4 1 0 -0.390247 -0.293425 -0.990137 5 6 0 1.486121 0.137831 -0.029281 6 1 0 1.887580 0.287342 0.984988 7 1 0 1.940557 -0.784410 -0.403664 8 8 0 1.919062 1.161222 -0.916767 9 1 0 1.572335 2.003159 -0.572727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096238 0.000000 3 H 1.090194 1.784850 0.000000 4 H 1.094483 1.756454 1.777764 0.000000 5 C 1.521485 2.169601 2.169174 2.151740 0.000000 6 H 2.173786 2.596226 2.472456 3.070327 1.101029 7 H 2.159031 3.070907 2.551277 2.453093 1.094168 8 O 2.444929 2.688110 3.385771 2.730255 1.422111 9 H 2.625763 2.456953 3.593843 3.049632 1.944792 6 7 8 9 6 H 0.000000 7 H 1.754940 0.000000 8 O 2.093162 2.012268 0.000000 9 H 2.338778 2.816862 0.973366 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 1.211160 -0.239351 -0.016861 2 1 0 1.200471 -1.060746 0.709040 3 1 0 2.077281 0.396538 0.167541 4 1 0 1.311165 -0.697385 -1.005849 5 6 0 -0.082465 0.558972 0.047406 6 1 0 -0.134876 1.149797 0.975006 7 1 0 -0.122937 1.279423 -0.775099 8 8 0 -1.231804 -0.263243 -0.111914 9 1 0 -1.248848 -0.879406 0.641409 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1103976 9.2509305 8.1487741 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 81.6262764672 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) = -154.073753182 A.U. after 11 cycles Convg = 0.3462D-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 = 0.1626023324D-01 E2= -0.5385735290D-01 alpha-beta T2 = 0.1019659201D+00 E2= -0.3351813252D+00 beta-beta T2 = 0.1626023324D-01 E2= -0.5385735290D-01 ANorm= 0.1065122710D+01 E2 = -0.4428960310D+00 EUMP2 = -0.15451664921287D+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=2.67D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=9.54D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.66D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.11D-08 Max=4.15D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=4.71D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-09 Max=1.25D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.87D-10 Max=2.48D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.50D-11 Max=3.37D-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 0.000535000 0.002503243 -0.006981073 2 1 0.000840990 -0.001388590 0.003678118 3 1 -0.001552528 -0.000735538 0.001946536 4 1 0.000493855 -0.000657930 0.001134358 5 6 -0.000033693 -0.004780022 0.003565188 6 1 -0.001284706 0.002344661 -0.000465130 7 1 -0.000538674 0.001038952 -0.000797797 8 8 0.000921440 0.003084328 -0.001473310 9 1 0.000618315 -0.001409104 -0.000606891 ------------------------------------------------------------------- Cartesian Forces: Max 0.006981073 RMS 0.002279988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002972470 RMS 0.001138952 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.30D-03 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9990D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.01754 0.05350 0.05644 0.05886 Eigenvalues --- 0.11747 0.14224 0.15085 0.15999 0.16343 Eigenvalues --- 0.16557 0.22575 0.30310 0.33048 0.34086 Eigenvalues --- 0.34293 0.34754 0.35537 0.41517 0.52772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60276588D-04 EMin= 1.30321232D-02 Quartic linear search produced a step of 0.02070. Iteration 1 RMS(Cart)= 0.00985310 RMS(Int)= 0.00007148 Iteration 2 RMS(Cart)= 0.00006588 RMS(Int)= 0.00001781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07159 -0.00080 0.00003 -0.00239 -0.00235 2.06924 R2 2.06017 0.00226 -0.00017 0.00651 0.00634 2.06651 R3 2.06827 -0.00101 0.00009 -0.00274 -0.00265 2.06562 R4 2.87519 -0.00030 0.00006 -0.00091 -0.00084 2.87434 R5 2.08064 -0.00058 0.00005 -0.00161 -0.00156 2.07908 R6 2.06768 -0.00083 0.00007 -0.00233 -0.00226 2.06542 R7 2.68740 0.00297 -0.00025 0.00666 0.00640 2.69380 R8 1.83940 -0.00165 0.00006 -0.00322 -0.00316 1.83624 A1 1.91005 -0.00153 -0.00062 -0.01433 -0.01501 1.89504 A2 1.86050 0.00163 0.00071 0.01340 0.01409 1.87459 A3 1.93573 -0.00083 0.00002 -0.00619 -0.00621 1.92952 A4 1.90112 -0.00044 0.00005 -0.00106 -0.00102 1.90010 A5 1.94152 0.00078 -0.00059 0.00296 0.00233 1.94386 A6 1.91287 0.00043 0.00053 0.00570 0.00621 1.91908 A7 1.93651 -0.00105 0.00046 -0.00553 -0.00509 1.93143 A8 1.92323 0.00005 0.00048 -0.00154 -0.00106 1.92217 A9 1.95958 0.00120 -0.00055 0.00496 0.00441 1.96399 A10 1.85274 0.00136 0.00069 0.00867 0.00935 1.86208 A11 1.94568 -0.00054 -0.00105 0.00146 0.00042 1.94609 A12 1.84064 -0.00099 0.00009 -0.00792 -0.00782 1.83282 A13 1.86862 0.00007 0.00002 0.00067 0.00069 1.86930 D1 1.23933 -0.00225 0.00000 0.00000 0.00000 1.23934 D2 -2.99700 -0.00118 0.00137 0.00636 0.00776 -2.98925 D3 -0.95090 -0.00163 0.00146 -0.00143 0.00005 -0.95085 D4 -0.89090 -0.00025 0.00122 0.02058 0.02178 -0.86912 D5 1.15595 0.00081 0.00260 0.02694 0.02953 1.18548 D6 -3.08114 0.00036 0.00268 0.01916 0.02183 -3.05931 D7 -2.99433 -0.00049 0.00118 0.01623 0.01741 -2.97692 D8 -0.94748 0.00058 0.00255 0.02259 0.02516 -0.92232 D9 1.09862 0.00012 0.00264 0.01481 0.01745 1.11607 D10 1.10692 -0.00032 -0.00027 0.00128 0.00102 1.10795 D11 -1.07830 0.00057 0.00042 0.00365 0.00405 -1.07424 D12 -3.08149 -0.00022 0.00007 -0.00284 -0.00277 -3.08426 Item Value Threshold Converged? Maximum Force 0.002972 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.030654 0.001800 NO RMS Displacement 0.009850 0.001200 NO Predicted change in Energy=-8.057817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029311 0.000172 -0.004537 2 1 0 -0.498849 0.961073 0.230436 3 1 0 -0.349680 -0.735152 0.738776 4 1 0 -0.392822 -0.309646 -0.987746 5 6 0 1.485227 0.138152 -0.030847 6 1 0 1.879462 0.284309 0.985846 7 1 0 1.939870 -0.778523 -0.415029 8 8 0 1.924679 1.166741 -0.914553 9 1 0 1.579424 2.006874 -0.569346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094993 0.000000 3 H 1.093550 1.777032 0.000000 4 H 1.093082 1.763501 1.778705 0.000000 5 C 1.521038 2.163798 2.172985 2.154819 0.000000 6 H 2.169103 2.585540 2.463620 3.067756 1.100204 7 H 2.156976 3.064338 2.564213 2.447305 1.092973 8 O 2.450937 2.688268 3.394614 2.748798 1.425500 9 H 2.633228 2.460196 3.598795 3.071006 1.947042 6 7 8 9 6 H 0.000000 7 H 1.759464 0.000000 8 O 2.095769 2.008434 0.000000 9 H 2.340058 2.812858 0.971695 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 1.212714 -0.240444 -0.019150 2 1 0 1.196612 -1.059554 0.707355 3 1 0 2.081661 0.390762 0.186668 4 1 0 1.326019 -0.685380 -1.011129 5 6 0 -0.080410 0.557670 0.047185 6 1 0 -0.126677 1.145370 0.976119 7 1 0 -0.124309 1.272134 -0.778771 8 8 0 -1.236408 -0.261264 -0.111139 9 1 0 -1.255863 -0.876579 0.640659 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2594783 9.1996556 8.1226906 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 81.5582937929 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) = -154.073826038 A.U. after 9 cycles Convg = 0.6116D-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 = 0.1626464358D-01 E2= -0.5385437611D-01 alpha-beta T2 = 0.1019916954D+00 E2= -0.3352010738D+00 beta-beta T2 = 0.1626464358D-01 E2= -0.5385437611D-01 ANorm= 0.1065138950D+01 E2 = -0.4429098260D+00 EUMP2 = -0.15451673586361D+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=2.66D-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=3.33D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.17D-07 Max=4.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.54D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.07D-08 Max=4.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=4.91D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.23D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.95D-10 Max=2.77D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.60D-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 0.000006750 0.001361173 -0.003395182 2 1 -0.000035419 -0.000447618 0.002260054 3 1 -0.000067659 -0.000081896 0.000137016 4 1 0.000008548 0.000059902 0.000385912 5 6 0.000316315 -0.003765426 0.001593826 6 1 -0.000466933 0.002130806 -0.000437350 7 1 0.000064792 0.000201620 0.000014297 8 8 0.000233113 0.000518719 -0.000597272 9 1 -0.000059506 0.000022721 0.000038700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765426 RMS 0.001237850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001790937 RMS 0.000527694 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.67D-05 DEPred=-8.06D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 6.30D-02 DXNew= 8.4853D-01 1.8889D-01 Trust test= 1.08D+00 RLast= 6.30D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.01303 0.01649 0.05387 0.05617 0.05914 Eigenvalues --- 0.11770 0.14061 0.15081 0.15980 0.16368 Eigenvalues --- 0.16739 0.23346 0.30329 0.33194 0.34109 Eigenvalues --- 0.34299 0.34561 0.35464 0.39450 0.52606 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=-2.50876499D-06. DIIS coeffs: 1.08381 -0.08381 Iteration 1 RMS(Cart)= 0.00162317 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06924 0.00011 -0.00020 0.00055 0.00035 2.06959 R2 2.06651 0.00017 0.00053 -0.00006 0.00047 2.06698 R3 2.06562 -0.00037 -0.00022 -0.00103 -0.00125 2.06437 R4 2.87434 0.00000 -0.00007 0.00008 0.00001 2.87435 R5 2.07908 -0.00029 -0.00013 -0.00082 -0.00095 2.07814 R6 2.06542 -0.00015 -0.00019 -0.00029 -0.00048 2.06494 R7 2.69380 0.00079 0.00054 0.00181 0.00235 2.69615 R8 1.83624 0.00005 -0.00026 0.00046 0.00019 1.83643 A1 1.89504 -0.00067 -0.00126 -0.00032 -0.00158 1.89346 A2 1.87459 0.00054 0.00118 -0.00051 0.00067 1.87526 A3 1.92952 0.00008 -0.00052 0.00080 0.00027 1.92979 A4 1.90010 -0.00007 -0.00009 -0.00033 -0.00042 1.89968 A5 1.94386 -0.00036 0.00020 -0.00090 -0.00070 1.94315 A6 1.91908 0.00049 0.00052 0.00124 0.00176 1.92084 A7 1.93143 -0.00004 -0.00043 -0.00125 -0.00168 1.92975 A8 1.92217 0.00053 -0.00009 0.00220 0.00211 1.92428 A9 1.96399 -0.00043 0.00037 -0.00134 -0.00097 1.96302 A10 1.86208 0.00054 0.00078 0.00000 0.00079 1.86287 A11 1.94609 -0.00042 0.00003 0.00056 0.00059 1.94669 A12 1.83282 -0.00010 -0.00066 0.00004 -0.00061 1.83220 A13 1.86930 -0.00008 0.00006 -0.00071 -0.00065 1.86866 D1 1.23934 -0.00179 0.00000 0.00000 0.00000 1.23934 D2 -2.98925 -0.00083 0.00065 0.00060 0.00125 -2.98800 D3 -0.95085 -0.00087 0.00000 0.00125 0.00125 -0.94960 D4 -0.86912 -0.00076 0.00183 0.00046 0.00228 -0.86684 D5 1.18548 0.00021 0.00248 0.00106 0.00353 1.18901 D6 -3.05931 0.00016 0.00183 0.00171 0.00353 -3.05578 D7 -2.97692 -0.00076 0.00146 0.00063 0.00209 -2.97483 D8 -0.92232 0.00020 0.00211 0.00123 0.00334 -0.91899 D9 1.11607 0.00015 0.00146 0.00188 0.00334 1.11941 D10 1.10795 -0.00037 0.00009 -0.00261 -0.00253 1.10542 D11 -1.07424 0.00035 0.00034 -0.00035 -0.00001 -1.07426 D12 -3.08426 -0.00002 -0.00023 -0.00065 -0.00088 -3.08514 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.003458 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-2.622385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028963 0.000402 -0.005302 2 1 0 -0.498126 0.961717 0.229598 3 1 0 -0.349673 -0.733322 0.739808 4 1 0 -0.393779 -0.310893 -0.986824 5 6 0 1.485702 0.137112 -0.031072 6 1 0 1.877810 0.282712 0.985981 7 1 0 1.941637 -0.778302 -0.416003 8 8 0 1.925322 1.167664 -0.914415 9 1 0 1.578069 2.006911 -0.568770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095180 0.000000 3 H 1.093798 1.776376 0.000000 4 H 1.092419 1.763550 1.778103 0.000000 5 C 1.521041 2.164139 2.172674 2.155602 0.000000 6 H 2.167516 2.584228 2.460611 3.066666 1.099702 7 H 2.158314 3.065438 2.566714 2.449178 1.092718 8 O 2.451166 2.687801 3.394967 2.751290 1.426743 9 H 2.631753 2.457723 3.596865 3.071671 1.947767 6 7 8 9 6 H 0.000000 7 H 1.759371 0.000000 8 O 2.096879 2.008846 0.000000 9 H 2.340931 2.812993 0.971798 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 1.212422 -0.240809 -0.019702 2 1 0 1.195664 -1.060886 0.705980 3 1 0 2.081450 0.389641 0.189386 4 1 0 1.328198 -0.683587 -1.011631 5 6 0 -0.079984 0.558428 0.047162 6 1 0 -0.124261 1.144268 0.976774 7 1 0 -0.125652 1.273487 -0.777845 8 8 0 -1.236960 -0.261334 -0.110926 9 1 0 -1.254353 -0.877963 0.639978 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2260797 9.1981337 8.1192772 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 81.5412205795 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) = -154.073798362 A.U. after 9 cycles Convg = 0.1749D-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 = 0.1626799208D-01 E2= -0.5385625392D-01 alpha-beta T2 = 0.1020130062D+00 E2= -0.3352276297D+00 beta-beta T2 = 0.1626799208D-01 E2= -0.5385625392D-01 ANorm= 0.1065152097D+01 E2 = -0.4429401376D+00 EUMP2 = -0.15451673849909D+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=9.55D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.50D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.16D-07 Max=4.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.54D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.08D-08 Max=4.27D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=4.72D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.94D-10 Max=2.64D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.59D-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 -0.000026844 0.001204207 -0.002731913 2 1 0.000099904 -0.000500574 0.002131764 3 1 -0.000022371 -0.000053257 0.000014772 4 1 -0.000065632 0.000007381 -0.000043597 5 6 0.000129494 -0.002935405 0.000951539 6 1 -0.000175766 0.002220911 -0.000246654 7 1 -0.000004595 0.000039818 -0.000015879 8 8 0.000085015 0.000062600 -0.000072412 9 1 -0.000019204 -0.000045682 0.000012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935405 RMS 0.001024023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001723043 RMS 0.000475688 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= -2.64D-06 DEPred=-2.62D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 9.61D-03 DXNew= 8.4853D-01 2.8845D-02 Trust test= 1.00D+00 RLast= 9.61D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.01284 0.01683 0.05387 0.05632 0.05973 Eigenvalues --- 0.11749 0.13747 0.15108 0.15736 0.16430 Eigenvalues --- 0.16773 0.23731 0.30364 0.33631 0.34172 Eigenvalues --- 0.34338 0.34962 0.35624 0.37541 0.52522 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=-3.17014226D-07. DIIS coeffs: 0.99408 0.01105 -0.00513 Iteration 1 RMS(Cart)= 0.00027054 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06959 -0.00002 -0.00001 -0.00004 -0.00006 2.06953 R2 2.06698 0.00005 0.00003 0.00014 0.00017 2.06715 R3 2.06437 0.00006 -0.00001 0.00013 0.00013 2.06450 R4 2.87435 -0.00005 0.00000 -0.00017 -0.00018 2.87417 R5 2.07814 0.00000 0.00000 -0.00002 -0.00002 2.07811 R6 2.06494 -0.00003 -0.00001 -0.00009 -0.00010 2.06484 R7 2.69615 0.00007 0.00002 0.00023 0.00025 2.69640 R8 1.83643 -0.00003 -0.00002 -0.00003 -0.00005 1.83639 A1 1.89346 -0.00057 -0.00007 0.00026 0.00019 1.89365 A2 1.87526 0.00058 0.00007 -0.00047 -0.00041 1.87485 A3 1.92979 -0.00004 -0.00003 -0.00016 -0.00019 1.92960 A4 1.89968 -0.00003 0.00000 -0.00014 -0.00014 1.89955 A5 1.94315 -0.00030 0.00002 0.00013 0.00015 1.94330 A6 1.92084 0.00037 0.00002 0.00036 0.00038 1.92122 A7 1.92975 0.00016 -0.00002 0.00022 0.00021 1.92996 A8 1.92428 0.00029 -0.00002 0.00013 0.00011 1.92439 A9 1.96302 -0.00023 0.00003 0.00007 0.00009 1.96312 A10 1.86287 0.00054 0.00004 0.00005 0.00010 1.86297 A11 1.94669 -0.00064 0.00000 -0.00016 -0.00016 1.94653 A12 1.83220 -0.00007 -0.00004 -0.00034 -0.00037 1.83183 A13 1.86866 -0.00007 0.00001 -0.00048 -0.00048 1.86818 D1 1.23934 -0.00172 0.00000 0.00000 0.00000 1.23934 D2 -2.98800 -0.00078 0.00003 0.00028 0.00031 -2.98769 D3 -0.94960 -0.00082 -0.00001 -0.00002 -0.00002 -0.94962 D4 -0.86684 -0.00078 0.00010 -0.00031 -0.00021 -0.86705 D5 1.18901 0.00017 0.00013 -0.00003 0.00011 1.18912 D6 -3.05578 0.00012 0.00009 -0.00032 -0.00023 -3.05601 D7 -2.97483 -0.00079 0.00008 -0.00046 -0.00038 -2.97522 D8 -0.91899 0.00015 0.00011 -0.00018 -0.00007 -0.91905 D9 1.11941 0.00010 0.00007 -0.00048 -0.00041 1.11901 D10 1.10542 -0.00022 0.00002 -0.00061 -0.00059 1.10483 D11 -1.07426 0.00024 0.00002 -0.00083 -0.00081 -1.07507 D12 -3.08514 -0.00004 -0.00001 -0.00063 -0.00064 -3.08578 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.098157D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.521 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4267 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4873 -DE/DX = -0.0006 ! ! A2 A(2,1,4) 107.4443 -DE/DX = 0.0006 ! ! A3 A(2,1,5) 110.5689 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8439 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3344 -DE/DX = -0.0003 ! ! A6 A(4,1,5) 110.0562 -DE/DX = 0.0004 ! ! A7 A(1,5,6) 110.5665 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.2533 -DE/DX = 0.0003 ! ! A9 A(1,5,8) 112.4729 -DE/DX = -0.0002 ! ! A10 A(6,5,7) 106.7345 -DE/DX = 0.0005 ! ! A11 A(6,5,8) 111.537 -DE/DX = -0.0006 ! ! A12 A(7,5,8) 104.9776 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0661 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 71.0089 -DE/DX = -0.0017 ! ! D2 D(2,1,5,7) -171.1998 -DE/DX = -0.0008 ! ! D3 D(2,1,5,8) -54.4082 -DE/DX = -0.0008 ! ! D4 D(3,1,5,6) -49.6661 -DE/DX = -0.0008 ! ! D5 D(3,1,5,7) 68.1253 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) -175.0831 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -170.4453 -DE/DX = -0.0008 ! ! D8 D(4,1,5,7) -52.654 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 64.1376 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) 63.3361 -DE/DX = -0.0002 ! ! D11 D(6,5,8,9) -61.5505 -DE/DX = 0.0002 ! ! D12 D(7,5,8,9) -176.7657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01381793 RMS(Int)= 0.02355949 Iteration 2 RMS(Cart)= 0.00044406 RMS(Int)= 0.02355629 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.02355629 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.02355629 Iteration 1 RMS(Cart)= 0.00835116 RMS(Int)= 0.01417909 Iteration 2 RMS(Cart)= 0.00504305 RMS(Int)= 0.01578962 Iteration 3 RMS(Cart)= 0.00304460 RMS(Int)= 0.01802272 Iteration 4 RMS(Cart)= 0.00183772 RMS(Int)= 0.01967711 Iteration 5 RMS(Cart)= 0.00110909 RMS(Int)= 0.02075875 Iteration 6 RMS(Cart)= 0.00066929 RMS(Int)= 0.02143675 Iteration 7 RMS(Cart)= 0.00040386 RMS(Int)= 0.02185413 Iteration 8 RMS(Cart)= 0.00024369 RMS(Int)= 0.02210880 Iteration 9 RMS(Cart)= 0.00014704 RMS(Int)= 0.02226344 Iteration 10 RMS(Cart)= 0.00008872 RMS(Int)= 0.02235711 Iteration 11 RMS(Cart)= 0.00005353 RMS(Int)= 0.02241375 Iteration 12 RMS(Cart)= 0.00003230 RMS(Int)= 0.02244797 Iteration 13 RMS(Cart)= 0.00001949 RMS(Int)= 0.02246863 Iteration 14 RMS(Cart)= 0.00001176 RMS(Int)= 0.02248110 Iteration 15 RMS(Cart)= 0.00000709 RMS(Int)= 0.02248863 Iteration 16 RMS(Cart)= 0.00000428 RMS(Int)= 0.02249317 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.02249592 Iteration 18 RMS(Cart)= 0.00000156 RMS(Int)= 0.02249757 Iteration 19 RMS(Cart)= 0.00000094 RMS(Int)= 0.02249857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027678 -0.004492 0.022551 2 1 0 -0.517020 0.963869 0.173699 3 1 0 -0.353151 -0.743258 0.760717 4 1 0 -0.373919 -0.318073 -0.965044 5 6 0 1.483400 0.159951 -0.032463 6 1 0 1.887553 0.227477 0.988312 7 1 0 1.920399 -0.763538 -0.419960 8 8 0 1.923197 1.183921 -0.923551 9 1 0 1.595218 2.028142 -0.571262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095455 0.000000 3 H 1.093891 1.812657 0.000000 4 H 1.092502 1.720636 1.777489 0.000000 5 C 1.520995 2.165749 2.194958 2.132569 0.000000 6 H 2.157456 2.643452 2.452526 3.037677 1.099946 7 H 2.137048 3.045879 2.561921 2.399886 1.092683 8 O 2.472519 2.684593 3.425280 2.744895 1.426876 9 H 2.667959 2.479757 3.640188 3.088250 1.947548 6 7 8 9 6 H 0.000000 7 H 1.722330 0.000000 8 O 2.138055 2.011520 0.000000 9 H 2.400026 2.814625 0.971795 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 -1.221841 -0.239362 0.009487 2 1 0 -1.178611 -1.108435 -0.655995 3 1 0 -2.105526 0.375870 -0.183352 4 1 0 -1.310648 -0.680036 1.005218 5 6 0 0.078601 0.547310 -0.049040 6 1 0 0.078868 1.200048 -0.934373 7 1 0 0.098273 1.250462 0.787110 8 8 0 1.248627 -0.253939 0.109114 9 1 0 1.288067 -0.854086 -0.654203 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7809181 9.0855128 8.0263414 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 81.4082552517 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) = -154.070938863 A.U. after 13 cycles Convg = 0.7807D-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 = 0.1630575323D-01 E2= -0.5391917719D-01 alpha-beta T2 = 0.1022540940D+00 E2= -0.3355649953D+00 beta-beta T2 = 0.1630575323D-01 E2= -0.5391917719D-01 ANorm= 0.1065300709D+01 E2 = -0.4434033497D+00 EUMP2 = -0.15451434221267D+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=2.63D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.49D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.79D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.71D-07 Max=4.46D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.59D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=4.21D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.28D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-09 Max=1.33D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.04D-10 Max=2.34D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.74D-11 Max=3.03D-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 -0.002257735 0.007746255 -0.016923235 2 1 -0.000186578 -0.001296950 0.009648820 3 1 0.001137151 0.003399526 0.001260608 4 1 -0.000760587 -0.003983918 -0.000361924 5 6 0.001966105 -0.016657180 0.004342455 6 1 0.001973134 0.011500109 -0.000695175 7 1 0.000799389 0.000473491 -0.003579609 8 8 -0.002646604 -0.001739382 0.006209603 9 1 -0.000024274 0.000558048 0.000098456 ------------------------------------------------------------------- Cartesian Forces: Max 0.016923235 RMS 0.006014597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009133102 RMS 0.003206929 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 --- 0.01284 0.01684 0.05305 0.05597 0.06053 Eigenvalues --- 0.11705 0.13833 0.15081 0.15735 0.16444 Eigenvalues --- 0.16811 0.23744 0.30365 0.33629 0.34174 Eigenvalues --- 0.34341 0.34961 0.35630 0.37534 0.52530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31303473D-03 EMin= 1.28444445D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05295750 RMS(Int)= 0.00208491 Iteration 2 RMS(Cart)= 0.00210293 RMS(Int)= 0.00043125 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00043124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043124 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00003781 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00004210 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00004804 Iteration 4 RMS(Cart)= 0.00000491 RMS(Int)= 0.00005243 Iteration 5 RMS(Cart)= 0.00000295 RMS(Int)= 0.00005528 Iteration 6 RMS(Cart)= 0.00000177 RMS(Int)= 0.00005706 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005815 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07011 0.00027 0.00000 -0.00062 -0.00062 2.06949 R2 2.06715 -0.00178 0.00000 -0.00047 -0.00047 2.06669 R3 2.06453 0.00171 0.00000 0.00178 0.00178 2.06631 R4 2.87426 0.00119 0.00000 0.00223 0.00223 2.87650 R5 2.07860 0.00079 0.00000 0.00035 0.00035 2.07895 R6 2.06487 0.00119 0.00000 0.00050 0.00050 2.06537 R7 2.69640 -0.00561 0.00000 -0.00291 -0.00291 2.69349 R8 1.83643 0.00053 0.00000 -0.00026 -0.00026 1.83617 A1 1.95086 -0.00298 0.00000 -0.03929 -0.04010 1.91077 A2 1.80996 0.00332 0.00000 0.04146 0.04076 1.85072 A3 1.93179 0.00094 0.00000 -0.00281 -0.00360 1.92820 A4 1.89850 0.00001 0.00000 -0.00059 -0.00037 1.89813 A5 1.97471 -0.00342 0.00000 -0.02262 -0.02294 1.95178 A6 1.88935 0.00293 0.00000 0.03218 0.03196 1.92131 A7 1.91570 0.00504 0.00000 0.02064 0.01953 1.93523 A8 1.89524 0.00262 0.00000 0.02328 0.02283 1.91806 A9 1.98929 -0.00457 0.00000 -0.02072 -0.02087 1.96842 A10 1.80703 0.00248 0.00000 0.03921 0.03827 1.84530 A11 2.00672 -0.00526 0.00000 -0.04685 -0.04688 1.95984 A12 1.83566 0.00065 0.00000 -0.00636 -0.00605 1.82961 A13 1.86817 0.00034 0.00000 -0.00186 -0.00186 1.86631 D1 1.41387 -0.00913 0.00000 0.00000 0.00000 1.41387 D2 -2.90526 -0.00224 0.00000 0.06917 0.06971 -2.83556 D3 -0.86562 -0.00242 0.00000 0.06431 0.06451 -0.80110 D4 -0.79123 -0.00322 0.00000 0.07264 0.07213 -0.71910 D5 1.17283 0.00368 0.00000 0.14181 0.14183 1.31466 D6 -3.07071 0.00349 0.00000 0.13695 0.13664 -2.93407 D7 -2.89667 -0.00309 0.00000 0.06551 0.06551 -2.83115 D8 -0.93261 0.00381 0.00000 0.13468 0.13522 -0.79739 D9 1.10704 0.00362 0.00000 0.12982 0.13003 1.23706 D10 1.12895 -0.00095 0.00000 -0.01572 -0.01515 1.11379 D11 -1.10474 0.00095 0.00000 0.01744 0.01670 -1.08803 D12 -3.08036 0.00016 0.00000 -0.00283 -0.00266 -3.08302 Item Value Threshold Converged? Maximum Force 0.005610 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.145954 0.001800 NO RMS Displacement 0.053152 0.001200 NO Predicted change in Energy=-1.274382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029132 -0.002494 -0.001939 2 1 0 -0.502354 0.977183 0.122967 3 1 0 -0.354195 -0.669598 0.801406 4 1 0 -0.394704 -0.395308 -0.954658 5 6 0 1.485918 0.139141 -0.041800 6 1 0 1.898689 0.223844 0.974437 7 1 0 1.932664 -0.762297 -0.468842 8 8 0 1.919064 1.198530 -0.891305 9 1 0 1.582050 2.025000 -0.507266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095128 0.000000 3 H 1.093644 1.787210 0.000000 4 H 1.093444 1.748312 1.777818 0.000000 5 C 1.522178 2.163952 2.179695 2.157704 0.000000 6 H 2.172794 2.656601 2.429746 3.060132 1.100132 7 H 2.154981 3.050465 2.617603 2.405689 1.092949 8 O 2.455381 2.634579 3.394537 2.810313 1.425335 9 H 2.638559 2.416579 3.566865 3.156835 1.944830 6 7 8 9 6 H 0.000000 7 H 1.748337 0.000000 8 O 2.105094 2.005867 0.000000 9 H 2.353692 2.809525 0.971657 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 -1.215297 -0.238610 0.015367 2 1 0 -1.141662 -1.140215 -0.601880 3 1 0 -2.072946 0.356970 -0.309874 4 1 0 -1.395178 -0.585509 1.036604 5 6 0 0.081526 0.556073 -0.045905 6 1 0 0.123415 1.168383 -0.958929 7 1 0 0.124516 1.262599 0.786868 8 8 0 1.238153 -0.262180 0.109841 9 1 0 1.259264 -0.869560 -0.648289 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3189184 9.1768042 8.0973744 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 81.5156154159 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) = -154.072688018 A.U. after 11 cycles Convg = 0.2897D-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 = 0.1625995438D-01 E2= -0.5384359723D-01 alpha-beta T2 = 0.1020391870D+00 E2= -0.3352558932D+00 beta-beta T2 = 0.1625995438D-01 E2= -0.5384359723D-01 ANorm= 0.1065156841D+01 E2 = -0.4429430877D+00 EUMP2 = -0.15451563110539D+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=2.53D-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=3.34D-04 Max=3.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.12D-07 Max=3.89D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.07D-08 Max=4.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=5.06D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.10D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.82D-10 Max=2.18D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.38D-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 -0.001241093 0.002087008 -0.006527473 2 1 0.000156090 -0.000524084 0.005048694 3 1 0.000011786 0.000633143 0.000010519 4 1 0.000376811 -0.000581731 0.000387551 5 6 0.001458623 -0.007071911 0.001165260 6 1 -0.000659185 0.004934623 -0.000254615 7 1 0.000021116 -0.000023473 -0.000376201 8 8 -0.000217126 0.000231909 0.000658854 9 1 0.000092978 0.000314516 -0.000112588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071911 RMS 0.002391876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003907020 RMS 0.001104112 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= -1.29D-03 DEPred=-1.27D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 8.4853D-01 9.6233D-01 Trust test= 1.01D+00 RLast= 3.21D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01641 0.05370 0.05600 0.05956 Eigenvalues --- 0.11788 0.13703 0.15081 0.15762 0.16520 Eigenvalues --- 0.16803 0.23784 0.30285 0.33674 0.34147 Eigenvalues --- 0.34335 0.35064 0.35639 0.37542 0.52502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.84500833D-05 EMin= 1.28651749D-02 Quartic linear search produced a step of 0.13888. Iteration 1 RMS(Cart)= 0.00905137 RMS(Int)= 0.00008989 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00006655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006655 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000616 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06949 0.00004 -0.00009 0.00005 -0.00003 2.06946 R2 2.06669 -0.00038 -0.00006 -0.00081 -0.00088 2.06581 R3 2.06631 -0.00025 0.00025 -0.00128 -0.00104 2.06527 R4 2.87650 0.00051 0.00031 0.00131 0.00162 2.87812 R5 2.07895 -0.00010 0.00005 -0.00054 -0.00049 2.07846 R6 2.06537 0.00017 0.00007 0.00013 0.00020 2.06557 R7 2.69349 0.00004 -0.00040 0.00197 0.00157 2.69506 R8 1.83617 0.00019 -0.00004 0.00044 0.00040 1.83657 A1 1.91077 -0.00150 -0.00557 -0.00223 -0.00793 1.90284 A2 1.85072 0.00175 0.00566 0.00412 0.00968 1.86040 A3 1.92820 0.00005 -0.00050 -0.00022 -0.00084 1.92735 A4 1.89813 0.00005 -0.00005 -0.00036 -0.00038 1.89775 A5 1.95178 -0.00063 -0.00319 0.00109 -0.00215 1.94962 A6 1.92131 0.00040 0.00444 -0.00227 0.00213 1.92344 A7 1.93523 0.00015 0.00271 -0.00560 -0.00307 1.93216 A8 1.91806 0.00071 0.00317 0.00059 0.00370 1.92176 A9 1.96842 -0.00059 -0.00290 0.00176 -0.00118 1.96725 A10 1.84530 0.00135 0.00531 0.00189 0.00708 1.85237 A11 1.95984 -0.00146 -0.00651 -0.00040 -0.00694 1.95290 A12 1.82961 0.00004 -0.00084 0.00231 0.00151 1.83112 A13 1.86631 0.00053 -0.00026 0.00297 0.00271 1.86901 D1 1.41387 -0.00391 0.00000 0.00000 0.00000 1.41387 D2 -2.83556 -0.00174 0.00968 -0.00066 0.00910 -2.82646 D3 -0.80110 -0.00160 0.00896 0.00369 0.01267 -0.78844 D4 -0.71910 -0.00158 0.01002 0.00226 0.01220 -0.70690 D5 1.31466 0.00059 0.01970 0.00160 0.02129 1.33596 D6 -2.93407 0.00073 0.01898 0.00594 0.02487 -2.90921 D7 -2.83115 -0.00150 0.00910 0.00354 0.01265 -2.81850 D8 -0.79739 0.00067 0.01878 0.00289 0.02174 -0.77565 D9 1.23706 0.00082 0.01806 0.00723 0.02532 1.26238 D10 1.11379 -0.00065 -0.00210 -0.00185 -0.00387 1.10993 D11 -1.08803 0.00083 0.00232 0.00464 0.00684 -1.08119 D12 -3.08302 -0.00010 -0.00037 0.00128 0.00094 -3.08208 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.027581 0.001800 NO RMS Displacement 0.009056 0.001200 NO Predicted change in Energy=-2.789955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029810 -0.002928 -0.005317 2 1 0 -0.500218 0.978497 0.116287 3 1 0 -0.354686 -0.657058 0.808079 4 1 0 -0.396776 -0.409904 -0.950899 5 6 0 1.486384 0.135569 -0.045369 6 1 0 1.895927 0.222524 0.971703 7 1 0 1.934532 -0.762885 -0.477465 8 8 0 1.919880 1.202789 -0.886244 9 1 0 1.582766 2.027395 -0.497775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095110 0.000000 3 H 1.093180 1.781795 0.000000 4 H 1.092895 1.754207 1.776756 0.000000 5 C 1.523033 2.164081 2.178571 2.159587 0.000000 6 H 2.171142 2.654193 2.421920 3.058243 1.099874 7 H 2.158494 3.051715 2.627612 2.404939 1.093052 8 O 2.455825 2.629116 3.391668 2.823447 1.426165 9 H 2.639153 2.411655 3.558829 3.172433 1.947554 6 7 8 9 6 H 0.000000 7 H 1.752887 0.000000 8 O 2.100824 2.007782 0.000000 9 H 2.348403 2.812439 0.971869 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 -1.215494 -0.239036 0.017013 2 1 0 -1.136173 -1.147689 -0.589061 3 1 0 -2.068205 0.349051 -0.332388 4 1 0 -1.409591 -0.563742 1.042347 5 6 0 0.081440 0.556962 -0.046077 6 1 0 0.125072 1.156929 -0.966870 7 1 0 0.126354 1.268488 0.782463 8 8 0 1.238451 -0.262074 0.110294 9 1 0 1.259261 -0.873997 -0.644455 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2887307 9.1697091 8.0944522 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 81.4933024270 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) = -154.072759768 A.U. after 9 cycles Convg = 0.8454D-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 = 0.1625618532D-01 E2= -0.5383162490D-01 alpha-beta T2 = 0.1020324641D+00 E2= -0.3352350596D+00 beta-beta T2 = 0.1625618532D-01 E2= -0.5383162490D-01 ANorm= 0.1065150147D+01 E2 = -0.4428983094D+00 EUMP2 = -0.15451565807756D+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=2.51D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.62D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.11D-07 Max=3.81D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.03D-08 Max=4.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=5.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.06D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.82D-10 Max=2.25D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.38D-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 -0.000573403 0.001639401 -0.005336586 2 1 0.000186024 -0.000484644 0.004019629 3 1 -0.000000279 -0.000084824 0.000074465 4 1 -0.000032850 -0.000001181 0.000085966 5 6 0.000865953 -0.004817789 0.001458698 6 1 -0.000406120 0.003920230 -0.000182515 7 1 -0.000010185 0.000185013 -0.000075159 8 8 -0.000070264 -0.000173903 -0.000076407 9 1 0.000041125 -0.000182303 0.000031908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005336586 RMS 0.001822857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003114339 RMS 0.000863671 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= -2.70D-05 DEPred=-2.79D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 5.57D-02 DXNew= 1.4270D+00 1.6720D-01 Trust test= 9.67D-01 RLast= 5.57D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01287 0.01537 0.05443 0.05800 0.05974 Eigenvalues --- 0.11804 0.13935 0.15119 0.15865 0.16605 Eigenvalues --- 0.16850 0.23784 0.29963 0.33702 0.34186 Eigenvalues --- 0.34515 0.35136 0.35668 0.37529 0.52594 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=-1.51777806D-06. DIIS coeffs: 0.95526 0.04474 Iteration 1 RMS(Cart)= 0.00081484 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06946 -0.00007 0.00000 -0.00022 -0.00021 2.06924 R2 2.06581 0.00011 0.00004 0.00035 0.00039 2.06620 R3 2.06527 -0.00006 0.00005 -0.00024 -0.00020 2.06507 R4 2.87812 0.00029 -0.00007 0.00103 0.00096 2.87907 R5 2.07846 -0.00001 0.00002 -0.00010 -0.00008 2.07838 R6 2.06557 -0.00013 -0.00001 -0.00035 -0.00036 2.06521 R7 2.69506 -0.00025 -0.00007 -0.00053 -0.00060 2.69447 R8 1.83657 -0.00016 -0.00002 -0.00033 -0.00035 1.83621 A1 1.90284 -0.00103 0.00035 -0.00062 -0.00026 1.90258 A2 1.86040 0.00112 -0.00043 0.00085 0.00042 1.86081 A3 1.92735 -0.00004 0.00004 0.00005 0.00009 1.92744 A4 1.89775 -0.00002 0.00002 -0.00039 -0.00037 1.89738 A5 1.94962 -0.00063 0.00010 -0.00076 -0.00066 1.94896 A6 1.92344 0.00067 -0.00010 0.00092 0.00083 1.92426 A7 1.93216 0.00023 0.00014 0.00014 0.00028 1.93245 A8 1.92176 0.00056 -0.00017 0.00012 -0.00004 1.92172 A9 1.96725 -0.00047 0.00005 -0.00011 -0.00005 1.96719 A10 1.85237 0.00099 -0.00032 0.00074 0.00042 1.85280 A11 1.95290 -0.00100 0.00031 0.00081 0.00112 1.95402 A12 1.83112 -0.00021 -0.00007 -0.00175 -0.00182 1.82929 A13 1.86901 -0.00019 -0.00012 -0.00086 -0.00098 1.86803 D1 1.41387 -0.00311 0.00000 0.00000 0.00000 1.41387 D2 -2.82646 -0.00142 -0.00041 0.00107 0.00067 -2.82579 D3 -0.78844 -0.00161 -0.00057 -0.00111 -0.00167 -0.79011 D4 -0.70690 -0.00135 -0.00055 0.00127 0.00072 -0.70618 D5 1.33596 0.00035 -0.00095 0.00234 0.00139 1.33734 D6 -2.90921 0.00016 -0.00111 0.00016 -0.00095 -2.91015 D7 -2.81850 -0.00136 -0.00057 0.00164 0.00107 -2.81743 D8 -0.77565 0.00034 -0.00097 0.00271 0.00174 -0.77391 D9 1.26238 0.00015 -0.00113 0.00053 -0.00060 1.26178 D10 1.10993 -0.00036 0.00017 0.00215 0.00233 1.11225 D11 -1.08119 0.00050 -0.00031 0.00140 0.00109 -1.08010 D12 -3.08208 -0.00007 -0.00004 0.00113 0.00109 -3.08099 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.002158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030180 -0.002846 -0.005605 2 1 0 -0.500905 0.978257 0.116346 3 1 0 -0.354623 -0.657145 0.808105 4 1 0 -0.397397 -0.410334 -0.950748 5 6 0 1.486500 0.136083 -0.045019 6 1 0 1.895907 0.222595 0.972101 7 1 0 1.934865 -0.761609 -0.477991 8 8 0 1.919971 1.202269 -0.886684 9 1 0 1.583863 2.026729 -0.497503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094997 0.000000 3 H 1.093387 1.781704 0.000000 4 H 1.092790 1.754306 1.776600 0.000000 5 C 1.523539 2.164504 2.178708 2.160552 0.000000 6 H 2.171760 2.654817 2.421926 3.058952 1.099832 7 H 2.158766 3.051778 2.628062 2.405481 1.092862 8 O 2.455950 2.629998 3.391682 2.823966 1.425850 9 H 2.639370 2.412957 3.558865 3.173342 1.946474 6 7 8 9 6 H 0.000000 7 H 1.752981 0.000000 8 O 2.101290 2.006008 0.000000 9 H 2.347766 2.810412 0.971682 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 -1.215761 -0.238873 0.017020 2 1 0 -1.137474 -1.146622 -0.590336 3 1 0 -2.068109 0.350537 -0.331682 4 1 0 -1.410432 -0.564403 1.041873 5 6 0 0.081916 0.556882 -0.046061 6 1 0 0.125313 1.158234 -0.965911 7 1 0 0.128126 1.266589 0.783715 8 8 0 1.238303 -0.262489 0.110296 9 1 0 1.259218 -0.872475 -0.645777 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2931372 9.1680207 8.0938586 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 81.4936713225 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) = -154.072770477 A.U. after 8 cycles Convg = 0.9840D-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 = 0.1625546254D-01 E2= -0.5383040090D-01 alpha-beta T2 = 0.1020281455D+00 E2= -0.3352275567D+00 beta-beta T2 = 0.1625546254D-01 E2= -0.5383040090D-01 ANorm= 0.1065147441D+01 E2 = -0.4428883585D+00 EUMP2 = -0.15451565883596D+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=2.52D-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=3.33D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.45D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.08D-07 Max=3.78D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.02D-08 Max=4.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=5.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.05D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.82D-10 Max=2.28D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.38D-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 -0.000325646 0.001501912 -0.004991627 2 1 0.000165656 -0.000409090 0.003986544 3 1 0.000016638 -0.000003565 -0.000012016 4 1 0.000030142 0.000012594 -0.000001604 5 6 0.000565957 -0.005134685 0.001139800 6 1 -0.000403650 0.003988514 -0.000182597 7 1 -0.000028988 -0.000066047 0.000052452 8 8 -0.000040361 0.000028110 0.000014827 9 1 0.000020252 0.000082258 -0.000005779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134685 RMS 0.001799935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003100120 RMS 0.000854530 Search for a local minimum. Step number 4 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 4 DE= -7.58D-07 DEPred=-1.00D-06 R= 7.57D-01 SS= 1.41D+00 RLast= 5.29D-03 DXNew= 1.4270D+00 1.5874D-02 Trust test= 7.57D-01 RLast= 5.29D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01206 0.01631 0.05473 0.05931 0.06339 Eigenvalues --- 0.11955 0.14262 0.15014 0.16335 0.16581 Eigenvalues --- 0.17545 0.23767 0.29655 0.33733 0.34186 Eigenvalues --- 0.34527 0.35315 0.35614 0.39292 0.53129 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=-8.46185957D-07. DIIS coeffs: 0.79427 0.19644 0.00929 Iteration 1 RMS(Cart)= 0.00033135 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06924 0.00001 0.00004 -0.00004 0.00001 2.06925 R2 2.06620 -0.00001 -0.00007 0.00002 -0.00005 2.06615 R3 2.06507 -0.00001 0.00005 -0.00006 -0.00001 2.06507 R4 2.87907 -0.00001 -0.00021 0.00024 0.00003 2.87910 R5 2.07838 -0.00001 0.00002 -0.00001 0.00002 2.07840 R6 2.06521 0.00002 0.00007 -0.00002 0.00005 2.06526 R7 2.69447 0.00007 0.00011 -0.00009 0.00001 2.69448 R8 1.83621 0.00006 0.00007 0.00001 0.00008 1.83630 A1 1.90258 -0.00103 0.00013 0.00017 0.00030 1.90287 A2 1.86081 0.00115 -0.00018 0.00016 -0.00001 1.86080 A3 1.92744 -0.00005 -0.00001 -0.00014 -0.00015 1.92729 A4 1.89738 0.00003 0.00008 0.00004 0.00012 1.89749 A5 1.94896 -0.00056 0.00016 -0.00016 0.00000 1.94896 A6 1.92426 0.00053 -0.00019 -0.00005 -0.00024 1.92402 A7 1.93245 0.00023 -0.00003 -0.00020 -0.00023 1.93222 A8 1.92172 0.00047 -0.00003 -0.00027 -0.00030 1.92142 A9 1.96719 -0.00049 0.00002 0.00002 0.00004 1.96724 A10 1.85280 0.00098 -0.00015 0.00002 -0.00014 1.85266 A11 1.95402 -0.00108 -0.00017 0.00023 0.00007 1.95409 A12 1.82929 0.00000 0.00036 0.00021 0.00057 1.82987 A13 1.86803 0.00010 0.00018 0.00027 0.00044 1.86847 D1 1.41387 -0.00310 0.00000 0.00000 0.00000 1.41387 D2 -2.82579 -0.00147 -0.00022 -0.00027 -0.00049 -2.82629 D3 -0.79011 -0.00146 0.00023 -0.00017 0.00006 -0.79005 D4 -0.70618 -0.00137 -0.00026 -0.00001 -0.00027 -0.70645 D5 1.33734 0.00026 -0.00048 -0.00028 -0.00076 1.33658 D6 -2.91015 0.00026 -0.00004 -0.00018 -0.00021 -2.91037 D7 -2.81743 -0.00140 -0.00034 0.00008 -0.00025 -2.81768 D8 -0.77391 0.00023 -0.00056 -0.00019 -0.00075 -0.77465 D9 1.26178 0.00024 -0.00011 -0.00009 -0.00020 1.26158 D10 1.11225 -0.00041 -0.00044 0.00126 0.00081 1.11307 D11 -1.08010 0.00054 -0.00029 0.00132 0.00103 -1.07907 D12 -3.08099 -0.00010 -0.00023 0.00107 0.00084 -3.08015 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.138878D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5235 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0998 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4258 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0096 -DE/DX = -0.001 ! ! A2 A(2,1,4) 106.6168 -DE/DX = 0.0011 ! ! A3 A(2,1,5) 110.4341 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 108.7116 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.6674 -DE/DX = -0.0006 ! ! A6 A(4,1,5) 110.2521 -DE/DX = 0.0005 ! ! A7 A(1,5,6) 110.721 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.1064 -DE/DX = 0.0005 ! ! A9 A(1,5,8) 112.7119 -DE/DX = -0.0005 ! ! A10 A(6,5,7) 106.1575 -DE/DX = 0.001 ! ! A11 A(6,5,8) 111.9572 -DE/DX = -0.0011 ! ! A12 A(7,5,8) 104.8109 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0303 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) 81.0087 -DE/DX = -0.0031 ! ! D2 D(2,1,5,7) -161.9061 -DE/DX = -0.0015 ! ! D3 D(2,1,5,8) -45.2699 -DE/DX = -0.0015 ! ! D4 D(3,1,5,6) -40.461 -DE/DX = -0.0014 ! ! D5 D(3,1,5,7) 76.6242 -DE/DX = 0.0003 ! ! D6 D(3,1,5,8) -166.7396 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -161.4268 -DE/DX = -0.0014 ! ! D8 D(4,1,5,7) -44.3416 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 72.2946 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 63.7274 -DE/DX = -0.0004 ! ! D11 D(6,5,8,9) -61.8851 -DE/DX = 0.0005 ! ! D12 D(7,5,8,9) -176.5276 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01414053 RMS(Int)= 0.02356154 Iteration 2 RMS(Cart)= 0.00042667 RMS(Int)= 0.02355839 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.02355839 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.02355839 Iteration 1 RMS(Cart)= 0.00854670 RMS(Int)= 0.01418126 Iteration 2 RMS(Cart)= 0.00516085 RMS(Int)= 0.01579183 Iteration 3 RMS(Cart)= 0.00311548 RMS(Int)= 0.01802530 Iteration 4 RMS(Cart)= 0.00188036 RMS(Int)= 0.01968001 Iteration 5 RMS(Cart)= 0.00113475 RMS(Int)= 0.02076184 Iteration 6 RMS(Cart)= 0.00068473 RMS(Int)= 0.02143994 Iteration 7 RMS(Cart)= 0.00041316 RMS(Int)= 0.02185737 Iteration 8 RMS(Cart)= 0.00024928 RMS(Int)= 0.02211205 Iteration 9 RMS(Cart)= 0.00015041 RMS(Int)= 0.02226670 Iteration 10 RMS(Cart)= 0.00009075 RMS(Int)= 0.02236036 Iteration 11 RMS(Cart)= 0.00005475 RMS(Int)= 0.02241699 Iteration 12 RMS(Cart)= 0.00003303 RMS(Int)= 0.02245121 Iteration 13 RMS(Cart)= 0.00001993 RMS(Int)= 0.02247186 Iteration 14 RMS(Cart)= 0.00001202 RMS(Int)= 0.02248434 Iteration 15 RMS(Cart)= 0.00000726 RMS(Int)= 0.02249186 Iteration 16 RMS(Cart)= 0.00000438 RMS(Int)= 0.02249640 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.02249914 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.02250080 Iteration 19 RMS(Cart)= 0.00000096 RMS(Int)= 0.02250180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029397 -0.005188 0.022813 2 1 0 -0.521845 0.972486 0.059783 3 1 0 -0.359299 -0.665978 0.829022 4 1 0 -0.375095 -0.415871 -0.929060 5 6 0 1.483697 0.159912 -0.045312 6 1 0 1.905529 0.167554 0.970672 7 1 0 1.910689 -0.747111 -0.480557 8 8 0 1.918464 1.218988 -0.895261 9 1 0 1.605257 2.049206 -0.499101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095316 0.000000 3 H 1.093367 1.817337 0.000000 4 H 1.092808 1.710813 1.775853 0.000000 5 C 1.523598 2.166453 2.200724 2.137204 0.000000 6 H 2.161531 2.714733 2.417496 3.024997 1.100102 7 H 2.137234 3.027574 2.621913 2.352803 1.092910 8 O 2.477021 2.632106 3.422639 2.816792 1.425861 9 H 2.676756 2.448722 3.604943 3.191122 1.946827 6 7 8 9 6 H 0.000000 7 H 1.715432 0.000000 8 O 2.141820 2.009375 0.000000 9 H 2.406453 2.813010 0.971753 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 -1.224709 -0.238638 0.005044 2 1 0 -1.126468 -1.185004 -0.537596 3 1 0 -2.092813 0.339163 -0.323577 4 1 0 -1.391492 -0.564745 1.034639 5 6 0 0.080558 0.545595 -0.046034 6 1 0 0.079944 1.217096 -0.917418 7 1 0 0.099364 1.239948 0.797751 8 8 0 1.250153 -0.255459 0.107076 9 1 0 1.295148 -0.844532 -0.664463 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8587427 9.0541829 8.0008248 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 81.3590499920 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) = -154.069315885 A.U. after 11 cycles Convg = 0.2253D-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 = 0.1629005818D-01 E2= -0.5389112214D-01 alpha-beta T2 = 0.1022744490D+00 E2= -0.3355783481D+00 beta-beta T2 = 0.1629005818D-01 E2= -0.5389112214D-01 ANorm= 0.1065295530D+01 E2 = -0.4433605924D+00 EUMP2 = -0.15451267647713D+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=2.55D-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=3.38D-04 Max=3.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.00D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.67D-07 Max=4.71D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-08 Max=4.14D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=5.66D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-09 Max=1.22D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-10 Max=2.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.77D-11 Max=2.77D-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 -0.002601308 0.006714868 -0.019028586 2 1 -0.000177434 -0.000217392 0.011418186 3 1 0.001003789 0.003543417 0.000998348 4 1 -0.000668648 -0.004079132 0.000119402 5 6 0.002293888 -0.018568708 0.003938124 6 1 0.001842705 0.013180442 -0.000033745 7 1 0.000810816 0.000735091 -0.003626298 8 8 -0.002498249 -0.001847545 0.006048911 9 1 -0.000005559 0.000538959 0.000165658 ------------------------------------------------------------------- Cartesian Forces: Max 0.019028586 RMS 0.006609914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010417525 RMS 0.003492880 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 --- 0.01205 0.01625 0.05517 0.05875 0.06368 Eigenvalues --- 0.11952 0.14304 0.15002 0.16295 0.16668 Eigenvalues --- 0.17558 0.23746 0.29641 0.33733 0.34186 Eigenvalues --- 0.34530 0.35316 0.35622 0.39273 0.53134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43568115D-03 EMin= 1.20523464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05569598 RMS(Int)= 0.00232755 Iteration 2 RMS(Cart)= 0.00235042 RMS(Int)= 0.00044456 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00044455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044455 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00002898 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00003227 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00003682 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00004019 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00004238 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004375 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00004459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06985 0.00027 0.00000 -0.00120 -0.00120 2.06865 R2 2.06616 -0.00171 0.00000 -0.00083 -0.00083 2.06534 R3 2.06511 0.00164 0.00000 0.00026 0.00026 2.06537 R4 2.87918 0.00149 0.00000 0.00843 0.00843 2.88762 R5 2.07889 0.00077 0.00000 0.00006 0.00006 2.07895 R6 2.06530 0.00115 0.00000 0.00022 0.00022 2.06552 R7 2.69449 -0.00544 0.00000 -0.00418 -0.00418 2.69031 R8 1.83635 0.00053 0.00000 -0.00008 -0.00008 1.83627 A1 1.95941 -0.00344 0.00000 -0.04084 -0.04179 1.91762 A2 1.79530 0.00391 0.00000 0.04734 0.04662 1.84192 A3 1.92973 0.00094 0.00000 -0.00281 -0.00369 1.92604 A4 1.89621 0.00001 0.00000 -0.00094 -0.00069 1.89551 A5 1.98025 -0.00351 0.00000 -0.02409 -0.02448 1.95577 A6 1.89224 0.00308 0.00000 0.03132 0.03110 1.92334 A7 1.91799 0.00519 0.00000 0.01737 0.01625 1.93424 A8 1.89218 0.00294 0.00000 0.02243 0.02205 1.91422 A9 1.99320 -0.00472 0.00000 -0.02044 -0.02067 1.97253 A10 1.79645 0.00293 0.00000 0.04095 0.04017 1.83663 A11 2.01356 -0.00571 0.00000 -0.04582 -0.04596 1.96760 A12 1.83373 0.00054 0.00000 -0.00401 -0.00370 1.83003 A13 1.86846 0.00028 0.00000 0.00216 0.00216 1.87062 D1 1.58840 -0.01042 0.00000 0.00000 0.00000 1.58840 D2 -2.74363 -0.00283 0.00000 0.06864 0.06914 -2.67449 D3 -0.70611 -0.00301 0.00000 0.06643 0.06660 -0.63950 D4 -0.63090 -0.00374 0.00000 0.07681 0.07628 -0.55462 D5 1.32026 0.00385 0.00000 0.14545 0.14541 1.46567 D6 -2.92540 0.00367 0.00000 0.14324 0.14288 -2.78252 D7 -2.73901 -0.00365 0.00000 0.07153 0.07157 -2.66744 D8 -0.78785 0.00394 0.00000 0.14017 0.14071 -0.64715 D9 1.24967 0.00376 0.00000 0.13796 0.13817 1.38784 D10 1.13769 -0.00120 0.00000 -0.00264 -0.00205 1.13563 D11 -1.10950 0.00125 0.00000 0.03560 0.03483 -1.07467 D12 -3.07449 0.00016 0.00000 0.01096 0.01115 -3.06334 Item Value Threshold Converged? Maximum Force 0.005440 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.155113 0.001800 NO RMS Displacement 0.055870 0.001200 NO Predicted change in Energy=-1.352006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033304 -0.005740 -0.002882 2 1 0 -0.509964 0.979660 0.007560 3 1 0 -0.358875 -0.585122 0.864766 4 1 0 -0.398474 -0.497953 -0.907818 5 6 0 1.486812 0.139724 -0.058182 6 1 0 1.914313 0.165811 0.955155 7 1 0 1.924031 -0.743095 -0.531653 8 8 0 1.912380 1.234071 -0.863216 9 1 0 1.601081 2.046643 -0.430730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094682 0.000000 3 H 1.092929 1.790579 0.000000 4 H 1.092946 1.741749 1.775167 0.000000 5 C 1.528061 2.167240 2.187189 2.163982 0.000000 6 H 2.177264 2.727162 2.395716 3.043064 1.100132 7 H 2.157418 3.030342 2.680784 2.365507 1.093026 8 O 2.462314 2.586644 3.384373 2.888242 1.423651 9 H 2.658297 2.405631 3.527878 3.271208 1.946326 6 7 8 9 6 H 0.000000 7 H 1.742643 0.000000 8 O 2.108947 2.004807 0.000000 9 H 2.357185 2.810181 0.971712 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 -1.220594 -0.237676 0.012221 2 1 0 -1.095964 -1.212089 -0.470805 3 1 0 -2.049240 0.303517 -0.451406 4 1 0 -1.484507 -0.456990 1.049902 5 6 0 0.084998 0.554305 -0.044059 6 1 0 0.124481 1.179527 -0.948398 7 1 0 0.125834 1.256542 0.792542 8 8 0 1.239643 -0.264169 0.109813 9 1 0 1.275826 -0.856929 -0.659311 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3872675 9.1241506 8.0589521 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 81.4247725013 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) = -154.071261443 A.U. after 11 cycles Convg = 0.2595D-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 = 0.1623730911D-01 E2= -0.5379500156D-01 alpha-beta T2 = 0.1020438734D+00 E2= -0.3352180910D+00 beta-beta T2 = 0.1623730911D-01 E2= -0.5379500156D-01 ANorm= 0.1065137781D+01 E2 = -0.4428080941D+00 EUMP2 = -0.15451406953694D+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=2.45D-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=3.33D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.81D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.38D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.14D-07 Max=4.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.10D-08 Max=4.09D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.45D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.28D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.45D-11 Max=3.02D-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 0.000004518 0.001875594 -0.007672246 2 1 0.000201929 0.000060013 0.006068903 3 1 -0.000156756 0.000578669 0.000092849 4 1 0.000063252 -0.000676464 0.000142339 5 6 -0.000154229 -0.009023939 0.001663585 6 1 -0.000487515 0.006408299 -0.000044541 7 1 0.000216659 0.000275388 -0.000651458 8 8 0.000363353 0.000592747 0.000316189 9 1 -0.000051211 -0.000090306 0.000084379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009023939 RMS 0.002898175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004894301 RMS 0.001372118 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= -1.39D-03 DEPred=-1.35D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.4270D+00 1.0061D+00 Trust test= 1.03D+00 RLast= 3.35D-01 DXMaxT set to 1.01D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01210 0.01547 0.05471 0.05889 0.06344 Eigenvalues --- 0.11861 0.14265 0.14994 0.16430 0.16602 Eigenvalues --- 0.17551 0.23883 0.29701 0.33744 0.34178 Eigenvalues --- 0.34499 0.35305 0.35605 0.39424 0.53139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10736331D-05 EMin= 1.21044355D-02 Quartic linear search produced a step of 0.18189. Iteration 1 RMS(Cart)= 0.01238613 RMS(Int)= 0.00014405 Iteration 2 RMS(Cart)= 0.00010967 RMS(Int)= 0.00009526 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009526 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000744 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06865 0.00002 -0.00022 0.00013 -0.00009 2.06856 R2 2.06534 -0.00019 -0.00015 0.00007 -0.00008 2.06526 R3 2.06537 0.00017 0.00005 -0.00045 -0.00040 2.06497 R4 2.88762 -0.00034 0.00153 -0.00238 -0.00085 2.88677 R5 2.07895 -0.00008 0.00001 -0.00085 -0.00084 2.07811 R6 2.06552 0.00015 0.00004 -0.00027 -0.00023 2.06529 R7 2.69031 0.00025 -0.00076 0.00400 0.00324 2.69355 R8 1.83627 -0.00002 -0.00001 0.00005 0.00003 1.83630 A1 1.91762 -0.00181 -0.00760 -0.00200 -0.00980 1.90782 A2 1.84192 0.00194 0.00848 0.00138 0.00972 1.85163 A3 1.92604 -0.00006 -0.00067 -0.00149 -0.00234 1.92370 A4 1.89551 -0.00008 -0.00013 -0.00072 -0.00080 1.89471 A5 1.95577 -0.00064 -0.00445 0.00325 -0.00128 1.95449 A6 1.92334 0.00079 0.00566 -0.00056 0.00505 1.92839 A7 1.93424 0.00048 0.00295 -0.00409 -0.00139 1.93285 A8 1.91422 0.00110 0.00401 0.00362 0.00755 1.92177 A9 1.97253 -0.00056 -0.00376 0.00273 -0.00109 1.97144 A10 1.83663 0.00165 0.00731 0.00280 0.00994 1.84657 A11 1.96760 -0.00215 -0.00836 -0.00290 -0.01131 1.95629 A12 1.83003 -0.00028 -0.00067 -0.00170 -0.00231 1.82772 A13 1.87062 -0.00024 0.00039 -0.00336 -0.00297 1.86766 D1 1.58840 -0.00489 0.00000 0.00000 0.00000 1.58840 D2 -2.67449 -0.00195 0.01258 0.00318 0.01586 -2.65864 D3 -0.63950 -0.00193 0.01211 0.00511 0.01725 -0.62225 D4 -0.55462 -0.00207 0.01387 0.00137 0.01513 -0.53949 D5 1.46567 0.00087 0.02645 0.00455 0.03099 1.49666 D6 -2.78252 0.00090 0.02599 0.00647 0.03239 -2.75014 D7 -2.66744 -0.00209 0.01302 0.00048 0.01350 -2.65393 D8 -0.64715 0.00085 0.02559 0.00366 0.02936 -0.61778 D9 1.38784 0.00088 0.02513 0.00558 0.03076 1.41860 D10 1.13563 -0.00083 -0.00037 -0.00621 -0.00646 1.12918 D11 -1.07467 0.00079 0.00633 -0.00046 0.00571 -1.06896 D12 -3.06334 0.00003 0.00203 -0.00141 0.00065 -3.06269 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.033828 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy=-4.284208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033307 -0.006727 -0.007157 2 1 0 -0.505279 0.980920 -0.003022 3 1 0 -0.360320 -0.567221 0.872226 4 1 0 -0.402881 -0.515263 -0.900955 5 6 0 1.486738 0.134721 -0.062445 6 1 0 1.912163 0.165745 0.951144 7 1 0 1.928384 -0.741424 -0.543859 8 8 0 1.913813 1.238360 -0.856960 9 1 0 1.598690 2.044888 -0.415974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094633 0.000000 3 H 1.092889 1.784324 0.000000 4 H 1.092734 1.747951 1.774453 0.000000 5 C 1.527613 2.165113 2.185853 2.167080 0.000000 6 H 2.175532 2.723778 2.389068 3.041952 1.099687 7 H 2.162421 3.030130 2.697000 2.369275 1.092905 8 O 2.462456 2.578273 3.379629 2.905891 1.425366 9 H 2.653237 2.393583 3.510027 3.285706 1.945830 6 7 8 9 6 H 0.000000 7 H 1.748785 0.000000 8 O 2.102319 2.004443 0.000000 9 H 2.344878 2.808663 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 -1.220418 -0.237144 0.014553 2 1 0 -1.088270 -1.218658 -0.451696 3 1 0 -2.041530 0.289454 -0.478269 4 1 0 -1.504085 -0.430381 1.051983 5 6 0 0.084253 0.555302 -0.044305 6 1 0 0.128918 1.164715 -0.958598 7 1 0 0.132099 1.262658 0.787439 8 8 0 1.240020 -0.264412 0.110418 9 1 0 1.269699 -0.861444 -0.655696 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3734615 9.1198160 8.0601721 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 81.4149770309 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) = -154.071316485 A.U. after 10 cycles Convg = 0.3039D-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 = 0.1623526460D-01 E2= -0.5378838542D-01 alpha-beta T2 = 0.1020444587D+00 E2= -0.3352190069D+00 beta-beta T2 = 0.1623526460D-01 E2= -0.5378838542D-01 ANorm= 0.1065136136D+01 E2 = -0.4427957778D+00 EUMP2 = -0.15451411226242D+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=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.95D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.10D-07 Max=4.12D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.54D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.08D-08 Max=4.07D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.56D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-09 Max=1.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.97D-10 Max=2.46D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.47D-11 Max=3.09D-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 -0.000244395 0.001360136 -0.006132087 2 1 0.000138766 0.000016496 0.004887063 3 1 -0.000002325 -0.000058108 -0.000006040 4 1 -0.000091658 -0.000061934 -0.000056058 5 6 0.000599485 -0.006323634 0.001339910 6 1 -0.000378136 0.004871371 0.000078334 7 1 -0.000030411 0.000028901 -0.000007357 8 8 -0.000045425 0.000169608 -0.000011851 9 1 0.000054098 -0.000002836 -0.000091914 ------------------------------------------------------------------- Cartesian Forces: Max 0.006323634 RMS 0.002190049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003803645 RMS 0.001049540 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= -4.27D-05 DEPred=-4.28D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 1.6920D+00 2.2024D-01 Trust test= 9.97D-01 RLast= 7.34D-02 DXMaxT set to 1.01D+00 Eigenvalues --- 0.01210 0.01519 0.05453 0.05904 0.06380 Eigenvalues --- 0.11841 0.14267 0.15001 0.16477 0.16615 Eigenvalues --- 0.17549 0.23936 0.29731 0.33744 0.34191 Eigenvalues --- 0.34504 0.35287 0.35595 0.39484 0.53143 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=-1.41089523D-06. DIIS coeffs: 0.97850 0.02150 Iteration 1 RMS(Cart)= 0.00057416 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06856 -0.00003 0.00000 -0.00009 -0.00009 2.06847 R2 2.06526 0.00003 0.00000 0.00012 0.00012 2.06538 R3 2.06497 0.00011 0.00001 0.00030 0.00031 2.06528 R4 2.88677 0.00003 0.00002 0.00006 0.00008 2.88685 R5 2.07811 0.00006 0.00002 0.00016 0.00017 2.07828 R6 2.06529 -0.00003 0.00000 -0.00010 -0.00009 2.06520 R7 2.69355 0.00019 -0.00007 0.00052 0.00045 2.69400 R8 1.83630 -0.00006 0.00000 -0.00015 -0.00015 1.83616 A1 1.90782 -0.00129 0.00021 -0.00011 0.00010 1.90792 A2 1.85163 0.00132 -0.00021 -0.00003 -0.00024 1.85139 A3 1.92370 0.00005 0.00005 0.00056 0.00061 1.92431 A4 1.89471 -0.00004 0.00002 -0.00062 -0.00061 1.89411 A5 1.95449 -0.00072 0.00003 -0.00028 -0.00025 1.95424 A6 1.92839 0.00076 -0.00011 0.00047 0.00036 1.92875 A7 1.93285 0.00040 0.00003 0.00068 0.00071 1.93356 A8 1.92177 0.00062 -0.00016 -0.00020 -0.00036 1.92141 A9 1.97144 -0.00065 0.00002 -0.00031 -0.00028 1.97116 A10 1.84657 0.00117 -0.00021 0.00020 -0.00001 1.84655 A11 1.95629 -0.00132 0.00024 -0.00005 0.00020 1.95648 A12 1.82772 -0.00007 0.00005 -0.00036 -0.00031 1.82741 A13 1.86766 0.00016 0.00006 0.00096 0.00103 1.86869 D1 1.58840 -0.00380 0.00000 0.00000 0.00000 1.58840 D2 -2.65864 -0.00175 -0.00034 0.00053 0.00019 -2.65845 D3 -0.62225 -0.00184 -0.00037 -0.00025 -0.00062 -0.62287 D4 -0.53949 -0.00170 -0.00033 -0.00007 -0.00039 -0.53988 D5 1.49666 0.00035 -0.00067 0.00046 -0.00021 1.49646 D6 -2.75014 0.00026 -0.00070 -0.00031 -0.00101 -2.75115 D7 -2.65393 -0.00169 -0.00029 0.00059 0.00030 -2.65364 D8 -0.61778 0.00036 -0.00063 0.00112 0.00048 -0.61730 D9 1.41860 0.00026 -0.00066 0.00034 -0.00032 1.41828 D10 1.12918 -0.00047 0.00014 0.00029 0.00043 1.12961 D11 -1.06896 0.00059 -0.00012 -0.00034 -0.00046 -1.06942 D12 -3.06269 -0.00013 -0.00001 -0.00035 -0.00036 -3.06305 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-3.171787D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0927 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5276 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0997 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4254 -DE/DX = 0.0002 ! ! R8 R(8,9) 0.9717 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.3099 -DE/DX = -0.0013 ! ! A2 A(2,1,4) 106.0907 -DE/DX = 0.0013 ! ! A3 A(2,1,5) 110.22 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5591 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9839 -DE/DX = -0.0007 ! ! A6 A(4,1,5) 110.4887 -DE/DX = 0.0008 ! ! A7 A(1,5,6) 110.7443 -DE/DX = 0.0004 ! ! A8 A(1,5,7) 110.1094 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 112.9551 -DE/DX = -0.0007 ! ! A10 A(6,5,7) 105.8004 -DE/DX = 0.0012 ! ! A11 A(6,5,8) 112.0869 -DE/DX = -0.0013 ! ! A12 A(7,5,8) 104.7205 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.009 -DE/DX = 0.0002 ! ! D1 D(2,1,5,6) 91.0086 -DE/DX = -0.0038 ! ! D2 D(2,1,5,7) -152.3286 -DE/DX = -0.0018 ! ! D3 D(2,1,5,8) -35.6523 -DE/DX = -0.0018 ! ! D4 D(3,1,5,6) -30.9103 -DE/DX = -0.0017 ! ! D5 D(3,1,5,7) 85.7525 -DE/DX = 0.0004 ! ! D6 D(3,1,5,8) -157.5713 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -152.0593 -DE/DX = -0.0017 ! ! D8 D(4,1,5,7) -35.3964 -DE/DX = 0.0004 ! ! D9 D(4,1,5,8) 81.2798 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 64.6971 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -61.247 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -175.4793 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01450704 RMS(Int)= 0.02356047 Iteration 2 RMS(Cart)= 0.00040911 RMS(Int)= 0.02355736 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.02355736 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.02355736 Iteration 1 RMS(Cart)= 0.00876385 RMS(Int)= 0.01417867 Iteration 2 RMS(Cart)= 0.00528971 RMS(Int)= 0.01578892 Iteration 3 RMS(Cart)= 0.00319209 RMS(Int)= 0.01802175 Iteration 4 RMS(Cart)= 0.00192601 RMS(Int)= 0.01967567 Iteration 5 RMS(Cart)= 0.00116198 RMS(Int)= 0.02075678 Iteration 6 RMS(Cart)= 0.00070100 RMS(Int)= 0.02143430 Iteration 7 RMS(Cart)= 0.00042288 RMS(Int)= 0.02185129 Iteration 8 RMS(Cart)= 0.00025510 RMS(Int)= 0.02210565 Iteration 9 RMS(Cart)= 0.00015388 RMS(Int)= 0.02226008 Iteration 10 RMS(Cart)= 0.00009283 RMS(Int)= 0.02235358 Iteration 11 RMS(Cart)= 0.00005600 RMS(Int)= 0.02241011 Iteration 12 RMS(Cart)= 0.00003378 RMS(Int)= 0.02244426 Iteration 13 RMS(Cart)= 0.00002038 RMS(Int)= 0.02246487 Iteration 14 RMS(Cart)= 0.00001229 RMS(Int)= 0.02247731 Iteration 15 RMS(Cart)= 0.00000741 RMS(Int)= 0.02248482 Iteration 16 RMS(Cart)= 0.00000447 RMS(Int)= 0.02248935 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.02249208 Iteration 18 RMS(Cart)= 0.00000163 RMS(Int)= 0.02249373 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.02249472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032957 -0.006174 0.021316 2 1 0 -0.528125 0.967029 -0.059418 3 1 0 -0.367167 -0.575176 0.892579 4 1 0 -0.378678 -0.518875 -0.879848 5 6 0 1.483509 0.159462 -0.060835 6 1 0 1.921926 0.110596 0.946887 7 1 0 1.901715 -0.726324 -0.545476 8 8 0 1.914045 1.255436 -0.864478 9 1 0 1.623733 2.068026 -0.417727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094912 0.000000 3 H 1.092959 1.819506 0.000000 4 H 1.092924 1.703922 1.773359 0.000000 5 C 1.527695 2.167681 2.207644 2.144449 0.000000 6 H 2.166076 2.783680 2.390226 3.004326 1.100045 7 H 2.140754 3.001304 2.690479 2.314094 1.092882 8 O 2.483367 2.587566 3.412084 2.899137 1.425610 9 H 2.690667 2.443578 3.559087 3.303825 1.946703 6 7 8 9 6 H 0.000000 7 H 1.711137 0.000000 8 O 2.142840 2.007309 0.000000 9 H 2.404708 2.811047 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 -1.228812 -0.237948 0.000926 2 1 0 -1.085043 -1.247030 -0.398970 3 1 0 -2.067470 0.282894 -0.468047 4 1 0 -1.484698 -0.435431 1.044960 5 6 0 0.082946 0.543894 -0.042275 6 1 0 0.084230 1.228272 -0.903510 7 1 0 0.103500 1.230787 0.807517 8 8 0 1.252269 -0.258108 0.105511 9 1 0 1.306523 -0.830306 -0.677951 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9389596 9.0025771 7.9663298 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 81.2710582939 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) = -154.067575966 A.U. after 11 cycles Convg = 0.2199D-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 = 0.1626834933D-01 E2= -0.5384734566D-01 alpha-beta T2 = 0.1022982109D+00 E2= -0.3355806180D+00 beta-beta T2 = 0.1626834933D-01 E2= -0.5384734566D-01 ANorm= 0.1065286304D+01 E2 = -0.4432753093D+00 EUMP2 = -0.15451085127550D+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=2.80D-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=3.38D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.98D-06 Max=2.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.68D-07 Max=4.55D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.53D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.48D-08 Max=4.42D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=5.74D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-09 Max=1.53D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.13D-10 Max=2.38D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.98D-11 Max=2.61D-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 -0.002618868 0.004899389 -0.019646045 2 1 -0.000166900 0.001229751 0.012119242 3 1 0.000837737 0.003726116 0.000701990 4 1 -0.000555771 -0.004142582 0.000649077 5 6 0.002251117 -0.019257882 0.002981287 6 1 0.001767132 0.013915865 0.000712207 7 1 0.000798825 0.001037527 -0.003678824 8 8 -0.002269479 -0.001916904 0.005954780 9 1 -0.000043793 0.000508719 0.000206285 ------------------------------------------------------------------- Cartesian Forces: Max 0.019646045 RMS 0.006777289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011003900 RMS 0.003619925 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 --- 0.01210 0.01518 0.05458 0.05886 0.06399 Eigenvalues --- 0.11814 0.14308 0.14968 0.16463 0.16681 Eigenvalues --- 0.17561 0.23916 0.29715 0.33745 0.34191 Eigenvalues --- 0.34505 0.35289 0.35603 0.39467 0.53147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71563586D-03 EMin= 1.20988959D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06042469 RMS(Int)= 0.00273564 Iteration 2 RMS(Cart)= 0.00275311 RMS(Int)= 0.00053148 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00053147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053147 Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00004964 Iteration 2 RMS(Cart)= 0.00001883 RMS(Int)= 0.00005528 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00006307 Iteration 4 RMS(Cart)= 0.00000678 RMS(Int)= 0.00006882 Iteration 5 RMS(Cart)= 0.00000407 RMS(Int)= 0.00007256 Iteration 6 RMS(Cart)= 0.00000244 RMS(Int)= 0.00007489 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00007632 Iteration 8 RMS(Cart)= 0.00000088 RMS(Int)= 0.00007718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06908 0.00027 0.00000 -0.00151 -0.00151 2.06757 R2 2.06539 -0.00164 0.00000 -0.00067 -0.00067 2.06472 R3 2.06533 0.00158 0.00000 0.00172 0.00172 2.06705 R4 2.88693 0.00153 0.00000 0.00785 0.00785 2.89478 R5 2.07878 0.00074 0.00000 0.00036 0.00036 2.07914 R6 2.06525 0.00110 0.00000 -0.00026 -0.00026 2.06499 R7 2.69401 -0.00525 0.00000 0.00031 0.00031 2.69432 R8 1.83622 0.00053 0.00000 -0.00063 -0.00063 1.83559 A1 1.96408 -0.00368 0.00000 -0.04546 -0.04635 1.91773 A2 1.78555 0.00425 0.00000 0.04977 0.04882 1.83438 A3 1.92686 0.00085 0.00000 -0.00104 -0.00201 1.92485 A4 1.89267 0.00000 0.00000 -0.00405 -0.00380 1.88887 A5 1.98542 -0.00341 0.00000 -0.02261 -0.02296 1.96246 A6 1.89708 0.00307 0.00000 0.03418 0.03386 1.93094 A7 1.91935 0.00517 0.00000 0.02066 0.01924 1.93858 A8 1.89212 0.00315 0.00000 0.02737 0.02684 1.91895 A9 1.99703 -0.00472 0.00000 -0.02160 -0.02184 1.97519 A10 1.79028 0.00316 0.00000 0.04502 0.04390 1.83418 A11 2.01551 -0.00593 0.00000 -0.05254 -0.05265 1.96286 A12 1.83128 0.00045 0.00000 -0.00685 -0.00645 1.82483 A13 1.86868 0.00020 0.00000 0.00359 0.00359 1.87226 D1 1.76293 -0.01100 0.00000 0.00000 0.00000 1.76293 D2 -2.57571 -0.00307 0.00000 0.07752 0.07814 -2.49757 D3 -0.53898 -0.00321 0.00000 0.07445 0.07466 -0.46433 D4 -0.46446 -0.00396 0.00000 0.08095 0.08038 -0.38408 D5 1.48009 0.00398 0.00000 0.15847 0.15852 1.63861 D6 -2.76637 0.00383 0.00000 0.15540 0.15503 -2.61134 D7 -2.57488 -0.00391 0.00000 0.07652 0.07657 -2.49831 D8 -0.63034 0.00403 0.00000 0.15404 0.15471 -0.47563 D9 1.40639 0.00388 0.00000 0.15098 0.15123 1.55762 D10 1.15451 -0.00141 0.00000 -0.00970 -0.00896 1.14555 D11 -1.10029 0.00140 0.00000 0.03229 0.03133 -1.06896 D12 -3.05723 0.00016 0.00000 0.00747 0.00768 -3.04955 Item Value Threshold Converged? Maximum Force 0.005254 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.174687 0.001800 NO RMS Displacement 0.060648 0.001200 NO Predicted change in Energy=-1.533630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036398 -0.008469 -0.005458 2 1 0 -0.515676 0.968907 -0.115495 3 1 0 -0.368236 -0.482735 0.921222 4 1 0 -0.406082 -0.603368 -0.845638 5 6 0 1.487005 0.136169 -0.075359 6 1 0 1.933502 0.108905 0.929835 7 1 0 1.918872 -0.718512 -0.601765 8 8 0 1.908805 1.271116 -0.828226 9 1 0 1.616208 2.061987 -0.346116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094112 0.000000 3 H 1.092602 1.789912 0.000000 4 H 1.093835 1.737000 1.771378 0.000000 5 C 1.531849 2.169284 2.195025 2.173482 0.000000 6 H 2.183817 2.798355 2.376576 3.022134 1.100235 7 H 2.163984 3.001811 2.757888 2.340544 1.092746 8 O 2.469433 2.545079 3.364741 2.978707 1.425773 9 H 2.670944 2.406852 3.466955 3.382794 1.949046 6 7 8 9 6 H 0.000000 7 H 1.740872 0.000000 8 O 2.107634 2.002499 0.000000 9 H 2.354412 2.808583 0.971350 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 -1.225014 -0.235935 0.009800 2 1 0 -1.059143 -1.267965 -0.313437 3 1 0 -2.011483 0.221089 -0.595490 4 1 0 -1.587364 -0.314359 1.038890 5 6 0 0.086357 0.554114 -0.042050 6 1 0 0.133283 1.184133 -0.942823 7 1 0 0.134000 1.252928 0.796689 8 8 0 1.242216 -0.266786 0.109424 9 1 0 1.284924 -0.850612 -0.665717 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4117016 9.0663473 8.0165558 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 81.2992275932 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) = -154.069675220 A.U. after 11 cycles Convg = 0.2316D-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 = 0.1621795538D-01 E2= -0.5374657766D-01 alpha-beta T2 = 0.1020995045D+00 E2= -0.3352425966D+00 beta-beta T2 = 0.1621795538D-01 E2= -0.5374657766D-01 ANorm= 0.1065145725D+01 E2 = -0.4427357519D+00 EUMP2 = -0.15451241097217D+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=1.08D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.19D-07 Max=4.05D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.24D-08 Max=4.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=5.90D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.10D-10 Max=2.36D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.57D-11 Max=2.73D-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 -0.000858095 0.000364923 -0.007872874 2 1 0.000499524 0.000978935 0.006061779 3 1 0.000005737 0.000674028 0.000210167 4 1 0.000563422 -0.000537503 0.000583304 5 6 0.000758062 -0.007706219 0.000616878 6 1 -0.000965088 0.006287635 0.000218992 7 1 -0.000038713 0.000195226 -0.000663609 8 8 0.000261187 -0.000234991 0.000432421 9 1 -0.000226036 -0.000022034 0.000412942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007872874 RMS 0.002749525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004847724 RMS 0.001379874 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= -1.56D-03 DEPred=-1.53D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.6920D+00 1.0970D+00 Trust test= 1.02D+00 RLast= 3.66D-01 DXMaxT set to 1.10D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01443 0.05421 0.05856 0.06375 Eigenvalues --- 0.11905 0.14218 0.15105 0.16542 0.16680 Eigenvalues --- 0.17552 0.24134 0.29806 0.33763 0.34173 Eigenvalues --- 0.34495 0.35337 0.35613 0.39195 0.53126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.08216001D-05 EMin= 1.21109248D-02 Quartic linear search produced a step of 0.19718. Iteration 1 RMS(Cart)= 0.01566114 RMS(Int)= 0.00021166 Iteration 2 RMS(Cart)= 0.00017486 RMS(Int)= 0.00012474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012474 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000867 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06757 0.00005 -0.00030 0.00008 -0.00022 2.06735 R2 2.06472 -0.00012 -0.00013 0.00033 0.00020 2.06492 R3 2.06705 -0.00035 0.00034 -0.00210 -0.00176 2.06529 R4 2.89478 -0.00040 0.00155 -0.00214 -0.00059 2.89418 R5 2.07914 -0.00035 0.00007 -0.00168 -0.00161 2.07753 R6 2.06499 0.00015 -0.00005 -0.00031 -0.00036 2.06463 R7 2.69432 -0.00064 0.00006 0.00098 0.00104 2.69536 R8 1.83559 0.00026 -0.00012 0.00056 0.00043 1.83602 A1 1.91773 -0.00157 -0.00914 -0.00121 -0.01061 1.90712 A2 1.83438 0.00235 0.00963 0.00551 0.01495 1.84932 A3 1.92485 -0.00046 -0.00040 -0.00436 -0.00499 1.91986 A4 1.88887 0.00020 -0.00075 0.00151 0.00081 1.88968 A5 1.96246 -0.00078 -0.00453 0.00109 -0.00355 1.95891 A6 1.93094 0.00046 0.00668 -0.00215 0.00446 1.93540 A7 1.93858 0.00004 0.00379 -0.00825 -0.00480 1.93379 A8 1.91895 0.00088 0.00529 0.00134 0.00653 1.92548 A9 1.97519 -0.00046 -0.00431 0.00301 -0.00139 1.97380 A10 1.83418 0.00183 0.00866 0.00478 0.01323 1.84741 A11 1.96286 -0.00192 -0.01038 -0.00084 -0.01131 1.95154 A12 1.82483 -0.00011 -0.00127 0.00084 -0.00034 1.82449 A13 1.87226 -0.00073 0.00071 -0.00671 -0.00600 1.86627 D1 1.76293 -0.00485 0.00000 0.00000 0.00000 1.76293 D2 -2.49757 -0.00205 0.01541 0.00180 0.01733 -2.48024 D3 -0.46433 -0.00190 0.01472 0.00560 0.02035 -0.44397 D4 -0.38408 -0.00193 0.01585 0.00400 0.01971 -0.36437 D5 1.63861 0.00087 0.03126 0.00579 0.03704 1.67565 D6 -2.61134 0.00102 0.03057 0.00959 0.04006 -2.57128 D7 -2.49831 -0.00198 0.01510 0.00285 0.01795 -2.48036 D8 -0.47563 0.00082 0.03051 0.00464 0.03529 -0.44034 D9 1.55762 0.00098 0.02982 0.00844 0.03831 1.59592 D10 1.14555 -0.00089 -0.00177 -0.00474 -0.00634 1.13921 D11 -1.06896 0.00106 0.00618 0.00478 0.01074 -1.05822 D12 -3.04955 -0.00015 0.00151 -0.00094 0.00062 -3.04893 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.044434 0.001800 NO RMS Displacement 0.015676 0.001200 NO Predicted change in Energy=-6.070948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036247 -0.009810 -0.011155 2 1 0 -0.508492 0.970005 -0.128518 3 1 0 -0.366799 -0.459222 0.928406 4 1 0 -0.409463 -0.623826 -0.834641 5 6 0 1.487151 0.131111 -0.081868 6 1 0 1.928337 0.109364 0.924873 7 1 0 1.922201 -0.716476 -0.616664 8 8 0 1.909344 1.275602 -0.820982 9 1 0 1.611967 2.057251 -0.326452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093995 0.000000 3 H 1.092708 1.783215 0.000000 4 H 1.092902 1.746057 1.771228 0.000000 5 C 1.531536 2.165297 2.192323 2.175717 0.000000 6 H 2.179437 2.790783 2.364519 3.016416 1.099384 7 H 2.168303 2.998461 2.773615 2.343663 1.092555 8 O 2.468488 2.533541 3.354221 2.997480 1.426323 9 H 2.662473 2.391156 3.438432 3.395970 1.945614 6 7 8 9 6 H 0.000000 7 H 1.748823 0.000000 8 O 2.099639 2.002570 0.000000 9 H 2.336700 2.806069 0.971580 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 -1.224459 -0.235569 0.013304 2 1 0 -1.048962 -1.272820 -0.286927 3 1 0 -1.997252 0.198911 -0.625466 4 1 0 -1.609407 -0.279571 1.035221 5 6 0 0.086087 0.554937 -0.043038 6 1 0 0.135975 1.163348 -0.957364 7 1 0 0.139150 1.261381 0.788706 8 8 0 1.241912 -0.266539 0.110722 9 1 0 1.275437 -0.855138 -0.661544 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4161897 9.0715694 8.0279497 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 81.3258283493 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) = -154.069771700 A.U. after 10 cycles Convg = 0.3833D-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 = 0.1621314626D-01 E2= -0.5374152564D-01 alpha-beta T2 = 0.1020663806D+00 E2= -0.3352157779D+00 beta-beta T2 = 0.1621314626D-01 E2= -0.5374152564D-01 ANorm= 0.1065125661D+01 E2 = -0.4426988291D+00 EUMP2 = -0.15451247052906D+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=2.55D-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=3.34D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.16D-07 Max=3.98D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.23D-08 Max=4.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.06D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.19D-10 Max=2.47D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.58D-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 -0.000617151 0.000339830 -0.005551486 2 1 0.000118710 0.000597882 0.004469698 3 1 0.000018234 -0.000028995 0.000003488 4 1 -0.000025937 0.000016064 0.000021878 5 6 0.000859918 -0.005591229 0.000721492 6 1 -0.000352524 0.004460495 0.000312642 7 1 -0.000030430 -0.000037252 0.000047851 8 8 -0.000051439 0.000103402 0.000079486 9 1 0.000080619 0.000139804 -0.000105048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591229 RMS 0.001966092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003488225 RMS 0.000965739 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= -5.96D-05 DEPred=-6.07D-05 R= 9.81D-01 SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.8449D+00 2.6965D-01 Trust test= 9.81D-01 RLast= 8.99D-02 DXMaxT set to 1.10D+00 Eigenvalues --- 0.01201 0.01403 0.05410 0.05903 0.06374 Eigenvalues --- 0.11911 0.14217 0.15226 0.16537 0.16880 Eigenvalues --- 0.17581 0.24124 0.30094 0.33764 0.34203 Eigenvalues --- 0.34505 0.35341 0.35622 0.39520 0.53115 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=-1.63358903D-06. DIIS coeffs: 0.95424 0.04576 Iteration 1 RMS(Cart)= 0.00109876 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06735 0.00000 0.00001 -0.00003 -0.00002 2.06733 R2 2.06492 0.00001 -0.00001 0.00007 0.00006 2.06498 R3 2.06529 -0.00002 0.00008 -0.00010 -0.00002 2.06526 R4 2.89418 0.00037 0.00003 0.00123 0.00126 2.89544 R5 2.07753 0.00006 0.00007 0.00010 0.00017 2.07771 R6 2.06463 -0.00001 0.00002 -0.00005 -0.00003 2.06460 R7 2.69536 0.00022 -0.00005 0.00032 0.00027 2.69563 R8 1.83602 0.00003 -0.00002 0.00002 0.00000 1.83602 A1 1.90712 -0.00118 0.00049 -0.00039 0.00010 1.90722 A2 1.84932 0.00123 -0.00068 0.00058 -0.00010 1.84922 A3 1.91986 0.00003 0.00023 0.00017 0.00040 1.92026 A4 1.88968 0.00000 -0.00004 -0.00018 -0.00022 1.88946 A5 1.95891 -0.00067 0.00016 -0.00056 -0.00040 1.95851 A6 1.93540 0.00067 -0.00020 0.00043 0.00023 1.93563 A7 1.93379 0.00031 0.00022 0.00005 0.00027 1.93406 A8 1.92548 0.00052 -0.00030 -0.00029 -0.00059 1.92489 A9 1.97380 -0.00049 0.00006 0.00029 0.00036 1.97416 A10 1.84741 0.00107 -0.00061 0.00025 -0.00036 1.84705 A11 1.95154 -0.00124 0.00052 -0.00037 0.00015 1.95169 A12 1.82449 -0.00005 0.00002 0.00006 0.00008 1.82456 A13 1.86627 0.00035 0.00027 0.00165 0.00192 1.86819 D1 1.76293 -0.00349 0.00000 0.00000 0.00000 1.76293 D2 -2.48024 -0.00166 -0.00079 0.00016 -0.00064 -2.48087 D3 -0.44397 -0.00169 -0.00093 0.00022 -0.00070 -0.44468 D4 -0.36437 -0.00154 -0.00090 0.00076 -0.00014 -0.36451 D5 1.67565 0.00030 -0.00169 0.00092 -0.00078 1.67487 D6 -2.57128 0.00026 -0.00183 0.00099 -0.00084 -2.57212 D7 -2.48036 -0.00155 -0.00082 0.00108 0.00026 -2.48010 D8 -0.44034 0.00028 -0.00161 0.00124 -0.00038 -0.44072 D9 1.59592 0.00025 -0.00175 0.00131 -0.00045 1.59548 D10 1.13921 -0.00043 0.00029 0.00107 0.00136 1.14057 D11 -1.05822 0.00056 -0.00049 0.00107 0.00058 -1.05764 D12 -3.04893 -0.00010 -0.00003 0.00092 0.00089 -3.04804 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003765 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-7.220552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036825 -0.010077 -0.011172 2 1 0 -0.509727 0.969460 -0.128089 3 1 0 -0.366950 -0.460199 0.928236 4 1 0 -0.409964 -0.623992 -0.834752 5 6 0 1.487203 0.131375 -0.081665 6 1 0 1.928584 0.109307 0.925084 7 1 0 1.922021 -0.716396 -0.616325 8 8 0 1.909698 1.275824 -0.820949 9 1 0 1.613960 2.058697 -0.327369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093983 0.000000 3 H 1.092739 1.783293 0.000000 4 H 1.092891 1.745971 1.771103 0.000000 5 C 1.532200 2.166165 2.192656 2.176457 0.000000 6 H 2.180289 2.791845 2.365126 3.017211 1.099476 7 H 2.168449 2.998981 2.773209 2.344015 1.092540 8 O 2.469459 2.535258 3.355077 2.998387 1.426466 9 H 2.665501 2.395035 3.441712 3.398606 1.947051 6 7 8 9 6 H 0.000000 7 H 1.748649 0.000000 8 O 2.099940 2.002739 0.000000 9 H 2.338321 2.807052 0.971582 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 -1.225080 -0.235656 0.013171 2 1 0 -1.050363 -1.272823 -0.287760 3 1 0 -1.997723 0.199872 -0.625121 4 1 0 -1.610091 -0.280176 1.035030 5 6 0 0.086224 0.554890 -0.042998 6 1 0 0.136299 1.164075 -0.956910 7 1 0 0.138827 1.260988 0.789050 8 8 0 1.242256 -0.266542 0.110772 9 1 0 1.278143 -0.855002 -0.661497 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4151389 9.0641431 8.0219060 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 81.3064709464 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) = -154.069777358 A.U. after 8 cycles Convg = 0.8840D-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 = 0.1621330366D-01 E2= -0.5373807598D-01 alpha-beta T2 = 0.1020764722D+00 E2= -0.3352176726D+00 beta-beta T2 = 0.1621330366D-01 E2= -0.5373807598D-01 ANorm= 0.1065130546D+01 E2 = -0.4426938246D+00 EUMP2 = -0.15451247118288D+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=1.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.16D-07 Max=3.97D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.23D-08 Max=4.47D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.02D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.18D-10 Max=2.48D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.59D-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 -0.000316261 0.000384781 -0.005487847 2 1 0.000162672 0.000618207 0.004478679 3 1 0.000019003 -0.000001742 -0.000002518 4 1 0.000028876 0.000005999 -0.000002970 5 6 0.000565473 -0.005463480 0.000735996 6 1 -0.000434061 0.004500777 0.000271742 7 1 -0.000007652 -0.000005875 0.000001069 8 8 -0.000016461 -0.000026494 -0.000014214 9 1 -0.000001589 -0.000012173 0.000020064 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487847 RMS 0.001944271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003510482 RMS 0.000966754 Search for a local minimum. Step number 4 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 4 DE= -6.54D-07 DEPred=-7.22D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.48D-03 DXMaxT set to 1.10D+00 Eigenvalues --- 0.01179 0.01399 0.05384 0.05920 0.06379 Eigenvalues --- 0.11843 0.14207 0.15252 0.16538 0.17224 Eigenvalues --- 0.18254 0.24109 0.31119 0.33780 0.34264 Eigenvalues --- 0.34519 0.35382 0.35663 0.40892 0.53102 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=-9.94251922D-07. DIIS coeffs: 0.89376 0.10088 0.00536 Iteration 1 RMS(Cart)= 0.00015165 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R2 2.06498 -0.00001 -0.00001 -0.00003 -0.00003 2.06494 R3 2.06526 -0.00001 0.00001 -0.00003 -0.00002 2.06524 R4 2.89544 -0.00003 -0.00013 0.00008 -0.00005 2.89539 R5 2.07771 -0.00002 -0.00001 -0.00002 -0.00003 2.07768 R6 2.06460 0.00000 0.00000 0.00000 0.00001 2.06461 R7 2.69563 -0.00004 -0.00003 -0.00008 -0.00011 2.69552 R8 1.83602 0.00000 0.00000 0.00001 0.00001 1.83603 A1 1.90722 -0.00117 0.00005 0.00015 0.00020 1.90741 A2 1.84922 0.00129 -0.00007 0.00011 0.00004 1.84927 A3 1.92026 -0.00003 -0.00002 -0.00002 -0.00004 1.92022 A4 1.88946 0.00004 0.00002 0.00010 0.00012 1.88959 A5 1.95851 -0.00064 0.00006 -0.00013 -0.00007 1.95844 A6 1.93563 0.00060 -0.00005 -0.00019 -0.00024 1.93539 A7 1.93406 0.00027 0.00000 -0.00011 -0.00012 1.93394 A8 1.92489 0.00059 0.00003 -0.00012 -0.00010 1.92480 A9 1.97416 -0.00056 -0.00003 0.00000 -0.00003 1.97413 A10 1.84705 0.00110 -0.00003 0.00006 0.00002 1.84707 A11 1.95169 -0.00120 0.00004 0.00010 0.00015 1.95184 A12 1.82456 -0.00007 -0.00001 0.00009 0.00008 1.82465 A13 1.86819 -0.00004 -0.00017 0.00000 -0.00017 1.86802 D1 1.76293 -0.00351 0.00000 0.00000 0.00000 1.76293 D2 -2.48087 -0.00163 -0.00003 -0.00008 -0.00010 -2.48097 D3 -0.44468 -0.00168 -0.00003 -0.00005 -0.00008 -0.44476 D4 -0.36451 -0.00155 -0.00009 -0.00008 -0.00017 -0.36468 D5 1.67487 0.00032 -0.00012 -0.00016 -0.00028 1.67459 D6 -2.57212 0.00028 -0.00012 -0.00013 -0.00025 -2.57238 D7 -2.48010 -0.00158 -0.00012 0.00001 -0.00011 -2.48021 D8 -0.44072 0.00030 -0.00015 -0.00007 -0.00022 -0.44093 D9 1.59548 0.00025 -0.00016 -0.00004 -0.00019 1.59528 D10 1.14057 -0.00047 -0.00011 0.00053 0.00042 1.14099 D11 -1.05764 0.00059 -0.00012 0.00060 0.00048 -1.05716 D12 -3.04804 -0.00011 -0.00010 0.00044 0.00034 -3.04770 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.622210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5322 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4265 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2755 -DE/DX = -0.0012 ! ! A2 A(2,1,4) 105.9526 -DE/DX = 0.0013 ! ! A3 A(2,1,5) 110.0227 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2583 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.2146 -DE/DX = -0.0006 ! ! A6 A(4,1,5) 110.9033 -DE/DX = 0.0006 ! ! A7 A(1,5,6) 110.8134 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.2883 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 113.111 -DE/DX = -0.0006 ! ! A10 A(6,5,7) 105.8283 -DE/DX = 0.0011 ! ! A11 A(6,5,8) 111.8239 -DE/DX = -0.0012 ! ! A12 A(7,5,8) 104.5397 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0393 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 101.0086 -DE/DX = -0.0035 ! ! D2 D(2,1,5,7) -142.1435 -DE/DX = -0.0016 ! ! D3 D(2,1,5,8) -25.4782 -DE/DX = -0.0017 ! ! D4 D(3,1,5,6) -20.8849 -DE/DX = -0.0016 ! ! D5 D(3,1,5,7) 95.9631 -DE/DX = 0.0003 ! ! D6 D(3,1,5,8) -147.3717 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -142.0991 -DE/DX = -0.0016 ! ! D8 D(4,1,5,7) -25.2512 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) 91.4141 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 65.3498 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -60.5985 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -174.6398 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01492010 RMS(Int)= 0.02355658 Iteration 2 RMS(Cart)= 0.00039235 RMS(Int)= 0.02355351 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.02355351 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.02355351 Iteration 1 RMS(Cart)= 0.00900453 RMS(Int)= 0.01417186 Iteration 2 RMS(Cart)= 0.00543089 RMS(Int)= 0.01578147 Iteration 3 RMS(Cart)= 0.00327536 RMS(Int)= 0.01801277 Iteration 4 RMS(Cart)= 0.00197529 RMS(Int)= 0.01966498 Iteration 5 RMS(Cart)= 0.00119123 RMS(Int)= 0.02074462 Iteration 6 RMS(Cart)= 0.00071838 RMS(Int)= 0.02142101 Iteration 7 RMS(Cart)= 0.00043322 RMS(Int)= 0.02183717 Iteration 8 RMS(Cart)= 0.00026125 RMS(Int)= 0.02209095 Iteration 9 RMS(Cart)= 0.00015755 RMS(Int)= 0.02224498 Iteration 10 RMS(Cart)= 0.00009501 RMS(Int)= 0.02233822 Iteration 11 RMS(Cart)= 0.00005730 RMS(Int)= 0.02239457 Iteration 12 RMS(Cart)= 0.00003455 RMS(Int)= 0.02242860 Iteration 13 RMS(Cart)= 0.00002084 RMS(Int)= 0.02244913 Iteration 14 RMS(Cart)= 0.00001257 RMS(Int)= 0.02246152 Iteration 15 RMS(Cart)= 0.00000758 RMS(Int)= 0.02246900 Iteration 16 RMS(Cart)= 0.00000457 RMS(Int)= 0.02247351 Iteration 17 RMS(Cart)= 0.00000276 RMS(Int)= 0.02247622 Iteration 18 RMS(Cart)= 0.00000166 RMS(Int)= 0.02247786 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.02247885 Iteration 20 RMS(Cart)= 0.00000060 RMS(Int)= 0.02247945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037010 -0.006902 0.016994 2 1 0 -0.532839 0.947770 -0.183768 3 1 0 -0.376205 -0.466732 0.948425 4 1 0 -0.382989 -0.625865 -0.814656 5 6 0 1.483346 0.157142 -0.079269 6 1 0 1.936417 0.054854 0.917566 7 1 0 1.893195 -0.701174 -0.616893 8 8 0 1.911748 1.293320 -0.827749 9 1 0 1.642336 2.081587 -0.327650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094326 0.000000 3 H 1.092731 1.818574 0.000000 4 H 1.092913 1.701999 1.770261 0.000000 5 C 1.532207 2.168182 2.214340 2.153392 0.000000 6 H 2.170083 2.847361 2.370912 2.973822 1.099735 7 H 2.146978 2.965173 2.766831 2.286000 1.092575 8 O 2.490347 2.551494 3.389293 2.991532 1.426412 9 H 2.701993 2.457158 3.492392 3.416052 1.946910 6 7 8 9 6 H 0.000000 7 H 1.711143 0.000000 8 O 2.140218 2.005695 0.000000 9 H 2.396809 2.808976 0.971620 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 -1.233010 -0.237445 -0.001542 2 1 0 -1.054246 -1.291473 -0.235245 3 1 0 -2.025012 0.198636 -0.615242 4 1 0 -1.589526 -0.287254 1.030385 5 6 0 0.085174 0.542711 -0.039024 6 1 0 0.091167 1.229763 -0.897710 7 1 0 0.110291 1.225789 0.813322 8 8 0 1.254971 -0.260813 0.104426 9 1 0 1.314573 -0.820552 -0.687524 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0017309 8.9427614 7.9306062 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 81.1644301658 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) = -154.066190485 A.U. after 11 cycles Convg = 0.2149D-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 = 0.1624587390D-01 E2= -0.5379799470D-01 alpha-beta T2 = 0.1023193490D+00 E2= -0.3355704556D+00 beta-beta T2 = 0.1624587390D-01 E2= -0.5379799470D-01 ANorm= 0.1065275127D+01 E2 = -0.4431664451D+00 EUMP2 = -0.15450935692988D+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=1.76D-03 Max=1.07D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.69D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.74D-07 Max=4.31D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.60D-08 Max=4.73D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=5.75D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-09 Max=1.59D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.30D-10 Max=2.13D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.18D-11 Max=2.68D-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 -0.002410978 0.002563046 -0.018438855 2 1 -0.000146153 0.002650267 0.011419479 3 1 0.000667021 0.003958859 0.000365384 4 1 -0.000409663 -0.004098437 0.001253793 5 6 0.001984751 -0.018241432 0.001511387 6 1 0.001741447 0.013348576 0.001377270 7 1 0.000748516 0.001347351 -0.003673756 8 8 -0.002122436 -0.002051860 0.005987047 9 1 -0.000052505 0.000523630 0.000198250 ------------------------------------------------------------------- Cartesian Forces: Max 0.018438855 RMS 0.006404415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010632045 RMS 0.003516968 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 --- 0.01179 0.01406 0.05396 0.05929 0.06388 Eigenvalues --- 0.11813 0.14253 0.15221 0.16634 0.17213 Eigenvalues --- 0.18238 0.24087 0.31098 0.33781 0.34264 Eigenvalues --- 0.34519 0.35386 0.35672 0.40865 0.53106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97753053D-03 EMin= 1.17876061D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06634583 RMS(Int)= 0.00326659 Iteration 2 RMS(Cart)= 0.00327545 RMS(Int)= 0.00059008 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00059006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059006 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00003439 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00003829 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00004369 Iteration 4 RMS(Cart)= 0.00000484 RMS(Int)= 0.00004768 Iteration 5 RMS(Cart)= 0.00000291 RMS(Int)= 0.00005028 Iteration 6 RMS(Cart)= 0.00000175 RMS(Int)= 0.00005189 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00005289 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06798 0.00028 0.00000 -0.00147 -0.00147 2.06651 R2 2.06496 -0.00156 0.00000 -0.00075 -0.00075 2.06422 R3 2.06531 0.00150 0.00000 0.00016 0.00016 2.06547 R4 2.89545 0.00140 0.00000 0.00861 0.00861 2.90406 R5 2.07820 0.00072 0.00000 -0.00056 -0.00056 2.07764 R6 2.06467 0.00103 0.00000 -0.00040 -0.00040 2.06427 R7 2.69553 -0.00512 0.00000 0.00007 0.00007 2.69560 R8 1.83610 0.00054 0.00000 -0.00003 -0.00003 1.83607 A1 1.96366 -0.00364 0.00000 -0.04920 -0.05037 1.91330 A2 1.78343 0.00426 0.00000 0.05615 0.05530 1.83873 A3 1.92267 0.00065 0.00000 -0.00479 -0.00588 1.91680 A4 1.88813 0.00001 0.00000 -0.00244 -0.00220 1.88593 A5 1.98954 -0.00312 0.00000 -0.02189 -0.02239 1.96716 A6 1.90387 0.00287 0.00000 0.03372 0.03344 1.93731 A7 1.91972 0.00490 0.00000 0.01579 0.01415 1.93387 A8 1.89550 0.00317 0.00000 0.03037 0.02988 1.92538 A9 2.00012 -0.00456 0.00000 -0.01993 -0.02032 1.97980 A10 1.79099 0.00307 0.00000 0.04933 0.04829 1.83928 A11 2.01085 -0.00578 0.00000 -0.05711 -0.05746 1.95338 A12 1.82852 0.00043 0.00000 -0.00527 -0.00484 1.82368 A13 1.86801 0.00027 0.00000 0.00094 0.00094 1.86895 D1 1.93747 -0.01063 0.00000 0.00000 0.00000 1.93747 D2 -2.39839 -0.00287 0.00000 0.08203 0.08268 -2.31571 D3 -0.36096 -0.00295 0.00000 0.08402 0.08421 -0.27674 D4 -0.28914 -0.00373 0.00000 0.08854 0.08790 -0.20125 D5 1.65819 0.00403 0.00000 0.17058 0.17058 1.82877 D6 -2.58757 0.00396 0.00000 0.17257 0.17211 -2.41546 D7 -2.40140 -0.00373 0.00000 0.08185 0.08187 -2.31953 D8 -0.45406 0.00402 0.00000 0.16388 0.16455 -0.28952 D9 1.58336 0.00395 0.00000 0.16587 0.16608 1.74945 D10 1.16584 -0.00149 0.00000 -0.01604 -0.01519 1.15065 D11 -1.08801 0.00139 0.00000 0.03582 0.03474 -1.05327 D12 -3.04187 0.00017 0.00000 0.00680 0.00703 -3.03484 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.199624 0.001800 NO RMS Displacement 0.066604 0.001200 NO Predicted change in Energy=-1.723132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040261 -0.012288 -0.010868 2 1 0 -0.517345 0.943963 -0.242861 3 1 0 -0.374859 -0.361096 0.968712 4 1 0 -0.411777 -0.711372 -0.764461 5 6 0 1.487128 0.132301 -0.099247 6 1 0 1.944999 0.054676 0.897295 7 1 0 1.913035 -0.689969 -0.678672 8 8 0 1.906669 1.308971 -0.787866 9 1 0 1.630410 2.068813 -0.249031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093548 0.000000 3 H 1.092337 1.786446 0.000000 4 H 1.092999 1.738778 1.768600 0.000000 5 C 1.536761 2.167333 2.202492 2.181774 0.000000 6 H 2.184148 2.855508 2.357903 2.983733 1.099440 7 H 2.172690 2.960814 2.838396 2.326494 1.092364 8 O 2.477900 2.511196 3.328672 3.075310 1.426451 9 H 2.679336 2.424495 3.377641 3.487926 1.947573 6 7 8 9 6 H 0.000000 7 H 1.743327 0.000000 8 O 2.101069 2.001931 0.000000 9 H 2.338755 2.806305 0.971607 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 1.230366 -0.234158 -0.010326 2 1 0 1.031434 -1.300725 0.126452 3 1 0 1.952337 0.103128 0.736798 4 1 0 1.697738 -0.150908 -0.994846 5 6 0 -0.088564 0.552845 0.041492 6 1 0 -0.139557 1.170022 0.949930 7 1 0 -0.142522 1.257828 -0.791182 8 8 0 -1.245286 -0.267959 -0.110290 9 1 0 -1.287956 -0.847790 0.668168 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5219070 9.0028249 7.9793838 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 81.2011046886 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) = -154.068471428 A.U. after 13 cycles Convg = 0.7873D-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 = 0.1619990362D-01 E2= -0.5370559532D-01 alpha-beta T2 = 0.1021191506D+00 E2= -0.3352360879D+00 beta-beta T2 = 0.1619990362D-01 E2= -0.5370559532D-01 ANorm= 0.1065137999D+01 E2 = -0.4426472786D+00 EUMP2 = -0.15451111870694D+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=2.62D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.63D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.37D-07 Max=4.09D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.35D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.42D-08 Max=4.75D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=6.07D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.34D-10 Max=2.44D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.68D-11 Max=2.79D-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 -0.000097525 0.000173833 -0.006542141 2 1 0.000313786 0.001336584 0.004551743 3 1 0.000151143 0.000694774 0.000249489 4 1 0.000272572 -0.000857255 0.000460382 5 6 0.000315433 -0.006789547 0.000743763 6 1 -0.000470818 0.004886952 0.000573242 7 1 -0.000225267 0.000310585 -0.000782139 8 8 -0.000245762 0.000275878 0.000698780 9 1 -0.000013563 -0.000031803 0.000046882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789547 RMS 0.002273860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003874682 RMS 0.001115744 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= -1.76D-03 DEPred=-1.72D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.8449D+00 1.1914D+00 Trust test= 1.02D+00 RLast= 3.97D-01 DXMaxT set to 1.19D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01352 0.05345 0.05904 0.06361 Eigenvalues --- 0.11893 0.14158 0.15254 0.16556 0.17233 Eigenvalues --- 0.18269 0.23999 0.31313 0.33785 0.34264 Eigenvalues --- 0.34489 0.35391 0.35672 0.40756 0.53101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12821915D-05 EMin= 1.18076204D-02 Quartic linear search produced a step of 0.24289. Iteration 1 RMS(Cart)= 0.01776054 RMS(Int)= 0.00029562 Iteration 2 RMS(Cart)= 0.00023947 RMS(Int)= 0.00017920 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017920 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000816 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 0.00007 -0.00036 0.00001 -0.00035 2.06616 R2 2.06422 -0.00004 -0.00018 0.00107 0.00089 2.06511 R3 2.06547 0.00014 0.00004 -0.00049 -0.00045 2.06502 R4 2.90406 -0.00084 0.00209 -0.00377 -0.00168 2.90238 R5 2.07764 -0.00002 -0.00014 -0.00055 -0.00069 2.07695 R6 2.06427 0.00009 -0.00010 -0.00061 -0.00071 2.06356 R7 2.69560 -0.00023 0.00002 0.00273 0.00275 2.69835 R8 1.83607 0.00000 -0.00001 -0.00027 -0.00027 1.83580 A1 1.91330 -0.00120 -0.01223 -0.00034 -0.01297 1.90033 A2 1.83873 0.00184 0.01343 0.00433 0.01751 1.85624 A3 1.91680 -0.00020 -0.00143 -0.00160 -0.00337 1.91342 A4 1.88593 0.00018 -0.00053 0.00018 -0.00028 1.88565 A5 1.96716 -0.00096 -0.00544 -0.00149 -0.00710 1.96006 A6 1.93731 0.00052 0.00812 -0.00065 0.00739 1.94470 A7 1.93387 0.00046 0.00344 -0.00433 -0.00139 1.93248 A8 1.92538 0.00063 0.00726 -0.00177 0.00536 1.93074 A9 1.97980 -0.00102 -0.00494 0.00000 -0.00507 1.97473 A10 1.83928 0.00144 0.01173 0.00446 0.01592 1.85519 A11 1.95338 -0.00146 -0.01396 0.00182 -0.01229 1.94109 A12 1.82368 0.00016 -0.00118 0.00041 -0.00064 1.82303 A13 1.86895 -0.00010 0.00023 -0.00124 -0.00101 1.86793 D1 1.93747 -0.00387 0.00000 0.00000 0.00000 1.93746 D2 -2.31571 -0.00145 0.02008 0.00180 0.02205 -2.29365 D3 -0.27674 -0.00147 0.02045 0.00112 0.02161 -0.25513 D4 -0.20125 -0.00151 0.02135 0.00264 0.02380 -0.17745 D5 1.82877 0.00092 0.04143 0.00444 0.04585 1.87462 D6 -2.41546 0.00090 0.04180 0.00376 0.04541 -2.37005 D7 -2.31953 -0.00144 0.01988 0.00394 0.02384 -2.29569 D8 -0.28952 0.00099 0.03997 0.00574 0.04590 -0.24362 D9 1.74945 0.00097 0.04034 0.00506 0.04546 1.79490 D10 1.15065 -0.00057 -0.00369 -0.00150 -0.00495 1.14570 D11 -1.05327 0.00085 0.00844 0.00288 0.01101 -1.04226 D12 -3.03484 -0.00026 0.00171 -0.00340 -0.00162 -3.03646 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.053591 0.001800 NO RMS Displacement 0.017785 0.001200 NO Predicted change in Energy=-7.781247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039524 -0.013968 -0.018398 2 1 0 -0.510137 0.943370 -0.258132 3 1 0 -0.371327 -0.332737 0.972824 4 1 0 -0.416512 -0.733707 -0.749137 5 6 0 1.487531 0.125734 -0.104916 6 1 0 1.941854 0.053372 0.893245 7 1 0 1.915229 -0.686851 -0.695862 8 8 0 1.905168 1.313853 -0.777868 9 1 0 1.625717 2.064934 -0.228755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093364 0.000000 3 H 1.092808 1.778474 0.000000 4 H 1.092760 1.749983 1.768607 0.000000 5 C 1.535871 2.163951 2.197060 2.186102 0.000000 6 H 2.182083 2.851320 2.346533 2.979732 1.099077 7 H 2.175497 2.954933 2.852762 2.332820 1.091988 8 O 2.474213 2.498215 3.310379 3.095727 1.427905 9 H 2.671912 2.412601 3.343771 3.503411 1.948058 6 7 8 9 6 H 0.000000 7 H 1.753254 0.000000 8 O 2.093508 2.002409 0.000000 9 H 2.324911 2.806123 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 1.228397 -0.234451 -0.014219 2 1 0 1.020842 -1.302283 0.095774 3 1 0 1.930153 0.071561 0.765603 4 1 0 1.723715 -0.115242 -0.980952 5 6 0 -0.087472 0.555551 0.043098 6 1 0 -0.143911 1.150714 0.965359 7 1 0 -0.145885 1.266024 -0.784098 8 8 0 -1.243653 -0.267904 -0.112076 9 1 0 -1.281243 -0.854142 0.661650 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4267283 9.0242227 7.9976459 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 81.2281440745 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) = -154.068595677 A.U. after 10 cycles Convg = 0.3588D-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 = 0.1619470374D-01 E2= -0.5369724497D-01 alpha-beta T2 = 0.1020920208D+00 E2= -0.3352069664D+00 beta-beta T2 = 0.1619470374D-01 E2= -0.5369724497D-01 ANorm= 0.1065120382D+01 E2 = -0.4426014564D+00 EUMP2 = -0.15451119713303D+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=2.47D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.06D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.00D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.32D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.73D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.32D-07 Max=4.13D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.36D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=6.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.44D-10 Max=2.69D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.68D-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 -0.000331655 -0.000058100 -0.003175693 2 1 0.000038984 0.000695405 0.002642050 3 1 -0.000001475 -0.000054265 -0.000046374 4 1 0.000069812 -0.000007724 0.000034827 5 6 0.000268465 -0.003393992 0.000376379 6 1 -0.000180481 0.002785291 0.000222255 7 1 0.000050733 0.000002010 -0.000015205 8 8 0.000088491 0.000016299 -0.000111482 9 1 -0.000002875 0.000015075 0.000073243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393992 RMS 0.001175000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002136146 RMS 0.000590704 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= -7.84D-05 DEPred=-7.78D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.0037D+00 3.2366D-01 Trust test= 1.01D+00 RLast= 1.08D-01 DXMaxT set to 1.19D+00 Eigenvalues --- 0.01165 0.01350 0.05327 0.05909 0.06365 Eigenvalues --- 0.11894 0.14097 0.15268 0.16548 0.17235 Eigenvalues --- 0.18279 0.24063 0.31459 0.33788 0.34265 Eigenvalues --- 0.34488 0.35390 0.35671 0.40790 0.53097 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=-6.16816514D-07. DIIS coeffs: 0.98687 0.01313 Iteration 1 RMS(Cart)= 0.00085159 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06616 0.00001 0.00000 0.00006 0.00006 2.06622 R2 2.06511 -0.00003 -0.00001 -0.00015 -0.00016 2.06494 R3 2.06502 -0.00004 0.00001 -0.00014 -0.00014 2.06488 R4 2.90238 0.00014 0.00002 0.00045 0.00047 2.90285 R5 2.07695 -0.00006 0.00001 -0.00016 -0.00015 2.07680 R6 2.06356 0.00003 0.00001 0.00009 0.00010 2.06366 R7 2.69835 0.00007 -0.00004 0.00022 0.00019 2.69853 R8 1.83580 0.00005 0.00000 0.00016 0.00016 1.83596 A1 1.90033 -0.00075 0.00017 0.00026 0.00043 1.90076 A2 1.85624 0.00078 -0.00023 0.00037 0.00014 1.85639 A3 1.91342 0.00008 0.00004 0.00071 0.00075 1.91418 A4 1.88565 0.00000 0.00000 -0.00039 -0.00038 1.88527 A5 1.96006 -0.00036 0.00009 0.00002 0.00011 1.96018 A6 1.94470 0.00027 -0.00010 -0.00095 -0.00104 1.94365 A7 1.93248 0.00026 0.00002 0.00068 0.00070 1.93318 A8 1.93074 0.00037 -0.00007 0.00016 0.00009 1.93083 A9 1.97473 -0.00027 0.00007 0.00022 0.00028 1.97501 A10 1.85519 0.00064 -0.00021 0.00005 -0.00016 1.85503 A11 1.94109 -0.00085 0.00016 -0.00085 -0.00068 1.94041 A12 1.82303 -0.00009 0.00001 -0.00033 -0.00032 1.82271 A13 1.86793 -0.00007 0.00001 -0.00044 -0.00043 1.86751 D1 1.93746 -0.00214 0.00000 0.00000 0.00000 1.93747 D2 -2.29365 -0.00096 -0.00029 0.00059 0.00030 -2.29336 D3 -0.25513 -0.00100 -0.00028 0.00042 0.00014 -0.25500 D4 -0.17745 -0.00101 -0.00031 -0.00083 -0.00114 -0.17859 D5 1.87462 0.00017 -0.00060 -0.00025 -0.00085 1.87377 D6 -2.37005 0.00013 -0.00060 -0.00041 -0.00101 -2.37106 D7 -2.29569 -0.00096 -0.00031 0.00033 0.00002 -2.29567 D8 -0.24362 0.00022 -0.00060 0.00092 0.00032 -0.24330 D9 1.79490 0.00018 -0.00060 0.00075 0.00015 1.79506 D10 1.14570 -0.00024 0.00007 0.00175 0.00181 1.14752 D11 -1.04226 0.00030 -0.00014 0.00134 0.00120 -1.04106 D12 -3.03646 0.00000 0.00002 0.00185 0.00188 -3.03459 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002912 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-3.797452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040022 -0.013795 -0.018233 2 1 0 -0.511414 0.943129 -0.258241 3 1 0 -0.371776 -0.333223 0.972699 4 1 0 -0.415955 -0.733997 -0.748950 5 6 0 1.487275 0.125906 -0.104910 6 1 0 1.942320 0.054070 0.892871 7 1 0 1.915032 -0.686761 -0.695801 8 8 0 1.905281 1.313807 -0.778226 9 1 0 1.627258 2.064866 -0.228207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093398 0.000000 3 H 1.092721 1.778704 0.000000 4 H 1.092687 1.750046 1.768233 0.000000 5 C 1.536121 2.164746 2.197297 2.185522 0.000000 6 H 2.182750 2.852420 2.347639 2.979612 1.098997 7 H 2.175826 2.955612 2.852783 2.332072 1.092042 8 O 2.474737 2.499640 3.311108 3.095560 1.428003 9 H 2.672966 2.415185 3.345018 3.504216 1.947913 6 7 8 9 6 H 0.000000 7 H 1.753127 0.000000 8 O 2.093054 2.002289 0.000000 9 H 2.323657 2.805871 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 1.228747 -0.234458 -0.014082 2 1 0 1.022193 -1.302554 0.095575 3 1 0 1.930756 0.072216 0.765131 4 1 0 1.723361 -0.114246 -0.980969 5 6 0 -0.087515 0.555381 0.043157 6 1 0 -0.144949 1.150552 0.965256 7 1 0 -0.146142 1.265880 -0.784073 8 8 0 -1.243815 -0.268037 -0.112229 9 1 0 -1.282094 -0.853095 0.662464 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4326186 9.0203524 7.9950594 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 81.2205215926 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) = -154.068590700 A.U. after 8 cycles Convg = 0.6319D-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 = 0.1619518924D-01 E2= -0.5369686687D-01 alpha-beta T2 = 0.1020983875D+00 E2= -0.3352130834D+00 beta-beta T2 = 0.1619518924D-01 E2= -0.5369686687D-01 ANorm= 0.1065123827D+01 E2 = -0.4426068171D+00 EUMP2 = -0.15451119751663D+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=2.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.06D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.32D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.62D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.73D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.33D-07 Max=4.14D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.36D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=6.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.45D-10 Max=2.72D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.68D-11 Max=2.90D-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 -0.000136165 -0.000122042 -0.003257235 2 1 0.000105300 0.000684910 0.002662474 3 1 -0.000002228 -0.000019388 0.000027140 4 1 -0.000005468 -0.000013023 -0.000009517 5 6 0.000295650 -0.003327952 0.000305665 6 1 -0.000245598 0.002734559 0.000298101 7 1 -0.000010965 -0.000001544 0.000010106 8 8 -0.000023221 0.000081878 -0.000030058 9 1 0.000022695 -0.000017399 -0.000006677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327952 RMS 0.001172299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002142299 RMS 0.000590076 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= -3.84D-07 DEPred=-3.80D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.91D-03 DXMaxT set to 1.19D+00 Eigenvalues --- 0.01040 0.01331 0.05202 0.05831 0.06392 Eigenvalues --- 0.12130 0.13988 0.15262 0.16914 0.17211 Eigenvalues --- 0.18095 0.25027 0.32958 0.33892 0.34446 Eigenvalues --- 0.34635 0.35508 0.36246 0.40835 0.53563 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=-3.85057167D-07. DIIS coeffs: 1.01417 -0.01444 0.00027 Iteration 1 RMS(Cart)= 0.00022559 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06622 -0.00003 0.00000 -0.00009 -0.00009 2.06614 R2 2.06494 0.00003 0.00000 0.00008 0.00008 2.06502 R3 2.06488 0.00002 0.00000 0.00004 0.00004 2.06491 R4 2.90285 -0.00004 0.00001 -0.00008 -0.00008 2.90277 R5 2.07680 -0.00001 0.00000 -0.00004 -0.00004 2.07676 R6 2.06366 -0.00001 0.00000 -0.00003 -0.00003 2.06363 R7 2.69853 0.00007 0.00000 0.00018 0.00019 2.69872 R8 1.83596 -0.00002 0.00000 -0.00004 -0.00003 1.83593 A1 1.90076 -0.00072 0.00001 0.00012 0.00013 1.90089 A2 1.85639 0.00078 0.00000 0.00004 0.00004 1.85642 A3 1.91418 -0.00002 0.00001 0.00003 0.00004 1.91421 A4 1.88527 0.00001 -0.00001 -0.00007 -0.00007 1.88519 A5 1.96018 -0.00039 0.00000 -0.00007 -0.00006 1.96011 A6 1.94365 0.00038 -0.00002 -0.00004 -0.00006 1.94359 A7 1.93318 0.00018 0.00001 0.00007 0.00008 1.93326 A8 1.93083 0.00035 0.00000 -0.00008 -0.00008 1.93075 A9 1.97501 -0.00036 0.00001 -0.00012 -0.00011 1.97490 A10 1.85503 0.00066 -0.00001 0.00004 0.00003 1.85507 A11 1.94041 -0.00074 -0.00001 0.00005 0.00005 1.94046 A12 1.82271 -0.00003 0.00000 0.00004 0.00003 1.82274 A13 1.86751 0.00000 -0.00001 -0.00002 -0.00003 1.86748 D1 1.93747 -0.00214 0.00000 0.00000 0.00000 1.93747 D2 -2.29336 -0.00099 0.00000 0.00004 0.00004 -2.29332 D3 -0.25500 -0.00102 0.00000 -0.00004 -0.00005 -0.25504 D4 -0.17859 -0.00095 -0.00002 -0.00013 -0.00015 -0.17875 D5 1.87377 0.00020 -0.00002 -0.00009 -0.00011 1.87366 D6 -2.37106 0.00016 -0.00003 -0.00017 -0.00020 -2.37125 D7 -2.29567 -0.00096 -0.00001 0.00004 0.00003 -2.29563 D8 -0.24330 0.00019 -0.00001 0.00008 0.00007 -0.24323 D9 1.79506 0.00016 -0.00001 0.00000 -0.00001 1.79504 D10 1.14752 -0.00027 0.00003 0.00096 0.00099 1.14851 D11 -1.04106 0.00036 0.00001 0.00091 0.00093 -1.04014 D12 -3.03459 -0.00006 0.00003 0.00082 0.00085 -3.03374 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.505831D-08 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) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5361 -DE/DX = 0.0 ! ! R5 R(5,6) 1.099 -DE/DX = 0.0 ! ! R6 R(5,7) 1.092 -DE/DX = 0.0 ! ! R7 R(5,8) 1.428 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9053 -DE/DX = -0.0007 ! ! A2 A(2,1,4) 106.3632 -DE/DX = 0.0008 ! ! A3 A(2,1,5) 109.6742 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0179 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.3098 -DE/DX = -0.0004 ! ! A6 A(4,1,5) 111.3631 -DE/DX = 0.0004 ! ! A7 A(1,5,6) 110.763 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.6285 -DE/DX = 0.0004 ! ! A9 A(1,5,8) 113.1598 -DE/DX = -0.0004 ! ! A10 A(6,5,7) 106.2856 -DE/DX = 0.0007 ! ! A11 A(6,5,8) 111.1774 -DE/DX = -0.0007 ! ! A12 A(7,5,8) 104.4338 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0002 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 111.0087 -DE/DX = -0.0021 ! ! D2 D(2,1,5,7) -131.3997 -DE/DX = -0.001 ! ! D3 D(2,1,5,8) -14.6102 -DE/DX = -0.001 ! ! D4 D(3,1,5,6) -10.2327 -DE/DX = -0.001 ! ! D5 D(3,1,5,7) 107.359 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) -135.8515 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) -131.532 -DE/DX = -0.001 ! ! D8 D(4,1,5,7) -13.9403 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 102.8492 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 65.7478 -DE/DX = -0.0003 ! ! D11 D(6,5,8,9) -59.6485 -DE/DX = 0.0004 ! ! D12 D(7,5,8,9) -173.8692 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01537264 RMS(Int)= 0.02355327 Iteration 2 RMS(Cart)= 0.00037730 RMS(Int)= 0.02355024 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.02355024 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.02355024 Iteration 1 RMS(Cart)= 0.00926742 RMS(Int)= 0.01416704 Iteration 2 RMS(Cart)= 0.00558525 RMS(Int)= 0.01577620 Iteration 3 RMS(Cart)= 0.00336680 RMS(Int)= 0.01800648 Iteration 4 RMS(Cart)= 0.00202977 RMS(Int)= 0.01965772 Iteration 5 RMS(Cart)= 0.00122380 RMS(Int)= 0.02073660 Iteration 6 RMS(Cart)= 0.00073790 RMS(Int)= 0.02141244 Iteration 7 RMS(Cart)= 0.00044493 RMS(Int)= 0.02182822 Iteration 8 RMS(Cart)= 0.00026829 RMS(Int)= 0.02208176 Iteration 9 RMS(Cart)= 0.00016177 RMS(Int)= 0.02223562 Iteration 10 RMS(Cart)= 0.00009755 RMS(Int)= 0.02232875 Iteration 11 RMS(Cart)= 0.00005882 RMS(Int)= 0.02238503 Iteration 12 RMS(Cart)= 0.00003547 RMS(Int)= 0.02241902 Iteration 13 RMS(Cart)= 0.00002139 RMS(Int)= 0.02243952 Iteration 14 RMS(Cart)= 0.00001290 RMS(Int)= 0.02245190 Iteration 15 RMS(Cart)= 0.00000778 RMS(Int)= 0.02245936 Iteration 16 RMS(Cart)= 0.00000469 RMS(Int)= 0.02246386 Iteration 17 RMS(Cart)= 0.00000283 RMS(Int)= 0.02246657 Iteration 18 RMS(Cart)= 0.00000171 RMS(Int)= 0.02246821 Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.02246920 Iteration 20 RMS(Cart)= 0.00000062 RMS(Int)= 0.02246979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040910 -0.008001 0.009023 2 1 0 -0.534797 0.913398 -0.312335 3 1 0 -0.384456 -0.338881 0.992209 4 1 0 -0.386722 -0.734500 -0.730375 5 6 0 1.482793 0.152650 -0.101222 6 1 0 1.948246 0.000046 0.882864 7 1 0 1.884138 -0.671169 -0.695231 8 8 0 1.909769 1.332018 -0.784067 9 1 0 1.659939 2.088440 -0.227867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093696 0.000000 3 H 1.092776 1.814563 0.000000 4 H 1.092747 1.706532 1.767432 0.000000 5 C 1.536109 2.166558 2.218966 2.162857 0.000000 6 H 2.172649 2.903139 2.359729 2.931582 1.099254 7 H 2.154431 2.916969 2.846820 2.272015 1.092063 8 O 2.495955 2.524615 3.348213 3.089863 1.428109 9 H 2.709994 2.490929 3.400003 3.522829 1.948000 6 7 8 9 6 H 0.000000 7 H 1.716106 0.000000 8 O 2.134078 2.005320 0.000000 9 H 2.382904 2.807870 0.971570 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 1.236265 -0.237519 0.001387 2 1 0 1.034375 -1.311550 0.044615 3 1 0 1.960145 0.076889 0.757234 4 1 0 1.702640 -0.121683 -0.980027 5 6 0 -0.086594 0.542460 0.037572 6 1 0 -0.099491 1.219146 0.903765 7 1 0 -0.117577 1.227651 -0.812225 8 8 0 -1.257302 -0.262942 -0.104787 9 1 0 -1.319702 -0.816565 0.691175 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0229707 8.8898155 7.9034309 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 81.0644036598 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) = -154.065639438 A.U. after 11 cycles Convg = 0.2145D-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 = 0.1622907446D-01 E2= -0.5375577026D-01 alpha-beta T2 = 0.1023311065D+00 E2= -0.3355450447D+00 beta-beta T2 = 0.1622907446D-01 E2= -0.5375577026D-01 ANorm= 0.1065264876D+01 E2 = -0.4430565853D+00 EUMP2 = -0.15450869602296D+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=2.74D-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=3.41D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.85D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.98D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.85D-07 Max=4.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.71D-08 Max=4.93D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.21D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.44D-09 Max=1.55D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.48D-10 Max=1.86D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.23D-11 Max=2.60D-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 -0.001842792 0.000464885 -0.015357348 2 1 -0.000138277 0.003505510 0.009328268 3 1 0.000484933 0.004165633 -0.000087598 4 1 -0.000204630 -0.003929476 0.001866723 5 6 0.001317750 -0.015481766 -0.000042668 6 1 0.001777170 0.011430783 0.001716616 7 1 0.000644270 0.001650446 -0.003626731 8 8 -0.001959462 -0.002327926 0.006019592 9 1 -0.000078961 0.000521911 0.000183147 ------------------------------------------------------------------- Cartesian Forces: Max 0.015481766 RMS 0.005496251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009213661 RMS 0.003168136 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 --- 0.01039 0.01338 0.05197 0.05920 0.06382 Eigenvalues --- 0.12068 0.14019 0.15245 0.17068 0.17201 Eigenvalues --- 0.18087 0.24977 0.32954 0.33900 0.34444 Eigenvalues --- 0.34639 0.35516 0.36258 0.40832 0.53570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.21364501D-03 EMin= 1.03918601D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07112850 RMS(Int)= 0.00371694 Iteration 2 RMS(Cart)= 0.00370514 RMS(Int)= 0.00065731 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00065729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065729 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00003562 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00004526 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00004939 Iteration 5 RMS(Cart)= 0.00000310 RMS(Int)= 0.00005207 Iteration 6 RMS(Cart)= 0.00000186 RMS(Int)= 0.00005375 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00005477 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 0.00027 0.00000 -0.00151 -0.00151 2.06528 R2 2.06505 -0.00149 0.00000 -0.00070 -0.00070 2.06435 R3 2.06499 0.00141 0.00000 0.00008 0.00008 2.06508 R4 2.90283 0.00094 0.00000 0.00618 0.00618 2.90900 R5 2.07729 0.00070 0.00000 -0.00106 -0.00106 2.07623 R6 2.06370 0.00096 0.00000 -0.00045 -0.00045 2.06325 R7 2.69874 -0.00507 0.00000 0.00097 0.00097 2.69971 R8 1.83600 0.00053 0.00000 0.00013 0.00013 1.83613 A1 1.95787 -0.00332 0.00000 -0.05171 -0.05297 1.90491 A2 1.79095 0.00389 0.00000 0.06202 0.06112 1.85207 A3 1.91637 0.00045 0.00000 -0.00505 -0.00620 1.91017 A4 1.88388 0.00006 0.00000 -0.00227 -0.00202 1.88186 A5 1.99114 -0.00262 0.00000 -0.02289 -0.02342 1.96773 A6 1.91227 0.00238 0.00000 0.03118 0.03088 1.94315 A7 1.91903 0.00443 0.00000 0.01570 0.01379 1.93282 A8 1.90148 0.00293 0.00000 0.03160 0.03106 1.93254 A9 2.00121 -0.00419 0.00000 -0.02155 -0.02201 1.97920 A10 1.79939 0.00266 0.00000 0.05333 0.05220 1.85159 A11 1.99995 -0.00527 0.00000 -0.06162 -0.06207 1.93788 A12 1.82660 0.00044 0.00000 -0.00437 -0.00388 1.82272 A13 1.86747 0.00032 0.00000 -0.00085 -0.00085 1.86662 D1 2.11200 -0.00921 0.00000 0.00000 0.00000 2.11200 D2 -2.21113 -0.00220 0.00000 0.08817 0.08888 -2.12225 D3 -0.17136 -0.00221 0.00000 0.09112 0.09131 -0.08005 D4 -0.10277 -0.00306 0.00000 0.09188 0.09119 -0.01159 D5 1.85729 0.00396 0.00000 0.18005 0.18006 2.03735 D6 -2.38613 0.00395 0.00000 0.18300 0.18250 -2.20363 D7 -2.21678 -0.00309 0.00000 0.08752 0.08753 -2.12925 D8 -0.25672 0.00393 0.00000 0.17569 0.17641 -0.08031 D9 1.78305 0.00392 0.00000 0.17864 0.17884 1.96189 D10 1.17296 -0.00138 0.00000 -0.01625 -0.01528 1.15768 D11 -1.07044 0.00117 0.00000 0.04003 0.03878 -1.03166 D12 -3.02807 0.00019 0.00000 0.00778 0.00805 -3.02002 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.219382 0.001800 NO RMS Displacement 0.071400 0.001200 NO Predicted change in Energy=-1.892800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043280 -0.015187 -0.019290 2 1 0 -0.518884 0.902919 -0.373280 3 1 0 -0.378991 -0.222789 0.999312 4 1 0 -0.413700 -0.816503 -0.663398 5 6 0 1.485952 0.126356 -0.124662 6 1 0 1.957048 0.001709 0.860052 7 1 0 1.903510 -0.656389 -0.761087 8 8 0 1.901704 1.346173 -0.741232 9 1 0 1.644640 2.067710 -0.143415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092899 0.000000 3 H 1.092405 1.780673 0.000000 4 H 1.092791 1.746896 1.765871 0.000000 5 C 1.539379 2.164308 2.205274 2.188126 0.000000 6 H 2.185141 2.909215 2.350930 2.934419 1.098695 7 H 2.179769 2.906859 2.914931 2.324788 1.091824 8 O 2.481424 2.488195 3.269971 3.169278 1.428623 9 H 2.683829 2.467876 3.263020 3.581317 1.947920 6 7 8 9 6 H 0.000000 7 H 1.750443 0.000000 8 O 2.091592 2.002661 0.000000 9 H 2.317953 2.805218 0.971640 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 1.232795 -0.233756 -0.012381 2 1 0 1.016643 -1.302824 -0.081662 3 1 0 1.869058 -0.052520 0.856913 4 1 0 1.808465 0.017888 -0.906513 5 6 0 -0.088752 0.553738 0.042870 6 1 0 -0.148864 1.148852 0.964476 7 1 0 -0.148579 1.266534 -0.782007 8 8 0 -1.246352 -0.268897 -0.112681 9 1 0 -1.290167 -0.846648 0.667299 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5237087 8.9707591 7.9629491 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 81.1354204919 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) = -154.067996610 A.U. after 11 cycles Convg = 0.2497D-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 = 0.1619311397D-01 E2= -0.5368454799D-01 alpha-beta T2 = 0.1021456234D+00 E2= -0.3352482548D+00 beta-beta T2 = 0.1619311397D-01 E2= -0.5368454799D-01 ANorm= 0.1065144052D+01 E2 = -0.4426173508D+00 EUMP2 = -0.15451061396097D+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=2.55D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.08D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=3.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.41D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.63D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.93D-06 Max=2.91D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.58D-07 Max=4.28D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.60D-08 Max=4.86D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.87D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.46D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.60D-10 Max=2.80D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.72D-11 Max=2.78D-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 0.000513963 -0.000363093 -0.003922795 2 1 0.000241916 0.001051834 0.002066510 3 1 0.000201039 0.000857706 0.000322433 4 1 0.000167482 -0.000792943 0.000587889 5 6 -0.000052907 -0.003682920 0.000361538 6 1 -0.000234453 0.002236522 0.000543749 7 1 -0.000376849 0.000318872 -0.000762994 8 8 -0.000495881 0.000296649 0.000937307 9 1 0.000035689 0.000077372 -0.000133637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922795 RMS 0.001279693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001959541 RMS 0.000672723 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= 4.23D-01 DXNew= 2.0037D+00 1.2700D+00 Trust test= 1.01D+00 RLast= 4.23D-01 DXMaxT set to 1.27D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01044 0.01296 0.05182 0.05835 0.06382 Eigenvalues --- 0.12192 0.13956 0.15264 0.16941 0.17213 Eigenvalues --- 0.18070 0.24868 0.32922 0.33960 0.34412 Eigenvalues --- 0.34688 0.35517 0.36274 0.40884 0.53568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.87110632D-05 EMin= 1.04416067D-02 Quartic linear search produced a step of 0.25441. Iteration 1 RMS(Cart)= 0.01950470 RMS(Int)= 0.00035875 Iteration 2 RMS(Cart)= 0.00029137 RMS(Int)= 0.00021269 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021269 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000815 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 0.00011 -0.00038 0.00045 0.00006 2.06534 R2 2.06435 0.00008 -0.00018 0.00131 0.00113 2.06548 R3 2.06508 0.00018 0.00002 -0.00055 -0.00053 2.06455 R4 2.90900 -0.00125 0.00157 -0.00452 -0.00295 2.90606 R5 2.07623 0.00013 -0.00027 -0.00005 -0.00032 2.07592 R6 2.06325 0.00007 -0.00011 -0.00052 -0.00063 2.06261 R7 2.69971 -0.00016 0.00025 0.00227 0.00252 2.70222 R8 1.83613 -0.00003 0.00003 -0.00029 -0.00025 1.83588 A1 1.90491 -0.00055 -0.01348 -0.00113 -0.01507 1.88984 A2 1.85207 0.00111 0.01555 0.00426 0.01952 1.87158 A3 1.91017 -0.00025 -0.00158 -0.00142 -0.00340 1.90677 A4 1.88186 0.00021 -0.00051 0.00081 0.00039 1.88225 A5 1.96773 -0.00081 -0.00596 -0.00314 -0.00928 1.95844 A6 1.94315 0.00039 0.00786 0.00105 0.00881 1.95196 A7 1.93282 0.00031 0.00351 -0.00383 -0.00091 1.93191 A8 1.93254 0.00022 0.00790 -0.00296 0.00479 1.93732 A9 1.97920 -0.00102 -0.00560 -0.00086 -0.00662 1.97258 A10 1.85159 0.00084 0.01328 0.00409 0.01706 1.86864 A11 1.93788 -0.00059 -0.01579 0.00339 -0.01259 1.92530 A12 1.82272 0.00038 -0.00099 0.00074 -0.00010 1.82262 A13 1.86662 0.00028 -0.00022 0.00097 0.00076 1.86738 D1 2.11200 -0.00196 0.00000 0.00000 0.00000 2.11200 D2 -2.12225 -0.00060 0.02261 0.00083 0.02365 -2.09860 D3 -0.08005 -0.00062 0.02323 -0.00080 0.02247 -0.05758 D4 -0.01159 -0.00054 0.02320 0.00456 0.02752 0.01594 D5 2.03735 0.00083 0.04581 0.00539 0.05117 2.08852 D6 -2.20363 0.00080 0.04643 0.00376 0.05000 -2.15364 D7 -2.12925 -0.00052 0.02227 0.00498 0.02727 -2.10197 D8 -0.08031 0.00084 0.04488 0.00581 0.05092 -0.02939 D9 1.96189 0.00082 0.04550 0.00418 0.04974 2.01164 D10 1.15768 -0.00029 -0.00389 -0.00434 -0.00794 1.14974 D11 -1.03166 0.00057 0.00987 -0.00128 0.00822 -1.02344 D12 -3.02002 -0.00034 0.00205 -0.00796 -0.00583 -3.02585 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.061117 0.001800 NO RMS Displacement 0.019541 0.001200 NO Predicted change in Energy=-9.487969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041634 -0.017620 -0.027780 2 1 0 -0.510595 0.901063 -0.389163 3 1 0 -0.372791 -0.190448 0.999414 4 1 0 -0.418809 -0.837461 -0.643555 5 6 0 1.486655 0.118889 -0.130663 6 1 0 1.954347 -0.001076 0.856067 7 1 0 1.905468 -0.652403 -0.779547 8 8 0 1.899059 1.350423 -0.729012 9 1 0 1.636300 2.062633 -0.122762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092932 0.000000 3 H 1.093006 1.771591 0.000000 4 H 1.092510 1.759433 1.766378 0.000000 5 C 1.537819 2.160469 2.197795 2.192820 0.000000 6 H 2.182979 2.905235 2.339227 2.929210 1.098527 7 H 2.181584 2.898796 2.927212 2.335595 1.091488 8 O 2.475795 2.474642 3.243924 3.188518 1.429956 9 H 2.674311 2.455478 3.220574 3.592386 1.949511 6 7 8 9 6 H 0.000000 7 H 1.761206 0.000000 8 O 2.083766 2.003474 0.000000 9 H 2.306112 2.806285 0.971506 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 1.229898 -0.233942 -0.016930 2 1 0 1.006041 -1.299169 -0.115311 3 1 0 1.839119 -0.093023 0.879538 4 1 0 1.834812 0.050836 -0.880967 5 6 0 -0.087274 0.557326 0.045054 6 1 0 -0.153061 1.128832 0.980904 7 1 0 -0.150910 1.275787 -0.774160 8 8 0 -1.243728 -0.268443 -0.114609 9 1 0 -1.281925 -0.856019 0.658126 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3916807 9.0078296 7.9892209 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 81.1832546613 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) = -154.068123071 A.U. after 10 cycles Convg = 0.3903D-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 = 0.1618982315D-01 E2= -0.5368197792D-01 alpha-beta T2 = 0.1021170052D+00 E2= -0.3352228364D+00 beta-beta T2 = 0.1618982315D-01 E2= -0.5368197792D-01 ANorm= 0.1065127528D+01 E2 = -0.4425867922D+00 EUMP2 = -0.15451070986362D+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=2.51D-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=3.38D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.30D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=2.94D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.55D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.59D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.64D-08 Max=4.85D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.50D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-10 Max=3.03D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.81D-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 0.000069197 0.000201468 -0.000184830 2 1 0.000001248 -0.000058374 0.000033831 3 1 -0.000017977 -0.000049284 0.000065867 4 1 0.000007908 -0.000026314 0.000016084 5 6 -0.000124397 -0.000247743 0.000218060 6 1 0.000026983 0.000020585 -0.000051495 7 1 0.000004192 0.000002545 0.000003723 8 8 0.000020515 0.000181226 -0.000114008 9 1 0.000012331 -0.000024109 0.000012768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247743 RMS 0.000099554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187151 RMS 0.000046527 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= -9.59D-05 DEPred=-9.49D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1359D+00 3.5792D-01 Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 1.27D+00 Eigenvalues --- 0.01040 0.01285 0.05174 0.05824 0.06397 Eigenvalues --- 0.12200 0.13920 0.15281 0.16891 0.17217 Eigenvalues --- 0.18096 0.24837 0.32980 0.33956 0.34413 Eigenvalues --- 0.34685 0.35517 0.36246 0.40916 0.53568 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=-1.55675582D-07. DIIS coeffs: 0.99903 0.00097 Iteration 1 RMS(Cart)= 0.00041808 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06534 -0.00006 0.00000 -0.00018 -0.00018 2.06516 R2 2.06548 0.00008 0.00000 0.00021 0.00021 2.06569 R3 2.06455 0.00001 0.00000 0.00000 0.00000 2.06455 R4 2.90606 -0.00007 0.00000 -0.00025 -0.00025 2.90581 R5 2.07592 -0.00004 0.00000 -0.00016 -0.00015 2.07576 R6 2.06261 0.00000 0.00000 -0.00001 -0.00001 2.06261 R7 2.70222 0.00019 0.00000 0.00063 0.00063 2.70285 R8 1.83588 -0.00001 0.00000 0.00001 0.00001 1.83589 A1 1.88984 -0.00001 0.00001 0.00019 0.00020 1.89004 A2 1.87158 0.00000 -0.00002 0.00020 0.00018 1.87176 A3 1.90677 0.00005 0.00000 0.00054 0.00054 1.90731 A4 1.88225 -0.00001 0.00000 -0.00040 -0.00040 1.88184 A5 1.95844 -0.00001 0.00001 -0.00015 -0.00014 1.95830 A6 1.95196 -0.00002 -0.00001 -0.00034 -0.00035 1.95161 A7 1.93191 0.00008 0.00000 0.00071 0.00071 1.93262 A8 1.93732 0.00000 0.00000 -0.00007 -0.00007 1.93725 A9 1.97258 -0.00007 0.00001 -0.00033 -0.00032 1.97226 A10 1.86864 -0.00002 -0.00002 -0.00004 -0.00005 1.86859 A11 1.92530 -0.00001 0.00001 -0.00016 -0.00015 1.92515 A12 1.82262 0.00002 0.00000 -0.00016 -0.00016 1.82246 A13 1.86738 -0.00004 0.00000 -0.00033 -0.00033 1.86704 D1 2.11200 -0.00001 0.00000 0.00000 0.00000 2.11200 D2 -2.09860 0.00001 -0.00002 0.00037 0.00035 -2.09826 D3 -0.05758 -0.00001 -0.00002 -0.00009 -0.00011 -0.05768 D4 0.01594 -0.00003 -0.00003 -0.00050 -0.00053 0.01541 D5 2.08852 -0.00001 -0.00005 -0.00013 -0.00018 2.08834 D6 -2.15364 -0.00003 -0.00005 -0.00059 -0.00064 -2.15427 D7 -2.10197 0.00001 -0.00003 0.00038 0.00035 -2.10162 D8 -0.02939 0.00003 -0.00005 0.00075 0.00070 -0.02869 D9 2.01164 0.00001 -0.00005 0.00029 0.00024 2.01188 D10 1.14974 0.00003 0.00001 0.00156 0.00157 1.15131 D11 -1.02344 -0.00001 -0.00001 0.00100 0.00099 -1.02245 D12 -3.02585 0.00001 0.00001 0.00120 0.00120 -3.02465 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.083800D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5378 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0985 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,8) 1.43 -DE/DX = 0.0002 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2796 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2339 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2499 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 107.8448 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.2105 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.8392 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6904 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 111.0004 -DE/DX = 0.0 ! ! A9 A(1,5,8) 113.0205 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 107.0653 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.3113 -DE/DX = 0.0 ! ! A12 A(7,5,8) 104.4282 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9928 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 121.0086 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.2411 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -3.2988 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 0.9131 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 119.6634 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -123.3942 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -120.4343 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -1.684 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 115.2584 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 65.8754 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -58.6389 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -173.3686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01584620 RMS(Int)= 0.02355112 Iteration 2 RMS(Cart)= 0.00036481 RMS(Int)= 0.02354812 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.02354812 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02354812 Iteration 1 RMS(Cart)= 0.00954203 RMS(Int)= 0.01416419 Iteration 2 RMS(Cart)= 0.00574673 RMS(Int)= 0.01577315 Iteration 3 RMS(Cart)= 0.00346282 RMS(Int)= 0.01800295 Iteration 4 RMS(Cart)= 0.00208727 RMS(Int)= 0.01965386 Iteration 5 RMS(Cart)= 0.00125838 RMS(Int)= 0.02073259 Iteration 6 RMS(Cart)= 0.00075874 RMS(Int)= 0.02140838 Iteration 7 RMS(Cart)= 0.00045752 RMS(Int)= 0.02182418 Iteration 8 RMS(Cart)= 0.00027589 RMS(Int)= 0.02207774 Iteration 9 RMS(Cart)= 0.00016637 RMS(Int)= 0.02223164 Iteration 10 RMS(Cart)= 0.00010033 RMS(Int)= 0.02232479 Iteration 11 RMS(Cart)= 0.00006050 RMS(Int)= 0.02238110 Iteration 12 RMS(Cart)= 0.00003649 RMS(Int)= 0.02241510 Iteration 13 RMS(Cart)= 0.00002200 RMS(Int)= 0.02243562 Iteration 14 RMS(Cart)= 0.00001327 RMS(Int)= 0.02244800 Iteration 15 RMS(Cart)= 0.00000800 RMS(Int)= 0.02245547 Iteration 16 RMS(Cart)= 0.00000483 RMS(Int)= 0.02245998 Iteration 17 RMS(Cart)= 0.00000291 RMS(Int)= 0.02246270 Iteration 18 RMS(Cart)= 0.00000176 RMS(Int)= 0.02246433 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.02246532 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.02246592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043313 -0.009087 -0.002001 2 1 0 -0.533749 0.863740 -0.440975 3 1 0 -0.389623 -0.195290 1.017970 4 1 0 -0.387006 -0.836707 -0.626992 5 6 0 1.481510 0.146505 -0.125571 6 1 0 1.958009 -0.054629 0.843813 7 1 0 1.872764 -0.636512 -0.777665 8 8 0 1.906401 1.369283 -0.733878 9 1 0 1.673006 2.086695 -0.121701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093185 0.000000 3 H 1.093134 1.808546 0.000000 4 H 1.092563 1.716874 1.765594 0.000000 5 C 1.537713 2.162216 2.219380 2.170134 0.000000 6 H 2.173192 2.950075 2.358282 2.876458 1.098731 7 H 2.160247 2.855770 2.921879 2.273618 1.091523 8 O 2.497384 2.509123 3.284597 3.183949 1.430299 9 H 2.711528 2.543094 3.280357 3.611821 1.949622 6 7 8 9 6 H 0.000000 7 H 1.724832 0.000000 8 O 2.125863 2.006555 0.000000 9 H 2.366160 2.808211 0.971552 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 1.236948 -0.238468 -0.001499 2 1 0 1.026929 -1.298709 -0.165309 3 1 0 1.871028 -0.084167 0.875470 4 1 0 1.813779 0.047240 -0.884296 5 6 0 -0.086462 0.543529 0.038884 6 1 0 -0.107237 1.198767 0.920611 7 1 0 -0.122371 1.236431 -0.803743 8 8 0 -1.258085 -0.263822 -0.106851 9 1 0 -1.320368 -0.819354 0.687767 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9784029 8.8665938 7.8972933 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 81.0109900639 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) = -154.066145046 A.U. after 11 cycles Convg = 0.2092D-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 = 0.1622569499D-01 E2= -0.5373914576D-01 alpha-beta T2 = 0.1023328534D+00 E2= -0.3355211079D+00 beta-beta T2 = 0.1622569499D-01 E2= -0.5373914576D-01 ANorm= 0.1065262523D+01 E2 = -0.4429993994D+00 EUMP2 = -0.15450914444555D+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=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.86D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.43D-04 Max=3.09D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.82D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.01D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.96D-07 Max=4.32D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-07 Max=1.67D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.76D-08 Max=4.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=6.90D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-09 Max=1.50D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.62D-10 Max=1.86D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.06D-11 Max=2.12D-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 -0.001116151 -0.000784533 -0.011248547 2 1 -0.000154911 0.003467347 0.006488236 3 1 0.000310508 0.004248698 -0.000660780 4 1 0.000044437 -0.003610998 0.002414554 5 6 0.000470411 -0.011589520 -0.001275801 6 1 0.001840486 0.008631625 0.001665575 7 1 0.000487385 0.001895626 -0.003521722 8 8 -0.001774220 -0.002768620 0.005982619 9 1 -0.000107946 0.000510374 0.000155867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011589520 RMS 0.004303133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007074437 RMS 0.002674063 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 --- 0.01039 0.01288 0.05180 0.05928 0.06371 Eigenvalues --- 0.12138 0.13948 0.15273 0.17056 0.17204 Eigenvalues --- 0.18090 0.24782 0.32976 0.33965 0.34411 Eigenvalues --- 0.34691 0.35526 0.36262 0.40918 0.53575 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.29541259D-03 EMin= 1.03864924D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07359986 RMS(Int)= 0.00398725 Iteration 2 RMS(Cart)= 0.00393920 RMS(Int)= 0.00069538 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00069536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069536 Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00003209 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00003573 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00004449 Iteration 5 RMS(Cart)= 0.00000287 RMS(Int)= 0.00004691 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004842 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004934 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06582 0.00023 0.00000 -0.00183 -0.00183 2.06399 R2 2.06572 -0.00144 0.00000 0.00029 0.00029 2.06601 R3 2.06465 0.00134 0.00000 0.00039 0.00039 2.06503 R4 2.90586 0.00033 0.00000 0.00078 0.00078 2.90664 R5 2.07630 0.00069 0.00000 -0.00107 -0.00107 2.07523 R6 2.06268 0.00092 0.00000 -0.00044 -0.00044 2.06224 R7 2.70287 -0.00510 0.00000 0.00195 0.00195 2.70482 R8 1.83597 0.00050 0.00000 -0.00002 -0.00002 1.83595 A1 1.94825 -0.00281 0.00000 -0.05413 -0.05550 1.89275 A2 1.80696 0.00325 0.00000 0.06624 0.06529 1.87225 A3 1.90902 0.00033 0.00000 -0.00512 -0.00636 1.90266 A4 1.88080 0.00013 0.00000 -0.00113 -0.00086 1.87994 A5 1.98927 -0.00199 0.00000 -0.02527 -0.02582 1.96345 A6 1.92050 0.00166 0.00000 0.02964 0.02932 1.94981 A7 1.91838 0.00384 0.00000 0.01581 0.01379 1.93217 A8 1.90802 0.00245 0.00000 0.02991 0.02935 1.93737 A9 1.99902 -0.00359 0.00000 -0.02457 -0.02505 1.97397 A10 1.81349 0.00205 0.00000 0.05523 0.05411 1.86759 A11 1.98548 -0.00452 0.00000 -0.06210 -0.06261 1.92288 A12 1.82628 0.00046 0.00000 -0.00250 -0.00198 1.82431 A13 1.86705 0.00037 0.00000 -0.00062 -0.00062 1.86643 D1 2.28653 -0.00707 0.00000 0.00000 0.00000 2.28653 D2 -2.01665 -0.00122 0.00000 0.09075 0.09147 -1.92518 D3 0.02587 -0.00118 0.00000 0.09287 0.09305 0.11891 D4 0.09207 -0.00210 0.00000 0.09505 0.09432 0.18639 D5 2.07206 0.00375 0.00000 0.18580 0.18579 2.25786 D6 -2.16860 0.00379 0.00000 0.18792 0.18737 -1.98123 D7 -2.02274 -0.00212 0.00000 0.09215 0.09217 -1.93057 D8 -0.04275 0.00374 0.00000 0.18289 0.18364 0.14090 D9 1.99978 0.00377 0.00000 0.18502 0.18522 2.18500 D10 1.17511 -0.00112 0.00000 -0.01857 -0.01754 1.15757 D11 -1.05181 0.00080 0.00000 0.03801 0.03669 -1.01512 D12 -3.01928 0.00020 0.00000 0.00288 0.00318 -3.01610 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.230938 0.001800 NO RMS Displacement 0.073918 0.001200 NO Predicted change in Energy=-1.960239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043113 -0.017895 -0.030344 2 1 0 -0.516167 0.847233 -0.500140 3 1 0 -0.377576 -0.073083 1.009061 4 1 0 -0.410979 -0.908522 -0.545707 5 6 0 1.484157 0.119197 -0.150676 6 1 0 1.967201 -0.053656 0.820279 7 1 0 1.889639 -0.618867 -0.844763 8 8 0 1.894113 1.380787 -0.688294 9 1 0 1.650725 2.058805 -0.036414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092216 0.000000 3 H 1.093285 1.773097 0.000000 4 H 1.092768 1.759493 1.765326 0.000000 5 C 1.538125 2.157188 2.201820 2.191757 0.000000 6 H 2.183163 2.953342 2.352445 2.872709 1.098164 7 H 2.181737 2.838330 2.979062 2.337985 1.091289 8 O 2.478317 2.475789 3.186742 3.251879 1.431330 9 H 2.679890 2.525544 3.122815 3.648977 1.950097 6 7 8 9 6 H 0.000000 7 H 1.760070 0.000000 8 O 2.082970 2.005772 0.000000 9 H 2.301429 2.807212 0.971542 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 1.230984 -0.234670 -0.016188 2 1 0 1.012724 -1.268014 -0.294573 3 1 0 1.761838 -0.238635 0.939558 4 1 0 1.909698 0.168475 -0.771809 5 6 0 -0.086526 0.556641 0.045636 6 1 0 -0.153999 1.125818 0.982359 7 1 0 -0.148389 1.277732 -0.771134 8 8 0 -1.245124 -0.268265 -0.115249 9 1 0 -1.287626 -0.851082 0.660903 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4299833 8.9881900 7.9773723 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 81.1445410704 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) = -154.068423850 A.U. after 11 cycles Convg = 0.2500D-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 = 0.1620304155D-01 E2= -0.5369931007D-01 alpha-beta T2 = 0.1021653737D+00 E2= -0.3352811462D+00 beta-beta T2 = 0.1620304155D-01 E2= -0.5369931007D-01 ANorm= 0.1065162643D+01 E2 = -0.4426797664D+00 EUMP2 = -0.15451110361681D+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=2.58D-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=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.77D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.75D-08 Max=4.82D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.85D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.55D-09 Max=1.38D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.81D-10 Max=3.11D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.92D-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 0.000648043 0.000034778 -0.000444531 2 1 -0.000040859 0.000000019 -0.000697501 3 1 0.000285651 0.000872183 0.000012791 4 1 0.000166800 -0.000572143 0.000676169 5 6 -0.000350294 0.000058971 0.000252730 6 1 0.000070007 -0.000665656 0.000039823 7 1 -0.000261268 0.000376116 -0.000726964 8 8 -0.000492539 -0.000230445 0.000935333 9 1 -0.000025541 0.000126175 -0.000047849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935333 RMS 0.000444266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001117446 RMS 0.000395873 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= -1.96D-03 DEPred=-1.96D-03 R= 9.99D-01 SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.1359D+00 1.3117D+00 Trust test= 9.99D-01 RLast= 4.37D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01045 0.01285 0.05171 0.05834 0.06398 Eigenvalues --- 0.12239 0.13891 0.15284 0.16904 0.17222 Eigenvalues --- 0.18067 0.24696 0.32906 0.34005 0.34380 Eigenvalues --- 0.34719 0.35525 0.36255 0.40785 0.53557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87567525D-05 EMin= 1.04514814D-02 Quartic linear search produced a step of 0.24091. Iteration 1 RMS(Cart)= 0.01871581 RMS(Int)= 0.00033585 Iteration 2 RMS(Cart)= 0.00026218 RMS(Int)= 0.00020945 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020945 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000800 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00032 -0.00044 0.00113 0.00068 2.06467 R2 2.06601 -0.00012 0.00007 0.00060 0.00067 2.06668 R3 2.06503 0.00009 0.00009 -0.00066 -0.00056 2.06447 R4 2.90664 -0.00112 0.00019 -0.00382 -0.00363 2.90300 R5 2.07523 0.00017 -0.00026 0.00017 -0.00008 2.07515 R6 2.06224 0.00011 -0.00011 -0.00025 -0.00036 2.06188 R7 2.70482 -0.00057 0.00047 0.00091 0.00138 2.70620 R8 1.83595 0.00006 0.00000 -0.00009 -0.00009 1.83586 A1 1.89275 0.00018 -0.01337 -0.00060 -0.01443 1.87831 A2 1.87225 0.00018 0.01573 0.00287 0.01829 1.89054 A3 1.90266 -0.00007 -0.00153 0.00000 -0.00194 1.90073 A4 1.87994 0.00023 -0.00021 0.00081 0.00069 1.88063 A5 1.96345 -0.00049 -0.00622 -0.00383 -0.01022 1.95323 A6 1.94981 0.00000 0.00706 0.00103 0.00799 1.95780 A7 1.93217 0.00015 0.00332 -0.00286 -0.00012 1.93205 A8 1.93737 -0.00005 0.00707 -0.00227 0.00465 1.94202 A9 1.97397 -0.00066 -0.00603 -0.00112 -0.00731 1.96666 A10 1.86759 0.00007 0.01303 0.00278 0.01552 1.88311 A11 1.92288 0.00020 -0.01508 0.00361 -0.01166 1.91122 A12 1.82431 0.00034 -0.00048 0.00029 -0.00004 1.82426 A13 1.86643 0.00020 -0.00015 0.00080 0.00065 1.86708 D1 2.28653 0.00031 0.00000 0.00000 0.00000 2.28653 D2 -1.92518 0.00046 0.02204 0.00018 0.02241 -1.90277 D3 0.11891 0.00043 0.02242 -0.00172 0.02073 0.13964 D4 0.18639 0.00044 0.02272 0.00322 0.02571 0.21210 D5 2.25786 0.00059 0.04476 0.00340 0.04813 2.30598 D6 -1.98123 0.00056 0.04514 0.00150 0.04645 -1.93478 D7 -1.93057 0.00049 0.02221 0.00417 0.02640 -1.90417 D8 0.14090 0.00064 0.04424 0.00434 0.04881 0.18971 D9 2.18500 0.00061 0.04462 0.00245 0.04713 2.23213 D10 1.15757 -0.00001 -0.00423 -0.00402 -0.00796 1.14961 D11 -1.01512 0.00013 0.00884 -0.00222 0.00625 -1.00887 D12 -3.01610 -0.00022 0.00077 -0.00723 -0.00637 -3.02248 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.058900 0.001800 NO RMS Displacement 0.018752 0.001200 NO Predicted change in Energy=-8.580062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041062 -0.020338 -0.038241 2 1 0 -0.509285 0.844355 -0.514477 3 1 0 -0.369292 -0.041914 1.004757 4 1 0 -0.415369 -0.924446 -0.524009 5 6 0 1.484861 0.111993 -0.156412 6 1 0 1.965562 -0.056560 0.816411 7 1 0 1.891693 -0.614320 -0.861718 8 8 0 1.890293 1.383307 -0.676203 9 1 0 1.640601 2.051922 -0.017108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092578 0.000000 3 H 1.093639 1.764410 0.000000 4 H 1.092469 1.771318 1.765817 0.000000 5 C 1.536202 2.154340 2.193145 2.195497 0.000000 6 H 2.181349 2.950894 2.342485 2.866842 1.098120 7 H 2.183225 2.830725 2.987211 2.352182 1.091100 8 O 2.471304 2.464670 3.156360 3.265726 1.432061 9 H 2.668838 2.515472 3.077016 3.652770 1.951150 6 7 8 9 6 H 0.000000 7 H 1.769935 0.000000 8 O 2.075278 2.006224 0.000000 9 H 2.290425 2.808071 0.971493 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 1.227616 -0.234524 -0.020273 2 1 0 1.005043 -1.260106 -0.324196 3 1 0 1.728728 -0.278386 0.950813 4 1 0 1.931164 0.191662 -0.739212 5 6 0 -0.085112 0.560511 0.047419 6 1 0 -0.158461 1.108587 0.996155 7 1 0 -0.150758 1.286059 -0.764843 8 8 0 -1.241576 -0.267995 -0.116797 9 1 0 -1.278127 -0.859785 0.652779 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2847923 9.0377484 8.0097335 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 81.2133667536 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) = -154.068518225 A.U. after 10 cycles Convg = 0.3605D-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 = 0.1620201994D-01 E2= -0.5370411248D-01 alpha-beta T2 = 0.1021364804D+00 E2= -0.3352633371D+00 beta-beta T2 = 0.1620201994D-01 E2= -0.5370411248D-01 ANorm= 0.1065148121D+01 E2 = -0.4426715620D+00 EUMP2 = -0.15451118978746D+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=2.63D-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=3.41D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.42D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.75D-07 Max=4.36D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.74D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.80D-08 Max=4.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=7.09D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=1.35D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.91D-10 Max=3.31D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.19D-11 Max=3.16D-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 0.000184467 0.001155436 0.002612206 2 1 -0.000105280 -0.001406464 -0.002366255 3 1 -0.000008176 -0.000037290 0.000057420 4 1 -0.000014533 -0.000001546 0.000034363 5 6 -0.000343753 0.002888357 0.000350819 6 1 0.000230157 -0.002702420 -0.000614997 7 1 0.000039069 0.000014079 -0.000003371 8 8 0.000039477 0.000087810 -0.000099130 9 1 -0.000021428 0.000002038 0.000028946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888357 RMS 0.001090828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002138002 RMS 0.000589778 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= -8.62D-05 DEPred=-8.58D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.2061D+00 3.3801D-01 Trust test= 1.00D+00 RLast= 1.13D-01 DXMaxT set to 1.31D+00 Eigenvalues --- 0.01045 0.01275 0.05167 0.05820 0.06418 Eigenvalues --- 0.12243 0.13873 0.15294 0.16847 0.17221 Eigenvalues --- 0.18096 0.24637 0.32989 0.34012 0.34387 Eigenvalues --- 0.34730 0.35524 0.36243 0.40818 0.53553 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=-4.85754325D-07. DIIS coeffs: 1.00124 -0.00124 Iteration 1 RMS(Cart)= 0.00022728 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06467 -0.00004 0.00000 -0.00012 -0.00012 2.06455 R2 2.06668 0.00006 0.00000 0.00018 0.00018 2.06686 R3 2.06447 -0.00001 0.00000 -0.00003 -0.00003 2.06444 R4 2.90300 -0.00001 0.00000 -0.00015 -0.00015 2.90285 R5 2.07515 -0.00003 0.00000 -0.00012 -0.00012 2.07503 R6 2.06188 0.00001 0.00000 0.00002 0.00002 2.06190 R7 2.70620 0.00011 0.00000 0.00044 0.00045 2.70665 R8 1.83586 0.00003 0.00000 0.00007 0.00007 1.83592 A1 1.87831 0.00075 -0.00002 0.00008 0.00006 1.87837 A2 1.89054 -0.00079 0.00002 0.00000 0.00002 1.89056 A3 1.90073 0.00009 0.00000 0.00070 0.00069 1.90142 A4 1.88063 -0.00002 0.00000 -0.00047 -0.00047 1.88017 A5 1.95323 0.00034 -0.00001 -0.00024 -0.00026 1.95297 A6 1.95780 -0.00036 0.00001 -0.00006 -0.00005 1.95776 A7 1.93205 -0.00011 0.00000 0.00054 0.00054 1.93260 A8 1.94202 -0.00031 0.00001 0.00024 0.00024 1.94226 A9 1.96666 0.00028 -0.00001 -0.00033 -0.00033 1.96633 A10 1.88311 -0.00069 0.00002 -0.00019 -0.00017 1.88294 A11 1.91122 0.00077 -0.00001 -0.00007 -0.00008 1.91113 A12 1.82426 0.00004 0.00000 -0.00024 -0.00024 1.82402 A13 1.86708 -0.00004 0.00000 -0.00032 -0.00032 1.86676 D1 2.28653 0.00214 0.00000 0.00000 0.00000 2.28653 D2 -1.90277 0.00099 0.00003 0.00028 0.00031 -1.90246 D3 0.13964 0.00101 0.00003 -0.00008 -0.00005 0.13959 D4 0.21210 0.00094 0.00003 -0.00039 -0.00036 0.21174 D5 2.30598 -0.00020 0.00006 -0.00011 -0.00005 2.30593 D6 -1.93478 -0.00019 0.00006 -0.00047 -0.00041 -1.93520 D7 -1.90417 0.00098 0.00003 0.00043 0.00046 -1.90371 D8 0.18971 -0.00016 0.00006 0.00071 0.00077 0.19048 D9 2.23213 -0.00015 0.00006 0.00035 0.00041 2.23253 D10 1.14961 0.00027 -0.00001 0.00005 0.00004 1.14965 D11 -1.00887 -0.00035 0.00001 -0.00038 -0.00037 -1.00924 D12 -3.02248 0.00007 -0.00001 0.00000 -0.00001 -3.02249 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.821455D-07 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) 1.0936 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5362 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0981 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4321 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6195 -DE/DX = 0.0007 ! ! A2 A(2,1,4) 108.3199 -DE/DX = -0.0008 ! ! A3 A(2,1,5) 108.9036 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 107.7524 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9119 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 112.1738 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 110.6986 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 111.2693 -DE/DX = -0.0003 ! ! A9 A(1,5,8) 112.6816 -DE/DX = 0.0003 ! ! A10 A(6,5,7) 107.8944 -DE/DX = -0.0007 ! ! A11 A(6,5,8) 109.5046 -DE/DX = 0.0008 ! ! A12 A(7,5,8) 104.5225 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 131.0086 -DE/DX = 0.0021 ! ! D2 D(2,1,5,7) -109.0209 -DE/DX = 0.001 ! ! D3 D(2,1,5,8) 8.001 -DE/DX = 0.001 ! ! D4 D(3,1,5,6) 12.1526 -DE/DX = 0.0009 ! ! D5 D(3,1,5,7) 132.1232 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) -110.855 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -109.1011 -DE/DX = 0.001 ! ! D8 D(4,1,5,7) 10.8695 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) 127.8914 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 65.8679 -DE/DX = 0.0003 ! ! D11 D(6,5,8,9) -57.8039 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) -173.1752 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01630592 RMS(Int)= 0.02354958 Iteration 2 RMS(Cart)= 0.00035523 RMS(Int)= 0.02354661 Iteration 3 RMS(Cart)= 0.00001252 RMS(Int)= 0.02354661 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02354661 Iteration 1 RMS(Cart)= 0.00980818 RMS(Int)= 0.01416304 Iteration 2 RMS(Cart)= 0.00590334 RMS(Int)= 0.01577199 Iteration 3 RMS(Cart)= 0.00355617 RMS(Int)= 0.01800175 Iteration 4 RMS(Cart)= 0.00214335 RMS(Int)= 0.01965283 Iteration 5 RMS(Cart)= 0.00129224 RMS(Int)= 0.02073185 Iteration 6 RMS(Cart)= 0.00077925 RMS(Int)= 0.02140797 Iteration 7 RMS(Cart)= 0.00046996 RMS(Int)= 0.02182405 Iteration 8 RMS(Cart)= 0.00028344 RMS(Int)= 0.02207784 Iteration 9 RMS(Cart)= 0.00017096 RMS(Int)= 0.02223190 Iteration 10 RMS(Cart)= 0.00010312 RMS(Int)= 0.02232519 Iteration 11 RMS(Cart)= 0.00006220 RMS(Int)= 0.02238158 Iteration 12 RMS(Cart)= 0.00003752 RMS(Int)= 0.02241564 Iteration 13 RMS(Cart)= 0.00002263 RMS(Int)= 0.02243621 Iteration 14 RMS(Cart)= 0.00001365 RMS(Int)= 0.02244862 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.02245610 Iteration 16 RMS(Cart)= 0.00000497 RMS(Int)= 0.02246062 Iteration 17 RMS(Cart)= 0.00000300 RMS(Int)= 0.02246334 Iteration 18 RMS(Cart)= 0.00000181 RMS(Int)= 0.02246499 Iteration 19 RMS(Cart)= 0.00000109 RMS(Int)= 0.02246598 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.02246658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043376 -0.009376 -0.014402 2 1 0 -0.530977 0.800210 -0.563201 3 1 0 -0.390366 -0.045665 1.022225 4 1 0 -0.381957 -0.922307 -0.509886 5 6 0 1.479427 0.140250 -0.150081 6 1 0 1.966222 -0.109946 0.802180 7 1 0 1.858293 -0.598197 -0.858435 8 8 0 1.900961 1.402535 -0.679664 9 1 0 1.679773 2.076497 -0.015737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092871 0.000000 3 H 1.093761 1.802458 0.000000 4 H 1.092513 1.729774 1.765201 0.000000 5 C 1.536140 2.155908 2.214721 2.173301 0.000000 6 H 2.171498 2.988085 2.367712 2.809874 1.098348 7 H 2.162279 2.784119 2.983059 2.290252 1.091151 8 O 2.493294 2.508123 3.200608 3.262734 1.432311 9 H 2.705571 2.610755 3.141085 3.672567 1.951216 6 7 8 9 6 H 0.000000 7 H 1.734266 0.000000 8 O 2.118424 2.009156 0.000000 9 H 2.351930 2.809982 0.971570 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 1.234266 -0.240297 -0.005895 2 1 0 1.034129 -1.249395 -0.374721 3 1 0 1.762928 -0.269735 0.951165 4 1 0 1.910425 0.195213 -0.745303 5 6 0 -0.084661 0.545741 0.042097 6 1 0 -0.111776 1.176445 0.940898 7 1 0 -0.122780 1.248382 -0.791841 8 8 0 -1.256761 -0.263374 -0.109648 9 1 0 -1.316469 -0.826579 0.679773 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8679611 8.8853848 7.9172334 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 81.0276862394 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) = -154.067541342 A.U. after 11 cycles Convg = 0.1964D-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 = 0.1623802174D-01 E2= -0.5375652293D-01 alpha-beta T2 = 0.1023257185D+00 E2= -0.3355126101D+00 beta-beta T2 = 0.1623802174D-01 E2= -0.5375652293D-01 ANorm= 0.1065270746D+01 E2 = -0.4430256560D+00 EUMP2 = -0.15451056699787D+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=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.54D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.44D-04 Max=3.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=9.90D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.75D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.05D-06 Max=3.11D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=4.56D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.16D-07 Max=1.79D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.76D-08 Max=4.81D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.70D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-09 Max=1.51D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-10 Max=2.16D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.85D-11 Max=2.02D-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 -0.000491094 -0.001074416 -0.007437283 2 1 -0.000217288 0.002756731 0.003918481 3 1 0.000167156 0.004119768 -0.001300222 4 1 0.000307503 -0.003175426 0.002822047 5 6 -0.000266967 -0.007740208 -0.001960470 6 1 0.001889512 0.005902554 0.001379817 7 1 0.000304177 0.002053199 -0.003370945 8 8 -0.001556291 -0.003334920 0.005813001 9 1 -0.000136708 0.000492720 0.000135575 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740208 RMS 0.003243047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005202497 RMS 0.002225869 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 --- 0.01044 0.01279 0.05184 0.05936 0.06377 Eigenvalues --- 0.12177 0.13902 0.15297 0.17018 0.17206 Eigenvalues --- 0.18092 0.24575 0.32985 0.34020 0.34385 Eigenvalues --- 0.34738 0.35534 0.36262 0.40823 0.53560 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17355671D-03 EMin= 1.04403491D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07314932 RMS(Int)= 0.00392274 Iteration 2 RMS(Cart)= 0.00384029 RMS(Int)= 0.00067678 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00067676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067676 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00003080 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00003430 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00003914 Iteration 4 RMS(Cart)= 0.00000472 RMS(Int)= 0.00004271 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00004503 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00004648 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00004737 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06523 0.00017 0.00000 -0.00143 -0.00143 2.06380 R2 2.06691 -0.00142 0.00000 0.00045 0.00045 2.06736 R3 2.06455 0.00128 0.00000 0.00058 0.00058 2.06513 R4 2.90288 -0.00020 0.00000 -0.00367 -0.00367 2.89921 R5 2.07558 0.00069 0.00000 -0.00063 -0.00063 2.07494 R6 2.06198 0.00090 0.00000 0.00004 0.00004 2.06201 R7 2.70667 -0.00520 0.00000 0.00052 0.00052 2.70719 R8 1.83600 0.00047 0.00000 0.00018 0.00018 1.83618 A1 1.93796 -0.00231 0.00000 -0.05478 -0.05611 1.88185 A2 1.82658 0.00257 0.00000 0.06664 0.06562 1.89220 A3 1.90264 0.00037 0.00000 -0.00299 -0.00422 1.89841 A4 1.87947 0.00023 0.00000 0.00030 0.00057 1.88004 A5 1.98388 -0.00140 0.00000 -0.02795 -0.02845 1.95542 A6 1.92683 0.00088 0.00000 0.02718 0.02682 1.95365 A7 1.91835 0.00327 0.00000 0.01528 0.01333 1.93167 A8 1.91306 0.00187 0.00000 0.02790 0.02736 1.94042 A9 1.99352 -0.00286 0.00000 -0.02645 -0.02690 1.96662 A10 1.82842 0.00147 0.00000 0.05399 0.05294 1.88136 A11 1.97238 -0.00379 0.00000 -0.05989 -0.06038 1.91200 A12 1.82782 0.00046 0.00000 -0.00100 -0.00048 1.82734 A13 1.86677 0.00040 0.00000 -0.00032 -0.00032 1.86645 D1 2.46107 -0.00493 0.00000 0.00000 0.00000 2.46107 D2 -1.82147 -0.00029 0.00000 0.08905 0.08972 -1.73174 D3 0.22303 -0.00022 0.00000 0.09030 0.09044 0.31347 D4 0.28914 -0.00119 0.00000 0.09397 0.09328 0.38241 D5 2.28979 0.00345 0.00000 0.18303 0.18300 2.47279 D6 -1.94890 0.00352 0.00000 0.18428 0.18372 -1.76518 D7 -1.82486 -0.00115 0.00000 0.09310 0.09317 -1.73169 D8 0.17579 0.00349 0.00000 0.18215 0.18289 0.35869 D9 2.22029 0.00355 0.00000 0.18340 0.18361 2.40390 D10 1.17274 -0.00082 0.00000 -0.02331 -0.02232 1.15042 D11 -1.03754 0.00041 0.00000 0.03071 0.02942 -1.00811 D12 -3.01748 0.00018 0.00000 -0.00446 -0.00417 -3.02165 Item Value Threshold Converged? Maximum Force 0.005202 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.229140 0.001800 NO RMS Displacement 0.073528 0.001200 NO Predicted change in Energy=-1.882124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040711 -0.018849 -0.041362 2 1 0 -0.514793 0.779257 -0.616676 3 1 0 -0.370891 0.075590 0.997335 4 1 0 -0.402175 -0.978407 -0.419316 5 6 0 1.481880 0.113219 -0.175669 6 1 0 1.976130 -0.110192 0.779021 7 1 0 1.873103 -0.578337 -0.923563 8 8 0 1.885695 1.409499 -0.632719 9 1 0 1.649763 2.042219 0.065949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092113 0.000000 3 H 1.093997 1.766602 0.000000 4 H 1.092821 1.772292 1.766010 0.000000 5 C 1.534198 2.150534 2.193198 2.191044 0.000000 6 H 2.179224 2.990616 2.364463 2.801096 1.098012 7 H 2.180365 2.763927 3.025390 2.364574 1.091170 8 O 2.470004 2.481895 3.086838 3.313908 1.432586 9 H 2.667811 2.597374 2.969537 3.683763 1.951308 6 7 8 9 6 H 0.000000 7 H 1.768776 0.000000 8 O 2.076210 2.009040 0.000000 9 H 2.290820 2.810041 0.971666 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 1.226174 -0.236018 -0.019763 2 1 0 1.027052 -1.200936 -0.490926 3 1 0 1.641559 -0.427987 0.973933 4 1 0 1.989569 0.282847 -0.604798 5 6 0 -0.083588 0.560050 0.047777 6 1 0 -0.155421 1.108583 0.996239 7 1 0 -0.145220 1.287194 -0.763466 8 8 0 -1.241737 -0.266978 -0.116594 9 1 0 -1.279164 -0.858069 0.653695 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2947235 9.0476378 8.0176829 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 81.2306613119 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) = -154.069615549 A.U. after 11 cycles Convg = 0.2605D-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 = 0.1622406448D-01 E2= -0.5374263719D-01 alpha-beta T2 = 0.1021625516D+00 E2= -0.3353120569D+00 beta-beta T2 = 0.1622406448D-01 E2= -0.5374263719D-01 ANorm= 0.1065181055D+01 E2 = -0.4427973313D+00 EUMP2 = -0.15451241288064D+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=2.41D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.40D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-06 Max=3.15D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.86D-07 Max=4.59D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.82D-08 Max=4.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=6.48D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.94D-10 Max=3.41D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-11 Max=3.26D-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 0.000731141 0.001197973 0.001747917 2 1 -0.000155150 -0.001521780 -0.002498454 3 1 0.000282103 0.000719550 -0.000082642 4 1 0.000098489 -0.000358805 0.000625651 5 6 -0.000513180 0.002665306 0.000765286 6 1 0.000232982 -0.002955279 -0.000641615 7 1 -0.000225480 0.000413482 -0.000567107 8 8 -0.000416872 -0.000219050 0.000741777 9 1 -0.000034033 0.000058604 -0.000090813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955279 RMS 0.001109252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002138625 RMS 0.000676830 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= -1.85D-03 DEPred=-1.88D-03 R= 9.81D-01 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.2061D+00 1.2956D+00 Trust test= 9.81D-01 RLast= 4.32D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01046 0.01318 0.05182 0.05836 0.06427 Eigenvalues --- 0.12261 0.13845 0.15296 0.16851 0.17233 Eigenvalues --- 0.18071 0.24523 0.32890 0.34047 0.34359 Eigenvalues --- 0.34755 0.35529 0.36246 0.40688 0.53550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40754622D-05 EMin= 1.04620192D-02 Quartic linear search produced a step of 0.19608. Iteration 1 RMS(Cart)= 0.01527869 RMS(Int)= 0.00023614 Iteration 2 RMS(Cart)= 0.00017095 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016075 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000774 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00027 -0.00028 0.00095 0.00067 2.06446 R2 2.06736 -0.00010 0.00009 0.00053 0.00061 2.06797 R3 2.06513 0.00007 0.00011 -0.00054 -0.00043 2.06470 R4 2.89921 -0.00097 -0.00072 -0.00310 -0.00382 2.89540 R5 2.07494 0.00015 -0.00012 0.00011 -0.00001 2.07493 R6 2.06201 0.00005 0.00001 -0.00032 -0.00032 2.06170 R7 2.70719 -0.00048 0.00010 0.00090 0.00100 2.70820 R8 1.83618 -0.00002 0.00004 -0.00021 -0.00017 1.83601 A1 1.88185 0.00080 -0.01100 -0.00044 -0.01178 1.87007 A2 1.89220 -0.00059 0.01287 0.00182 0.01442 1.90662 A3 1.89841 0.00006 -0.00083 0.00084 -0.00031 1.89811 A4 1.88004 0.00020 0.00011 0.00045 0.00063 1.88067 A5 1.95542 -0.00019 -0.00558 -0.00415 -0.00985 1.94557 A6 1.95365 -0.00027 0.00526 0.00159 0.00675 1.96040 A7 1.93167 0.00000 0.00261 -0.00155 0.00062 1.93229 A8 1.94042 -0.00033 0.00537 -0.00168 0.00356 1.94399 A9 1.96662 -0.00033 -0.00527 -0.00159 -0.00698 1.95964 A10 1.88136 -0.00054 0.01038 0.00184 0.01199 1.89336 A11 1.91200 0.00090 -0.01184 0.00355 -0.00842 1.90358 A12 1.82734 0.00030 -0.00009 -0.00028 -0.00026 1.82708 A13 1.86645 0.00015 -0.00006 0.00055 0.00049 1.86694 D1 2.46107 0.00214 0.00000 0.00000 0.00000 2.46106 D2 -1.73174 0.00125 0.01759 0.00019 0.01792 -1.71382 D3 0.31347 0.00120 0.01773 -0.00232 0.01543 0.32891 D4 0.38241 0.00122 0.01829 0.00255 0.02067 0.40308 D5 2.47279 0.00033 0.03588 0.00273 0.03860 2.51139 D6 -1.76518 0.00028 0.03602 0.00023 0.03611 -1.72907 D7 -1.73169 0.00128 0.01827 0.00380 0.02210 -1.70959 D8 0.35869 0.00039 0.03586 0.00399 0.04003 0.39872 D9 2.40390 0.00034 0.03600 0.00148 0.03754 2.44144 D10 1.15042 0.00023 -0.00438 -0.00388 -0.00805 1.14238 D11 -1.00811 -0.00021 0.00577 -0.00338 0.00211 -1.00600 D12 -3.02165 -0.00016 -0.00082 -0.00699 -0.00774 -3.02939 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.047101 0.001800 NO RMS Displacement 0.015306 0.001200 NO Predicted change in Energy=-5.886236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038404 -0.020866 -0.047686 2 1 0 -0.509684 0.776398 -0.627125 3 1 0 -0.361832 0.100515 0.990679 4 1 0 -0.405718 -0.987593 -0.400219 5 6 0 1.482675 0.107155 -0.179968 6 1 0 1.975556 -0.113497 0.776065 7 1 0 1.874878 -0.574019 -0.936583 8 8 0 1.881774 1.410462 -0.622612 9 1 0 1.638755 2.035445 0.080449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092467 0.000000 3 H 1.094322 1.759537 0.000000 4 H 1.092593 1.781562 1.766495 0.000000 5 C 1.532179 2.148798 2.184643 2.193858 0.000000 6 H 2.177885 2.989527 2.356956 2.796096 1.098005 7 H 2.181001 2.757811 3.028565 2.379043 1.091003 8 O 2.462991 2.474091 3.058176 3.321558 1.433117 9 H 2.656633 2.588754 2.928280 3.680988 1.952046 6 7 8 9 6 H 0.000000 7 H 1.776339 0.000000 8 O 2.070639 2.009177 0.000000 9 H 2.283696 2.810589 0.971575 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 1.222786 -0.235807 -0.022736 2 1 0 1.022274 -1.192602 -0.510407 3 1 0 1.611603 -0.457845 0.975794 4 1 0 2.003766 0.292840 -0.574427 5 6 0 -0.082257 0.563787 0.048555 6 1 0 -0.158621 1.098018 1.004789 7 1 0 -0.147010 1.292470 -0.760837 8 8 0 -1.238195 -0.266968 -0.117209 9 1 0 -1.269625 -0.865022 0.647841 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1527644 9.0994981 8.0496450 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 81.3021706910 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) = -154.069665477 A.U. after 10 cycles Convg = 0.2913D-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 = 0.1622470785D-01 E2= -0.5375118936D-01 alpha-beta T2 = 0.1021391271D+00 E2= -0.3353038485D+00 beta-beta T2 = 0.1622470785D-01 E2= -0.5375118936D-01 ANorm= 0.1065170664D+01 E2 = -0.4428062272D+00 EUMP2 = -0.15451247170459D+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=1.75D-03 Max=9.94D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.73D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.19D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.84D-07 Max=4.61D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-08 Max=4.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=6.54D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.63D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=3.50D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.67D-11 Max=3.56D-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 0.000205729 0.002355796 0.004041816 2 1 -0.000125062 -0.002768580 -0.003627966 3 1 -0.000013286 -0.000031234 0.000055604 4 1 -0.000046276 0.000009398 0.000035751 5 6 -0.000411504 0.004765465 0.000765132 6 1 0.000306672 -0.004427757 -0.001208163 7 1 0.000064952 0.000031533 -0.000006917 8 8 0.000059126 0.000063033 -0.000075131 9 1 -0.000040352 0.000002345 0.000019874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765465 RMS 0.001799408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003545258 RMS 0.000976618 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= -5.88D-05 DEPred=-5.89D-05 R= 9.99D-01 SS= 1.41D+00 RLast= 9.05D-02 DXNew= 2.2061D+00 2.7153D-01 Trust test= 9.99D-01 RLast= 9.05D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.01043 0.01315 0.05178 0.05824 0.06450 Eigenvalues --- 0.12262 0.13856 0.15306 0.16796 0.17212 Eigenvalues --- 0.18104 0.24427 0.33024 0.34077 0.34371 Eigenvalues --- 0.34801 0.35526 0.36240 0.40707 0.53547 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=-1.13305900D-06. DIIS coeffs: 1.00778 -0.00778 Iteration 1 RMS(Cart)= 0.00053523 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06446 -0.00004 0.00001 -0.00013 -0.00013 2.06434 R2 2.06797 0.00005 0.00000 0.00018 0.00019 2.06816 R3 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06469 R4 2.89540 0.00006 -0.00003 -0.00001 -0.00004 2.89536 R5 2.07493 -0.00002 0.00000 -0.00010 -0.00010 2.07483 R6 2.06170 0.00001 0.00000 0.00002 0.00002 2.06172 R7 2.70820 0.00008 0.00001 0.00038 0.00039 2.70858 R8 1.83601 0.00003 0.00000 0.00006 0.00006 1.83607 A1 1.87007 0.00127 -0.00009 0.00005 -0.00005 1.87003 A2 1.90662 -0.00129 0.00011 -0.00024 -0.00013 1.90650 A3 1.89811 0.00007 0.00000 0.00052 0.00052 1.89863 A4 1.88067 -0.00003 0.00000 -0.00051 -0.00051 1.88016 A5 1.94557 0.00060 -0.00008 -0.00013 -0.00020 1.94537 A6 1.96040 -0.00057 0.00005 0.00029 0.00034 1.96074 A7 1.93229 -0.00025 0.00000 0.00026 0.00027 1.93256 A8 1.94399 -0.00051 0.00003 0.00059 0.00062 1.94460 A9 1.95964 0.00051 -0.00005 -0.00029 -0.00034 1.95930 A10 1.89336 -0.00111 0.00009 -0.00025 -0.00015 1.89320 A11 1.90358 0.00130 -0.00007 -0.00004 -0.00010 1.90348 A12 1.82708 0.00005 0.00000 -0.00031 -0.00032 1.82677 A13 1.86694 -0.00004 0.00000 -0.00031 -0.00030 1.86664 D1 2.46106 0.00355 0.00000 0.00000 0.00000 2.46107 D2 -1.71382 0.00163 0.00014 0.00026 0.00040 -1.71341 D3 0.32891 0.00169 0.00012 0.00007 0.00019 0.32909 D4 0.40308 0.00159 0.00016 -0.00030 -0.00014 0.40294 D5 2.51139 -0.00033 0.00030 -0.00004 0.00026 2.51164 D6 -1.72907 -0.00027 0.00028 -0.00024 0.00004 -1.72903 D7 -1.70959 0.00161 0.00017 0.00025 0.00042 -1.70917 D8 0.39872 -0.00031 0.00031 0.00051 0.00082 0.39953 D9 2.44144 -0.00025 0.00029 0.00031 0.00060 2.44204 D10 1.14238 0.00041 -0.00006 -0.00145 -0.00151 1.14087 D11 -1.00600 -0.00055 0.00002 -0.00156 -0.00154 -1.00754 D12 -3.02939 0.00010 -0.00006 -0.00109 -0.00115 -3.03054 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-2.318748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038281 -0.020649 -0.047841 2 1 0 -0.509708 0.776519 -0.627168 3 1 0 -0.361591 0.100764 0.990661 4 1 0 -0.406177 -0.987312 -0.399918 5 6 0 1.482837 0.106853 -0.179948 6 1 0 1.975769 -0.113883 0.775976 7 1 0 1.875472 -0.573966 -0.936672 8 8 0 1.882025 1.410414 -0.622426 9 1 0 1.637655 2.035259 0.080336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092400 0.000000 3 H 1.094421 1.759532 0.000000 4 H 1.092586 1.781421 1.766241 0.000000 5 C 1.532159 2.149115 2.184554 2.194074 0.000000 6 H 2.178019 2.989854 2.356993 2.796297 1.097952 7 H 2.181429 2.758385 3.028915 2.380102 1.091013 8 O 2.462857 2.474315 3.057948 3.321818 1.433321 9 H 2.655551 2.587694 2.927106 3.680194 1.952041 6 7 8 9 6 H 0.000000 7 H 1.776205 0.000000 8 O 2.070700 2.009119 0.000000 9 H 2.284085 2.810502 0.971608 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 1.222650 -0.235800 -0.022831 2 1 0 1.022519 -1.192623 -0.510453 3 1 0 1.611385 -0.457737 0.975862 4 1 0 2.004071 0.292626 -0.574093 5 6 0 -0.082232 0.564012 0.048518 6 1 0 -0.158738 1.098300 1.004647 7 1 0 -0.147653 1.292671 -0.760856 8 8 0 -1.238204 -0.267080 -0.117088 9 1 0 -1.268464 -0.865874 0.647471 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1410749 9.1006138 8.0495403 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 81.2999855892 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) = -154.069657816 A.U. after 7 cycles Convg = 0.8757D-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 = 0.1622544034D-01 E2= -0.5375177343D-01 alpha-beta T2 = 0.1021447933D+00 E2= -0.3353106245D+00 beta-beta T2 = 0.1622544034D-01 E2= -0.5375177343D-01 ANorm= 0.1065174011D+01 E2 = -0.4428141713D+00 EUMP2 = -0.15451247198687D+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=2.38D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.94D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.73D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.84D-07 Max=4.61D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.87D-08 Max=4.65D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=6.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.63D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=3.48D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.68D-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 0.000174195 0.002252163 0.004184157 2 1 -0.000099675 -0.002724529 -0.003658051 3 1 0.000009089 -0.000011936 0.000003204 4 1 -0.000015129 -0.000007099 0.000002812 5 6 -0.000372478 0.004912135 0.000644132 6 1 0.000288768 -0.004429398 -0.001166998 7 1 0.000006999 0.000007457 -0.000004270 8 8 0.000027587 -0.000001745 -0.000001094 9 1 -0.000019356 0.000002953 -0.000003891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912135 RMS 0.001817339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003559815 RMS 0.000979641 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= -2.82D-07 DEPred=-2.32D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.03D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00821 0.01350 0.04948 0.05791 0.06456 Eigenvalues --- 0.12037 0.13911 0.15443 0.16318 0.16850 Eigenvalues --- 0.18293 0.24568 0.32984 0.33935 0.34374 Eigenvalues --- 0.34604 0.35731 0.36396 0.40940 0.53530 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=-1.01313630D-06. DIIS coeffs: 1.36262 -0.36371 0.00109 Iteration 1 RMS(Cart)= 0.00040079 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06434 -0.00001 -0.00005 0.00002 -0.00003 2.06431 R2 2.06816 0.00000 0.00007 -0.00004 0.00003 2.06818 R3 2.06469 0.00001 0.00000 0.00005 0.00005 2.06473 R4 2.89536 0.00002 -0.00001 -0.00002 -0.00003 2.89533 R5 2.07483 0.00000 -0.00004 0.00004 0.00001 2.07483 R6 2.06172 0.00000 0.00001 0.00000 0.00001 2.06172 R7 2.70858 0.00000 0.00014 -0.00006 0.00008 2.70867 R8 1.83607 0.00000 0.00002 -0.00001 0.00001 1.83609 A1 1.87003 0.00129 0.00000 0.00007 0.00007 1.87009 A2 1.90650 -0.00125 -0.00006 -0.00006 -0.00012 1.90638 A3 1.89863 0.00001 0.00019 0.00002 0.00021 1.89884 A4 1.88016 0.00000 -0.00018 0.00001 -0.00017 1.87999 A5 1.94537 0.00061 -0.00006 -0.00008 -0.00015 1.94522 A6 1.96074 -0.00061 0.00012 0.00003 0.00015 1.96089 A7 1.93256 -0.00028 0.00010 0.00001 0.00011 1.93266 A8 1.94460 -0.00058 0.00022 -0.00005 0.00017 1.94478 A9 1.95930 0.00058 -0.00012 0.00005 -0.00007 1.95923 A10 1.89320 -0.00107 -0.00007 -0.00001 -0.00008 1.89313 A11 1.90348 0.00129 -0.00003 -0.00002 -0.00005 1.90343 A12 1.82677 0.00007 -0.00011 0.00001 -0.00011 1.82666 A13 1.86664 -0.00001 -0.00011 0.00005 -0.00006 1.86658 D1 2.46107 0.00356 0.00000 0.00000 0.00000 2.46107 D2 -1.71341 0.00162 0.00013 -0.00003 0.00010 -1.71332 D3 0.32909 0.00170 0.00005 -0.00002 0.00003 0.32913 D4 0.40294 0.00161 -0.00007 -0.00005 -0.00012 0.40282 D5 2.51164 -0.00033 0.00005 -0.00008 -0.00003 2.51161 D6 -1.72903 -0.00025 -0.00002 -0.00007 -0.00009 -1.72913 D7 -1.70917 0.00160 0.00013 -0.00003 0.00010 -1.70907 D8 0.39953 -0.00034 0.00025 -0.00006 0.00019 0.39972 D9 2.44204 -0.00026 0.00018 -0.00005 0.00013 2.44217 D10 1.14087 0.00042 -0.00054 -0.00099 -0.00152 1.13935 D11 -1.00754 -0.00053 -0.00056 -0.00102 -0.00158 -1.00912 D12 -3.03054 0.00008 -0.00041 -0.00101 -0.00142 -3.03196 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.407239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5322 -DE/DX = 0.0 ! ! R5 R(5,6) 1.098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.091 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4333 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1446 -DE/DX = 0.0013 ! ! A2 A(2,1,4) 109.2342 -DE/DX = -0.0012 ! ! A3 A(2,1,5) 108.7833 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7255 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.4613 -DE/DX = 0.0006 ! ! A6 A(4,1,5) 112.3421 -DE/DX = -0.0006 ! ! A7 A(1,5,6) 110.7274 -DE/DX = -0.0003 ! ! A8 A(1,5,7) 111.4176 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 112.2594 -DE/DX = 0.0006 ! ! A10 A(6,5,7) 108.4725 -DE/DX = -0.0011 ! ! A11 A(6,5,8) 109.0613 -DE/DX = 0.0013 ! ! A12 A(7,5,8) 104.6659 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9506 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 141.0088 -DE/DX = 0.0036 ! ! D2 D(2,1,5,7) -98.1714 -DE/DX = 0.0016 ! ! D3 D(2,1,5,8) 18.8557 -DE/DX = 0.0017 ! ! D4 D(3,1,5,6) 23.0868 -DE/DX = 0.0016 ! ! D5 D(3,1,5,7) 143.9066 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) -99.0663 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -97.9282 -DE/DX = 0.0016 ! ! D8 D(4,1,5,7) 22.8917 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) 139.9187 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 65.367 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -57.728 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -173.6373 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01671678 RMS(Int)= 0.02354849 Iteration 2 RMS(Cart)= 0.00034887 RMS(Int)= 0.02354554 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.02354554 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02354554 Iteration 1 RMS(Cart)= 0.01004522 RMS(Int)= 0.01416316 Iteration 2 RMS(Cart)= 0.00604264 RMS(Int)= 0.01577222 Iteration 3 RMS(Cart)= 0.00363923 RMS(Int)= 0.01800221 Iteration 4 RMS(Cart)= 0.00219332 RMS(Int)= 0.01965375 Iteration 5 RMS(Cart)= 0.00132246 RMS(Int)= 0.02073330 Iteration 6 RMS(Cart)= 0.00079759 RMS(Int)= 0.02140991 Iteration 7 RMS(Cart)= 0.00048111 RMS(Int)= 0.02182638 Iteration 8 RMS(Cart)= 0.00029023 RMS(Int)= 0.02208048 Iteration 9 RMS(Cart)= 0.00017510 RMS(Int)= 0.02223477 Iteration 10 RMS(Cart)= 0.00010564 RMS(Int)= 0.02232822 Iteration 11 RMS(Cart)= 0.00006373 RMS(Int)= 0.02238472 Iteration 12 RMS(Cart)= 0.00003845 RMS(Int)= 0.02241886 Iteration 13 RMS(Cart)= 0.00002320 RMS(Int)= 0.02243947 Iteration 14 RMS(Cart)= 0.00001400 RMS(Int)= 0.02245192 Iteration 15 RMS(Cart)= 0.00000845 RMS(Int)= 0.02245943 Iteration 16 RMS(Cart)= 0.00000510 RMS(Int)= 0.02246396 Iteration 17 RMS(Cart)= 0.00000307 RMS(Int)= 0.02246669 Iteration 18 RMS(Cart)= 0.00000185 RMS(Int)= 0.02246834 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.02246934 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.02246994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041176 -0.007667 -0.026034 2 1 0 -0.528807 0.726323 -0.672226 3 1 0 -0.387038 0.098035 1.006954 4 1 0 -0.371625 -0.984035 -0.388600 5 6 0 1.477228 0.135611 -0.172411 6 1 0 1.973119 -0.166789 0.759683 7 1 0 1.841604 -0.557807 -0.931889 8 8 0 1.895866 1.429803 -0.624509 9 1 0 1.678830 2.060525 0.082031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092744 0.000000 3 H 1.094467 1.798468 0.000000 4 H 1.092678 1.740826 1.765980 0.000000 5 C 1.532157 2.150100 2.206309 2.172234 0.000000 6 H 2.167961 3.017888 2.387806 2.735739 1.098250 7 H 2.160576 2.708369 3.025902 2.318451 1.091057 8 O 2.485282 2.525114 3.105950 3.320208 1.433382 9 H 2.692122 2.687501 2.995774 3.700704 1.952096 6 7 8 9 6 H 0.000000 7 H 1.741151 0.000000 8 O 2.114489 2.011969 0.000000 9 H 2.346646 2.812506 0.971655 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 1.228980 -0.242683 -0.010131 2 1 0 1.058412 -1.170299 -0.561969 3 1 0 1.647830 -0.453826 0.978727 4 1 0 1.983637 0.304180 -0.580550 5 6 0 -0.082090 0.548213 0.045404 6 1 0 -0.111130 1.160849 0.956440 7 1 0 -0.119686 1.258477 -0.781951 8 8 0 -1.254161 -0.261864 -0.111468 9 1 0 -1.307110 -0.837650 0.669416 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7274082 8.9372898 7.9557578 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 81.1042294491 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) = -154.069362304 A.U. after 11 cycles Convg = 0.1827D-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 = 0.1625958814D-01 E2= -0.5379766375D-01 alpha-beta T2 = 0.1023072502D+00 E2= -0.3355134115D+00 beta-beta T2 = 0.1625958814D-01 E2= -0.5379766375D-01 ANorm= 0.1065282322D+01 E2 = -0.4431087390D+00 EUMP2 = -0.15451247104304D+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=2.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.44D-04 Max=3.18D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-06 Max=3.13D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.99D-07 Max=4.64D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-07 Max=1.80D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.72D-08 Max=4.54D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.56D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.50D-09 Max=1.57D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-10 Max=2.52D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.82D-11 Max=2.26D-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 -0.000118075 -0.000965517 -0.004942674 2 1 -0.000290845 0.002065096 0.002397473 3 1 0.000034549 0.003788989 -0.001888441 4 1 0.000552370 -0.002702186 0.003066423 5 6 -0.000735664 -0.005105523 -0.002253531 6 1 0.001900770 0.004175641 0.001167513 7 1 0.000122353 0.002126191 -0.003190669 8 8 -0.001336059 -0.003831486 0.005521470 9 1 -0.000129400 0.000448796 0.000122437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005521470 RMS 0.002627533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005262343 RMS 0.001955342 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 --- 0.00823 0.01344 0.04964 0.05939 0.06407 Eigenvalues --- 0.11942 0.13939 0.15454 0.16259 0.17023 Eigenvalues --- 0.18300 0.24407 0.32992 0.33950 0.34375 Eigenvalues --- 0.34612 0.35736 0.36412 0.40949 0.53537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.87507393D-03 EMin= 8.22897434D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06964922 RMS(Int)= 0.00350157 Iteration 2 RMS(Cart)= 0.00339535 RMS(Int)= 0.00061055 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00061054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061054 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00003447 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00003838 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00004380 Iteration 4 RMS(Cart)= 0.00000539 RMS(Int)= 0.00004779 Iteration 5 RMS(Cart)= 0.00000324 RMS(Int)= 0.00005039 Iteration 6 RMS(Cart)= 0.00000194 RMS(Int)= 0.00005201 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00005300 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06499 0.00010 0.00000 -0.00123 -0.00123 2.06376 R2 2.06824 -0.00143 0.00000 0.00007 0.00007 2.06832 R3 2.06486 0.00123 0.00000 0.00161 0.00161 2.06647 R4 2.89536 -0.00051 0.00000 -0.00638 -0.00638 2.88898 R5 2.07539 0.00070 0.00000 0.00032 0.00032 2.07571 R6 2.06180 0.00091 0.00000 0.00051 0.00051 2.06231 R7 2.70870 -0.00526 0.00000 -0.00148 -0.00148 2.70722 R8 1.83616 0.00041 0.00000 0.00014 0.00014 1.83630 A1 1.93076 -0.00202 0.00000 -0.05181 -0.05292 1.87784 A2 1.84318 0.00212 0.00000 0.06211 0.06105 1.90422 A3 1.89962 0.00050 0.00000 0.00068 -0.00046 1.89916 A4 1.87959 0.00032 0.00000 0.00080 0.00107 1.88065 A5 1.97611 -0.00093 0.00000 -0.03061 -0.03101 1.94510 A6 1.93004 0.00020 0.00000 0.02534 0.02494 1.95498 A7 1.91840 0.00286 0.00000 0.01495 0.01321 1.93161 A8 1.91563 0.00134 0.00000 0.02592 0.02541 1.94104 A9 1.98669 -0.00218 0.00000 -0.02651 -0.02689 1.95980 A10 1.83899 0.00115 0.00000 0.05016 0.04919 1.88818 A11 1.96538 -0.00336 0.00000 -0.05597 -0.05637 1.90901 A12 1.83044 0.00044 0.00000 -0.00050 -0.00004 1.83041 A13 1.86659 0.00040 0.00000 0.00008 0.00008 1.86667 D1 2.63560 -0.00350 0.00000 0.00000 0.00000 2.63560 D2 -1.63273 0.00028 0.00000 0.08389 0.08447 -1.54826 D3 0.41253 0.00037 0.00000 0.08419 0.08429 0.49682 D4 0.48076 -0.00063 0.00000 0.08753 0.08693 0.56769 D5 2.49562 0.00315 0.00000 0.17142 0.17140 2.66702 D6 -1.74231 0.00324 0.00000 0.17172 0.17122 -1.57109 D7 -1.63033 -0.00054 0.00000 0.08939 0.08951 -1.54082 D8 0.38453 0.00324 0.00000 0.17328 0.17398 0.55851 D9 2.42978 0.00334 0.00000 0.17358 0.17380 2.60358 D10 1.16191 -0.00056 0.00000 -0.04098 -0.04010 1.12181 D11 -1.03660 0.00017 0.00000 0.00805 0.00691 -1.02970 D12 -3.02725 0.00016 0.00000 -0.02434 -0.02408 -3.05133 Item Value Threshold Converged? Maximum Force 0.005262 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.213308 0.001800 NO RMS Displacement 0.070023 0.001200 NO Predicted change in Energy=-1.675277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036046 -0.016151 -0.050310 2 1 0 -0.514988 0.704562 -0.716537 3 1 0 -0.359733 0.210913 0.970283 4 1 0 -0.389828 -1.021155 -0.296507 5 6 0 1.480533 0.109304 -0.196676 6 1 0 1.984786 -0.170171 0.738284 7 1 0 1.855299 -0.537058 -0.992139 8 8 0 1.882239 1.430868 -0.576734 9 1 0 1.635738 2.022889 0.153335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092095 0.000000 3 H 1.094506 1.764413 0.000000 4 H 1.093530 1.780503 1.767387 0.000000 5 C 1.528782 2.146321 2.181444 2.187728 0.000000 6 H 2.174710 3.021677 2.386592 2.726492 1.098420 7 H 2.176137 2.689951 3.052365 2.399761 1.091327 8 O 2.459838 2.508737 2.984626 3.354584 1.432600 9 H 2.644620 2.668386 2.816481 3.683949 1.951513 6 7 8 9 6 H 0.000000 7 H 1.773622 0.000000 8 O 2.074395 2.011471 0.000000 9 H 2.296413 2.813120 0.971727 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 1.219523 -0.237768 -0.022008 2 1 0 1.059912 -1.113705 -0.654408 3 1 0 1.523595 -0.594739 0.966958 4 1 0 2.043500 0.353540 -0.430941 5 6 0 -0.080788 0.563124 0.048260 6 1 0 -0.151569 1.104811 1.001198 7 1 0 -0.140492 1.291116 -0.762577 8 8 0 -1.238408 -0.264898 -0.114954 9 1 0 -1.260094 -0.873973 0.641890 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1527665 9.1276317 8.0683366 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 81.3566351085 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) = -154.071182052 A.U. after 11 cycles Convg = 0.2681D-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 = 0.1624727692D-01 E2= -0.5379526265D-01 alpha-beta T2 = 0.1021377382D+00 E2= -0.3353254278D+00 beta-beta T2 = 0.1624727692D-01 E2= -0.5379526265D-01 ANorm= 0.1065191200D+01 E2 = -0.4429159531D+00 EUMP2 = -0.15451409800493D+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=2.56D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.95D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.17D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.59D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-06 Max=3.43D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.81D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.05D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.78D-08 Max=4.72D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=6.28D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.57D-09 Max=1.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.91D-10 Max=3.41D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.67D-11 Max=3.59D-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 0.000485836 0.001647784 0.002373815 2 1 -0.000186569 -0.002386243 -0.002850583 3 1 0.000073246 0.000621593 -0.000115163 4 1 0.000238847 0.000047567 0.000587071 5 6 -0.000180375 0.003592564 0.001254248 6 1 0.000081345 -0.003783415 -0.001212078 7 1 -0.000167993 0.000421290 -0.000400652 8 8 -0.000363319 -0.000192974 0.000352443 9 1 0.000018981 0.000031835 0.000010899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783415 RMS 0.001417004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002887146 RMS 0.000830372 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= -1.63D-03 DEPred=-1.68D-03 R= 9.71D-01 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.2061D+00 1.2242D+00 Trust test= 9.71D-01 RLast= 4.08D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00828 0.01395 0.04972 0.05818 0.06469 Eigenvalues --- 0.12043 0.13902 0.15448 0.16312 0.16851 Eigenvalues --- 0.18293 0.24480 0.32927 0.33968 0.34367 Eigenvalues --- 0.34622 0.35752 0.36401 0.40809 0.53525 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.00615406D-06 EMin= 8.27640127D-03 Quartic linear search produced a step of 0.14865. Iteration 1 RMS(Cart)= 0.01107941 RMS(Int)= 0.00014005 Iteration 2 RMS(Cart)= 0.00008993 RMS(Int)= 0.00010478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010478 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000698 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06376 0.00025 -0.00018 0.00085 0.00067 2.06443 R2 2.06832 0.00000 0.00001 0.00061 0.00062 2.06893 R3 2.06647 -0.00025 0.00024 -0.00141 -0.00117 2.06530 R4 2.88898 -0.00060 -0.00095 -0.00137 -0.00232 2.88666 R5 2.07571 -0.00003 0.00005 -0.00044 -0.00039 2.07532 R6 2.06231 -0.00002 0.00008 -0.00043 -0.00035 2.06196 R7 2.70722 -0.00034 -0.00022 0.00083 0.00061 2.70784 R8 1.83630 0.00002 0.00002 -0.00002 0.00000 1.83630 A1 1.87784 0.00093 -0.00787 -0.00152 -0.00959 1.86825 A2 1.90422 -0.00083 0.00907 0.00207 0.01095 1.91517 A3 1.89916 0.00009 -0.00007 0.00050 0.00022 1.89937 A4 1.88065 0.00015 0.00016 0.00057 0.00077 1.88143 A5 1.94510 0.00023 -0.00461 -0.00241 -0.00709 1.93801 A6 1.95498 -0.00054 0.00371 0.00079 0.00442 1.95940 A7 1.93161 -0.00018 0.00196 -0.00144 0.00023 1.93184 A8 1.94104 -0.00044 0.00378 -0.00137 0.00233 1.94337 A9 1.95980 -0.00002 -0.00400 -0.00132 -0.00538 1.95442 A10 1.88818 -0.00076 0.00731 0.00166 0.00881 1.89700 A11 1.90901 0.00123 -0.00838 0.00356 -0.00490 1.90411 A12 1.83041 0.00019 -0.00001 -0.00085 -0.00079 1.82962 A13 1.86667 0.00005 0.00001 0.00009 0.00010 1.86678 D1 2.63560 0.00289 0.00000 0.00000 0.00000 2.63560 D2 -1.54826 0.00151 0.01256 0.00022 0.01286 -1.53539 D3 0.49682 0.00144 0.01253 -0.00261 0.00993 0.50674 D4 0.56769 0.00155 0.01292 0.00301 0.01583 0.58352 D5 2.66702 0.00017 0.02548 0.00323 0.02869 2.69572 D6 -1.57109 0.00011 0.02545 0.00040 0.02576 -1.54534 D7 -1.54082 0.00157 0.01331 0.00343 0.01676 -1.52405 D8 0.55851 0.00019 0.02586 0.00364 0.02963 0.58814 D9 2.60358 0.00012 0.02583 0.00081 0.02669 2.63028 D10 1.12181 0.00037 -0.00596 0.00312 -0.00271 1.11911 D11 -1.02970 -0.00027 0.00103 0.00331 0.00415 -1.02554 D12 -3.05133 -0.00006 -0.00358 0.00018 -0.00335 -3.05468 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.033392 0.001800 NO RMS Displacement 0.011092 0.001200 NO Predicted change in Energy=-3.310832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034430 -0.018187 -0.054621 2 1 0 -0.512305 0.701643 -0.723147 3 1 0 -0.353190 0.228584 0.963295 4 1 0 -0.391532 -1.025897 -0.281449 5 6 0 1.481207 0.105110 -0.199749 6 1 0 1.984406 -0.172614 0.736058 7 1 0 1.856669 -0.532926 -1.001326 8 8 0 1.878411 1.431170 -0.569975 9 1 0 1.628763 2.017117 0.163915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092450 0.000000 3 H 1.094832 1.758746 0.000000 4 H 1.092910 1.787198 1.767648 0.000000 5 C 1.527553 2.145667 2.175530 2.189292 0.000000 6 H 2.173642 3.021121 2.382636 2.721855 1.098215 7 H 2.176571 2.685812 3.053377 2.411567 1.091140 8 O 2.454625 2.504235 2.962630 3.357539 1.432925 9 H 2.637505 2.664868 2.786754 3.679657 1.951870 6 7 8 9 6 H 0.000000 7 H 1.778945 0.000000 8 O 2.071010 2.011022 0.000000 9 H 2.291016 2.812907 0.971727 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 1.217231 -0.237356 -0.023893 2 1 0 1.057868 -1.107232 -0.665271 3 1 0 1.501428 -0.614681 0.963789 4 1 0 2.051038 0.356051 -0.407410 5 6 0 -0.079959 0.566069 0.048379 6 1 0 -0.153352 1.099056 1.005778 7 1 0 -0.142289 1.293551 -0.762468 8 8 0 -1.235538 -0.265296 -0.115158 9 1 0 -1.254018 -0.876656 0.639925 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0431722 9.1672304 8.0921904 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 81.4102541962 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) = -154.071204965 A.U. after 9 cycles Convg = 0.9461D-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 = 0.1624817573D-01 E2= -0.5380233762D-01 alpha-beta T2 = 0.1021210063D+00 E2= -0.3353213030D+00 beta-beta T2 = 0.1624817573D-01 E2= -0.5380233762D-01 ANorm= 0.1065184190D+01 E2 = -0.4429259782D+00 EUMP2 = -0.15451413094284D+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=2.60D-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=3.17D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.45D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.79D-07 Max=4.23D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=2.02D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.81D-08 Max=4.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=6.43D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.96D-10 Max=3.47D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.88D-11 Max=3.79D-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 0.000235006 0.003028841 0.003872348 2 1 -0.000100748 -0.003418257 -0.003548696 3 1 -0.000036969 0.000001487 0.000067844 4 1 -0.000040733 0.000012869 0.000029808 5 6 -0.000356926 0.005023718 0.001175956 6 1 0.000230041 -0.004727105 -0.001563231 7 1 0.000071734 0.000010704 0.000009281 8 8 -0.000020396 0.000079371 -0.000064517 9 1 0.000018989 -0.000011629 0.000021207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023718 RMS 0.001925733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003845159 RMS 0.001058935 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= -3.29D-05 DEPred=-3.31D-05 R= 9.95D-01 SS= 1.41D+00 RLast= 6.58D-02 DXNew= 2.2061D+00 1.9754D-01 Trust test= 9.95D-01 RLast= 6.58D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00830 0.01392 0.04972 0.05805 0.06494 Eigenvalues --- 0.12053 0.13929 0.15472 0.16303 0.16815 Eigenvalues --- 0.18309 0.24384 0.33039 0.33983 0.34370 Eigenvalues --- 0.34644 0.35740 0.36369 0.40872 0.53525 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=-1.26664247D-06. DIIS coeffs: 1.00998 -0.00998 Iteration 1 RMS(Cart)= 0.00038007 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06443 -0.00004 0.00001 -0.00011 -0.00011 2.06433 R2 2.06893 0.00007 0.00001 0.00020 0.00021 2.06914 R3 2.06530 0.00000 -0.00001 0.00001 -0.00001 2.06530 R4 2.88666 0.00001 -0.00002 0.00000 -0.00002 2.88664 R5 2.07532 -0.00003 0.00000 -0.00010 -0.00010 2.07522 R6 2.06196 0.00001 0.00000 0.00002 0.00002 2.06198 R7 2.70784 0.00007 0.00001 0.00026 0.00026 2.70810 R8 1.83630 0.00000 0.00000 0.00001 0.00001 1.83631 A1 1.86825 0.00137 -0.00010 -0.00011 -0.00021 1.86804 A2 1.91517 -0.00137 0.00011 -0.00012 -0.00001 1.91517 A3 1.89937 0.00005 0.00000 0.00047 0.00047 1.89984 A4 1.88143 -0.00003 0.00001 -0.00044 -0.00043 1.88099 A5 1.93801 0.00068 -0.00007 -0.00009 -0.00016 1.93785 A6 1.95940 -0.00063 0.00004 0.00027 0.00031 1.95971 A7 1.93184 -0.00031 0.00000 0.00006 0.00007 1.93191 A8 1.94337 -0.00057 0.00002 0.00047 0.00049 1.94386 A9 1.95442 0.00057 -0.00005 -0.00017 -0.00022 1.95419 A10 1.89700 -0.00119 0.00009 -0.00025 -0.00016 1.89684 A11 1.90411 0.00143 -0.00005 0.00006 0.00001 1.90412 A12 1.82962 0.00006 -0.00001 -0.00020 -0.00020 1.82941 A13 1.86678 -0.00002 0.00000 -0.00017 -0.00017 1.86661 D1 2.63560 0.00385 0.00000 0.00000 0.00000 2.63560 D2 -1.53539 0.00175 0.00013 0.00005 0.00018 -1.53521 D3 0.50674 0.00183 0.00010 0.00000 0.00010 0.50684 D4 0.58352 0.00175 0.00016 -0.00010 0.00006 0.58358 D5 2.69572 -0.00035 0.00029 -0.00005 0.00024 2.69596 D6 -1.54534 -0.00027 0.00026 -0.00010 0.00016 -1.54517 D7 -1.52405 0.00174 0.00017 0.00035 0.00052 -1.52353 D8 0.58814 -0.00036 0.00030 0.00040 0.00070 0.58884 D9 2.63028 -0.00028 0.00027 0.00035 0.00062 2.63089 D10 1.11911 0.00046 -0.00003 0.00099 0.00097 1.12008 D11 -1.02554 -0.00054 0.00004 0.00099 0.00103 -1.02452 D12 -3.05468 0.00013 -0.00003 0.00135 0.00131 -3.05337 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.688778D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5276 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4329 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0426 -DE/DX = 0.0014 ! ! A2 A(2,1,4) 109.7313 -DE/DX = -0.0014 ! ! A3 A(2,1,5) 108.8262 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7977 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.04 -DE/DX = 0.0007 ! ! A6 A(4,1,5) 112.2656 -DE/DX = -0.0006 ! ! A7 A(1,5,6) 110.6865 -DE/DX = -0.0003 ! ! A8 A(1,5,7) 111.3469 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 111.9797 -DE/DX = 0.0006 ! ! A10 A(6,5,7) 108.6898 -DE/DX = -0.0012 ! ! A11 A(6,5,8) 109.0975 -DE/DX = 0.0014 ! ! A12 A(7,5,8) 104.8295 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9584 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 151.0086 -DE/DX = 0.0038 ! ! D2 D(2,1,5,7) -87.9715 -DE/DX = 0.0017 ! ! D3 D(2,1,5,8) 29.0341 -DE/DX = 0.0018 ! ! D4 D(3,1,5,6) 33.4333 -DE/DX = 0.0017 ! ! D5 D(3,1,5,7) 154.4531 -DE/DX = -0.0004 ! ! D6 D(3,1,5,8) -88.5412 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -87.3218 -DE/DX = 0.0017 ! ! D8 D(4,1,5,7) 33.698 -DE/DX = -0.0004 ! ! D9 D(4,1,5,8) 150.7037 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 64.1202 -DE/DX = 0.0005 ! ! D11 D(6,5,8,9) -58.7593 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -175.0204 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01705584 RMS(Int)= 0.02355191 Iteration 2 RMS(Cart)= 0.00034613 RMS(Int)= 0.02354896 Iteration 3 RMS(Cart)= 0.00001292 RMS(Int)= 0.02354896 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02354896 Iteration 1 RMS(Cart)= 0.01024155 RMS(Int)= 0.01416945 Iteration 2 RMS(Cart)= 0.00615887 RMS(Int)= 0.01577905 Iteration 3 RMS(Cart)= 0.00370915 RMS(Int)= 0.01801057 Iteration 4 RMS(Cart)= 0.00223579 RMS(Int)= 0.01966393 Iteration 5 RMS(Cart)= 0.00134840 RMS(Int)= 0.02074511 Iteration 6 RMS(Cart)= 0.00081348 RMS(Int)= 0.02142301 Iteration 7 RMS(Cart)= 0.00049086 RMS(Int)= 0.02184045 Iteration 8 RMS(Cart)= 0.00029622 RMS(Int)= 0.02209524 Iteration 9 RMS(Cart)= 0.00017878 RMS(Int)= 0.02225002 Iteration 10 RMS(Cart)= 0.00010790 RMS(Int)= 0.02234379 Iteration 11 RMS(Cart)= 0.00006512 RMS(Int)= 0.02240052 Iteration 12 RMS(Cart)= 0.00003931 RMS(Int)= 0.02243480 Iteration 13 RMS(Cart)= 0.00002372 RMS(Int)= 0.02245551 Iteration 14 RMS(Cart)= 0.00001432 RMS(Int)= 0.02246802 Iteration 15 RMS(Cart)= 0.00000864 RMS(Int)= 0.02247557 Iteration 16 RMS(Cart)= 0.00000522 RMS(Int)= 0.02248013 Iteration 17 RMS(Cart)= 0.00000315 RMS(Int)= 0.02248288 Iteration 18 RMS(Cart)= 0.00000190 RMS(Int)= 0.02248454 Iteration 19 RMS(Cart)= 0.00000115 RMS(Int)= 0.02248555 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.02248615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037997 -0.003471 -0.035346 2 1 0 -0.529080 0.645558 -0.764534 3 1 0 -0.383082 0.227129 0.977930 4 1 0 -0.356378 -1.021861 -0.272242 5 6 0 1.475350 0.134138 -0.191101 6 1 0 1.978330 -0.224336 0.717261 7 1 0 1.823214 -0.516673 -0.994926 8 8 0 1.894266 1.450852 -0.571245 9 1 0 1.673376 2.042666 0.167203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092757 0.000000 3 H 1.094984 1.797938 0.000000 4 H 1.092979 1.747130 1.767377 0.000000 5 C 1.527552 2.146653 2.197510 2.167521 0.000000 6 H 2.163510 3.039661 2.418272 2.658199 1.098459 7 H 2.155987 2.633847 3.051745 2.351193 1.091192 8 O 2.477072 2.560950 3.013927 3.356949 1.433086 9 H 2.675164 2.769631 2.860502 3.701937 1.951941 6 7 8 9 6 H 0.000000 7 H 1.743876 0.000000 8 O 2.115081 2.013879 0.000000 9 H 2.352628 2.814820 0.971773 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 1.223120 -0.245295 -0.013200 2 1 0 1.099999 -1.072713 -0.716293 3 1 0 1.539549 -0.617735 0.966672 4 1 0 2.031072 0.373850 -0.411293 5 6 0 -0.079919 0.549534 0.048055 6 1 0 -0.105226 1.155044 0.964204 7 1 0 -0.114411 1.263687 -0.776260 8 8 0 -1.251950 -0.259505 -0.111733 9 1 0 -1.294591 -0.851527 0.657706 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6250531 8.9957787 7.9967445 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 81.2047819003 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) = -154.071073426 A.U. after 10 cycles Convg = 0.9849D-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 = 0.1628053972D-01 E2= -0.5384324128D-01 alpha-beta T2 = 0.1022741431D+00 E2= -0.3355060007D+00 beta-beta T2 = 0.1628053972D-01 E2= -0.5384324128D-01 ANorm= 0.1065286451D+01 E2 = -0.4431924833D+00 EUMP2 = -0.15451426590907D+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=2.61D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.50D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.43D-04 Max=3.23D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=9.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.07D-06 Max=3.28D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.89D-07 Max=4.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-07 Max=1.90D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.62D-08 Max=4.54D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=6.20D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-09 Max=1.58D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.60D-10 Max=2.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.86D-11 Max=2.54D-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 0.000093846 -0.001119165 -0.004048633 2 1 -0.000389084 0.002032029 0.002060387 3 1 -0.000103297 0.003344460 -0.002312513 4 1 0.000687994 -0.002282597 0.003219149 5 6 -0.001037119 -0.004251767 -0.002484072 6 1 0.001925997 0.003831222 0.001295275 7 1 0.000036311 0.002155452 -0.003009669 8 8 -0.001137834 -0.004093327 0.005152889 9 1 -0.000076816 0.000383694 0.000127187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152889 RMS 0.002454285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005164069 RMS 0.001864737 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 --- 0.00831 0.01393 0.04992 0.05952 0.06444 Eigenvalues --- 0.11956 0.13959 0.15482 0.16247 0.16981 Eigenvalues --- 0.18318 0.24217 0.33046 0.33997 0.34371 Eigenvalues --- 0.34654 0.35745 0.36386 0.40880 0.53531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54429977D-03 EMin= 8.30657440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06524653 RMS(Int)= 0.00308963 Iteration 2 RMS(Cart)= 0.00296458 RMS(Int)= 0.00052418 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00052417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052417 Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00003633 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00004617 Iteration 4 RMS(Cart)= 0.00000577 RMS(Int)= 0.00005038 Iteration 5 RMS(Cart)= 0.00000347 RMS(Int)= 0.00005312 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00005483 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00005588 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06501 0.00001 0.00000 -0.00138 -0.00138 2.06363 R2 2.06922 -0.00140 0.00000 0.00086 0.00086 2.07008 R3 2.06543 0.00123 0.00000 0.00107 0.00107 2.06650 R4 2.88666 -0.00057 0.00000 -0.00675 -0.00675 2.87991 R5 2.07579 0.00070 0.00000 -0.00005 -0.00005 2.07574 R6 2.06205 0.00094 0.00000 0.00089 0.00089 2.06294 R7 2.70814 -0.00516 0.00000 -0.00219 -0.00219 2.70595 R8 1.83638 0.00035 0.00000 0.00013 0.00013 1.83651 A1 1.92921 -0.00206 0.00000 -0.05037 -0.05123 1.87798 A2 1.85237 0.00201 0.00000 0.05817 0.05713 1.90950 A3 1.90041 0.00070 0.00000 0.00406 0.00307 1.90348 A4 1.88073 0.00033 0.00000 0.00080 0.00102 1.88174 A5 1.96883 -0.00068 0.00000 -0.02948 -0.02978 1.93904 A6 1.92882 -0.00015 0.00000 0.02211 0.02170 1.95052 A7 1.91763 0.00272 0.00000 0.01396 0.01247 1.93010 A8 1.91475 0.00106 0.00000 0.02419 0.02375 1.93850 A9 1.98168 -0.00171 0.00000 -0.02588 -0.02619 1.95548 A10 1.84269 0.00113 0.00000 0.04569 0.04485 1.88753 A11 1.96638 -0.00337 0.00000 -0.05037 -0.05068 1.91570 A12 1.83319 0.00037 0.00000 -0.00044 -0.00004 1.83316 A13 1.86662 0.00037 0.00000 -0.00045 -0.00045 1.86618 D1 2.81013 -0.00318 0.00000 0.00000 0.00000 2.81013 D2 -1.45467 0.00035 0.00000 0.07697 0.07745 -1.37723 D3 0.59030 0.00046 0.00000 0.07650 0.07656 0.66686 D4 0.66172 -0.00058 0.00000 0.08173 0.08126 0.74298 D5 2.68010 0.00294 0.00000 0.15870 0.15871 2.83881 D6 -1.55811 0.00306 0.00000 0.15823 0.15782 -1.40029 D7 -1.44493 -0.00043 0.00000 0.08516 0.08531 -1.35962 D8 0.57345 0.00310 0.00000 0.16213 0.16276 0.73621 D9 2.61842 0.00321 0.00000 0.16166 0.16188 2.78029 D10 1.14245 -0.00042 0.00000 -0.02289 -0.02214 1.12031 D11 -1.05169 0.00010 0.00000 0.02157 0.02059 -1.03110 D12 -3.04879 0.00017 0.00000 -0.00800 -0.00777 -3.05656 Item Value Threshold Converged? Maximum Force 0.005164 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.192267 0.001800 NO RMS Displacement 0.065579 0.001200 NO Predicted change in Energy=-1.454698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033217 -0.012971 -0.057141 2 1 0 -0.522564 0.619483 -0.800825 3 1 0 -0.355918 0.328872 0.932299 4 1 0 -0.370031 -1.046014 -0.180510 5 6 0 1.477495 0.111261 -0.214725 6 1 0 1.989861 -0.225016 0.696841 7 1 0 1.836095 -0.494166 -1.049345 8 8 0 1.876734 1.450106 -0.528614 9 1 0 1.639543 2.002445 0.235020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092028 0.000000 3 H 1.095438 1.765204 0.000000 4 H 1.093546 1.783799 1.768857 0.000000 5 C 1.523981 2.145236 2.173574 2.180323 0.000000 6 H 2.169400 3.044415 2.421758 2.648183 1.098433 7 H 2.170333 2.620162 3.067446 2.434420 1.091663 8 O 2.451692 2.553559 2.894160 3.376351 1.431929 9 H 2.635410 2.767719 2.696091 3.674800 1.950668 6 7 8 9 6 H 0.000000 7 H 1.773486 0.000000 8 O 2.078598 2.013208 0.000000 9 H 2.301648 2.814479 0.971841 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 1.214184 -0.239871 -0.022473 2 1 0 1.110948 -1.015530 -0.784195 3 1 0 1.421328 -0.737576 0.931133 4 1 0 2.072700 0.393407 -0.262788 5 6 0 -0.078651 0.563975 0.047703 6 1 0 -0.142732 1.110147 0.998569 7 1 0 -0.134055 1.289872 -0.765766 8 8 0 -1.235681 -0.264016 -0.113954 9 1 0 -1.255941 -0.872813 0.643298 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0741025 9.1863037 8.1098021 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 81.4612731881 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) = -154.072674180 A.U. after 11 cycles Convg = 0.2687D-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 = 0.1626540748D-01 E2= -0.5383827514D-01 alpha-beta T2 = 0.1021007067D+00 E2= -0.3353187008D+00 beta-beta T2 = 0.1626540748D-01 E2= -0.5383827514D-01 ANorm= 0.1065190838D+01 E2 = -0.4429952510D+00 EUMP2 = -0.15451566943152D+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=2.79D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.78D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.67D-07 Max=4.92D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-08 Max=4.83D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=6.15D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.80D-10 Max=3.51D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.62D-11 Max=3.68D-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 0.000181627 0.001933476 0.002220375 2 1 -0.000161543 -0.002389627 -0.002280362 3 1 0.000218246 0.000310832 -0.000394967 4 1 0.000000134 -0.000049958 0.000377293 5 6 -0.000189485 0.003213036 0.001124385 6 1 0.000220166 -0.003129616 -0.001095990 7 1 -0.000151015 0.000416599 -0.000291731 8 8 -0.000100338 -0.000359643 0.000426586 9 1 -0.000017791 0.000054901 -0.000085589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213036 RMS 0.001267315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002488217 RMS 0.000707616 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= -1.40D-03 DEPred=-1.45D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.2061D+00 1.1337D+00 Trust test= 9.65D-01 RLast= 3.78D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01471 0.05004 0.05834 0.06500 Eigenvalues --- 0.12036 0.13931 0.15482 0.16294 0.16844 Eigenvalues --- 0.18271 0.24335 0.32996 0.33994 0.34364 Eigenvalues --- 0.34653 0.35722 0.36373 0.40675 0.53521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24199023D-06 EMin= 8.29512695D-03 Quartic linear search produced a step of 0.10955. Iteration 1 RMS(Cart)= 0.00761109 RMS(Int)= 0.00007818 Iteration 2 RMS(Cart)= 0.00004144 RMS(Int)= 0.00006467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006467 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000614 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 0.00024 -0.00015 0.00074 0.00059 2.06422 R2 2.07008 -0.00032 0.00009 -0.00039 -0.00029 2.06979 R3 2.06650 0.00000 0.00012 -0.00041 -0.00029 2.06621 R4 2.87991 -0.00023 -0.00074 -0.00059 -0.00133 2.87858 R5 2.07574 0.00015 -0.00001 0.00018 0.00017 2.07591 R6 2.06294 -0.00006 0.00010 -0.00045 -0.00035 2.06259 R7 2.70595 -0.00039 -0.00024 0.00038 0.00014 2.70610 R8 1.83651 -0.00003 0.00001 -0.00014 -0.00013 1.83638 A1 1.87798 0.00088 -0.00561 -0.00032 -0.00605 1.87194 A2 1.90950 -0.00084 0.00626 0.00022 0.00634 1.91584 A3 1.90348 0.00008 0.00034 0.00048 0.00069 1.90417 A4 1.88174 0.00009 0.00011 0.00012 0.00026 1.88201 A5 1.93904 0.00011 -0.00326 -0.00262 -0.00592 1.93312 A6 1.95052 -0.00029 0.00238 0.00206 0.00438 1.95490 A7 1.93010 -0.00013 0.00137 -0.00086 0.00033 1.93043 A8 1.93850 -0.00044 0.00260 -0.00059 0.00196 1.94046 A9 1.95548 0.00032 -0.00287 0.00004 -0.00287 1.95261 A10 1.88753 -0.00064 0.00491 0.00108 0.00589 1.89342 A11 1.91570 0.00086 -0.00555 0.00175 -0.00384 1.91186 A12 1.83316 0.00002 0.00000 -0.00136 -0.00132 1.83184 A13 1.86618 0.00014 -0.00005 0.00070 0.00065 1.86683 D1 2.81013 0.00249 0.00000 0.00000 0.00000 2.81013 D2 -1.37723 0.00130 0.00848 0.00040 0.00894 -1.36829 D3 0.66686 0.00125 0.00839 -0.00167 0.00673 0.67359 D4 0.74298 0.00128 0.00890 0.00168 0.01052 0.75350 D5 2.83881 0.00010 0.01739 0.00207 0.01946 2.85827 D6 -1.40029 0.00005 0.01729 0.00001 0.01725 -1.38305 D7 -1.35962 0.00130 0.00935 0.00193 0.01130 -1.34832 D8 0.73621 0.00011 0.01783 0.00233 0.02024 0.75645 D9 2.78029 0.00006 0.01773 0.00027 0.01803 2.79832 D10 1.12031 0.00030 -0.00243 -0.00352 -0.00586 1.11445 D11 -1.03110 -0.00037 0.00226 -0.00370 -0.00156 -1.03266 D12 -3.05656 -0.00004 -0.00085 -0.00507 -0.00589 -3.06245 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.020987 0.001800 NO RMS Displacement 0.007614 0.001200 NO Predicted change in Energy=-1.661014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032049 -0.014612 -0.059819 2 1 0 -0.521430 0.617156 -0.804522 3 1 0 -0.350035 0.339978 0.926486 4 1 0 -0.372629 -1.047750 -0.169996 5 6 0 1.478126 0.108387 -0.216734 6 1 0 1.990181 -0.226990 0.695447 7 1 0 1.837537 -0.490531 -1.055450 8 8 0 1.875232 1.449627 -0.523363 9 1 0 1.633066 1.998735 0.240952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092341 0.000000 3 H 1.095284 1.761418 0.000000 4 H 1.093393 1.787925 1.768777 0.000000 5 C 1.523279 2.145359 2.168585 2.182689 0.000000 6 H 2.169088 3.044779 2.418975 2.646792 1.098523 7 H 2.170975 2.618141 3.066478 2.445273 1.091478 8 O 2.448794 2.552655 2.878402 3.378557 1.432005 9 H 2.629950 2.764711 2.674719 3.670527 1.951127 6 7 8 9 6 H 0.000000 7 H 1.777187 0.000000 8 O 2.075995 2.012151 0.000000 9 H 2.299554 2.814056 0.971772 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 1.213002 -0.239216 -0.023491 2 1 0 1.111428 -1.011019 -0.789788 3 1 0 1.405694 -0.748398 0.926904 4 1 0 2.077582 0.391867 -0.246526 5 6 0 -0.078222 0.565828 0.047380 6 1 0 -0.144498 1.107096 1.000999 7 1 0 -0.136262 1.290588 -0.766671 8 8 0 -1.234005 -0.264160 -0.113625 9 1 0 -1.250585 -0.876522 0.640749 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0175910 9.2099194 8.1236438 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 81.4950369503 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) = -154.072692276 A.U. after 9 cycles Convg = 0.6043D-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 = 0.1626524905D-01 E2= -0.5384159998D-01 alpha-beta T2 = 0.1020869845D+00 E2= -0.3353104477D+00 beta-beta T2 = 0.1626524905D-01 E2= -0.5384159998D-01 ANorm= 0.1065184248D+01 E2 = -0.4429936476D+00 EUMP2 = -0.15451568592412D+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=2.81D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.79D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.65D-07 Max=5.06D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.67D-08 Max=4.85D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=1.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=3.52D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.74D-11 Max=3.79D-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 -0.000017931 0.002856118 0.002842383 2 1 -0.000041781 -0.003056754 -0.002590798 3 1 0.000000469 -0.000014743 -0.000018412 4 1 0.000004307 0.000018126 0.000007072 5 6 -0.000111436 0.003966344 0.001231752 6 1 0.000178366 -0.003735434 -0.001458554 7 1 0.000011305 0.000031132 -0.000021108 8 8 0.000011362 -0.000088875 0.000004490 9 1 -0.000034662 0.000024088 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966344 RMS 0.001559690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003113662 RMS 0.000857586 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= -1.65D-05 DEPred=-1.66D-05 R= 9.93D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 2.2061D+00 1.3562D-01 Trust test= 9.93D-01 RLast= 4.52D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00812 0.01520 0.05003 0.05818 0.06498 Eigenvalues --- 0.12041 0.13930 0.15473 0.16296 0.16826 Eigenvalues --- 0.18262 0.24318 0.33089 0.34031 0.34380 Eigenvalues --- 0.34696 0.35735 0.36320 0.40482 0.53515 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=-8.18984646D-07. DIIS coeffs: 1.01693 -0.01693 Iteration 1 RMS(Cart)= 0.00068541 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06422 0.00002 0.00001 0.00002 0.00003 2.06425 R2 2.06979 -0.00002 0.00000 -0.00002 -0.00002 2.06977 R3 2.06621 -0.00002 0.00000 -0.00003 -0.00003 2.06618 R4 2.87858 0.00010 -0.00002 0.00018 0.00016 2.87874 R5 2.07591 0.00001 0.00000 0.00003 0.00004 2.07594 R6 2.06259 0.00000 -0.00001 0.00002 0.00002 2.06261 R7 2.70610 -0.00007 0.00000 -0.00009 -0.00008 2.70602 R8 1.83638 0.00002 0.00000 0.00005 0.00005 1.83643 A1 1.87194 0.00113 -0.00010 0.00008 -0.00003 1.87191 A2 1.91584 -0.00108 0.00011 -0.00020 -0.00009 1.91575 A3 1.90417 0.00001 0.00001 0.00020 0.00021 1.90438 A4 1.88201 0.00000 0.00000 -0.00016 -0.00015 1.88185 A5 1.93312 0.00056 -0.00010 0.00007 -0.00003 1.93309 A6 1.95490 -0.00056 0.00007 0.00000 0.00008 1.95497 A7 1.93043 -0.00024 0.00001 0.00014 0.00015 1.93057 A8 1.94046 -0.00049 0.00003 0.00028 0.00031 1.94078 A9 1.95261 0.00047 -0.00005 -0.00025 -0.00030 1.95232 A10 1.89342 -0.00094 0.00010 -0.00002 0.00008 1.89351 A11 1.91186 0.00114 -0.00006 0.00006 -0.00001 1.91185 A12 1.83184 0.00005 -0.00002 -0.00023 -0.00025 1.83159 A13 1.86683 0.00001 0.00001 0.00006 0.00007 1.86690 D1 2.81013 0.00311 0.00000 0.00000 0.00000 2.81013 D2 -1.36829 0.00144 0.00015 0.00026 0.00042 -1.36787 D3 0.67359 0.00149 0.00011 0.00000 0.00012 0.67370 D4 0.75350 0.00140 0.00018 -0.00026 -0.00008 0.75342 D5 2.85827 -0.00027 0.00033 0.00000 0.00033 2.85860 D6 -1.38305 -0.00022 0.00029 -0.00026 0.00003 -1.38301 D7 -1.34832 0.00139 0.00019 -0.00011 0.00008 -1.34823 D8 0.75645 -0.00029 0.00034 0.00015 0.00050 0.75695 D9 2.79832 -0.00024 0.00031 -0.00011 0.00020 2.79852 D10 1.11445 0.00036 -0.00010 -0.00233 -0.00243 1.11202 D11 -1.03266 -0.00047 -0.00003 -0.00238 -0.00241 -1.03507 D12 -3.06245 0.00006 -0.00010 -0.00227 -0.00237 -3.06483 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.356181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031902 -0.014410 -0.059785 2 1 0 -0.521267 0.617518 -0.804384 3 1 0 -0.349738 0.340154 0.926566 4 1 0 -0.372908 -1.047393 -0.169939 5 6 0 1.478401 0.108078 -0.216679 6 1 0 1.990475 -0.227514 0.695437 7 1 0 1.837884 -0.490485 -1.055628 8 8 0 1.875575 1.449310 -0.523046 9 1 0 1.631481 1.998742 0.240457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092355 0.000000 3 H 1.095273 1.761404 0.000000 4 H 1.093377 1.787865 1.768657 0.000000 5 C 1.523363 2.145600 2.168630 2.182806 0.000000 6 H 2.169282 3.045060 2.419145 2.647009 1.098543 7 H 2.171279 2.618471 3.066716 2.445852 1.091486 8 O 2.448583 2.552623 2.878128 3.378445 1.431962 9 H 2.628644 2.762933 2.673366 3.669461 1.951158 6 7 8 9 6 H 0.000000 7 H 1.777264 0.000000 8 O 2.075967 2.011932 0.000000 9 H 2.300456 2.814017 0.971799 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 1.212893 -0.239160 -0.023547 2 1 0 1.111441 -1.011031 -0.789812 3 1 0 1.405604 -0.748282 0.926863 4 1 0 2.077561 0.391794 -0.246529 5 6 0 -0.078336 0.566029 0.047393 6 1 0 -0.144669 1.107364 1.000993 7 1 0 -0.136855 1.290624 -0.766780 8 8 0 -1.233911 -0.264207 -0.113451 9 1 0 -1.249137 -0.878029 0.639798 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0076270 9.2119541 8.1242557 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 81.4961018614 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) = -154.072692736 A.U. after 7 cycles Convg = 0.8299D-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 = 0.1626522869D-01 E2= -0.5384148947D-01 alpha-beta T2 = 0.1020873988D+00 E2= -0.3353103736D+00 beta-beta T2 = 0.1626522869D-01 E2= -0.5384148947D-01 ANorm= 0.1065184424D+01 E2 = -0.4429933525D+00 EUMP2 = -0.15451568608830D+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=2.81D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.78D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.66D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.64D-07 Max=5.06D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.67D-08 Max=4.84D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.16D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.80D-10 Max=3.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.74D-11 Max=3.79D-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 0.000012539 0.002805021 0.002837619 2 1 -0.000014128 -0.003055475 -0.002590575 3 1 0.000009288 -0.000004846 -0.000007442 4 1 0.000004899 0.000002424 0.000001389 5 6 -0.000162965 0.004011302 0.001220806 6 1 0.000154026 -0.003739984 -0.001463901 7 1 -0.000017004 0.000003674 -0.000002536 8 8 0.000030968 -0.000025384 0.000010218 9 1 -0.000017624 0.000003270 -0.000005577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011302 RMS 0.001560292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003126199 RMS 0.000860655 Search for a local minimum. Step number 4 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 4 DE= -1.64D-07 DEPred=-1.36D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.29D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00478 0.01550 0.05012 0.05975 0.06480 Eigenvalues --- 0.12272 0.14066 0.15436 0.16305 0.17431 Eigenvalues --- 0.18231 0.27558 0.32723 0.33985 0.34319 Eigenvalues --- 0.34668 0.35881 0.36039 0.39842 0.53570 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=-7.84516139D-07. DIIS coeffs: 1.41721 -0.41876 0.00155 Iteration 1 RMS(Cart)= 0.00051170 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06425 0.00000 0.00001 0.00000 0.00001 2.06427 R2 2.06977 -0.00001 -0.00001 -0.00001 -0.00002 2.06974 R3 2.06618 0.00000 -0.00001 0.00000 -0.00002 2.06617 R4 2.87874 0.00003 0.00007 0.00007 0.00014 2.87888 R5 2.07594 0.00000 0.00002 -0.00001 0.00000 2.07595 R6 2.06261 -0.00001 0.00001 -0.00002 -0.00002 2.06259 R7 2.70602 -0.00002 -0.00003 -0.00003 -0.00006 2.70595 R8 1.83643 0.00000 0.00002 -0.00001 0.00002 1.83645 A1 1.87191 0.00114 0.00000 0.00005 0.00005 1.87196 A2 1.91575 -0.00106 -0.00005 0.00003 -0.00002 1.91573 A3 1.90438 -0.00003 0.00009 -0.00009 0.00000 1.90438 A4 1.88185 0.00001 -0.00006 0.00003 -0.00004 1.88181 A5 1.93309 0.00055 0.00000 -0.00009 -0.00009 1.93300 A6 1.95497 -0.00055 0.00003 0.00007 0.00009 1.95507 A7 1.93057 -0.00027 0.00006 -0.00008 -0.00002 1.93056 A8 1.94078 -0.00054 0.00013 -0.00013 -0.00001 1.94077 A9 1.95232 0.00054 -0.00012 0.00019 0.00007 1.95239 A10 1.89351 -0.00093 0.00003 0.00002 0.00005 1.89355 A11 1.91185 0.00113 0.00000 -0.00003 -0.00003 1.91183 A12 1.83159 0.00006 -0.00010 0.00003 -0.00007 1.83152 A13 1.86690 0.00000 0.00003 -0.00003 0.00000 1.86690 D1 2.81013 0.00313 0.00000 0.00000 0.00000 2.81014 D2 -1.36787 0.00142 0.00016 -0.00012 0.00004 -1.36783 D3 0.67370 0.00149 0.00004 -0.00004 0.00000 0.67370 D4 0.75342 0.00142 -0.00005 0.00004 -0.00001 0.75341 D5 2.85860 -0.00029 0.00011 -0.00008 0.00003 2.85863 D6 -1.38301 -0.00021 -0.00001 0.00000 -0.00001 -1.38302 D7 -1.34823 0.00140 0.00002 0.00002 0.00004 -1.34820 D8 0.75695 -0.00031 0.00018 -0.00010 0.00008 0.75703 D9 2.79852 -0.00024 0.00005 -0.00002 0.00004 2.79856 D10 1.11202 0.00037 -0.00101 -0.00112 -0.00212 1.10989 D11 -1.03507 -0.00046 -0.00100 -0.00113 -0.00213 -1.03720 D12 -3.06483 0.00005 -0.00098 -0.00115 -0.00213 -3.06696 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-5.975745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031817 -0.014318 -0.059739 2 1 0 -0.521089 0.617807 -0.804245 3 1 0 -0.349493 0.340152 0.926683 4 1 0 -0.373076 -1.047198 -0.169997 5 6 0 1.478578 0.107960 -0.216632 6 1 0 1.990588 -0.227859 0.695436 7 1 0 1.837947 -0.490493 -1.055698 8 8 0 1.876053 1.449115 -0.522793 9 1 0 1.630309 1.998833 0.239984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092363 0.000000 3 H 1.095261 1.761434 0.000000 4 H 1.093369 1.787853 1.768617 0.000000 5 C 1.523437 2.145670 2.168623 2.182931 0.000000 6 H 2.169335 3.045113 2.419109 2.647112 1.098543 7 H 2.171334 2.618512 3.066708 2.446019 1.091478 8 O 2.448678 2.552759 2.878165 3.378554 1.431928 9 H 2.627789 2.761551 2.672526 3.668780 1.951133 6 7 8 9 6 H 0.000000 7 H 1.777286 0.000000 8 O 2.075919 2.011844 0.000000 9 H 2.301172 2.814010 0.971808 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 1.212916 -0.239114 -0.023594 2 1 0 1.111443 -1.011012 -0.789840 3 1 0 1.405637 -0.748155 0.926844 4 1 0 2.077599 0.391792 -0.246609 5 6 0 -0.078408 0.566057 0.047421 6 1 0 -0.144680 1.107406 1.001017 7 1 0 -0.137029 1.290594 -0.766786 8 8 0 -1.233990 -0.264131 -0.113313 9 1 0 -1.248099 -0.879236 0.638921 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0075187 9.2119397 8.1238867 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 81.4958202417 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) = -154.072693083 A.U. after 7 cycles Convg = 0.6263D-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 = 0.1626526177D-01 E2= -0.5384143577D-01 alpha-beta T2 = 0.1020876321D+00 E2= -0.3353102029D+00 beta-beta T2 = 0.1626526177D-01 E2= -0.5384143577D-01 ANorm= 0.1065184564D+01 E2 = -0.4429930745D+00 EUMP2 = -0.15451568615769D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.81D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.77D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.65D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.09D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.64D-07 Max=5.06D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-08 Max=4.83D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=6.17D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.80D-10 Max=3.46D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.74D-11 Max=3.79D-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 0.000052707 0.002819895 0.002828336 2 1 -0.000013972 -0.003055760 -0.002586994 3 1 0.000001640 0.000000815 -0.000001514 4 1 0.000012888 -0.000002511 -0.000002316 5 6 -0.000193111 0.003990581 0.001222327 6 1 0.000148901 -0.003743181 -0.001461519 7 1 -0.000014054 -0.000006128 -0.000000912 8 8 0.000009718 -0.000003081 0.000005712 9 1 -0.000004717 -0.000000629 -0.000003122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990581 RMS 0.001558855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003128008 RMS 0.000861108 Search for a local minimum. Step number 5 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 4 5 DE= -6.94D-08 DEPred=-5.98D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.70D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00380 0.01506 0.05024 0.05974 0.06460 Eigenvalues --- 0.12173 0.14351 0.15150 0.16386 0.17464 Eigenvalues --- 0.18316 0.26700 0.33353 0.34176 0.34476 Eigenvalues --- 0.35498 0.35995 0.36867 0.40388 0.53690 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=-7.77247510D-07. DIIS coeffs: 1.39913 -0.49465 0.09079 0.00473 Iteration 1 RMS(Cart)= 0.00019616 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 R2 2.06974 0.00000 -0.00001 -0.00001 -0.00001 2.06973 R3 2.06617 0.00000 0.00000 -0.00001 -0.00001 2.06616 R4 2.87888 -0.00001 0.00005 -0.00004 0.00001 2.87889 R5 2.07595 0.00000 0.00000 0.00001 0.00001 2.07596 R6 2.06259 0.00000 -0.00001 0.00001 0.00000 2.06259 R7 2.70595 0.00000 -0.00002 -0.00003 -0.00004 2.70591 R8 1.83645 0.00000 0.00000 0.00000 0.00000 1.83645 A1 1.87196 0.00114 0.00005 -0.00001 0.00004 1.87201 A2 1.91573 -0.00106 -0.00003 0.00006 0.00003 1.91576 A3 1.90438 -0.00003 -0.00002 -0.00001 -0.00003 1.90434 A4 1.88181 0.00002 0.00000 0.00005 0.00005 1.88187 A5 1.93300 0.00056 0.00000 0.00004 0.00003 1.93304 A6 1.95507 -0.00057 0.00001 -0.00013 -0.00012 1.95495 A7 1.93056 -0.00026 -0.00002 0.00001 -0.00001 1.93055 A8 1.94077 -0.00054 -0.00004 -0.00008 -0.00012 1.94065 A9 1.95239 0.00052 0.00007 -0.00001 0.00006 1.95245 A10 1.89355 -0.00093 -0.00002 0.00004 0.00002 1.89357 A11 1.91183 0.00113 0.00001 0.00001 0.00001 1.91184 A12 1.83152 0.00007 0.00000 0.00003 0.00004 1.83156 A13 1.86690 0.00000 -0.00001 0.00001 0.00000 1.86690 D1 2.81014 0.00313 0.00000 0.00000 0.00000 2.81014 D2 -1.36783 0.00142 -0.00006 0.00001 -0.00006 -1.36789 D3 0.67370 0.00149 -0.00004 -0.00001 -0.00005 0.67365 D4 0.75341 0.00142 -0.00005 -0.00001 -0.00005 0.75336 D5 2.85863 -0.00029 -0.00011 0.00000 -0.00011 2.85852 D6 -1.38302 -0.00021 -0.00009 -0.00002 -0.00011 -1.38313 D7 -1.34820 0.00140 -0.00005 -0.00001 -0.00006 -1.34826 D8 0.75703 -0.00031 -0.00011 -0.00001 -0.00012 0.75691 D9 2.79856 -0.00024 -0.00009 -0.00003 -0.00012 2.79844 D10 1.10989 0.00038 -0.00059 -0.00016 -0.00075 1.10914 D11 -1.03720 -0.00045 -0.00061 -0.00018 -0.00079 -1.03799 D12 -3.06696 0.00006 -0.00060 -0.00025 -0.00084 -3.06781 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.690851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0985 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4319 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2555 -DE/DX = 0.0011 ! ! A2 A(2,1,4) 109.7633 -DE/DX = -0.0011 ! ! A3 A(2,1,5) 109.1129 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.82 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7529 -DE/DX = 0.0006 ! ! A6 A(4,1,5) 112.0171 -DE/DX = -0.0006 ! ! A7 A(1,5,6) 110.6128 -DE/DX = -0.0003 ! ! A8 A(1,5,7) 111.198 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 111.8637 -DE/DX = 0.0005 ! ! A10 A(6,5,7) 108.4926 -DE/DX = -0.0009 ! ! A11 A(6,5,8) 109.5396 -DE/DX = 0.0011 ! ! A12 A(7,5,8) 104.9384 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9653 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 161.009 -DE/DX = 0.0031 ! ! D2 D(2,1,5,7) -78.3707 -DE/DX = 0.0014 ! ! D3 D(2,1,5,8) 38.6003 -DE/DX = 0.0015 ! ! D4 D(3,1,5,6) 43.1673 -DE/DX = 0.0014 ! ! D5 D(3,1,5,7) 163.7876 -DE/DX = -0.0003 ! ! D6 D(3,1,5,8) -79.2414 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -77.2459 -DE/DX = 0.0014 ! ! D8 D(4,1,5,7) 43.3744 -DE/DX = -0.0003 ! ! D9 D(4,1,5,8) 160.3454 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 63.5922 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) -59.4271 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) -175.724 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01731407 RMS(Int)= 0.02355514 Iteration 2 RMS(Cart)= 0.00034683 RMS(Int)= 0.02355218 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.02355218 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02355218 Iteration 1 RMS(Cart)= 0.01039005 RMS(Int)= 0.01417637 Iteration 2 RMS(Cart)= 0.00624650 RMS(Int)= 0.01578642 Iteration 3 RMS(Cart)= 0.00376176 RMS(Int)= 0.01801954 Iteration 4 RMS(Cart)= 0.00226771 RMS(Int)= 0.01967470 Iteration 5 RMS(Cart)= 0.00136789 RMS(Int)= 0.02075744 Iteration 6 RMS(Cart)= 0.00082542 RMS(Int)= 0.02143654 Iteration 7 RMS(Cart)= 0.00049819 RMS(Int)= 0.02185485 Iteration 8 RMS(Cart)= 0.00030073 RMS(Int)= 0.02211025 Iteration 9 RMS(Cart)= 0.00018155 RMS(Int)= 0.02226545 Iteration 10 RMS(Cart)= 0.00010960 RMS(Int)= 0.02235950 Iteration 11 RMS(Cart)= 0.00006617 RMS(Int)= 0.02241642 Iteration 12 RMS(Cart)= 0.00003995 RMS(Int)= 0.02245083 Iteration 13 RMS(Cart)= 0.00002412 RMS(Int)= 0.02247162 Iteration 14 RMS(Cart)= 0.00001456 RMS(Int)= 0.02248418 Iteration 15 RMS(Cart)= 0.00000879 RMS(Int)= 0.02249176 Iteration 16 RMS(Cart)= 0.00000531 RMS(Int)= 0.02249634 Iteration 17 RMS(Cart)= 0.00000321 RMS(Int)= 0.02249911 Iteration 18 RMS(Cart)= 0.00000194 RMS(Int)= 0.02250078 Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.02250179 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.02250239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035829 0.002178 -0.042691 2 1 0 -0.534138 0.557430 -0.841097 3 1 0 -0.383181 0.339427 0.939804 4 1 0 -0.337515 -1.041822 -0.163756 5 6 0 1.472762 0.136995 -0.206631 6 1 0 1.981405 -0.278598 0.674295 7 1 0 1.804420 -0.474687 -1.047616 8 8 0 1.894410 1.468410 -0.522805 9 1 0 1.675666 2.024667 0.243496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092735 0.000000 3 H 1.095302 1.800534 0.000000 4 H 1.093439 1.747873 1.768553 0.000000 5 C 1.523449 2.146383 2.190849 2.160683 0.000000 6 H 2.159198 3.053410 2.458398 2.581131 1.098848 7 H 2.150301 2.564522 3.065652 2.385527 1.091517 8 O 2.471066 2.613243 2.932789 3.378117 1.431928 9 H 2.664879 2.865722 2.750224 3.690814 1.951176 6 7 8 9 6 H 0.000000 7 H 1.742054 0.000000 8 O 2.119588 2.014734 0.000000 9 H 2.363069 2.816082 0.971847 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 1.218336 -0.248027 -0.014923 2 1 0 1.157922 -0.964396 -0.837866 3 1 0 1.445554 -0.757829 0.927500 4 1 0 2.057259 0.413400 -0.248009 5 6 0 -0.078472 0.548816 0.050096 6 1 0 -0.096243 1.156628 0.965364 7 1 0 -0.108390 1.264742 -0.773290 8 8 0 -1.250810 -0.257288 -0.111887 9 1 0 -1.288799 -0.858979 0.650355 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6000594 9.0366948 8.0272369 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 81.2903060764 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) = -154.072260118 A.U. after 11 cycles Convg = 0.2014D-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 = 0.1629527506D-01 E2= -0.5387954156D-01 alpha-beta T2 = 0.1022374882D+00 E2= -0.3354922940D+00 beta-beta T2 = 0.1629527506D-01 E2= -0.5387954156D-01 ANorm= 0.1065283079D+01 E2 = -0.4432513771D+00 EUMP2 = -0.15451551149496D+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=2.78D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.48D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=3.23D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=9.61D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.92D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.22D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.72D-07 Max=4.68D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-08 Max=4.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-09 Max=1.63D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-10 Max=2.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.81D-11 Max=2.76D-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 0.000014144 -0.002139707 -0.004104788 2 1 -0.000494196 0.002985012 0.002456889 3 1 -0.000212654 0.002881906 -0.002626375 4 1 0.000783896 -0.001915356 0.003346448 5 6 -0.001105916 -0.004770794 -0.003079098 6 1 0.002007216 0.004686434 0.001923032 7 1 -0.000056975 0.002191746 -0.002882434 8 8 -0.000869596 -0.004250468 0.004841815 9 1 -0.000065920 0.000331226 0.000124512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004841815 RMS 0.002624766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005016185 RMS 0.001932274 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 --- 0.00380 0.01507 0.05058 0.06071 0.06423 Eigenvalues --- 0.12081 0.14379 0.15134 0.16337 0.17581 Eigenvalues --- 0.18326 0.26620 0.33351 0.34178 0.34468 Eigenvalues --- 0.35499 0.36003 0.36875 0.40381 0.53699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.26623025D-03 EMin= 3.79583173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05976014 RMS(Int)= 0.00254762 Iteration 2 RMS(Cart)= 0.00243768 RMS(Int)= 0.00042181 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00042181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042181 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00003096 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00003934 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00004293 Iteration 5 RMS(Cart)= 0.00000299 RMS(Int)= 0.00004527 Iteration 6 RMS(Cart)= 0.00000180 RMS(Int)= 0.00004673 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00004763 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06497 -0.00005 0.00000 -0.00082 -0.00082 2.06415 R2 2.06982 -0.00140 0.00000 -0.00048 -0.00048 2.06934 R3 2.06630 0.00124 0.00000 0.00117 0.00117 2.06747 R4 2.87890 -0.00035 0.00000 -0.00579 -0.00579 2.87311 R5 2.07652 0.00070 0.00000 0.00076 0.00076 2.07728 R6 2.06267 0.00098 0.00000 0.00117 0.00117 2.06383 R7 2.70595 -0.00502 0.00000 -0.00473 -0.00473 2.70122 R8 1.83653 0.00030 0.00000 0.00007 0.00007 1.83660 A1 1.93299 -0.00238 0.00000 -0.04623 -0.04692 1.88607 A2 1.85297 0.00227 0.00000 0.05432 0.05351 1.90647 A3 1.90496 0.00085 0.00000 0.00484 0.00405 1.90901 A4 1.88158 0.00031 0.00000 0.00283 0.00297 1.88455 A5 1.96418 -0.00064 0.00000 -0.02710 -0.02737 1.93681 A6 1.92388 -0.00025 0.00000 0.01631 0.01597 1.93985 A7 1.91626 0.00278 0.00000 0.01436 0.01316 1.92942 A8 1.91156 0.00096 0.00000 0.01887 0.01851 1.93007 A9 1.97973 -0.00142 0.00000 -0.02277 -0.02304 1.95669 A10 1.83908 0.00143 0.00000 0.04330 0.04263 1.88171 A11 1.97400 -0.00382 0.00000 -0.04735 -0.04756 1.92644 A12 1.83534 0.00029 0.00000 0.00043 0.00074 1.83607 A13 1.86692 0.00033 0.00000 0.00042 0.00042 1.86734 D1 2.98466 -0.00386 0.00000 0.00000 0.00000 2.98466 D2 -1.28707 -0.00003 0.00000 0.07078 0.07117 -1.21590 D3 0.75724 0.00009 0.00000 0.06980 0.06989 0.82713 D4 0.83129 -0.00098 0.00000 0.07450 0.07412 0.90541 D5 2.84274 0.00285 0.00000 0.14528 0.14529 2.98803 D6 -1.39613 0.00298 0.00000 0.14431 0.14401 -1.25213 D7 -1.26982 -0.00077 0.00000 0.07770 0.07780 -1.19203 D8 0.74163 0.00306 0.00000 0.14848 0.14897 0.89060 D9 2.78594 0.00318 0.00000 0.14750 0.14768 2.93362 D10 1.13166 -0.00043 0.00000 -0.02829 -0.02766 1.10400 D11 -1.06538 0.00015 0.00000 0.01101 0.01018 -1.05520 D12 -3.06316 0.00015 0.00000 -0.01762 -0.01742 -3.08058 Item Value Threshold Converged? Maximum Force 0.005016 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.168872 0.001800 NO RMS Displacement 0.060036 0.001200 NO Predicted change in Energy=-1.269111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031180 -0.006687 -0.060765 2 1 0 -0.531051 0.531894 -0.868964 3 1 0 -0.356800 0.428791 0.889740 4 1 0 -0.345601 -1.054458 -0.077445 5 6 0 1.474906 0.116706 -0.228241 6 1 0 1.995086 -0.278812 0.655687 7 1 0 1.812550 -0.452386 -1.097084 8 8 0 1.879396 1.463940 -0.482414 9 1 0 1.640694 1.985013 0.302486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092303 0.000000 3 H 1.095047 1.770320 0.000000 4 H 1.094058 1.782528 1.770762 0.000000 5 C 1.520384 2.146339 2.168507 2.169933 0.000000 6 H 2.166358 3.059930 2.467154 2.572533 1.099250 7 H 2.161468 2.552119 3.070834 2.461660 1.092134 8 O 2.447617 2.613118 2.820445 3.384810 1.429425 9 H 2.625639 2.863622 2.599361 3.650767 1.949290 6 7 8 9 6 H 0.000000 7 H 1.770778 0.000000 8 O 2.084668 2.013602 0.000000 9 H 2.318459 2.815892 0.971887 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 1.210521 -0.242245 -0.021727 2 1 0 1.175006 -0.909776 -0.885595 3 1 0 1.338535 -0.855631 0.876324 4 1 0 2.081313 0.414292 -0.109157 5 6 0 -0.077901 0.561943 0.047701 6 1 0 -0.133354 1.120952 0.992573 7 1 0 -0.124686 1.283603 -0.770697 8 8 0 -1.235351 -0.261480 -0.112110 9 1 0 -1.249727 -0.879786 0.637593 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1133844 9.2190818 8.1365524 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 81.5521159616 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) = -154.073755618 A.U. after 11 cycles Convg = 0.2511D-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 = 0.1627122978D-01 E2= -0.5386284581D-01 alpha-beta T2 = 0.1020294241D+00 E2= -0.3352606072D+00 beta-beta T2 = 0.1627122978D-01 E2= -0.5386284581D-01 ANorm= 0.1065162844D+01 E2 = -0.4429862988D+00 EUMP2 = -0.15451674191657D+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=9.63D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.61D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.47D-07 Max=4.98D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.89D-07 Max=1.74D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.42D-08 Max=4.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=5.69D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.48D-10 Max=3.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.27D-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 0.000101779 0.000803626 0.000649191 2 1 -0.000179078 -0.001468877 -0.000857412 3 1 -0.000031332 0.000215476 -0.000152730 4 1 -0.000383583 0.000129113 0.000416937 5 6 -0.000001709 0.001200114 0.000871744 6 1 0.000028948 -0.001539238 -0.000808756 7 1 0.000224727 0.000548099 -0.000150920 8 8 0.000226352 0.000145737 0.000094408 9 1 0.000013896 -0.000034051 -0.000062461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539238 RMS 0.000611481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001210622 RMS 0.000403914 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= -1.23D-03 DEPred=-1.27D-03 R= 9.70D-01 SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.2061D+00 1.0384D+00 Trust test= 9.70D-01 RLast= 3.46D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.01545 0.05073 0.06016 0.06453 Eigenvalues --- 0.12128 0.14498 0.15188 0.16393 0.17534 Eigenvalues --- 0.18293 0.26703 0.33416 0.34165 0.34485 Eigenvalues --- 0.35483 0.35991 0.36952 0.40256 0.53692 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31541393D-05 EMin= 3.79793250D-03 Quartic linear search produced a step of 0.08731. Iteration 1 RMS(Cart)= 0.00656954 RMS(Int)= 0.00005659 Iteration 2 RMS(Cart)= 0.00003287 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004320 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000501 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06415 -0.00001 -0.00007 -0.00006 -0.00013 2.06402 R2 2.06934 -0.00004 -0.00004 0.00055 0.00051 2.06985 R3 2.06747 -0.00002 0.00010 -0.00038 -0.00028 2.06719 R4 2.87311 0.00052 -0.00051 0.00093 0.00043 2.87354 R5 2.07728 -0.00008 0.00007 -0.00066 -0.00060 2.07668 R6 2.06383 -0.00010 0.00010 -0.00060 -0.00050 2.06334 R7 2.70122 0.00017 -0.00041 0.00221 0.00180 2.70302 R8 1.83660 -0.00007 0.00001 -0.00021 -0.00020 1.83640 A1 1.88607 0.00029 -0.00410 -0.00162 -0.00578 1.88029 A2 1.90647 -0.00072 0.00467 -0.00067 0.00389 1.91037 A3 1.90901 0.00022 0.00035 0.00083 0.00109 1.91011 A4 1.88455 -0.00027 0.00026 -0.00207 -0.00179 1.88276 A5 1.93681 0.00003 -0.00239 -0.00223 -0.00464 1.93218 A6 1.93985 0.00043 0.00139 0.00555 0.00690 1.94675 A7 1.92942 -0.00018 0.00115 -0.00213 -0.00109 1.92833 A8 1.93007 0.00013 0.00162 0.00261 0.00419 1.93426 A9 1.95669 0.00041 -0.00201 0.00133 -0.00071 1.95599 A10 1.88171 -0.00039 0.00372 0.00031 0.00396 1.88567 A11 1.92644 0.00036 -0.00415 0.00082 -0.00335 1.92309 A12 1.83607 -0.00036 0.00006 -0.00294 -0.00284 1.83323 A13 1.86734 0.00001 0.00004 -0.00049 -0.00046 1.86688 D1 2.98466 0.00121 0.00000 0.00000 0.00000 2.98466 D2 -1.21590 0.00069 0.00621 0.00069 0.00694 -1.20896 D3 0.82713 0.00059 0.00610 -0.00045 0.00565 0.83278 D4 0.90541 0.00070 0.00647 0.00285 0.00928 0.91469 D5 2.98803 0.00018 0.01269 0.00354 0.01622 3.00425 D6 -1.25213 0.00008 0.01257 0.00240 0.01494 -1.23719 D7 -1.19203 0.00073 0.00679 0.00325 0.01006 -1.18196 D8 0.89060 0.00022 0.01301 0.00394 0.01700 0.90760 D9 2.93362 0.00011 0.01289 0.00280 0.01572 2.94934 D10 1.10400 0.00005 -0.00241 -0.00273 -0.00508 1.09892 D11 -1.05520 -0.00027 0.00089 -0.00152 -0.00071 -1.05591 D12 -3.08058 0.00021 -0.00152 -0.00068 -0.00219 -3.08277 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.018677 0.001800 NO RMS Displacement 0.006567 0.001200 NO Predicted change in Energy=-1.498959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030609 -0.009069 -0.062822 2 1 0 -0.531779 0.528369 -0.870885 3 1 0 -0.352721 0.436748 0.884389 4 1 0 -0.350629 -1.055113 -0.067562 5 6 0 1.475640 0.114737 -0.230573 6 1 0 1.994841 -0.280069 0.653855 7 1 0 1.816693 -0.447757 -1.102047 8 8 0 1.879662 1.464269 -0.478581 9 1 0 1.636901 1.981885 0.307227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092234 0.000000 3 H 1.095316 1.766760 0.000000 4 H 1.093912 1.784813 1.769708 0.000000 5 C 1.520610 2.147282 2.165579 2.174944 0.000000 6 H 2.165529 3.059773 2.465364 2.573396 1.098934 7 H 2.164477 2.553738 3.071585 2.477161 1.091872 8 O 2.448003 2.616268 2.810163 3.389753 1.430377 9 H 2.623247 2.864233 2.584407 3.648850 1.949738 6 7 8 9 6 H 0.000000 7 H 1.772865 0.000000 8 O 2.082881 2.012093 0.000000 9 H 2.316184 2.814523 0.971779 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 1.210959 -0.240902 -0.022721 2 1 0 1.178482 -0.905049 -0.889224 3 1 0 1.327829 -0.863649 0.870725 4 1 0 2.087113 0.410053 -0.095213 5 6 0 -0.077751 0.563206 0.047218 6 1 0 -0.134272 1.117507 0.994430 7 1 0 -0.129870 1.284859 -0.770512 8 8 0 -1.235338 -0.261861 -0.111640 9 1 0 -1.245819 -0.882656 0.635929 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0947441 9.2187920 8.1336319 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 81.5410640600 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) = -154.073748272 A.U. after 9 cycles Convg = 0.6014D-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 = 0.1627420789D-01 E2= -0.5386414753D-01 alpha-beta T2 = 0.1020486405D+00 E2= -0.3352801815D+00 beta-beta T2 = 0.1627420789D-01 E2= -0.5386414753D-01 ANorm= 0.1065174660D+01 E2 = -0.4430084765D+00 EUMP2 = -0.15451675674807D+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=2.92D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.63D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.02D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.45D-07 Max=5.08D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.88D-07 Max=1.73D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.43D-08 Max=4.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=5.66D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-10 Max=3.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.35D-11 Max=3.65D-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 -0.000040525 0.001964667 0.001215711 2 1 -0.000133057 -0.001846030 -0.001241095 3 1 0.000018468 -0.000042468 -0.000012000 4 1 -0.000012644 0.000056490 -0.000006333 5 6 0.000092204 0.001937088 0.000978257 6 1 0.000157118 -0.002007701 -0.000914150 7 1 0.000085304 0.000064414 -0.000013740 8 8 -0.000165761 -0.000186201 -0.000046525 9 1 -0.000001107 0.000059742 0.000039875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007701 RMS 0.000860688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001681660 RMS 0.000471701 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= -1.48D-05 DEPred=-1.50D-05 R= 9.89D-01 SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.2061D+00 1.1627D-01 Trust test= 9.89D-01 RLast= 3.88D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00380 0.01553 0.05057 0.06024 0.06469 Eigenvalues --- 0.12082 0.14534 0.15111 0.16202 0.17646 Eigenvalues --- 0.18250 0.27573 0.33450 0.34160 0.34467 Eigenvalues --- 0.35320 0.36002 0.36406 0.40178 0.53753 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=-7.22630953D-07. DIIS coeffs: 1.00795 -0.00795 Iteration 1 RMS(Cart)= 0.00060671 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06402 0.00007 0.00000 0.00014 0.00014 2.06416 R2 2.06985 -0.00003 0.00000 -0.00006 -0.00006 2.06979 R3 2.06719 -0.00005 0.00000 -0.00007 -0.00008 2.06712 R4 2.87354 0.00015 0.00000 0.00020 0.00021 2.87374 R5 2.07668 0.00006 0.00000 0.00015 0.00015 2.07683 R6 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R7 2.70302 -0.00017 0.00001 -0.00027 -0.00026 2.70276 R8 1.83640 0.00006 0.00000 0.00008 0.00007 1.83647 A1 1.88029 0.00057 -0.00005 0.00000 -0.00005 1.88024 A2 1.91037 -0.00069 0.00003 -0.00017 -0.00014 1.91023 A3 1.91011 0.00018 0.00001 0.00113 0.00114 1.91125 A4 1.88276 -0.00001 -0.00001 -0.00032 -0.00033 1.88243 A5 1.93218 0.00026 -0.00004 -0.00047 -0.00051 1.93167 A6 1.94675 -0.00030 0.00005 -0.00019 -0.00013 1.94662 A7 1.92833 0.00000 -0.00001 0.00080 0.00079 1.92912 A8 1.93426 -0.00015 0.00003 0.00038 0.00042 1.93467 A9 1.95599 0.00000 -0.00001 -0.00100 -0.00101 1.95498 A10 1.88567 -0.00059 0.00003 0.00005 0.00008 1.88575 A11 1.92309 0.00069 -0.00003 0.00016 0.00014 1.92323 A12 1.83323 0.00004 -0.00002 -0.00042 -0.00044 1.83279 A13 1.86688 0.00006 0.00000 0.00038 0.00038 1.86726 D1 2.98466 0.00168 0.00000 0.00000 0.00000 2.98467 D2 -1.20896 0.00085 0.00006 0.00083 0.00088 -1.20807 D3 0.83278 0.00080 0.00004 -0.00008 -0.00004 0.83275 D4 0.91469 0.00071 0.00007 -0.00041 -0.00034 0.91435 D5 3.00425 -0.00013 0.00013 0.00041 0.00054 3.00480 D6 -1.23719 -0.00018 0.00012 -0.00049 -0.00038 -1.23757 D7 -1.18196 0.00075 0.00008 0.00043 0.00051 -1.18145 D8 0.90760 -0.00009 0.00014 0.00126 0.00139 0.90899 D9 2.94934 -0.00014 0.00012 0.00035 0.00047 2.94981 D10 1.09892 0.00022 -0.00004 0.00000 -0.00004 1.09888 D11 -1.05591 -0.00028 -0.00001 -0.00044 -0.00045 -1.05636 D12 -3.08277 0.00006 -0.00002 -0.00035 -0.00037 -3.08314 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-5.285127D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0939 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5206 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0989 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4304 -DE/DX = -0.0002 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.7325 -DE/DX = 0.0006 ! ! A2 A(2,1,4) 109.456 -DE/DX = -0.0007 ! ! A3 A(2,1,5) 109.441 -DE/DX = 0.0002 ! ! A4 A(3,1,4) 107.874 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7056 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 111.5407 -DE/DX = -0.0003 ! ! A7 A(1,5,6) 110.485 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.8249 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 112.0698 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.041 -DE/DX = -0.0006 ! ! A11 A(6,5,8) 110.1848 -DE/DX = 0.0007 ! ! A12 A(7,5,8) 105.0363 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9643 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) 171.0087 -DE/DX = 0.0017 ! ! D2 D(2,1,5,7) -69.2682 -DE/DX = 0.0008 ! ! D3 D(2,1,5,8) 47.7148 -DE/DX = 0.0008 ! ! D4 D(3,1,5,6) 52.408 -DE/DX = 0.0007 ! ! D5 D(3,1,5,7) 172.1311 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -70.8859 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -67.7215 -DE/DX = 0.0007 ! ! D8 D(4,1,5,7) 52.0016 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 168.9846 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 62.9635 -DE/DX = 0.0002 ! ! D11 D(6,5,8,9) -60.4993 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) -176.6297 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01749924 RMS(Int)= 0.02355987 Iteration 2 RMS(Cart)= 0.00035099 RMS(Int)= 0.02355689 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.02355689 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02355689 Iteration 1 RMS(Cart)= 0.01049400 RMS(Int)= 0.01418302 Iteration 2 RMS(Cart)= 0.00630696 RMS(Int)= 0.01579340 Iteration 3 RMS(Cart)= 0.00379762 RMS(Int)= 0.01802791 Iteration 4 RMS(Cart)= 0.00228925 RMS(Int)= 0.01968454 Iteration 5 RMS(Cart)= 0.00138092 RMS(Int)= 0.02076845 Iteration 6 RMS(Cart)= 0.00083334 RMS(Int)= 0.02144840 Iteration 7 RMS(Cart)= 0.00050302 RMS(Int)= 0.02186730 Iteration 8 RMS(Cart)= 0.00030367 RMS(Int)= 0.02212310 Iteration 9 RMS(Cart)= 0.00018335 RMS(Int)= 0.02227855 Iteration 10 RMS(Cart)= 0.00011070 RMS(Int)= 0.02237278 Iteration 11 RMS(Cart)= 0.00006684 RMS(Int)= 0.02242980 Iteration 12 RMS(Cart)= 0.00004036 RMS(Int)= 0.02246429 Iteration 13 RMS(Cart)= 0.00002437 RMS(Int)= 0.02248512 Iteration 14 RMS(Cart)= 0.00001472 RMS(Int)= 0.02249771 Iteration 15 RMS(Cart)= 0.00000889 RMS(Int)= 0.02250532 Iteration 16 RMS(Cart)= 0.00000537 RMS(Int)= 0.02250991 Iteration 17 RMS(Cart)= 0.00000324 RMS(Int)= 0.02251268 Iteration 18 RMS(Cart)= 0.00000196 RMS(Int)= 0.02251436 Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.02251537 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.02251598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035065 0.009193 -0.048714 2 1 0 -0.541964 0.464055 -0.903169 3 1 0 -0.389176 0.437272 0.895282 4 1 0 -0.315915 -1.047986 -0.063316 5 6 0 1.470116 0.143105 -0.219294 6 1 0 1.983112 -0.329700 0.630280 7 1 0 1.784802 -0.432067 -1.092458 8 8 0 1.899137 1.482878 -0.477393 9 1 0 1.682953 2.007251 0.311782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092676 0.000000 3 H 1.095343 1.805129 0.000000 4 H 1.093945 1.744340 1.769257 0.000000 5 C 1.520724 2.149223 2.187643 2.152425 0.000000 6 H 2.156136 3.059007 2.507234 2.506498 1.099312 7 H 2.143834 2.500541 3.071325 2.418987 1.091908 8 O 2.469140 2.679228 2.865991 3.388685 1.430268 9 H 2.659658 2.967796 2.664399 3.670238 1.949970 6 7 8 9 6 H 0.000000 7 H 1.737133 0.000000 8 O 2.125895 2.014545 0.000000 9 H 2.377578 2.816476 0.971854 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 1.215536 -0.250676 -0.016181 2 1 0 1.229301 -0.847796 -0.931166 3 1 0 1.368058 -0.878450 0.868361 4 1 0 2.066517 0.432455 -0.092865 5 6 0 -0.077994 0.545985 0.052456 6 1 0 -0.086537 1.161494 0.963259 7 1 0 -0.101968 1.262825 -0.770847 8 8 0 -1.251736 -0.254581 -0.112136 9 1 0 -1.286737 -0.865730 0.642697 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6702765 9.0489611 8.0386070 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 81.3408952367 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) = -154.072692369 A.U. after 11 cycles Convg = 0.2263D-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 = 0.1630220209D-01 E2= -0.5390088507D-01 alpha-beta T2 = 0.1022080758D+00 E2= -0.3354790239D+00 beta-beta T2 = 0.1630220209D-01 E2= -0.5390088507D-01 ANorm= 0.1065275777D+01 E2 = -0.4432807940D+00 EUMP2 = -0.15451597316252D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.36D-03 Max=2.84D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=9.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.40D-04 Max=3.19D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=9.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.92D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.99D-06 Max=3.13D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.54D-07 Max=4.47D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.23D-08 Max=4.35D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.63D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.57D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.63D-11 Max=2.80D-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 -0.000083020 -0.003978531 -0.004399603 2 1 -0.000656311 0.004744744 0.003041689 3 1 -0.000309928 0.002436336 -0.002823523 4 1 0.000740366 -0.001564189 0.003471151 5 6 -0.001091304 -0.006093164 -0.004225983 6 1 0.002153209 0.006215535 0.003026398 7 1 -0.000019233 0.002258436 -0.002777594 8 8 -0.000692582 -0.004317931 0.004530043 9 1 -0.000041196 0.000298763 0.000157422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215535 RMS 0.003088911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005231566 RMS 0.002151670 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 --- 0.00380 0.01569 0.05088 0.06089 0.06452 Eigenvalues --- 0.11979 0.14577 0.15079 0.16150 0.17740 Eigenvalues --- 0.18271 0.27477 0.33446 0.34162 0.34459 Eigenvalues --- 0.35318 0.36012 0.36407 0.40154 0.53759 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13991680D-03 EMin= 3.79701730D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05769163 RMS(Int)= 0.00237627 Iteration 2 RMS(Cart)= 0.00225578 RMS(Int)= 0.00043514 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00043514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043514 Iteration 1 RMS(Cart)= 0.00004524 RMS(Int)= 0.00006030 Iteration 2 RMS(Cart)= 0.00002713 RMS(Int)= 0.00006715 Iteration 3 RMS(Cart)= 0.00001627 RMS(Int)= 0.00007662 Iteration 4 RMS(Cart)= 0.00000976 RMS(Int)= 0.00008359 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00008813 Iteration 6 RMS(Cart)= 0.00000351 RMS(Int)= 0.00009095 Iteration 7 RMS(Cart)= 0.00000211 RMS(Int)= 0.00009268 Iteration 8 RMS(Cart)= 0.00000126 RMS(Int)= 0.00009373 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00009436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00010 0.00000 -0.00025 -0.00025 2.06461 R2 2.06990 -0.00138 0.00000 -0.00087 -0.00087 2.06903 R3 2.06726 0.00128 0.00000 0.00091 0.00091 2.06817 R4 2.87375 0.00008 0.00000 -0.00180 -0.00180 2.87195 R5 2.07740 0.00067 0.00000 0.00127 0.00127 2.07867 R6 2.06341 0.00103 0.00000 0.00110 0.00110 2.06451 R7 2.70281 -0.00483 0.00000 -0.00552 -0.00552 2.69729 R8 1.83654 0.00030 0.00000 0.00035 0.00035 1.83688 A1 1.94043 -0.00288 0.00000 -0.04399 -0.04431 1.89611 A2 1.84705 0.00271 0.00000 0.04831 0.04722 1.89428 A3 1.91218 0.00096 0.00000 0.01364 0.01291 1.92509 A4 1.88198 0.00022 0.00000 -0.00102 -0.00088 1.88110 A5 1.96302 -0.00079 0.00000 -0.02900 -0.02910 1.93392 A6 1.91528 0.00000 0.00000 0.01731 0.01682 1.93210 A7 1.91487 0.00303 0.00000 0.01928 0.01806 1.93293 A8 1.90558 0.00115 0.00000 0.02215 0.02166 1.92724 A9 1.98190 -0.00143 0.00000 -0.02579 -0.02594 1.95596 A10 1.83067 0.00189 0.00000 0.04059 0.03964 1.87031 A11 1.98489 -0.00447 0.00000 -0.04461 -0.04463 1.94027 A12 1.83659 0.00017 0.00000 -0.00413 -0.00379 1.83281 A13 1.86728 0.00029 0.00000 0.00221 0.00221 1.86949 D1 -3.12399 -0.00523 0.00000 0.00000 0.00000 -3.12399 D2 -1.12673 -0.00069 0.00000 0.07119 0.07161 -1.05511 D3 0.91650 -0.00058 0.00000 0.06498 0.06505 0.98155 D4 0.99176 -0.00166 0.00000 0.06744 0.06715 1.05891 D5 2.98902 0.00289 0.00000 0.13862 0.13876 3.12778 D6 -1.25094 0.00300 0.00000 0.13242 0.13220 -1.11874 D7 -1.10315 -0.00142 0.00000 0.07581 0.07597 -1.02718 D8 0.89411 0.00312 0.00000 0.14700 0.14759 1.04170 D9 2.93734 0.00323 0.00000 0.14079 0.14102 3.07837 D10 1.12185 -0.00056 0.00000 -0.02127 -0.02065 1.10119 D11 -1.08442 0.00032 0.00000 0.01286 0.01204 -1.07238 D12 -3.07827 0.00017 0.00000 -0.01120 -0.01099 -3.08927 Item Value Threshold Converged? Maximum Force 0.004831 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.159883 0.001800 NO RMS Displacement 0.057921 0.001200 NO Predicted change in Energy=-1.187362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031360 0.000653 -0.066320 2 1 0 -0.548203 0.436319 -0.924643 3 1 0 -0.361792 0.517645 0.840489 4 1 0 -0.326705 -1.049522 0.021291 5 6 0 1.473576 0.122844 -0.239376 6 1 0 2.001838 -0.329753 0.612718 7 1 0 1.798210 -0.406775 -1.138069 8 8 0 1.882270 1.475697 -0.439568 9 1 0 1.650165 1.966892 0.366479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092543 0.000000 3 H 1.094883 1.776809 0.000000 4 H 1.094427 1.775267 1.768708 0.000000 5 C 1.519773 2.157649 2.165768 2.164117 0.000000 6 H 2.168906 3.074581 2.521251 2.507981 1.099985 7 H 2.159158 2.502401 3.071619 2.504496 1.092489 8 O 2.444800 2.687527 2.755399 3.386546 1.427347 9 H 2.623154 2.973629 2.524475 3.622971 1.949039 6 7 8 9 6 H 0.000000 7 H 1.764270 0.000000 8 O 2.093144 2.009645 0.000000 9 H 2.336425 2.814227 0.972037 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 1.208401 -0.243591 -0.021098 2 1 0 1.257927 -0.800530 -0.959722 3 1 0 1.268344 -0.953278 0.810479 4 1 0 2.079970 0.415626 0.038668 5 6 0 -0.079259 0.560740 0.047416 6 1 0 -0.128471 1.138653 0.982061 7 1 0 -0.126110 1.276247 -0.776834 8 8 0 -1.234667 -0.262172 -0.111223 9 1 0 -1.249176 -0.882235 0.637222 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0808156 9.2320083 8.1449240 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 81.5758484397 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) = -154.074143565 A.U. after 11 cycles Convg = 0.2459D-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 = 0.1627066286D-01 E2= -0.5386516771D-01 alpha-beta T2 = 0.1020031665D+00 E2= -0.3352257832D+00 beta-beta T2 = 0.1627066286D-01 E2= -0.5386516771D-01 ANorm= 0.1065149986D+01 E2 = -0.4429561186D+00 EUMP2 = -0.15451709968353D+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=9.33D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.86D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.95D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.21D-07 Max=4.77D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.59D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.15D-08 Max=4.37D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.38D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.06D-10 Max=2.65D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.78D-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 0.000087457 -0.001954720 0.000422173 2 1 0.000647456 0.000527209 0.000367696 3 1 -0.000218928 0.000350083 -0.000239035 4 1 -0.000347147 -0.000102704 0.000332078 5 6 -0.000523561 -0.000151377 -0.001139603 6 1 -0.000550717 0.000616979 0.000166416 7 1 -0.000045424 0.000153474 -0.000102610 8 8 0.000941989 0.000792127 0.000353748 9 1 0.000008876 -0.000231071 -0.000160863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954720 RMS 0.000589128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001365619 RMS 0.000458544 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= -1.13D-03 DEPred=-1.19D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.2061D+00 9.9188D-01 Trust test= 9.49D-01 RLast= 3.31D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.01588 0.05127 0.06029 0.06454 Eigenvalues --- 0.12087 0.14698 0.15124 0.16145 0.17823 Eigenvalues --- 0.18275 0.27689 0.33544 0.34129 0.34429 Eigenvalues --- 0.35330 0.35977 0.36400 0.40591 0.53805 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.08278300D-05 EMin= 3.79839726D-03 Quartic linear search produced a step of 0.05734. Iteration 1 RMS(Cart)= 0.00624455 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00003209 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002573 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00038 -0.00001 -0.00073 -0.00075 2.06386 R2 2.06903 0.00003 -0.00005 0.00036 0.00031 2.06934 R3 2.06817 0.00022 0.00005 0.00000 0.00005 2.06822 R4 2.87195 0.00003 -0.00010 0.00054 0.00044 2.87239 R5 2.07867 -0.00039 0.00007 -0.00126 -0.00118 2.07749 R6 2.06451 0.00000 0.00006 -0.00022 -0.00016 2.06435 R7 2.69729 0.00078 -0.00032 0.00243 0.00211 2.69940 R8 1.83688 -0.00025 0.00002 -0.00029 -0.00027 1.83661 A1 1.89611 -0.00007 -0.00254 -0.00312 -0.00570 1.89041 A2 1.89428 0.00036 0.00271 0.00104 0.00370 1.89797 A3 1.92509 -0.00097 0.00074 -0.00679 -0.00610 1.91899 A4 1.88110 -0.00024 -0.00005 0.00061 0.00055 1.88166 A5 1.93392 0.00017 -0.00167 0.00140 -0.00030 1.93362 A6 1.93210 0.00076 0.00096 0.00686 0.00779 1.93989 A7 1.93293 -0.00079 0.00104 -0.00631 -0.00534 1.92759 A8 1.92724 -0.00009 0.00124 0.00280 0.00402 1.93125 A9 1.95596 0.00137 -0.00149 0.00454 0.00303 1.95899 A10 1.87031 0.00046 0.00227 0.00142 0.00365 1.87396 A11 1.94027 -0.00059 -0.00256 -0.00197 -0.00454 1.93573 A12 1.83281 -0.00036 -0.00022 -0.00017 -0.00038 1.83243 A13 1.86949 -0.00023 0.00013 -0.00186 -0.00173 1.86777 D1 -3.12399 -0.00041 0.00000 0.00000 0.00000 -3.12399 D2 -1.05511 -0.00039 0.00411 -0.00043 0.00370 -1.05141 D3 0.98155 -0.00006 0.00373 0.00398 0.00772 0.98927 D4 1.05891 0.00021 0.00385 0.00745 0.01127 1.07018 D5 3.12778 0.00023 0.00796 0.00702 0.01498 -3.14043 D6 -1.11874 0.00056 0.00758 0.01142 0.01899 -1.09975 D7 -1.02718 -0.00010 0.00436 0.00131 0.00567 -1.02151 D8 1.04170 -0.00008 0.00846 0.00089 0.00937 1.05107 D9 3.07837 0.00025 0.00809 0.00529 0.01339 3.09175 D10 1.10119 -0.00029 -0.00118 -0.00211 -0.00326 1.09793 D11 -1.07238 0.00017 0.00069 0.00427 0.00491 -1.06747 D12 -3.08927 0.00011 -0.00063 0.00364 0.00302 -3.08625 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.017659 0.001800 NO RMS Displacement 0.006241 0.001200 NO Predicted change in Energy=-2.378478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031161 -0.003045 -0.065837 2 1 0 -0.545461 0.431417 -0.925791 3 1 0 -0.361737 0.524201 0.835198 4 1 0 -0.331001 -1.051196 0.030636 5 6 0 1.473195 0.122884 -0.243240 6 1 0 1.999545 -0.328257 0.609999 7 1 0 1.800371 -0.402796 -1.143223 8 8 0 1.883296 1.477442 -0.436874 9 1 0 1.650953 1.963349 0.372132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092146 0.000000 3 H 1.095049 1.772977 0.000000 4 H 1.094455 1.777326 1.769220 0.000000 5 C 1.520005 2.153147 2.165885 2.169930 0.000000 6 H 2.164783 3.068031 2.520526 2.507937 1.099359 7 H 2.162191 2.499224 3.073790 2.518157 1.092407 8 O 2.448399 2.689251 2.750820 3.393478 1.428463 9 H 2.624506 2.975845 2.517240 3.623844 1.948742 6 7 8 9 6 H 0.000000 7 H 1.766073 0.000000 8 O 2.090456 2.010249 0.000000 9 H 2.330141 2.813765 0.971895 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 1.210286 -0.242112 -0.021743 2 1 0 1.258212 -0.789527 -0.965577 3 1 0 1.262265 -0.965586 0.798632 4 1 0 2.085961 0.410337 0.051303 5 6 0 -0.078774 0.560351 0.047508 6 1 0 -0.127068 1.128994 0.987136 7 1 0 -0.128870 1.280452 -0.772429 8 8 0 -1.236404 -0.261367 -0.111169 9 1 0 -1.248343 -0.883165 0.635694 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1581624 9.2108368 8.1314643 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 81.5485975323 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) = -154.074138679 A.U. after 9 cycles Convg = 0.6248D-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 = 0.1627428040D-01 E2= -0.5386672078D-01 alpha-beta T2 = 0.1020241290D+00 E2= -0.3352488808D+00 beta-beta T2 = 0.1627428040D-01 E2= -0.5386672078D-01 ANorm= 0.1065163222D+01 E2 = -0.4429823223D+00 EUMP2 = -0.15451712100181D+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=9.39D-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=4.95D-06 Max=3.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-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=5.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.16D-10 Max=2.94D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-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 -0.000115806 -0.000162723 -0.000334231 2 1 -0.000046270 0.000142220 0.000017178 3 1 0.000099037 0.000025378 0.000007342 4 1 0.000179103 -0.000011703 0.000027511 5 6 0.000011061 -0.000096119 0.000223550 6 1 0.000077123 0.000049995 0.000061542 7 1 -0.000249091 -0.000005534 0.000023092 8 8 0.000039588 0.000094956 0.000052005 9 1 0.000005256 -0.000036471 -0.000077991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334231 RMS 0.000117481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000280197 RMS 0.000099289 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= -2.13D-05 DEPred=-2.38D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 3.70D-02 DXNew= 2.2061D+00 1.1106D-01 Trust test= 8.96D-01 RLast= 3.70D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00380 0.01558 0.05253 0.06021 0.06714 Eigenvalues --- 0.12061 0.14990 0.15340 0.16617 0.18176 Eigenvalues --- 0.18315 0.26790 0.33643 0.34264 0.34542 Eigenvalues --- 0.35357 0.35920 0.36265 0.40134 0.53647 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=-7.60403456D-07. DIIS coeffs: 0.90740 0.09260 Iteration 1 RMS(Cart)= 0.00085504 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06386 0.00006 0.00007 0.00006 0.00013 2.06398 R2 2.06934 -0.00001 -0.00003 0.00000 -0.00003 2.06931 R3 2.06822 -0.00004 0.00000 -0.00012 -0.00012 2.06810 R4 2.87239 -0.00015 -0.00004 -0.00003 -0.00007 2.87232 R5 2.07749 0.00006 0.00011 0.00001 0.00012 2.07761 R6 2.06435 -0.00009 0.00001 -0.00022 -0.00021 2.06414 R7 2.69940 0.00007 -0.00020 0.00028 0.00008 2.69949 R8 1.83661 -0.00008 0.00002 -0.00015 -0.00012 1.83649 A1 1.89041 0.00000 0.00053 -0.00032 0.00021 1.89062 A2 1.89797 0.00013 -0.00034 0.00132 0.00098 1.89895 A3 1.91899 0.00010 0.00056 0.00026 0.00083 1.91982 A4 1.88166 0.00014 -0.00005 0.00029 0.00024 1.88190 A5 1.93362 -0.00014 0.00003 -0.00097 -0.00094 1.93268 A6 1.93989 -0.00022 -0.00072 -0.00054 -0.00127 1.93863 A7 1.92759 0.00010 0.00049 0.00036 0.00086 1.92845 A8 1.93125 -0.00028 -0.00037 -0.00162 -0.00199 1.92927 A9 1.95899 0.00009 -0.00028 0.00067 0.00039 1.95938 A10 1.87396 0.00009 -0.00034 0.00080 0.00046 1.87442 A11 1.93573 -0.00008 0.00042 -0.00034 0.00008 1.93581 A12 1.83243 0.00008 0.00004 0.00009 0.00012 1.83255 A13 1.86777 0.00000 0.00016 -0.00012 0.00004 1.86781 D1 -3.12399 -0.00004 0.00000 0.00000 0.00000 -3.12399 D2 -1.05141 -0.00005 -0.00034 0.00020 -0.00014 -1.05155 D3 0.98927 -0.00007 -0.00071 -0.00032 -0.00103 0.98824 D4 1.07018 -0.00002 -0.00104 0.00085 -0.00019 1.06999 D5 -3.14043 -0.00003 -0.00139 0.00105 -0.00034 -3.14076 D6 -1.09975 -0.00005 -0.00176 0.00053 -0.00123 -1.10097 D7 -1.02151 0.00004 -0.00053 0.00148 0.00096 -1.02055 D8 1.05107 0.00004 -0.00087 0.00168 0.00081 1.05188 D9 3.09175 0.00001 -0.00124 0.00116 -0.00008 3.09167 D10 1.09793 0.00011 0.00030 -0.00112 -0.00082 1.09712 D11 -1.06747 -0.00002 -0.00046 -0.00183 -0.00229 -1.06976 D12 -3.08625 -0.00013 -0.00028 -0.00265 -0.00293 -3.08918 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002944 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-9.899778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031266 -0.002939 -0.066264 2 1 0 -0.545790 0.431891 -0.925984 3 1 0 -0.361364 0.523931 0.835146 4 1 0 -0.329839 -1.051381 0.030248 5 6 0 1.473179 0.122918 -0.242615 6 1 0 1.999784 -0.328571 0.610366 7 1 0 1.798813 -0.402937 -1.142920 8 8 0 1.883959 1.477267 -0.436600 9 1 0 1.650523 1.963821 0.371623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092213 0.000000 3 H 1.095033 1.773151 0.000000 4 H 1.094391 1.777951 1.769311 0.000000 5 C 1.519966 2.153763 2.165163 2.168941 0.000000 6 H 2.165417 3.068978 2.520378 2.507216 1.099423 7 H 2.160643 2.498232 3.072165 2.515545 1.092296 8 O 2.448723 2.689979 2.750938 3.393067 1.428507 9 H 2.624558 2.975632 2.517106 3.623508 1.948760 6 7 8 9 6 H 0.000000 7 H 1.766333 0.000000 8 O 2.090599 2.010299 0.000000 9 H 2.331104 2.813783 0.971829 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 1.210365 -0.242299 -0.021731 2 1 0 1.258573 -0.791029 -0.964865 3 1 0 1.261998 -0.964485 0.799778 4 1 0 2.085179 0.411206 0.051239 5 6 0 -0.078636 0.560188 0.047449 6 1 0 -0.127251 1.130148 0.986338 7 1 0 -0.127208 1.278812 -0.773727 8 8 0 -1.236656 -0.261090 -0.111059 9 1 0 -1.248422 -0.883273 0.635401 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1666420 9.2093726 8.1308445 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 81.5484064807 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) = -154.074141623 A.U. after 8 cycles Convg = 0.7108D-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 = 0.1627420323D-01 E2= -0.5386668015D-01 alpha-beta T2 = 0.1020224282D+00 E2= -0.3352470928D+00 beta-beta T2 = 0.1627420323D-01 E2= -0.5386668015D-01 ANorm= 0.1065162351D+01 E2 = -0.4429804531D+00 EUMP2 = -0.15451712207567D+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=9.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.14D-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=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.18D-08 Max=4.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.92D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-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 0.000020968 -0.000071203 -0.000027729 2 1 0.000031185 0.000075312 0.000040414 3 1 -0.000029582 0.000011452 0.000008455 4 1 0.000047694 -0.000014879 -0.000000293 5 6 -0.000045616 -0.000053205 -0.000056568 6 1 -0.000018303 0.000064732 0.000034566 7 1 -0.000030387 -0.000021387 -0.000005386 8 8 0.000028081 0.000018515 0.000019661 9 1 -0.000004040 -0.000009337 -0.000013122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075312 RMS 0.000036089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067186 RMS 0.000029348 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= -1.07D-06 DEPred=-9.90D-07 R= 1.08D+00 SS= 1.41D+00 RLast= 5.32D-03 DXNew= 2.2061D+00 1.5947D-02 Trust test= 1.08D+00 RLast= 5.32D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00373 0.01615 0.05354 0.06019 0.06850 Eigenvalues --- 0.11663 0.13626 0.15028 0.17563 0.17883 Eigenvalues --- 0.18792 0.25979 0.33392 0.33915 0.34565 Eigenvalues --- 0.34773 0.35854 0.36543 0.39711 0.53440 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=-5.49036654D-08. DIIS coeffs: 1.10962 -0.10310 -0.00652 Iteration 1 RMS(Cart)= 0.00036389 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06398 -0.00002 0.00001 -0.00004 -0.00003 2.06396 R2 2.06931 0.00002 0.00000 0.00003 0.00003 2.06934 R3 2.06810 0.00000 -0.00001 0.00000 -0.00001 2.06809 R4 2.87232 -0.00007 -0.00001 -0.00012 -0.00013 2.87219 R5 2.07761 -0.00001 0.00001 -0.00001 0.00000 2.07761 R6 2.06414 0.00001 -0.00002 0.00003 0.00001 2.06415 R7 2.69949 0.00001 0.00002 -0.00005 -0.00002 2.69946 R8 1.83649 -0.00001 -0.00002 -0.00001 -0.00002 1.83647 A1 1.89062 -0.00002 -0.00001 0.00003 0.00001 1.89063 A2 1.89895 0.00007 0.00013 0.00007 0.00020 1.89915 A3 1.91982 -0.00004 0.00005 -0.00026 -0.00021 1.91961 A4 1.88190 0.00001 0.00003 0.00011 0.00014 1.88204 A5 1.93268 0.00004 -0.00010 0.00050 0.00040 1.93308 A6 1.93863 -0.00006 -0.00009 -0.00044 -0.00053 1.93809 A7 1.92845 -0.00002 0.00006 -0.00013 -0.00007 1.92838 A8 1.92927 -0.00003 -0.00019 -0.00019 -0.00038 1.92888 A9 1.95938 0.00004 0.00006 0.00020 0.00026 1.95965 A10 1.87442 0.00004 0.00007 -0.00001 0.00006 1.87448 A11 1.93581 -0.00003 -0.00002 0.00000 -0.00002 1.93579 A12 1.83255 0.00001 0.00001 0.00013 0.00014 1.83270 A13 1.86781 -0.00001 -0.00001 -0.00004 -0.00004 1.86776 D1 -3.12399 -0.00004 0.00000 0.00000 0.00000 -3.12399 D2 -1.05155 -0.00003 0.00001 -0.00022 -0.00021 -1.05176 D3 0.98824 -0.00002 -0.00006 -0.00005 -0.00011 0.98812 D4 1.06999 -0.00002 0.00005 -0.00019 -0.00014 1.06985 D5 -3.14076 -0.00001 0.00006 -0.00041 -0.00035 -3.14111 D6 -1.10097 0.00001 -0.00001 -0.00024 -0.00025 -1.10122 D7 -1.02055 -0.00002 0.00014 -0.00037 -0.00023 -1.02078 D8 1.05188 -0.00001 0.00015 -0.00059 -0.00044 1.05144 D9 3.09167 0.00000 0.00008 -0.00042 -0.00035 3.09133 D10 1.09712 -0.00001 -0.00011 -0.00073 -0.00084 1.09627 D11 -1.06976 0.00001 -0.00022 -0.00072 -0.00093 -1.07069 D12 -3.08918 -0.00002 -0.00030 -0.00077 -0.00107 -3.09026 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-7.220080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(1,3) 1.095 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,5) 1.52 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4285 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3243 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8019 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 109.9977 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8248 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7346 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0752 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 110.4918 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5388 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2644 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3965 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9137 -DE/DX = 0.0 ! ! A12 A(7,5,8) 104.9974 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0174 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.9913 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.2496 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 56.6219 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.3057 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.9526 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -63.0812 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -58.4732 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 60.2685 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 177.1399 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.8603 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.2926 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -176.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01761583 RMS(Int)= 0.02355923 Iteration 2 RMS(Cart)= 0.00035777 RMS(Int)= 0.02355622 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.02355622 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02355622 Iteration 1 RMS(Cart)= 0.01055251 RMS(Int)= 0.01418067 Iteration 2 RMS(Cart)= 0.00633741 RMS(Int)= 0.01579059 Iteration 3 RMS(Cart)= 0.00381372 RMS(Int)= 0.01802436 Iteration 4 RMS(Cart)= 0.00229782 RMS(Int)= 0.01968001 Iteration 5 RMS(Cart)= 0.00138549 RMS(Int)= 0.02076295 Iteration 6 RMS(Cart)= 0.00083576 RMS(Int)= 0.02144207 Iteration 7 RMS(Cart)= 0.00050428 RMS(Int)= 0.02186032 Iteration 8 RMS(Cart)= 0.00030433 RMS(Int)= 0.02211562 Iteration 9 RMS(Cart)= 0.00018367 RMS(Int)= 0.02227073 Iteration 10 RMS(Cart)= 0.00011086 RMS(Int)= 0.02236471 Iteration 11 RMS(Cart)= 0.00006692 RMS(Int)= 0.02242156 Iteration 12 RMS(Cart)= 0.00004039 RMS(Int)= 0.02245593 Iteration 13 RMS(Cart)= 0.00002438 RMS(Int)= 0.02247669 Iteration 14 RMS(Cart)= 0.00001472 RMS(Int)= 0.02248923 Iteration 15 RMS(Cart)= 0.00000888 RMS(Int)= 0.02249680 Iteration 16 RMS(Cart)= 0.00000536 RMS(Int)= 0.02250137 Iteration 17 RMS(Cart)= 0.00000324 RMS(Int)= 0.02250413 Iteration 18 RMS(Cart)= 0.00000195 RMS(Int)= 0.02250580 Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.02250680 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.02250741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036184 0.016529 -0.054524 2 1 0 -0.551367 0.364611 -0.952932 3 1 0 -0.401387 0.524592 0.844237 4 1 0 -0.295451 -1.043275 0.031688 5 6 0 1.467475 0.151375 -0.230369 6 1 0 1.984323 -0.376220 0.584430 7 1 0 1.767170 -0.388047 -1.131703 8 8 0 1.905695 1.495612 -0.434496 9 1 0 1.697727 1.988824 0.376667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092571 0.000000 3 H 1.095112 1.810499 0.000000 4 H 1.094458 1.736984 1.769086 0.000000 5 C 1.519900 2.154829 2.187856 2.145640 0.000000 6 H 2.155218 3.056475 2.563313 2.438823 1.099721 7 H 2.139178 2.444190 3.072440 2.457074 1.092334 8 O 2.470416 2.754105 2.810812 3.392391 1.428523 9 H 2.661263 3.076415 2.601706 3.644914 1.948776 6 7 8 9 6 H 0.000000 7 H 1.729858 0.000000 8 O 2.132638 2.013320 0.000000 9 H 2.391387 2.815940 0.971851 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 1.214756 -0.252979 -0.017409 2 1 0 1.311145 -0.723234 -0.998878 3 1 0 1.304356 -0.984429 0.792668 4 1 0 2.064297 0.433119 0.055979 5 6 0 -0.078574 0.542089 0.055130 6 1 0 -0.078566 1.167353 0.959801 7 1 0 -0.097768 1.260567 -0.767437 8 8 0 -1.253803 -0.252380 -0.113196 9 1 0 -1.290129 -0.868996 0.637110 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7901800 9.0361467 8.0315173 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 81.3486425305 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) = -154.072283782 A.U. after 11 cycles Convg = 0.2361D-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 = 0.1630167103D-01 E2= -0.5390524363D-01 alpha-beta T2 = 0.1021996940D+00 E2= -0.3354782840D+00 beta-beta T2 = 0.1630167103D-01 E2= -0.5390524363D-01 ANorm= 0.1065271344D+01 E2 = -0.4432887713D+00 EUMP2 = -0.15451557255347D+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=2.74D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=8.87D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.93D-06 Max=3.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.36D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.87D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.02D-08 Max=4.10D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=5.23D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.14D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.72D-10 Max=2.43D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.37D-11 Max=2.55D-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 -0.000101601 -0.006591550 -0.004489115 2 1 -0.000855130 0.007116228 0.003397129 3 1 -0.000378134 0.002076421 -0.002958205 4 1 0.000723193 -0.001251610 0.003656015 5 6 -0.001156954 -0.007656751 -0.005921472 6 1 0.002357952 0.008000056 0.004539070 7 1 -0.000058419 0.002345168 -0.002712012 8 8 -0.000501599 -0.004294603 0.004327310 9 1 -0.000029308 0.000256642 0.000161281 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000056 RMS 0.003804232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006965346 RMS 0.002500159 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 --- 0.00373 0.01623 0.05344 0.06126 0.06839 Eigenvalues --- 0.11541 0.13700 0.15052 0.17693 0.17839 Eigenvalues --- 0.18729 0.25866 0.33405 0.33930 0.34573 Eigenvalues --- 0.34766 0.35861 0.36559 0.39694 0.53446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02844733D-03 EMin= 3.73156626D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05471694 RMS(Int)= 0.00215631 Iteration 2 RMS(Cart)= 0.00203977 RMS(Int)= 0.00036438 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00036438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036438 Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00004137 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00004607 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00005257 Iteration 4 RMS(Cart)= 0.00000672 RMS(Int)= 0.00005737 Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.00006049 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.00006244 Iteration 7 RMS(Cart)= 0.00000145 RMS(Int)= 0.00006363 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00006435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 -0.00012 0.00000 -0.00111 -0.00111 2.06355 R2 2.06946 -0.00134 0.00000 -0.00071 -0.00071 2.06875 R3 2.06823 0.00133 0.00000 0.00130 0.00130 2.06952 R4 2.87219 0.00044 0.00000 -0.00054 -0.00054 2.87165 R5 2.07817 0.00063 0.00000 0.00022 0.00022 2.07839 R6 2.06421 0.00106 0.00000 0.00113 0.00113 2.06534 R7 2.69952 -0.00460 0.00000 -0.00373 -0.00373 2.69579 R8 1.83653 0.00027 0.00000 -0.00015 -0.00015 1.83638 A1 1.94959 -0.00343 0.00000 -0.04244 -0.04290 1.90669 A2 1.83545 0.00337 0.00000 0.04740 0.04656 1.88201 A3 1.92101 0.00098 0.00000 0.00818 0.00750 1.92851 A4 1.88136 0.00016 0.00000 -0.00016 -0.00002 1.88135 A5 1.96461 -0.00105 0.00000 -0.02440 -0.02457 1.94003 A6 1.90645 0.00032 0.00000 0.01760 0.01725 1.92369 A7 1.91418 0.00336 0.00000 0.01605 0.01505 1.92923 A8 1.89978 0.00134 0.00000 0.01923 0.01887 1.91865 A9 1.98614 -0.00151 0.00000 -0.01820 -0.01838 1.96776 A10 1.81883 0.00249 0.00000 0.03925 0.03855 1.85738 A11 1.99670 -0.00526 0.00000 -0.04558 -0.04565 1.95105 A12 1.83653 0.00011 0.00000 -0.00277 -0.00251 1.83402 A13 1.86779 0.00025 0.00000 0.00002 0.00002 1.86780 D1 -2.94946 -0.00697 0.00000 0.00000 0.00000 -2.94946 D2 -0.96980 -0.00152 0.00000 0.06533 0.06568 -0.90412 D3 1.07206 -0.00141 0.00000 0.06366 0.06375 1.13582 D4 1.14653 -0.00244 0.00000 0.06754 0.06724 1.21377 D5 3.12618 0.00300 0.00000 0.13287 0.13292 -3.02408 D6 -1.11514 0.00311 0.00000 0.13121 0.13099 -0.98415 D7 -0.94261 -0.00219 0.00000 0.07140 0.07152 -0.87109 D8 1.03704 0.00325 0.00000 0.13673 0.13720 1.17424 D9 3.07890 0.00336 0.00000 0.13507 0.13527 -3.06901 D10 1.11982 -0.00075 0.00000 -0.02100 -0.02046 1.09936 D11 -1.09964 0.00058 0.00000 0.01359 0.01289 -1.08675 D12 -3.08509 0.00012 0.00000 -0.00936 -0.00921 -3.09429 Item Value Threshold Converged? Maximum Force 0.004604 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.156403 0.001800 NO RMS Displacement 0.054868 0.001200 NO Predicted change in Energy=-1.113999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033507 0.005689 -0.068493 2 1 0 -0.557674 0.334212 -0.968351 3 1 0 -0.379737 0.595418 0.786369 4 1 0 -0.304098 -1.039611 0.114453 5 6 0 1.469541 0.134879 -0.251186 6 1 0 2.002585 -0.372411 0.566228 7 1 0 1.776568 -0.361564 -1.175186 8 8 0 1.892768 1.489145 -0.399129 9 1 0 1.671554 1.948245 0.428295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091981 0.000000 3 H 1.094734 1.782956 0.000000 4 H 1.095145 1.767528 1.769325 0.000000 5 C 1.519613 2.159551 2.169896 2.158452 0.000000 6 H 2.165988 3.067438 2.580817 2.443367 1.099839 7 H 2.153141 2.444497 3.068088 2.540096 1.092930 8 O 2.453671 2.768131 2.714486 3.388893 1.426550 9 H 2.632025 3.086289 2.483174 3.595689 1.946998 6 7 8 9 6 H 0.000000 7 H 1.756053 0.000000 8 O 2.099849 2.010197 0.000000 9 H 2.348202 2.813787 0.971771 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 1.211178 -0.244972 -0.020896 2 1 0 1.342125 -0.673031 -1.016909 3 1 0 1.218674 -1.049510 0.721469 4 1 0 2.069760 0.404320 0.180597 5 6 0 -0.079487 0.554072 0.049345 6 1 0 -0.118755 1.142829 0.977498 7 1 0 -0.118472 1.271994 -0.773798 8 8 0 -1.240775 -0.258660 -0.111660 9 1 0 -1.257284 -0.881924 0.633730 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3646305 9.1683558 8.1093665 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 81.5247549740 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) = -154.073749075 A.U. after 11 cycles Convg = 0.2351D-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 = 0.1626790289D-01 E2= -0.5385930886D-01 alpha-beta T2 = 0.1020045399D+00 E2= -0.3352257915D+00 beta-beta T2 = 0.1626790289D-01 E2= -0.5385930886D-01 ANorm= 0.1065148039D+01 E2 = -0.4429444093D+00 EUMP2 = -0.15451669348409D+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=9.30D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.00D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.08D-07 Max=4.18D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.94D-08 Max=4.14D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=4.81D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-09 Max=1.24D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.74D-10 Max=2.22D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.40D-11 Max=3.26D-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 -0.000130833 -0.003463324 -0.000614211 2 1 -0.000166880 0.002730869 0.001078777 3 1 -0.000073606 0.000230502 -0.000399627 4 1 -0.000228260 0.000168047 0.000339697 5 6 0.000307047 -0.002675750 -0.002098468 6 1 -0.000027115 0.002561829 0.001576220 7 1 0.000128730 0.000491816 -0.000169991 8 8 0.000170904 -0.000078818 0.000290428 9 1 0.000020013 0.000034827 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463324 RMS 0.001255604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002388572 RMS 0.000689892 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= -1.12D-03 DEPred=-1.11D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.2061D+00 9.4923D-01 Trust test= 1.01D+00 RLast= 3.16D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01591 0.05383 0.06032 0.06839 Eigenvalues --- 0.11619 0.13779 0.15038 0.17610 0.17857 Eigenvalues --- 0.18760 0.25983 0.33444 0.33836 0.34531 Eigenvalues --- 0.34782 0.35874 0.36533 0.39703 0.53440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.36604940D-06 EMin= 3.73308523D-03 Quartic linear search produced a step of 0.12032. Iteration 1 RMS(Cart)= 0.00764888 RMS(Int)= 0.00006886 Iteration 2 RMS(Cart)= 0.00004329 RMS(Int)= 0.00005126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005126 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000742 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06355 0.00001 -0.00013 0.00023 0.00010 2.06365 R2 2.06875 -0.00016 -0.00009 0.00001 -0.00008 2.06867 R3 2.06952 -0.00005 0.00016 -0.00072 -0.00057 2.06896 R4 2.87165 0.00067 -0.00007 0.00196 0.00190 2.87355 R5 2.07839 -0.00002 0.00003 -0.00031 -0.00029 2.07811 R6 2.06534 -0.00004 0.00014 -0.00058 -0.00045 2.06489 R7 2.69579 -0.00001 -0.00045 0.00142 0.00097 2.69676 R8 1.83638 0.00001 -0.00002 0.00001 -0.00001 1.83637 A1 1.90669 -0.00095 -0.00516 -0.00145 -0.00668 1.90001 A2 1.88201 0.00072 0.00560 -0.00100 0.00448 1.88649 A3 1.92851 -0.00002 0.00090 -0.00084 -0.00004 1.92847 A4 1.88135 -0.00016 0.00000 -0.00023 -0.00021 1.88114 A5 1.94003 -0.00045 -0.00296 -0.00107 -0.00405 1.93598 A6 1.92369 0.00088 0.00208 0.00458 0.00660 1.93030 A7 1.92923 0.00012 0.00181 -0.00252 -0.00084 1.92839 A8 1.91865 0.00063 0.00227 0.00233 0.00455 1.92320 A9 1.96776 -0.00015 -0.00221 0.00054 -0.00170 1.96606 A10 1.85738 0.00080 0.00464 0.00070 0.00525 1.86263 A11 1.95105 -0.00102 -0.00549 0.00092 -0.00459 1.94647 A12 1.83402 -0.00030 -0.00030 -0.00181 -0.00208 1.83194 A13 1.86780 0.00007 0.00000 0.00016 0.00016 1.86796 D1 -2.94946 -0.00239 0.00000 0.00000 0.00000 -2.94946 D2 -0.90412 -0.00095 0.00790 0.00076 0.00871 -0.89541 D3 1.13582 -0.00101 0.00767 0.00035 0.00803 1.14385 D4 1.21377 -0.00087 0.00809 0.00313 0.01118 1.22495 D5 -3.02408 0.00057 0.01599 0.00389 0.01989 -3.00419 D6 -0.98415 0.00051 0.01576 0.00349 0.01921 -0.96493 D7 -0.87109 -0.00096 0.00861 0.00112 0.00975 -0.86134 D8 1.17424 0.00048 0.01651 0.00189 0.01846 1.19270 D9 -3.06901 0.00042 0.01628 0.00148 0.01778 -3.05122 D10 1.09936 -0.00042 -0.00246 0.00036 -0.00203 1.09733 D11 -1.08675 0.00036 0.00155 0.00258 0.00404 -1.08271 D12 -3.09429 0.00007 -0.00111 0.00233 0.00124 -3.09305 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.021840 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-1.762478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033332 0.002701 -0.069639 2 1 0 -0.558780 0.328946 -0.969643 3 1 0 -0.376556 0.604145 0.778192 4 1 0 -0.308623 -1.038750 0.126011 5 6 0 1.470391 0.132891 -0.254414 6 1 0 2.003906 -0.372433 0.563707 7 1 0 1.780250 -0.356167 -1.181122 8 8 0 1.891356 1.489186 -0.394979 9 1 0 1.669388 1.943480 0.434888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092034 0.000000 3 H 1.094694 1.778726 0.000000 4 H 1.094844 1.770206 1.768914 0.000000 5 C 1.520616 2.160445 2.167848 2.163875 0.000000 6 H 2.166146 3.067646 2.581919 2.446088 1.099687 7 H 2.157141 2.446459 3.068048 2.556933 1.092694 8 O 2.453550 2.771202 2.702416 3.391430 1.427062 9 H 2.630670 3.089362 2.469324 3.591883 1.947554 6 7 8 9 6 H 0.000000 7 H 1.759180 0.000000 8 O 2.096991 2.008903 0.000000 9 H 2.343490 2.812855 0.971768 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 1.211902 -0.243341 -0.021257 2 1 0 1.346649 -0.665751 -1.019231 3 1 0 1.207757 -1.057792 0.710185 4 1 0 2.073112 0.396807 0.196026 5 6 0 -0.079867 0.555862 0.048588 6 1 0 -0.121869 1.138929 0.980028 7 1 0 -0.124140 1.273782 -0.773975 8 8 0 -1.239938 -0.259713 -0.111344 9 1 0 -1.254215 -0.883401 0.633734 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3168538 9.1713413 8.1085492 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 81.5148528006 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) = -154.073777153 A.U. after 9 cycles Convg = 0.6266D-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 = 0.1626739697D-01 E2= -0.5385397682D-01 alpha-beta T2 = 0.1020129908D+00 E2= -0.3352260387D+00 beta-beta T2 = 0.1626739697D-01 E2= -0.5385397682D-01 ANorm= 0.1065151531D+01 E2 = -0.4429339924D+00 EUMP2 = -0.15451671114549D+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=1.75D-03 Max=9.37D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.40D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.89D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.07D-07 Max=4.22D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.48D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.96D-08 Max=4.17D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=4.73D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.13D-09 Max=1.23D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.78D-10 Max=2.35D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.46D-11 Max=3.33D-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 0.000022603 -0.002199220 -0.000724921 2 1 -0.000109582 0.002171807 0.000825984 3 1 0.000001861 -0.000008742 -0.000010136 4 1 0.000014739 0.000018135 -0.000009821 5 6 0.000088701 -0.001966625 -0.001294546 6 1 -0.000000051 0.001961634 0.001223631 7 1 0.000001654 0.000032095 0.000005773 8 8 -0.000029545 -0.000013012 -0.000010652 9 1 0.000009622 0.000003927 -0.000005312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199220 RMS 0.000895945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001800535 RMS 0.000496122 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= -1.77D-05 DEPred=-1.76D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 4.48D-02 DXNew= 2.2061D+00 1.3455D-01 Trust test= 1.00D+00 RLast= 4.48D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00373 0.01592 0.05373 0.06016 0.06862 Eigenvalues --- 0.11620 0.13782 0.15035 0.17622 0.17860 Eigenvalues --- 0.18766 0.26085 0.33207 0.33804 0.34516 Eigenvalues --- 0.34772 0.35867 0.36485 0.39699 0.53440 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=-2.84309472D-07. DIIS coeffs: 0.99892 0.00108 Iteration 1 RMS(Cart)= 0.00022488 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06365 0.00002 0.00000 0.00004 0.00004 2.06369 R2 2.06867 -0.00001 0.00000 -0.00004 -0.00004 2.06863 R3 2.06896 -0.00002 0.00000 -0.00006 -0.00006 2.06890 R4 2.87355 0.00008 0.00000 0.00023 0.00023 2.87378 R5 2.07811 0.00001 0.00000 0.00001 0.00001 2.07811 R6 2.06489 -0.00002 0.00000 -0.00005 -0.00005 2.06485 R7 2.69676 -0.00001 0.00000 0.00000 0.00000 2.69675 R8 1.83637 0.00000 0.00000 -0.00001 -0.00001 1.83637 A1 1.90001 -0.00063 0.00001 0.00000 0.00001 1.90002 A2 1.88649 0.00063 0.00000 0.00000 0.00000 1.88648 A3 1.92847 0.00002 0.00000 0.00007 0.00007 1.92854 A4 1.88114 0.00001 0.00000 0.00005 0.00005 1.88119 A5 1.93598 -0.00032 0.00000 0.00003 0.00004 1.93602 A6 1.93030 0.00031 -0.00001 -0.00015 -0.00016 1.93014 A7 1.92839 0.00018 0.00000 0.00018 0.00018 1.92857 A8 1.92320 0.00031 0.00000 -0.00001 -0.00001 1.92319 A9 1.96606 -0.00031 0.00000 -0.00014 -0.00014 1.96592 A10 1.86263 0.00055 -0.00001 0.00009 0.00008 1.86271 A11 1.94647 -0.00063 0.00000 0.00006 0.00007 1.94654 A12 1.83194 -0.00005 0.00000 -0.00019 -0.00019 1.83175 A13 1.86796 0.00002 0.00000 0.00012 0.00012 1.86809 D1 -2.94946 -0.00180 0.00000 0.00000 0.00000 -2.94945 D2 -0.89541 -0.00082 -0.00001 0.00021 0.00021 -0.89520 D3 1.14385 -0.00087 -0.00001 -0.00012 -0.00013 1.14372 D4 1.22495 -0.00081 -0.00001 -0.00007 -0.00008 1.22486 D5 -3.00419 0.00018 -0.00002 0.00014 0.00012 -3.00407 D6 -0.96493 0.00012 -0.00002 -0.00019 -0.00021 -0.96515 D7 -0.86134 -0.00081 -0.00001 -0.00005 -0.00006 -0.86141 D8 1.19270 0.00018 -0.00002 0.00016 0.00014 1.19284 D9 -3.05122 0.00012 -0.00002 -0.00017 -0.00019 -3.05142 D10 1.09733 -0.00022 0.00000 0.00095 0.00095 1.09828 D11 -1.08271 0.00028 0.00000 0.00077 0.00076 -1.08194 D12 -3.09305 -0.00005 0.00000 0.00074 0.00074 -3.09231 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.667610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5206 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4271 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8626 -DE/DX = -0.0006 ! ! A2 A(2,1,4) 108.0877 -DE/DX = 0.0006 ! ! A3 A(2,1,5) 110.4932 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7813 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9236 -DE/DX = -0.0003 ! ! A6 A(4,1,5) 110.5978 -DE/DX = 0.0003 ! ! A7 A(1,5,6) 110.4885 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.1914 -DE/DX = 0.0003 ! ! A9 A(1,5,8) 112.6469 -DE/DX = -0.0003 ! ! A10 A(6,5,7) 106.7206 -DE/DX = 0.0006 ! ! A11 A(6,5,8) 111.5243 -DE/DX = -0.0006 ! ! A12 A(7,5,8) 104.9626 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0264 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.9914 -DE/DX = -0.0018 ! ! D2 D(2,1,5,7) -51.3032 -DE/DX = -0.0008 ! ! D3 D(2,1,5,8) 65.5376 -DE/DX = -0.0009 ! ! D4 D(3,1,5,6) 70.1844 -DE/DX = -0.0008 ! ! D5 D(3,1,5,7) -172.1275 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) -55.2866 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -49.3513 -DE/DX = -0.0008 ! ! D8 D(4,1,5,7) 68.3369 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) -174.8223 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) 62.8725 -DE/DX = -0.0002 ! ! D11 D(6,5,8,9) -62.0345 -DE/DX = 0.0003 ! ! D12 D(7,5,8,9) -177.2187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01766651 RMS(Int)= 0.02355444 Iteration 2 RMS(Cart)= 0.00036718 RMS(Int)= 0.02355139 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.02355139 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02355139 Iteration 1 RMS(Cart)= 0.01056683 RMS(Int)= 0.01416999 Iteration 2 RMS(Cart)= 0.00633870 RMS(Int)= 0.01577880 Iteration 3 RMS(Cart)= 0.00381070 RMS(Int)= 0.01800988 Iteration 4 RMS(Cart)= 0.00229394 RMS(Int)= 0.01966233 Iteration 5 RMS(Cart)= 0.00138198 RMS(Int)= 0.02074236 Iteration 6 RMS(Cart)= 0.00083297 RMS(Int)= 0.02141914 Iteration 7 RMS(Cart)= 0.00050221 RMS(Int)= 0.02183563 Iteration 8 RMS(Cart)= 0.00030284 RMS(Int)= 0.02208967 Iteration 9 RMS(Cart)= 0.00018264 RMS(Int)= 0.02224389 Iteration 10 RMS(Cart)= 0.00011015 RMS(Int)= 0.02233726 Iteration 11 RMS(Cart)= 0.00006644 RMS(Int)= 0.02239370 Iteration 12 RMS(Cart)= 0.00004007 RMS(Int)= 0.02242779 Iteration 13 RMS(Cart)= 0.00002417 RMS(Int)= 0.02244837 Iteration 14 RMS(Cart)= 0.00001458 RMS(Int)= 0.02246079 Iteration 15 RMS(Cart)= 0.00000879 RMS(Int)= 0.02246829 Iteration 16 RMS(Cart)= 0.00000530 RMS(Int)= 0.02247281 Iteration 17 RMS(Cart)= 0.00000320 RMS(Int)= 0.02247553 Iteration 18 RMS(Cart)= 0.00000193 RMS(Int)= 0.02247718 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.02247817 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.02247877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038865 0.023220 -0.060967 2 1 0 -0.560693 0.259133 -0.991260 3 1 0 -0.418704 0.605476 0.784707 4 1 0 -0.276364 -1.029234 0.125311 5 6 0 1.464886 0.160726 -0.241174 6 1 0 1.985734 -0.418159 0.535732 7 1 0 1.750736 -0.341589 -1.168516 8 8 0 1.913787 1.506966 -0.391887 9 1 0 1.717483 1.967460 0.441055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092430 0.000000 3 H 1.094744 1.814985 0.000000 4 H 1.094881 1.728428 1.768428 0.000000 5 C 1.520740 2.162240 2.190466 2.140623 0.000000 6 H 2.156356 3.045443 2.625098 2.378854 1.099989 7 H 2.135984 2.394785 3.068955 2.501196 1.092701 8 O 2.474644 2.835381 2.763616 3.390659 1.427091 9 H 2.667744 3.187475 2.556637 3.613211 1.947699 6 7 8 9 6 H 0.000000 7 H 1.722077 0.000000 8 O 2.138167 2.011689 0.000000 9 H 2.402520 2.814877 0.971794 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 -1.215890 -0.254747 0.019107 2 1 0 -1.400884 -0.590732 1.041993 3 1 0 -1.250398 -1.080083 -0.699289 4 1 0 -2.052450 0.415803 -0.202923 5 6 0 0.079766 0.537724 -0.057801 6 1 0 0.073388 1.172170 -0.956363 7 1 0 0.095157 1.258390 0.763417 8 8 0 1.256900 -0.250416 0.114762 9 1 0 1.296732 -0.870088 -0.632769 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9506076 9.0030857 8.0079037 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 81.3181022395 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) = -154.071125850 A.U. after 13 cycles Convg = 0.7918D-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 = 0.1629382031D-01 E2= -0.5389260769D-01 alpha-beta T2 = 0.1022102305D+00 E2= -0.3354886106D+00 beta-beta T2 = 0.1629382031D-01 E2= -0.5389260769D-01 ANorm= 0.1065268920D+01 E2 = -0.4432738260D+00 EUMP2 = -0.15451439967598D+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=2.53D-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=3.38D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.39D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.94D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.20D-07 Max=3.86D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.84D-08 Max=3.78D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=4.50D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-09 Max=1.20D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.45D-10 Max=2.11D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.08D-11 Max=2.73D-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 -0.000031157 -0.009416683 -0.003810149 2 1 -0.001122063 0.009546826 0.003202789 3 1 -0.000407693 0.001730783 -0.003068774 4 1 0.000581509 -0.000880741 0.003843281 5 6 -0.001174957 -0.008966450 -0.008048025 6 1 0.002603657 0.009572063 0.006214650 7 1 -0.000008828 0.002497901 -0.002650350 8 8 -0.000419191 -0.004325295 0.004129811 9 1 -0.000021275 0.000241597 0.000186767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572063 RMS 0.004583325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008704358 RMS 0.002896006 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 --- 0.00373 0.01604 0.05355 0.06118 0.06854 Eigenvalues --- 0.11494 0.13854 0.15055 0.17735 0.17818 Eigenvalues --- 0.18702 0.25969 0.33226 0.33810 0.34520 Eigenvalues --- 0.34763 0.35872 0.36498 0.39680 0.53445 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09648116D-03 EMin= 3.72985211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05595273 RMS(Int)= 0.00226389 Iteration 2 RMS(Cart)= 0.00213767 RMS(Int)= 0.00040063 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00040063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040063 Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00005195 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00005785 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00006601 Iteration 4 RMS(Cart)= 0.00000840 RMS(Int)= 0.00007201 Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.00007592 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00007835 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00007984 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00008074 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00008128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00013 0.00000 -0.00085 -0.00085 2.06354 R2 2.06877 -0.00131 0.00000 -0.00117 -0.00117 2.06759 R3 2.06903 0.00137 0.00000 0.00082 0.00082 2.06984 R4 2.87378 0.00090 0.00000 0.00427 0.00427 2.87805 R5 2.07868 0.00058 0.00000 -0.00008 -0.00008 2.07860 R6 2.06490 0.00110 0.00000 0.00072 0.00072 2.06562 R7 2.69681 -0.00445 0.00000 -0.00308 -0.00308 2.69373 R8 1.83642 0.00028 0.00000 -0.00016 -0.00016 1.83626 A1 1.95761 -0.00390 0.00000 -0.04290 -0.04334 1.91427 A2 1.82229 0.00398 0.00000 0.04593 0.04497 1.86726 A3 1.93040 0.00094 0.00000 0.00957 0.00884 1.93924 A4 1.88028 0.00005 0.00000 -0.00097 -0.00080 1.87948 A5 1.96767 -0.00138 0.00000 -0.02499 -0.02514 1.94253 A6 1.89819 0.00085 0.00000 0.02081 0.02041 1.91860 A7 1.91446 0.00373 0.00000 0.01862 0.01756 1.93201 A8 1.89408 0.00168 0.00000 0.02184 0.02142 1.91549 A9 1.99200 -0.00179 0.00000 -0.01899 -0.01915 1.97285 A10 1.80659 0.00304 0.00000 0.03987 0.03899 1.84558 A11 2.00655 -0.00595 0.00000 -0.04659 -0.04661 1.95995 A12 1.83562 0.00003 0.00000 -0.00547 -0.00519 1.83044 A13 1.86811 0.00023 0.00000 0.00050 0.00050 1.86861 D1 -2.77492 -0.00870 0.00000 0.00000 0.00000 -2.77492 D2 -0.81263 -0.00233 0.00000 0.06796 0.06837 -0.74427 D3 1.22782 -0.00225 0.00000 0.06434 0.06445 1.29226 D4 1.30076 -0.00318 0.00000 0.06902 0.06869 1.36945 D5 -3.02013 0.00319 0.00000 0.13698 0.13705 -2.88308 D6 -0.97968 0.00327 0.00000 0.13336 0.13313 -0.84655 D7 -0.78337 -0.00295 0.00000 0.07189 0.07202 -0.71135 D8 1.17891 0.00342 0.00000 0.13985 0.14039 1.31930 D9 -3.06382 0.00351 0.00000 0.13623 0.13647 -2.92735 D10 1.12244 -0.00099 0.00000 -0.01432 -0.01375 1.10869 D11 -1.11183 0.00086 0.00000 0.02010 0.01937 -1.09246 D12 -3.08681 0.00010 0.00000 -0.00166 -0.00149 -3.08831 Item Value Threshold Converged? Maximum Force 0.004447 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.159867 0.001800 NO RMS Displacement 0.056058 0.001200 NO Predicted change in Energy=-1.153791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037571 0.010360 -0.073266 2 1 0 -0.571438 0.224630 -1.001432 3 1 0 -0.398720 0.671138 0.720491 4 1 0 -0.287981 -1.017657 0.209909 5 6 0 1.467626 0.144604 -0.262703 6 1 0 2.008681 -0.412091 0.516549 7 1 0 1.762564 -0.310916 -1.211565 8 8 0 1.899210 1.499842 -0.357577 9 1 0 1.695629 1.924091 0.492592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091979 0.000000 3 H 1.094124 1.787238 0.000000 4 H 1.095315 1.758116 1.767763 0.000000 5 C 1.522999 2.170233 2.174202 2.157862 0.000000 6 H 2.171058 3.060506 2.647746 2.394869 1.099947 7 H 2.153933 2.403858 3.060788 2.593224 1.093081 8 O 2.459778 2.853913 2.670105 3.382846 1.425460 9 H 2.643206 3.203103 2.451148 3.559284 1.946543 6 7 8 9 6 H 0.000000 7 H 1.748482 0.000000 8 O 2.105129 2.006692 0.000000 9 H 2.357185 2.811386 0.971710 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 -1.214425 -0.245220 0.020928 2 1 0 -1.437972 -0.541292 1.047956 3 1 0 -1.171500 -1.132825 -0.617367 4 1 0 -2.051081 0.372143 -0.323433 5 6 0 0.081995 0.550833 -0.050621 6 1 0 0.118654 1.152137 -0.970933 7 1 0 0.121299 1.267578 0.773732 8 8 0 1.243595 -0.259036 0.112888 9 1 0 1.266420 -0.879128 -0.634899 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4714596 9.1186713 8.0737658 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 81.4471494688 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) = -154.072694755 A.U. after 11 cycles Convg = 0.2384D-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 = 0.1625507489D-01 E2= -0.5382872187D-01 alpha-beta T2 = 0.1020260740D+00 E2= -0.3352213903D+00 beta-beta T2 = 0.1625507489D-01 E2= -0.5382872187D-01 ANorm= 0.1065146104D+01 E2 = -0.4428788341D+00 EUMP2 = -0.15451557358930D+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=2.44D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.25D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.34D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-06 Max=2.75D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.93D-07 Max=3.51D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-07 Max=1.46D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.78D-08 Max=3.84D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=4.73D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-09 Max=1.05D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-10 Max=1.85D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.09D-11 Max=2.83D-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 0.000485593 -0.005911685 -0.000417463 2 1 -0.000047463 0.004861511 0.001260328 3 1 -0.000085077 0.000328300 -0.000444896 4 1 -0.000177280 0.000075111 0.000453395 5 6 -0.000284556 -0.003855897 -0.004078380 6 1 -0.000151696 0.004118316 0.002965303 7 1 -0.000029818 0.000348170 -0.000240675 8 8 0.000289597 0.000020215 0.000500922 9 1 0.000000701 0.000015959 0.000001468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911685 RMS 0.002099496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003958321 RMS 0.001109257 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= -1.17D-03 DEPred=-1.15D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 2.2061D+00 9.6772D-01 Trust test= 1.02D+00 RLast= 3.23D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01533 0.05397 0.06016 0.06844 Eigenvalues --- 0.11602 0.13874 0.15045 0.17666 0.17853 Eigenvalues --- 0.18759 0.26130 0.33206 0.33813 0.34522 Eigenvalues --- 0.34755 0.35856 0.36491 0.39785 0.53442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32800723D-05 EMin= 3.73078519D-03 Quartic linear search produced a step of 0.14738. Iteration 1 RMS(Cart)= 0.00955169 RMS(Int)= 0.00009953 Iteration 2 RMS(Cart)= 0.00006898 RMS(Int)= 0.00006913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006913 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000910 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000993 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 -0.00009 -0.00013 0.00010 -0.00003 2.06351 R2 2.06759 -0.00010 -0.00017 0.00023 0.00005 2.06765 R3 2.06984 0.00009 0.00012 -0.00059 -0.00047 2.06938 R4 2.87805 -0.00001 0.00063 0.00001 0.00064 2.87869 R5 2.07860 -0.00006 -0.00001 -0.00032 -0.00033 2.07827 R6 2.06562 0.00006 0.00011 -0.00044 -0.00034 2.06529 R7 2.69373 0.00009 -0.00045 0.00163 0.00118 2.69491 R8 1.83626 0.00001 -0.00002 0.00000 -0.00002 1.83624 A1 1.91427 -0.00133 -0.00639 -0.00155 -0.00804 1.90623 A2 1.86726 0.00150 0.00663 0.00028 0.00675 1.87401 A3 1.93924 -0.00041 0.00130 -0.00305 -0.00188 1.93736 A4 1.87948 -0.00010 -0.00012 0.00071 0.00063 1.88011 A5 1.94253 -0.00071 -0.00371 -0.00087 -0.00462 1.93791 A6 1.91860 0.00115 0.00301 0.00465 0.00760 1.92619 A7 1.93201 0.00005 0.00259 -0.00423 -0.00182 1.93019 A8 1.91549 0.00069 0.00316 0.00124 0.00433 1.91982 A9 1.97285 -0.00020 -0.00282 0.00132 -0.00154 1.97131 A10 1.84558 0.00142 0.00575 0.00129 0.00690 1.85248 A11 1.95995 -0.00161 -0.00687 0.00076 -0.00613 1.95381 A12 1.83044 -0.00017 -0.00076 -0.00005 -0.00077 1.82967 A13 1.86861 0.00002 0.00007 -0.00034 -0.00027 1.86834 D1 -2.77492 -0.00396 0.00000 0.00000 0.00000 -2.77492 D2 -0.74427 -0.00178 0.01008 -0.00017 0.00997 -0.73430 D3 1.29226 -0.00167 0.00950 0.00139 0.01090 1.30316 D4 1.36945 -0.00146 0.01012 0.00477 0.01483 1.38428 D5 -2.88308 0.00072 0.02020 0.00459 0.02479 -2.85829 D6 -0.84655 0.00083 0.01962 0.00615 0.02573 -0.82082 D7 -0.71135 -0.00163 0.01061 0.00141 0.01205 -0.69931 D8 1.31930 0.00054 0.02069 0.00123 0.02201 1.34132 D9 -2.92735 0.00066 0.02011 0.00279 0.02295 -2.90440 D10 1.10869 -0.00069 -0.00203 -0.00113 -0.00306 1.10563 D11 -1.09246 0.00075 0.00285 0.00292 0.00566 -1.08681 D12 -3.08831 -0.00007 -0.00022 0.00107 0.00087 -3.08743 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.027778 0.001800 NO RMS Displacement 0.009548 0.001200 NO Predicted change in Energy=-2.550171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036846 0.006577 -0.074046 2 1 0 -0.571251 0.217860 -1.002571 3 1 0 -0.394911 0.681497 0.709178 4 1 0 -0.291789 -1.015665 0.224609 5 6 0 1.468060 0.142674 -0.267140 6 1 0 2.009836 -0.411559 0.513122 7 1 0 1.764704 -0.304734 -1.219120 8 8 0 1.897228 1.499986 -0.352209 9 1 0 1.692968 1.917367 0.501176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091965 0.000000 3 H 1.094151 1.782173 0.000000 4 H 1.095066 1.762286 1.767993 0.000000 5 C 1.523335 2.169170 2.171219 2.163477 0.000000 6 H 2.169910 3.058676 2.648777 2.397010 1.099774 7 H 2.157242 2.403473 3.058582 2.611310 1.092903 8 O 2.459326 2.856607 2.655254 3.384230 1.426085 9 H 2.640881 3.205661 2.435134 3.552242 1.946902 6 7 8 9 6 H 0.000000 7 H 1.752758 0.000000 8 O 2.101305 2.006517 0.000000 9 H 2.350414 2.811102 0.971697 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 -1.214885 -0.243478 0.021130 2 1 0 -1.442090 -0.530775 1.049831 3 1 0 -1.158078 -1.142612 -0.599754 4 1 0 -2.053011 0.360281 -0.342449 5 6 0 0.081909 0.552678 -0.049649 6 1 0 0.121469 1.146092 -0.974742 7 1 0 0.125395 1.270163 0.773615 8 8 0 1.242691 -0.259743 0.112443 9 1 0 1.262643 -0.880407 -0.634935 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4318009 9.1252965 8.0768522 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 81.4492296900 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) = -154.072739754 A.U. after 9 cycles Convg = 0.7036D-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 = 0.1625300547D-01 E2= -0.5382304072D-01 alpha-beta T2 = 0.1020228405D+00 E2= -0.3352135246D+00 beta-beta T2 = 0.1625300547D-01 E2= -0.5382304072D-01 ANorm= 0.1065142644D+01 E2 = -0.4428596060D+00 EUMP2 = -0.15451559935988D+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=9.35D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=2.84D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.32D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.75D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.94D-07 Max=3.45D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.81D-08 Max=3.90D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=4.84D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.08D-09 Max=1.02D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.58D-10 Max=1.97D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.18D-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 0.000231560 -0.004240387 -0.000680014 2 1 -0.000187041 0.004034695 0.001049721 3 1 -0.000020618 0.000006019 0.000003940 4 1 0.000032257 -0.000001085 0.000001013 5 6 -0.000061097 -0.003191492 -0.002774555 6 1 -0.000022684 0.003356819 0.002391626 7 1 -0.000012117 -0.000007178 0.000010167 8 8 0.000034180 0.000049038 0.000006592 9 1 0.000005559 -0.000006429 -0.000008489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240387 RMS 0.001619263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003199908 RMS 0.000880633 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= -2.58D-05 DEPred=-2.55D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 5.67D-02 DXNew= 2.2061D+00 1.7020D-01 Trust test= 1.01D+00 RLast= 5.67D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00373 0.01526 0.05384 0.06009 0.06840 Eigenvalues --- 0.11611 0.13876 0.15041 0.17676 0.17857 Eigenvalues --- 0.18773 0.26034 0.33196 0.33815 0.34524 Eigenvalues --- 0.34760 0.35858 0.36487 0.39781 0.53443 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=-8.50167967D-07. DIIS coeffs: 0.99339 0.00661 Iteration 1 RMS(Cart)= 0.00036612 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06351 -0.00002 0.00000 -0.00004 -0.00004 2.06348 R2 2.06765 0.00001 0.00000 0.00001 0.00001 2.06766 R3 2.06938 -0.00001 0.00000 -0.00003 -0.00003 2.06934 R4 2.87869 0.00001 0.00000 0.00009 0.00009 2.87878 R5 2.07827 -0.00001 0.00000 -0.00001 0.00000 2.07827 R6 2.06529 -0.00001 0.00000 -0.00004 -0.00004 2.06525 R7 2.69491 0.00005 -0.00001 0.00010 0.00009 2.69500 R8 1.83624 -0.00001 0.00000 -0.00002 -0.00002 1.83622 A1 1.90623 -0.00108 0.00005 0.00001 0.00006 1.90629 A2 1.87401 0.00117 -0.00004 0.00025 0.00020 1.87421 A3 1.93736 -0.00006 0.00001 -0.00034 -0.00033 1.93703 A4 1.88011 0.00001 0.00000 0.00014 0.00014 1.88025 A5 1.93791 -0.00054 0.00003 0.00025 0.00028 1.93819 A6 1.92619 0.00055 -0.00005 -0.00029 -0.00034 1.92585 A7 1.93019 0.00022 0.00001 -0.00020 -0.00019 1.93000 A8 1.91982 0.00052 -0.00003 -0.00016 -0.00019 1.91963 A9 1.97131 -0.00043 0.00001 0.00026 0.00027 1.97158 A10 1.85248 0.00102 -0.00005 0.00007 0.00002 1.85250 A11 1.95381 -0.00113 0.00004 -0.00001 0.00003 1.95384 A12 1.82967 -0.00008 0.00001 0.00006 0.00006 1.82973 A13 1.86834 0.00000 0.00000 -0.00001 -0.00001 1.86833 D1 -2.77492 -0.00320 0.00000 0.00000 0.00000 -2.77492 D2 -0.73430 -0.00151 -0.00007 -0.00014 -0.00021 -0.73451 D3 1.30316 -0.00154 -0.00007 -0.00002 -0.00009 1.30308 D4 1.38428 -0.00140 -0.00010 0.00005 -0.00005 1.38423 D5 -2.85829 0.00029 -0.00016 -0.00009 -0.00025 -2.85854 D6 -0.82082 0.00026 -0.00017 0.00004 -0.00014 -0.82096 D7 -0.69931 -0.00143 -0.00008 -0.00010 -0.00018 -0.69948 D8 1.34132 0.00026 -0.00015 -0.00024 -0.00038 1.34093 D9 -2.90440 0.00024 -0.00015 -0.00011 -0.00027 -2.90467 D10 1.10563 -0.00043 0.00002 0.00065 0.00067 1.10630 D11 -1.08681 0.00053 -0.00004 0.00074 0.00070 -1.08611 D12 -3.08743 -0.00009 -0.00001 0.00063 0.00062 -3.08681 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.747568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5233 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0998 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4261 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2188 -DE/DX = -0.0011 ! ! A2 A(2,1,4) 107.373 -DE/DX = 0.0012 ! ! A3 A(2,1,5) 111.0023 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 107.7225 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.034 -DE/DX = -0.0005 ! ! A6 A(4,1,5) 110.3628 -DE/DX = 0.0005 ! ! A7 A(1,5,6) 110.5919 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 109.9977 -DE/DX = 0.0005 ! ! A9 A(1,5,8) 112.9479 -DE/DX = -0.0004 ! ! A10 A(6,5,7) 106.1394 -DE/DX = 0.001 ! ! A11 A(6,5,8) 111.9452 -DE/DX = -0.0011 ! ! A12 A(7,5,8) 104.8322 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.048 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -158.9913 -DE/DX = -0.0032 ! ! D2 D(2,1,5,7) -42.0723 -DE/DX = -0.0015 ! ! D3 D(2,1,5,8) 74.6658 -DE/DX = -0.0015 ! ! D4 D(3,1,5,6) 79.3132 -DE/DX = -0.0014 ! ! D5 D(3,1,5,7) -163.7677 -DE/DX = 0.0003 ! ! D6 D(3,1,5,8) -47.0297 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -40.0673 -DE/DX = -0.0014 ! ! D8 D(4,1,5,7) 76.8518 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -166.4101 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 63.3478 -DE/DX = -0.0004 ! ! D11 D(6,5,8,9) -62.2694 -DE/DX = 0.0005 ! ! D12 D(7,5,8,9) -176.8969 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01765190 RMS(Int)= 0.02354359 Iteration 2 RMS(Cart)= 0.00037901 RMS(Int)= 0.02354051 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.02354051 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02354051 Iteration 1 RMS(Cart)= 0.01053719 RMS(Int)= 0.01414976 Iteration 2 RMS(Cart)= 0.00631086 RMS(Int)= 0.01575675 Iteration 3 RMS(Cart)= 0.00378865 RMS(Int)= 0.01798298 Iteration 4 RMS(Cart)= 0.00227772 RMS(Int)= 0.01962985 Iteration 5 RMS(Cart)= 0.00137054 RMS(Int)= 0.02070498 Iteration 6 RMS(Cart)= 0.00082510 RMS(Int)= 0.02137790 Iteration 7 RMS(Cart)= 0.00049689 RMS(Int)= 0.02179154 Iteration 8 RMS(Cart)= 0.00029929 RMS(Int)= 0.02204355 Iteration 9 RMS(Cart)= 0.00018029 RMS(Int)= 0.02219637 Iteration 10 RMS(Cart)= 0.00010861 RMS(Int)= 0.02228878 Iteration 11 RMS(Cart)= 0.00006544 RMS(Int)= 0.02234459 Iteration 12 RMS(Cart)= 0.00003942 RMS(Int)= 0.02237825 Iteration 13 RMS(Cart)= 0.00002375 RMS(Int)= 0.02239855 Iteration 14 RMS(Cart)= 0.00001431 RMS(Int)= 0.02241079 Iteration 15 RMS(Cart)= 0.00000862 RMS(Int)= 0.02241816 Iteration 16 RMS(Cart)= 0.00000519 RMS(Int)= 0.02242261 Iteration 17 RMS(Cart)= 0.00000313 RMS(Int)= 0.02242529 Iteration 18 RMS(Cart)= 0.00000189 RMS(Int)= 0.02242690 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.02242787 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.02242846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042857 0.028027 -0.068426 2 1 0 -0.568610 0.146895 -1.018485 3 1 0 -0.439065 0.683151 0.713349 4 1 0 -0.261470 -1.005169 0.221371 5 6 0 1.462622 0.170013 -0.253036 6 1 0 1.988542 -0.455414 0.483441 7 1 0 1.736905 -0.291043 -1.205220 8 8 0 1.921008 1.517164 -0.347984 9 1 0 1.740924 1.940377 0.507990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092318 0.000000 3 H 1.094231 1.817582 0.000000 4 H 1.095110 1.720124 1.767486 0.000000 5 C 1.523386 2.170794 2.193997 2.139768 0.000000 6 H 2.159827 3.026150 2.691182 2.330980 1.100068 7 H 2.135803 2.354157 3.060197 2.557076 1.092912 8 O 2.480413 2.919830 2.718814 3.383717 1.426165 9 H 2.677912 3.298583 2.524904 3.573230 1.946998 6 7 8 9 6 H 0.000000 7 H 1.715201 0.000000 8 O 2.141703 2.009567 0.000000 9 H 2.408678 2.813243 0.971716 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 -1.218626 -0.255595 0.021153 2 1 0 -1.496065 -0.451426 1.059341 3 1 0 -1.201545 -1.165931 -0.585756 4 1 0 -2.032565 0.376089 -0.349990 5 6 0 0.081503 0.534244 -0.059623 6 1 0 0.072148 1.176150 -0.952943 7 1 0 0.095910 1.256843 0.760194 8 8 0 1.259947 -0.249472 0.116463 9 1 0 1.305281 -0.867850 -0.631725 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0983412 8.9603623 7.9734319 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 81.2555775089 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) = -154.069445529 A.U. after 11 cycles Convg = 0.2387D-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 = 0.1627854987D-01 E2= -0.5386193885D-01 alpha-beta T2 = 0.1022354179D+00 E2= -0.3355020657D+00 beta-beta T2 = 0.1627854987D-01 E2= -0.5386193885D-01 ANorm= 0.1065266407D+01 E2 = -0.4432259434D+00 EUMP2 = -0.15451267147278D+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=2.36D-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=3.38D-04 Max=2.80D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.37D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.75D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-06 Max=2.79D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.08D-07 Max=4.09D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.44D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.72D-08 Max=3.58D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=4.80D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-09 Max=9.98D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.36D-10 Max=1.62D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.97D-11 Max=2.62D-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 0.000231034 -0.011981838 -0.002285976 2 1 -0.001391370 0.011576617 0.002383809 3 1 -0.000434523 0.001418502 -0.003169739 4 1 0.000394748 -0.000445162 0.004050620 5 6 -0.001277903 -0.009711612 -0.010364804 6 1 0.002819089 0.010616291 0.007783360 7 1 0.000064871 0.002688345 -0.002588964 8 8 -0.000383921 -0.004403186 0.003973907 9 1 -0.000022026 0.000242044 0.000217786 ------------------------------------------------------------------- Cartesian Forces: Max 0.011981838 RMS 0.005282637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010127467 RMS 0.003241554 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 --- 0.00373 0.01532 0.05362 0.06108 0.06835 Eigenvalues --- 0.11495 0.13942 0.15060 0.17730 0.17863 Eigenvalues --- 0.18709 0.25926 0.33213 0.33821 0.34528 Eigenvalues --- 0.34751 0.35862 0.36501 0.39765 0.53449 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.24743105D-03 EMin= 3.72774443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05877110 RMS(Int)= 0.00251296 Iteration 2 RMS(Cart)= 0.00239296 RMS(Int)= 0.00043884 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00043884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043884 Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00004902 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00005459 Iteration 3 RMS(Cart)= 0.00001314 RMS(Int)= 0.00006228 Iteration 4 RMS(Cart)= 0.00000787 RMS(Int)= 0.00006794 Iteration 5 RMS(Cart)= 0.00000472 RMS(Int)= 0.00007161 Iteration 6 RMS(Cart)= 0.00000283 RMS(Int)= 0.00007390 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00007530 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00007615 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00007666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06418 -0.00014 0.00000 -0.00124 -0.00124 2.06294 R2 2.06780 -0.00126 0.00000 -0.00103 -0.00103 2.06676 R3 2.06946 0.00141 0.00000 0.00064 0.00064 2.07010 R4 2.87878 0.00125 0.00000 0.00623 0.00623 2.88501 R5 2.07883 0.00052 0.00000 -0.00052 -0.00052 2.07831 R6 2.06530 0.00114 0.00000 0.00055 0.00055 2.06585 R7 2.69506 -0.00434 0.00000 -0.00174 -0.00174 2.69332 R8 1.83628 0.00030 0.00000 -0.00019 -0.00019 1.83609 A1 1.96273 -0.00422 0.00000 -0.04459 -0.04521 1.91752 A2 1.80981 0.00447 0.00000 0.04792 0.04692 1.85674 A3 1.93919 0.00082 0.00000 0.00698 0.00615 1.94534 A4 1.87917 -0.00009 0.00000 -0.00093 -0.00071 1.87846 A5 1.96992 -0.00166 0.00000 -0.02510 -0.02534 1.94458 A6 1.89366 0.00140 0.00000 0.02471 0.02431 1.91797 A7 1.91595 0.00403 0.00000 0.01780 0.01666 1.93260 A8 1.89049 0.00203 0.00000 0.02369 0.02327 1.91376 A9 1.99736 -0.00210 0.00000 -0.01770 -0.01790 1.97945 A10 1.79615 0.00347 0.00000 0.04143 0.04054 1.83669 A11 2.01302 -0.00645 0.00000 -0.04928 -0.04936 1.96365 A12 1.83363 -0.00003 0.00000 -0.00527 -0.00497 1.82866 A13 1.86836 0.00023 0.00000 -0.00030 -0.00030 1.86806 D1 -2.60039 -0.01013 0.00000 0.00000 0.00000 -2.60039 D2 -0.65149 -0.00298 0.00000 0.06981 0.07025 -0.58124 D3 1.38728 -0.00291 0.00000 0.06860 0.06872 1.45600 D4 1.45950 -0.00375 0.00000 0.07486 0.07445 1.53395 D5 -2.87479 0.00340 0.00000 0.14466 0.14470 -2.73008 D6 -0.83602 0.00347 0.00000 0.14346 0.14318 -0.69284 D7 -0.62162 -0.00355 0.00000 0.07500 0.07514 -0.54648 D8 1.32728 0.00359 0.00000 0.14481 0.14539 1.47267 D9 -2.91714 0.00367 0.00000 0.14360 0.14386 -2.77327 D10 1.13095 -0.00123 0.00000 -0.01465 -0.01402 1.11693 D11 -1.11675 0.00112 0.00000 0.02394 0.02314 -1.09361 D12 -3.08105 0.00008 0.00000 0.00118 0.00135 -3.07970 Item Value Threshold Converged? Maximum Force 0.004340 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.167978 0.001800 NO RMS Displacement 0.058838 0.001200 NO Predicted change in Energy=-1.248674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041822 0.012589 -0.078153 2 1 0 -0.580120 0.108053 -1.023060 3 1 0 -0.420637 0.744384 0.640958 4 1 0 -0.273932 -0.985042 0.310261 5 6 0 1.465147 0.154939 -0.276993 6 1 0 2.013894 -0.446942 0.462036 7 1 0 1.748101 -0.256345 -1.249552 8 8 0 1.906179 1.509749 -0.313063 9 1 0 1.721190 1.892615 0.560567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091663 0.000000 3 H 1.093684 1.788661 0.000000 4 H 1.095449 1.751100 1.766861 0.000000 5 C 1.526681 2.177598 2.178591 2.160745 0.000000 6 H 2.174613 3.040139 2.716287 2.355151 1.099795 7 H 2.155998 2.367425 3.046131 2.655680 1.093201 8 O 2.468071 2.941179 2.628690 3.371261 1.425244 9 H 2.655310 3.314901 2.431526 3.510566 1.945914 6 7 8 9 6 H 0.000000 7 H 1.742558 0.000000 8 O 2.107374 2.005265 0.000000 9 H 2.359854 2.809855 0.971616 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 -1.218914 -0.244704 0.021567 2 1 0 -1.535760 -0.397919 1.054940 3 1 0 -1.128868 -1.209061 -0.486421 4 1 0 -2.023266 0.314595 -0.468547 5 6 0 0.084000 0.547654 -0.051496 6 1 0 0.119505 1.154846 -0.967796 7 1 0 0.123737 1.266487 0.771177 8 8 0 1.247384 -0.258856 0.114035 9 1 0 1.275060 -0.875807 -0.636059 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6200078 9.0585511 8.0297419 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 81.3526512069 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) = -154.071168194 A.U. after 11 cycles Convg = 0.2460D-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 = 0.1623692928D-01 E2= -0.5378797591D-01 alpha-beta T2 = 0.1020548155D+00 E2= -0.3352260902D+00 beta-beta T2 = 0.1623692928D-01 E2= -0.5378797591D-01 ANorm= 0.1065142560D+01 E2 = -0.4428020420D+00 EUMP2 = -0.15451397023605D+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=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.75D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.62D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.88D-07 Max=3.57D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.48D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.72D-08 Max=3.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=4.93D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-09 Max=9.91D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-10 Max=2.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.08D-11 Max=2.57D-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 0.000682265 -0.007350045 0.000420328 2 1 -0.000451794 0.006222923 0.000781614 3 1 -0.000008638 0.000331620 -0.000618479 4 1 -0.000128962 0.000206545 0.000486711 5 6 -0.000145193 -0.004746969 -0.005404511 6 1 0.000034115 0.004945605 0.004033535 7 1 -0.000035897 0.000574883 -0.000291221 8 8 0.000022872 -0.000259533 0.000562661 9 1 0.000031232 0.000074971 0.000029363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007350045 RMS 0.002640816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005013388 RMS 0.001394211 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= -1.30D-03 DEPred=-1.25D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.2061D+00 1.0203D+00 Trust test= 1.04D+00 RLast= 3.40D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01433 0.05397 0.06000 0.06826 Eigenvalues --- 0.11591 0.13984 0.15053 0.17687 0.17878 Eigenvalues --- 0.18735 0.26025 0.33183 0.33811 0.34518 Eigenvalues --- 0.34757 0.35864 0.36480 0.39763 0.53440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15575888D-05 EMin= 3.72830829D-03 Quartic linear search produced a step of 0.20097. Iteration 1 RMS(Cart)= 0.01312155 RMS(Int)= 0.00017281 Iteration 2 RMS(Cart)= 0.00012880 RMS(Int)= 0.00010949 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010949 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001216 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001326 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06294 0.00009 -0.00025 0.00064 0.00039 2.06334 R2 2.06676 -0.00018 -0.00021 0.00012 -0.00009 2.06667 R3 2.07010 0.00001 0.00013 -0.00099 -0.00086 2.06924 R4 2.88501 0.00010 0.00125 0.00005 0.00130 2.88631 R5 2.07831 0.00002 -0.00010 -0.00018 -0.00028 2.07803 R6 2.06585 0.00003 0.00011 -0.00064 -0.00053 2.06532 R7 2.69332 -0.00017 -0.00035 0.00150 0.00115 2.69447 R8 1.83609 0.00005 -0.00004 0.00006 0.00002 1.83611 A1 1.91752 -0.00170 -0.00909 -0.00151 -0.01078 1.90674 A2 1.85674 0.00181 0.00943 -0.00029 0.00890 1.86564 A3 1.94534 -0.00020 0.00124 -0.00212 -0.00111 1.94423 A4 1.87846 -0.00002 -0.00014 0.00138 0.00130 1.87976 A5 1.94458 -0.00104 -0.00509 -0.00166 -0.00682 1.93776 A6 1.91797 0.00129 0.00489 0.00442 0.00921 1.92719 A7 1.93260 0.00036 0.00335 -0.00397 -0.00090 1.93171 A8 1.91376 0.00096 0.00468 0.00145 0.00603 1.91979 A9 1.97945 -0.00073 -0.00360 -0.00015 -0.00381 1.97565 A10 1.83669 0.00173 0.00815 0.00179 0.00974 1.84644 A11 1.96365 -0.00190 -0.00992 0.00203 -0.00793 1.95572 A12 1.82866 -0.00016 -0.00100 -0.00074 -0.00167 1.82700 A13 1.86806 0.00013 -0.00006 0.00038 0.00032 1.86838 D1 -2.60039 -0.00501 0.00000 0.00000 0.00000 -2.60039 D2 -0.58124 -0.00213 0.01412 0.00074 0.01496 -0.56628 D3 1.45600 -0.00215 0.01381 0.00068 0.01451 1.47051 D4 1.53395 -0.00191 0.01496 0.00469 0.01954 1.55349 D5 -2.73008 0.00097 0.02908 0.00543 0.03450 -2.69558 D6 -0.69284 0.00095 0.02877 0.00537 0.03406 -0.65879 D7 -0.54648 -0.00207 0.01510 0.00114 0.01628 -0.53020 D8 1.47267 0.00081 0.02922 0.00188 0.03124 1.50391 D9 -2.77327 0.00079 0.02891 0.00182 0.03079 -2.74248 D10 1.11693 -0.00079 -0.00282 0.00299 0.00031 1.11724 D11 -1.09361 0.00093 0.00465 0.00684 0.01131 -1.08229 D12 -3.07970 -0.00012 0.00027 0.00419 0.00450 -3.07520 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.036855 0.001800 NO RMS Displacement 0.013117 0.001200 NO Predicted change in Energy=-4.134668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041063 0.007626 -0.078945 2 1 0 -0.581252 0.098279 -1.023488 3 1 0 -0.415619 0.757079 0.623955 4 1 0 -0.278318 -0.980139 0.329764 5 6 0 1.465742 0.152132 -0.282707 6 1 0 2.016804 -0.445814 0.457570 7 1 0 1.750805 -0.247196 -1.259310 8 8 0 1.901683 1.509505 -0.306128 9 1 0 1.719219 1.882529 0.572289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091872 0.000000 3 H 1.093636 1.781998 0.000000 4 H 1.094994 1.756714 1.767293 0.000000 5 C 1.527371 2.177577 2.174285 2.167695 0.000000 6 H 2.174460 3.039649 2.718698 2.359963 1.099645 7 H 2.160784 2.369274 3.041160 2.679497 1.092921 8 O 2.466073 2.944678 2.607890 3.369731 1.425853 9 H 2.652915 3.319972 2.413885 3.499120 1.946675 6 7 8 9 6 H 0.000000 7 H 1.748680 0.000000 8 O 2.102323 2.004326 0.000000 9 H 2.350085 2.809178 0.971625 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 -1.219171 -0.242412 0.021225 2 1 0 -1.542481 -0.385553 1.054261 3 1 0 -1.111641 -1.217912 -0.461349 4 1 0 -2.022676 0.296158 -0.491936 5 6 0 0.084139 0.550801 -0.049908 6 1 0 0.124884 1.148899 -0.971774 7 1 0 0.130023 1.268822 0.772782 8 8 0 1.245105 -0.260673 0.113570 9 1 0 1.271244 -0.875365 -0.638445 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5223765 9.0747822 8.0391012 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 81.3621663687 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) = -154.071252952 A.U. after 9 cycles Convg = 0.9127D-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 = 0.1623211455D-01 E2= -0.5377762590D-01 alpha-beta T2 = 0.1020425626D+00 E2= -0.3352039690D+00 beta-beta T2 = 0.1623211455D-01 E2= -0.5377762590D-01 ANorm= 0.1065132288D+01 E2 = -0.4427592208D+00 EUMP2 = -0.15451401217258D+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=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=2.78D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.59D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.69D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.79D-06 Max=2.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.88D-07 Max=3.69D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.79D-08 Max=3.74D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=5.18D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.10D-09 Max=1.10D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.66D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.22D-11 Max=2.88D-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 0.000394776 -0.005354462 -0.000050885 2 1 -0.000377006 0.005025153 0.000687499 3 1 0.000022054 0.000002048 -0.000010224 4 1 0.000023518 -0.000007202 -0.000018907 5 6 -0.000101178 -0.003660841 -0.003757829 6 1 0.000034221 0.003924297 0.003142418 7 1 -0.000025845 0.000005937 0.000022517 8 8 0.000015974 0.000075395 -0.000000621 9 1 0.000013485 -0.000010325 -0.000013969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005354462 RMS 0.001995497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003911277 RMS 0.001075337 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= -4.19D-05 DEPred=-4.13D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 7.78D-02 DXNew= 2.2061D+00 2.3335D-01 Trust test= 1.01D+00 RLast= 7.78D-02 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00372 0.01413 0.05384 0.05987 0.06831 Eigenvalues --- 0.11610 0.13976 0.15047 0.17712 0.17880 Eigenvalues --- 0.18744 0.26037 0.33166 0.33818 0.34518 Eigenvalues --- 0.34767 0.35865 0.36466 0.39801 0.53445 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=-1.23974868D-06. DIIS coeffs: 0.98885 0.01115 Iteration 1 RMS(Cart)= 0.00051503 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06334 0.00001 0.00000 0.00003 0.00002 2.06336 R2 2.06667 -0.00001 0.00000 -0.00005 -0.00005 2.06662 R3 2.06924 -0.00001 0.00001 -0.00003 -0.00002 2.06921 R4 2.88631 0.00005 -0.00001 0.00021 0.00020 2.88651 R5 2.07803 0.00000 0.00000 -0.00002 -0.00001 2.07801 R6 2.06532 -0.00003 0.00001 -0.00008 -0.00007 2.06525 R7 2.69447 0.00007 -0.00001 0.00018 0.00017 2.69464 R8 1.83611 -0.00002 0.00000 -0.00003 -0.00003 1.83608 A1 1.90674 -0.00130 0.00012 0.00004 0.00016 1.90690 A2 1.86564 0.00139 -0.00010 0.00015 0.00005 1.86568 A3 1.94423 -0.00003 0.00001 -0.00018 -0.00017 1.94406 A4 1.87976 0.00004 -0.00001 0.00029 0.00028 1.88004 A5 1.93776 -0.00073 0.00008 -0.00008 0.00000 1.93776 A6 1.92719 0.00069 -0.00010 -0.00019 -0.00029 1.92689 A7 1.93171 0.00031 0.00001 -0.00007 -0.00006 1.93165 A8 1.91979 0.00063 -0.00007 -0.00021 -0.00027 1.91952 A9 1.97565 -0.00057 0.00004 0.00011 0.00015 1.97580 A10 1.84644 0.00124 -0.00011 0.00016 0.00005 1.84648 A11 1.95572 -0.00135 0.00009 0.00002 0.00011 1.95583 A12 1.82700 -0.00009 0.00002 -0.00001 0.00000 1.82700 A13 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 D1 -2.60039 -0.00391 0.00000 0.00000 0.00000 -2.60039 D2 -0.56628 -0.00184 -0.00017 0.00002 -0.00014 -0.56642 D3 1.47051 -0.00189 -0.00016 -0.00006 -0.00022 1.47029 D4 1.55349 -0.00171 -0.00022 0.00013 -0.00009 1.55341 D5 -2.69558 0.00036 -0.00038 0.00016 -0.00023 -2.69581 D6 -0.65879 0.00031 -0.00038 0.00007 -0.00031 -0.65910 D7 -0.53020 -0.00174 -0.00018 -0.00006 -0.00024 -0.53044 D8 1.50391 0.00033 -0.00035 -0.00003 -0.00038 1.50353 D9 -2.74248 0.00028 -0.00034 -0.00012 -0.00046 -2.74295 D10 1.11724 -0.00051 0.00000 0.00179 0.00179 1.11903 D11 -1.08229 0.00065 -0.00013 0.00178 0.00165 -1.08064 D12 -3.07520 -0.00012 -0.00005 0.00159 0.00154 -3.07366 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-4.720190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041301 0.007538 -0.078955 2 1 0 -0.581268 0.098087 -1.023649 3 1 0 -0.416023 0.756880 0.623933 4 1 0 -0.278130 -0.980405 0.329537 5 6 0 1.465600 0.152304 -0.282600 6 1 0 2.016638 -0.445535 0.457772 7 1 0 1.750547 -0.247200 -1.259121 8 8 0 1.901502 1.509777 -0.306355 9 1 0 1.720434 1.882555 0.572438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091884 0.000000 3 H 1.093610 1.782089 0.000000 4 H 1.094981 1.756744 1.767439 0.000000 5 C 1.527475 2.177559 2.174355 2.167565 0.000000 6 H 2.174503 3.039613 2.718686 2.359765 1.099638 7 H 2.160649 2.368972 3.041068 2.678984 1.092882 8 O 2.466357 2.944745 2.608297 3.369890 1.425941 9 H 2.653999 3.321092 2.415418 3.499971 1.946741 6 7 8 9 6 H 0.000000 7 H 1.748675 0.000000 8 O 2.102473 2.004375 0.000000 9 H 2.349657 2.809159 0.971610 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 -1.219341 -0.242501 0.021159 2 1 0 -1.542476 -0.385721 1.054252 3 1 0 -1.111906 -1.217860 -0.461662 4 1 0 -2.022682 0.296546 -0.491730 5 6 0 0.084095 0.550711 -0.049886 6 1 0 0.124776 1.148948 -0.971658 7 1 0 0.129714 1.268563 0.772914 8 8 0 1.245213 -0.260683 0.113679 9 1 0 1.272351 -0.874273 -0.639181 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5260438 9.0725236 8.0378445 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 81.3581770771 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) = -154.071251212 A.U. after 7 cycles Convg = 0.5837D-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 = 0.1623238752D-01 E2= -0.5377739842D-01 alpha-beta T2 = 0.1020452690D+00 E2= -0.3352062143D+00 beta-beta T2 = 0.1623238752D-01 E2= -0.5377739842D-01 ANorm= 0.1065133815D+01 E2 = -0.4427610111D+00 EUMP2 = -0.15451401222318D+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=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.78D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.60D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.69D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.79D-06 Max=2.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-07 Max=3.69D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.50D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.79D-08 Max=3.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=5.17D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.11D-09 Max=1.11D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.68D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.25D-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 0.000488097 -0.005338493 -0.000080248 2 1 -0.000385280 0.005028160 0.000704660 3 1 0.000007083 0.000001036 -0.000001858 4 1 -0.000001127 -0.000003425 -0.000004717 5 6 -0.000152083 -0.003625481 -0.003763252 6 1 0.000044770 0.003938257 0.003141898 7 1 -0.000000270 0.000000803 0.000002887 8 8 -0.000000246 0.000002232 0.000003622 9 1 -0.000000945 -0.000003090 -0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005338493 RMS 0.001994292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003926847 RMS 0.001079466 Search for a local minimum. Step number 4 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 4 DE= -5.06D-08 DEPred=-4.72D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.06D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00388 0.01409 0.05293 0.05968 0.06979 Eigenvalues --- 0.11617 0.13886 0.14690 0.17455 0.17862 Eigenvalues --- 0.18745 0.26261 0.32851 0.33765 0.34506 Eigenvalues --- 0.34801 0.35880 0.36432 0.40186 0.53280 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=-1.21665453D-06. DIIS coeffs: 0.99819 0.00206 -0.00025 Iteration 1 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R2 2.06662 0.00000 0.00000 -0.00001 -0.00001 2.06661 R3 2.06921 0.00000 0.00000 0.00000 0.00000 2.06922 R4 2.88651 0.00000 0.00000 0.00002 0.00002 2.88653 R5 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R6 2.06525 0.00000 0.00000 -0.00001 -0.00001 2.06524 R7 2.69464 0.00000 0.00000 0.00000 0.00000 2.69464 R8 1.83608 0.00000 0.00000 0.00000 0.00000 1.83607 A1 1.90690 -0.00131 0.00000 0.00004 0.00004 1.90694 A2 1.86568 0.00138 0.00000 -0.00003 -0.00003 1.86565 A3 1.94406 -0.00002 0.00000 -0.00002 -0.00002 1.94404 A4 1.88004 0.00001 0.00000 0.00005 0.00005 1.88009 A5 1.93776 -0.00073 0.00000 -0.00004 -0.00004 1.93772 A6 1.92689 0.00073 0.00000 0.00001 0.00001 1.92690 A7 1.93165 0.00032 0.00000 -0.00001 -0.00001 1.93164 A8 1.91952 0.00066 0.00000 0.00001 0.00002 1.91954 A9 1.97580 -0.00061 0.00000 -0.00001 -0.00001 1.97578 A10 1.84648 0.00122 0.00000 0.00001 0.00001 1.84649 A11 1.95583 -0.00136 0.00000 -0.00001 -0.00001 1.95583 A12 1.82700 -0.00009 0.00000 0.00001 0.00001 1.82701 A13 1.86838 0.00000 0.00000 -0.00002 -0.00002 1.86836 D1 -2.60039 -0.00393 0.00000 0.00000 0.00000 -2.60039 D2 -0.56642 -0.00184 0.00000 0.00001 0.00002 -0.56641 D3 1.47029 -0.00189 0.00000 0.00002 0.00003 1.47032 D4 1.55341 -0.00172 0.00001 -0.00001 0.00000 1.55340 D5 -2.69581 0.00037 0.00001 0.00000 0.00001 -2.69580 D6 -0.65910 0.00032 0.00001 0.00002 0.00003 -0.65907 D7 -0.53044 -0.00174 0.00000 -0.00006 -0.00005 -0.53049 D8 1.50353 0.00034 0.00001 -0.00004 -0.00003 1.50349 D9 -2.74295 0.00030 0.00001 -0.00003 -0.00002 -2.74297 D10 1.11903 -0.00053 0.00000 -0.00012 -0.00013 1.11890 D11 -1.08064 0.00064 0.00000 -0.00010 -0.00010 -1.08074 D12 -3.07366 -0.00011 0.00000 -0.00011 -0.00011 -3.07376 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.718680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.095 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5275 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4259 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2573 -DE/DX = -0.0013 ! ! A2 A(2,1,4) 106.8958 -DE/DX = 0.0014 ! ! A3 A(2,1,5) 111.3865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7183 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0253 -DE/DX = -0.0007 ! ! A6 A(4,1,5) 110.4029 -DE/DX = 0.0007 ! ! A7 A(1,5,6) 110.6752 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 109.9804 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 113.205 -DE/DX = -0.0006 ! ! A10 A(6,5,7) 105.7957 -DE/DX = 0.0012 ! ! A11 A(6,5,8) 112.0611 -DE/DX = -0.0014 ! ! A12 A(7,5,8) 104.6794 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0503 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -148.9914 -DE/DX = -0.0039 ! ! D2 D(2,1,5,7) -32.4537 -DE/DX = -0.0018 ! ! D3 D(2,1,5,8) 84.2414 -DE/DX = -0.0019 ! ! D4 D(3,1,5,6) 89.0037 -DE/DX = -0.0017 ! ! D5 D(3,1,5,7) -154.4586 -DE/DX = 0.0004 ! ! D6 D(3,1,5,8) -37.7636 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -30.392 -DE/DX = -0.0017 ! ! D8 D(4,1,5,7) 86.1458 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -157.1592 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 64.1157 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -61.916 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -176.1075 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01756428 RMS(Int)= 0.02353044 Iteration 2 RMS(Cart)= 0.00039324 RMS(Int)= 0.02352732 Iteration 3 RMS(Cart)= 0.00001343 RMS(Int)= 0.02352732 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.02352732 Iteration 1 RMS(Cart)= 0.01046186 RMS(Int)= 0.01412570 Iteration 2 RMS(Cart)= 0.00625480 RMS(Int)= 0.01573064 Iteration 3 RMS(Cart)= 0.00374932 RMS(Int)= 0.01795123 Iteration 4 RMS(Cart)= 0.00225099 RMS(Int)= 0.01959174 Iteration 5 RMS(Cart)= 0.00135271 RMS(Int)= 0.02066136 Iteration 6 RMS(Cart)= 0.00081336 RMS(Int)= 0.02133001 Iteration 7 RMS(Cart)= 0.00048922 RMS(Int)= 0.02174052 Iteration 8 RMS(Cart)= 0.00029432 RMS(Int)= 0.02199033 Iteration 9 RMS(Cart)= 0.00017709 RMS(Int)= 0.02214162 Iteration 10 RMS(Cart)= 0.00010656 RMS(Int)= 0.02223301 Iteration 11 RMS(Cart)= 0.00006412 RMS(Int)= 0.02228813 Iteration 12 RMS(Cart)= 0.00003859 RMS(Int)= 0.02232135 Iteration 13 RMS(Cart)= 0.00002322 RMS(Int)= 0.02234135 Iteration 14 RMS(Cart)= 0.00001397 RMS(Int)= 0.02235339 Iteration 15 RMS(Cart)= 0.00000841 RMS(Int)= 0.02236064 Iteration 16 RMS(Cart)= 0.00000506 RMS(Int)= 0.02236501 Iteration 17 RMS(Cart)= 0.00000305 RMS(Int)= 0.02236763 Iteration 18 RMS(Cart)= 0.00000183 RMS(Int)= 0.02236921 Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.02237017 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.02237074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047640 0.029712 -0.076669 2 1 0 -0.574170 0.027042 -1.033631 3 1 0 -0.460841 0.759257 0.625589 4 1 0 -0.251110 -0.968941 0.323823 5 6 0 1.460527 0.178698 -0.267642 6 1 0 1.992946 -0.487890 0.426643 7 1 0 1.725441 -0.234361 -1.244186 8 8 0 1.926149 1.526105 -0.300790 9 1 0 1.766698 1.904378 0.579864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092253 0.000000 3 H 1.093681 1.817139 0.000000 4 H 1.095035 1.714360 1.766838 0.000000 5 C 1.527493 2.179388 2.196945 2.143970 0.000000 6 H 2.164538 2.997940 2.759715 2.297340 1.099928 7 H 2.139310 2.323979 3.043545 2.627739 1.092902 8 O 2.487019 3.005968 2.672818 3.369845 1.425976 9 H 2.690210 3.406967 2.505060 3.520379 1.946787 6 7 8 9 6 H 0.000000 7 H 1.710995 0.000000 8 O 2.142381 2.007366 0.000000 9 H 2.407823 2.811238 0.971631 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 -1.222755 -0.255096 0.023171 2 1 0 -1.595087 -0.306594 1.048712 3 1 0 -1.155044 -1.240340 -0.446772 4 1 0 -2.003156 0.308772 -0.498490 5 6 0 0.083448 0.532446 -0.059558 6 1 0 0.074772 1.178462 -0.949743 7 1 0 0.100563 1.256061 0.759297 8 8 0 1.262465 -0.249826 0.117577 9 1 0 1.314071 -0.861851 -0.635303 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2092439 8.9146429 7.9331864 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 81.1696646550 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) = -154.067636183 A.U. after 11 cycles Convg = 0.2268D-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 = 0.1625659149D-01 E2= -0.5381471905D-01 alpha-beta T2 = 0.1022635943D+00 E2= -0.3355047086D+00 beta-beta T2 = 0.1625659149D-01 E2= -0.5381471905D-01 ANorm= 0.1065259019D+01 E2 = -0.4431341467D+00 EUMP2 = -0.15451077033009D+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=2.33D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.08D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=2.77D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.69D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-06 Max=2.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.01D-07 Max=4.36D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.79D-07 Max=1.43D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.67D-08 Max=3.44D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=4.52D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.07D-09 Max=1.01D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.47D-10 Max=2.15D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.16D-11 Max=2.97D-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 0.000619702 -0.013568095 -0.000036662 2 1 -0.001606926 0.012596008 0.001018706 3 1 -0.000428291 0.001105001 -0.003294647 4 1 0.000148917 0.000093659 0.004236709 5 6 -0.001387177 -0.009665614 -0.012369810 6 1 0.002980506 0.010825039 0.008853716 7 1 0.000147959 0.002938036 -0.002504173 8 8 -0.000455003 -0.004587390 0.003840070 9 1 -0.000019688 0.000263356 0.000256092 ------------------------------------------------------------------- Cartesian Forces: Max 0.013568095 RMS 0.005711810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010870300 RMS 0.003435218 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 --- 0.00388 0.01416 0.05292 0.06041 0.06963 Eigenvalues --- 0.11554 0.13844 0.14744 0.17421 0.17975 Eigenvalues --- 0.18685 0.26143 0.32862 0.33775 0.34510 Eigenvalues --- 0.34793 0.35885 0.36447 0.40176 0.53283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54316196D-03 EMin= 3.88349974D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06423135 RMS(Int)= 0.00304067 Iteration 2 RMS(Cart)= 0.00292096 RMS(Int)= 0.00053631 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00053630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053630 Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00005969 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00006647 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.00007582 Iteration 4 RMS(Cart)= 0.00000946 RMS(Int)= 0.00008269 Iteration 5 RMS(Cart)= 0.00000566 RMS(Int)= 0.00008714 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00008991 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00009160 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009262 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00015 0.00000 -0.00061 -0.00061 2.06345 R2 2.06676 -0.00122 0.00000 -0.00072 -0.00072 2.06604 R3 2.06932 0.00144 0.00000 0.00006 0.00006 2.06937 R4 2.88654 0.00147 0.00000 0.00736 0.00736 2.89391 R5 2.07856 0.00047 0.00000 -0.00044 -0.00044 2.07812 R6 2.06528 0.00116 0.00000 0.00058 0.00058 2.06586 R7 2.69470 -0.00434 0.00000 -0.00082 -0.00082 2.69389 R8 1.83612 0.00034 0.00000 0.00008 0.00008 1.83620 A1 1.96284 -0.00430 0.00000 -0.05001 -0.05078 1.91206 A2 1.80147 0.00468 0.00000 0.05153 0.05023 1.85170 A3 1.94621 0.00063 0.00000 0.00759 0.00651 1.95272 A4 1.87895 -0.00023 0.00000 -0.00286 -0.00256 1.87639 A5 1.96952 -0.00187 0.00000 -0.02711 -0.02739 1.94213 A6 1.89456 0.00192 0.00000 0.03114 0.03063 1.92519 A7 1.91761 0.00424 0.00000 0.01889 0.01755 1.93515 A8 1.89039 0.00234 0.00000 0.02660 0.02610 1.91649 A9 2.00145 -0.00246 0.00000 -0.01932 -0.01954 1.98191 A10 1.79018 0.00365 0.00000 0.04458 0.04352 1.83370 A11 2.01446 -0.00663 0.00000 -0.05200 -0.05209 1.96237 A12 1.83092 -0.00005 0.00000 -0.00677 -0.00641 1.82452 A13 1.86838 0.00026 0.00000 0.00087 0.00087 1.86925 D1 -2.42586 -0.01087 0.00000 0.00000 0.00000 -2.42586 D2 -0.48319 -0.00328 0.00000 0.07544 0.07595 -0.40724 D3 1.55457 -0.00323 0.00000 0.07344 0.07357 1.62814 D4 1.62836 -0.00400 0.00000 0.08412 0.08363 1.71199 D5 -2.71216 0.00359 0.00000 0.15956 0.15958 -2.55258 D6 -0.67440 0.00364 0.00000 0.15756 0.15720 -0.51720 D7 -0.45284 -0.00383 0.00000 0.08363 0.08384 -0.36899 D8 1.48983 0.00376 0.00000 0.15907 0.15979 1.64962 D9 -2.75560 0.00381 0.00000 0.15707 0.15741 -2.59819 D10 1.14380 -0.00140 0.00000 -0.00835 -0.00764 1.13616 D11 -1.11176 0.00127 0.00000 0.03382 0.03291 -1.07885 D12 -3.06786 0.00008 0.00000 0.00918 0.00938 -3.05848 Item Value Threshold Converged? Maximum Force 0.004336 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.180763 0.001800 NO RMS Displacement 0.064247 0.001200 NO Predicted change in Energy=-1.442899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046166 0.010747 -0.084166 2 1 0 -0.588068 -0.017603 -1.031717 3 1 0 -0.443447 0.815177 0.540628 4 1 0 -0.265560 -0.936553 0.419478 5 6 0 1.463010 0.163914 -0.294114 6 1 0 2.022616 -0.477135 0.402469 7 1 0 1.736472 -0.192829 -1.290634 8 8 0 1.907813 1.517957 -0.264248 9 1 0 1.751330 1.850326 0.635304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091932 0.000000 3 H 1.093301 1.785135 0.000000 4 H 1.095065 1.747698 1.764901 0.000000 5 C 1.531389 2.187220 2.180715 2.169838 0.000000 6 H 2.180528 3.013923 2.787584 2.333903 1.099695 7 H 2.162131 2.345470 3.020206 2.736008 1.093206 8 O 2.474297 3.029254 2.582663 3.348977 1.425543 9 H 2.670707 3.426500 2.428485 3.446900 1.947032 6 7 8 9 6 H 0.000000 7 H 1.740490 0.000000 8 O 2.106676 2.002402 0.000000 9 H 2.354758 2.807836 0.971674 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 -1.223766 -0.242236 0.021604 2 1 0 -1.638520 -0.250996 1.031663 3 1 0 -1.087591 -1.269500 -0.326952 4 1 0 -1.983698 0.223529 -0.614584 5 6 0 0.086388 0.547342 -0.050593 6 1 0 0.126341 1.157511 -0.964610 7 1 0 0.132040 1.265315 0.772529 8 8 0 1.248694 -0.261236 0.115002 9 1 0 1.286143 -0.866602 -0.644129 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6652337 9.0104292 7.9912496 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 81.2515443050 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) = -154.069569920 A.U. after 11 cycles Convg = 0.2540D-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 = 0.1621404440D-01 E2= -0.5373667183D-01 alpha-beta T2 = 0.1020888579D+00 E2= -0.3352254466D+00 beta-beta T2 = 0.1621404440D-01 E2= -0.5373667183D-01 ANorm= 0.1065137055D+01 E2 = -0.4426987903D+00 EUMP2 = -0.15451226870996D+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=2.35D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.81D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=2.27D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.92D-07 Max=3.95D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.39D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.84D-08 Max=3.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=5.40D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-09 Max=1.33D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.84D-10 Max=2.50D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.40D-11 Max=2.81D-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 0.000408172 -0.007444997 0.001879351 2 1 -0.000259629 0.006216082 0.000038103 3 1 0.000215158 0.000432390 -0.000825693 4 1 0.000043208 0.000109642 0.000467318 5 6 -0.000252598 -0.004596782 -0.006520469 6 1 -0.000063143 0.004872637 0.004365149 7 1 -0.000169192 0.000638346 -0.000208200 8 8 0.000089381 -0.000179981 0.000860585 9 1 -0.000011357 -0.000047338 -0.000056143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444997 RMS 0.002767270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005063785 RMS 0.001418884 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=-1.44D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.2061D+00 1.1219D+00 Trust test= 1.04D+00 RLast= 3.74D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.01312 0.05308 0.05934 0.06951 Eigenvalues --- 0.11641 0.13865 0.14784 0.17477 0.17911 Eigenvalues --- 0.18731 0.26250 0.32864 0.33809 0.34531 Eigenvalues --- 0.34797 0.35862 0.36433 0.40138 0.53286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55451120D-05 EMin= 3.89000370D-03 Quartic linear search produced a step of 0.23919. Iteration 1 RMS(Cart)= 0.01730289 RMS(Int)= 0.00028486 Iteration 2 RMS(Cart)= 0.00022703 RMS(Int)= 0.00016596 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016596 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001338 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001459 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 -0.00007 -0.00015 0.00030 0.00016 2.06361 R2 2.06604 -0.00023 -0.00017 -0.00031 -0.00048 2.06556 R3 2.06937 0.00011 0.00001 -0.00105 -0.00104 2.06834 R4 2.89391 -0.00012 0.00176 0.00014 0.00190 2.89581 R5 2.07812 -0.00011 -0.00011 -0.00056 -0.00067 2.07745 R6 2.06586 -0.00006 0.00014 -0.00131 -0.00118 2.06468 R7 2.69389 -0.00017 -0.00020 0.00208 0.00188 2.69577 R8 1.83620 -0.00007 0.00002 -0.00014 -0.00012 1.83608 A1 1.91206 -0.00143 -0.01215 0.00009 -0.01239 1.89967 A2 1.85170 0.00201 0.01201 0.00051 0.01219 1.86389 A3 1.95272 -0.00053 0.00156 -0.00506 -0.00386 1.94887 A4 1.87639 0.00029 -0.00061 0.00565 0.00514 1.88153 A5 1.94213 -0.00129 -0.00655 -0.00328 -0.00996 1.93218 A6 1.92519 0.00113 0.00733 0.00270 0.00990 1.93509 A7 1.93515 0.00027 0.00420 -0.00563 -0.00184 1.93331 A8 1.91649 0.00093 0.00624 0.00119 0.00731 1.92380 A9 1.98191 -0.00077 -0.00467 -0.00021 -0.00499 1.97692 A10 1.83370 0.00183 0.01041 0.00348 0.01362 1.84733 A11 1.96237 -0.00195 -0.01246 0.00117 -0.01139 1.95098 A12 1.82452 -0.00002 -0.00153 0.00081 -0.00061 1.82390 A13 1.86925 -0.00006 0.00021 -0.00120 -0.00099 1.86826 D1 -2.42586 -0.00506 0.00000 0.00000 0.00000 -2.42586 D2 -0.40724 -0.00212 0.01817 0.00167 0.01998 -0.38726 D3 1.62814 -0.00200 0.01760 0.00335 0.02097 1.64911 D4 1.71199 -0.00188 0.02000 0.00594 0.02577 1.73776 D5 -2.55258 0.00106 0.03817 0.00760 0.04575 -2.50683 D6 -0.51720 0.00118 0.03760 0.00928 0.04674 -0.47046 D7 -0.36899 -0.00216 0.02006 -0.00079 0.01932 -0.34967 D8 1.64962 0.00078 0.03822 0.00088 0.03930 1.68892 D9 -2.59819 0.00091 0.03765 0.00255 0.04029 -2.55789 D10 1.13616 -0.00089 -0.00183 -0.00035 -0.00198 1.13419 D11 -1.07885 0.00106 0.00787 0.00659 0.01420 -1.06465 D12 -3.05848 -0.00019 0.00224 0.00151 0.00381 -3.05467 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.046393 0.001800 NO RMS Displacement 0.017305 0.001200 NO Predicted change in Energy=-6.767705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045460 0.004732 -0.083699 2 1 0 -0.588258 -0.030866 -1.030591 3 1 0 -0.436485 0.830293 0.516552 4 1 0 -0.268720 -0.927806 0.444028 5 6 0 1.463250 0.160756 -0.302077 6 1 0 2.026057 -0.474670 0.396517 7 1 0 1.737348 -0.180851 -1.303032 8 8 0 1.902197 1.517266 -0.254904 9 1 0 1.748070 1.835146 0.650207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092017 0.000000 3 H 1.093048 1.777155 0.000000 4 H 1.094517 1.755308 1.767574 0.000000 5 C 1.532396 2.185437 2.174264 2.177466 0.000000 6 H 2.179820 3.011352 2.789525 2.339571 1.099341 7 H 2.167861 2.346309 3.009792 2.763055 1.092583 8 O 2.471931 3.033277 2.556660 3.343616 1.426541 9 H 2.665668 3.430089 2.408292 3.426931 1.947190 6 7 8 9 6 H 0.000000 7 H 1.748757 0.000000 8 O 2.099405 2.002336 0.000000 9 H 2.340275 2.807045 0.971612 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 -1.224113 -0.239938 0.020567 2 1 0 -1.646460 -0.233132 1.027581 3 1 0 -1.066547 -1.276271 -0.289173 4 1 0 -1.978503 0.196273 -0.641690 5 6 0 0.086309 0.551422 -0.048580 6 1 0 0.133223 1.148083 -0.970722 7 1 0 0.138185 1.268810 0.773856 8 8 0 1.245927 -0.263290 0.114366 9 1 0 1.279514 -0.866344 -0.646703 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5344733 9.0321211 8.0051811 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 81.2686867748 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) = -154.069691358 A.U. after 10 cycles Convg = 0.2499D-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 = 0.1620845570D-01 E2= -0.5372514440D-01 alpha-beta T2 = 0.1020686722D+00 E2= -0.3351960208D+00 beta-beta T2 = 0.1620845570D-01 E2= -0.5372514440D-01 ANorm= 0.1065122333D+01 E2 = -0.4426463096D+00 EUMP2 = -0.15451233766801D+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=2.40D-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=3.34D-04 Max=2.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.52D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.80D-06 Max=2.27D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.97D-07 Max=4.02D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.76D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.97D-08 Max=4.17D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.73D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.03D-10 Max=2.47D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.50D-11 Max=2.97D-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 0.000558870 -0.004976144 0.000621657 2 1 -0.000412678 0.004585249 0.000107838 3 1 0.000019014 0.000037357 0.000027786 4 1 0.000038695 -0.000032317 -0.000005319 5 6 -0.000269480 -0.003104662 -0.003822176 6 1 0.000024751 0.003418431 0.003042697 7 1 -0.000025513 -0.000034208 0.000006136 8 8 0.000046741 0.000136266 0.000086302 9 1 0.000019601 -0.000029972 -0.000064921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976144 RMS 0.001845643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003543301 RMS 0.000973948 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= -6.90D-05 DEPred=-6.77D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.2061D+00 3.0729D-01 Trust test= 1.02D+00 RLast= 1.02D-01 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00388 0.01298 0.05296 0.05934 0.06934 Eigenvalues --- 0.11647 0.13851 0.14763 0.17498 0.17907 Eigenvalues --- 0.18744 0.26273 0.32856 0.33811 0.34532 Eigenvalues --- 0.34792 0.35861 0.36433 0.40200 0.53289 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=-1.09815893D-06. DIIS coeffs: 0.99175 0.00825 Iteration 1 RMS(Cart)= 0.00057731 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06361 -0.00004 0.00000 -0.00010 -0.00010 2.06351 R2 2.06556 0.00004 0.00000 0.00006 0.00006 2.06562 R3 2.06834 0.00002 0.00001 0.00004 0.00005 2.06838 R4 2.89581 -0.00005 -0.00002 -0.00004 -0.00006 2.89575 R5 2.07745 -0.00003 0.00001 -0.00008 -0.00007 2.07738 R6 2.06468 0.00000 0.00001 -0.00003 -0.00002 2.06466 R7 2.69577 0.00012 -0.00002 0.00028 0.00027 2.69604 R8 1.83608 -0.00007 0.00000 -0.00014 -0.00014 1.83594 A1 1.89967 -0.00116 0.00010 0.00031 0.00041 1.90008 A2 1.86389 0.00127 -0.00010 0.00013 0.00003 1.86392 A3 1.94887 -0.00004 0.00003 -0.00018 -0.00014 1.94872 A4 1.88153 0.00005 -0.00004 0.00033 0.00029 1.88182 A5 1.93218 -0.00068 0.00008 -0.00016 -0.00007 1.93210 A6 1.93509 0.00060 -0.00008 -0.00040 -0.00048 1.93461 A7 1.93331 0.00022 0.00002 -0.00043 -0.00041 1.93290 A8 1.92380 0.00056 -0.00006 -0.00016 -0.00022 1.92358 A9 1.97692 -0.00046 0.00004 0.00031 0.00036 1.97728 A10 1.84733 0.00113 -0.00011 0.00016 0.00005 1.84738 A11 1.95098 -0.00124 0.00009 -0.00012 -0.00002 1.95096 A12 1.82390 -0.00007 0.00001 0.00026 0.00026 1.82417 A13 1.86826 -0.00001 0.00001 -0.00011 -0.00010 1.86816 D1 -2.42586 -0.00354 0.00000 0.00000 0.00000 -2.42586 D2 -0.38726 -0.00168 -0.00016 -0.00016 -0.00032 -0.38758 D3 1.64911 -0.00169 -0.00017 0.00026 0.00009 1.64919 D4 1.73776 -0.00156 -0.00021 -0.00017 -0.00038 1.73738 D5 -2.50683 0.00030 -0.00038 -0.00032 -0.00070 -2.50753 D6 -0.47046 0.00029 -0.00039 0.00009 -0.00029 -0.47075 D7 -0.34967 -0.00157 -0.00016 -0.00022 -0.00038 -0.35005 D8 1.68892 0.00029 -0.00032 -0.00038 -0.00070 1.68822 D9 -2.55789 0.00028 -0.00033 0.00004 -0.00029 -2.55818 D10 1.13419 -0.00049 0.00002 0.00143 0.00145 1.13564 D11 -1.06465 0.00061 -0.00012 0.00186 0.00174 -1.06291 D12 -3.05467 -0.00011 -0.00003 0.00158 0.00155 -3.05312 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-1.259471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045669 0.004705 -0.083797 2 1 0 -0.588220 -0.031137 -1.030760 3 1 0 -0.436794 0.830124 0.516644 4 1 0 -0.268284 -0.928123 0.443740 5 6 0 1.462993 0.161029 -0.302072 6 1 0 2.025475 -0.474295 0.396814 7 1 0 1.737065 -0.181023 -1.302873 8 8 0 1.902174 1.517617 -0.255037 9 1 0 1.749260 1.835102 0.650342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091963 0.000000 3 H 1.093080 1.777402 0.000000 4 H 1.094541 1.755304 1.767807 0.000000 5 C 1.532365 2.185266 2.174207 2.177110 0.000000 6 H 2.179465 3.010940 2.789021 2.338694 1.099302 7 H 2.167667 2.345945 3.009771 2.762288 1.092574 8 O 2.472310 3.033553 2.557129 3.343773 1.426682 9 H 2.666661 3.431145 2.409707 3.427619 1.947193 6 7 8 9 6 H 0.000000 7 H 1.748750 0.000000 8 O 2.099483 2.002648 0.000000 9 H 2.339634 2.807126 0.971540 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 -1.224258 -0.240084 0.020579 2 1 0 -1.646560 -0.233032 1.027552 3 1 0 -1.066671 -1.276385 -0.289376 4 1 0 -1.978373 0.196645 -0.641690 5 6 0 0.086155 0.551230 -0.048560 6 1 0 0.132756 1.147573 -0.970877 7 1 0 0.137598 1.268890 0.773653 8 8 0 1.246160 -0.263160 0.114478 9 1 0 1.280592 -0.865283 -0.647199 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5443372 9.0294138 8.0038337 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 81.2654646883 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) = -154.069690708 A.U. after 8 cycles Convg = 0.3781D-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 = 0.1620865639D-01 E2= -0.5372502378D-01 alpha-beta T2 = 0.1020697885D+00 E2= -0.3351970504D+00 beta-beta T2 = 0.1620865639D-01 E2= -0.5372502378D-01 ANorm= 0.1065123045D+01 E2 = -0.4426470979D+00 EUMP2 = -0.15451233780595D+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=1.07D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.80D-06 Max=2.27D-05 LinEq1: Iter= 6 NonCon= 1 RMS=8.97D-07 Max=4.02D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.97D-08 Max=4.17D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.71D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.05D-10 Max=2.46D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.51D-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 0.000610745 -0.004955750 0.000659957 2 1 -0.000458077 0.004606509 0.000094971 3 1 -0.000001087 0.000004403 0.000004299 4 1 0.000005029 -0.000001339 -0.000001314 5 6 -0.000238701 -0.003075374 -0.003803667 6 1 0.000072535 0.003421192 0.003040543 7 1 0.000003628 -0.000003368 -0.000000176 8 8 0.000006536 0.000005226 0.000008943 9 1 -0.000000606 -0.000001497 -0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955750 RMS 0.001843352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003568337 RMS 0.000980065 Search for a local minimum. Step number 4 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 4 DE= -1.38D-07 DEPred=-1.26D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.18D-03 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00399 0.01299 0.05299 0.05894 0.06629 Eigenvalues --- 0.11473 0.13881 0.14524 0.17574 0.17832 Eigenvalues --- 0.18750 0.25784 0.32584 0.33513 0.34444 Eigenvalues --- 0.34677 0.35886 0.36118 0.40338 0.53270 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=-1.00476084D-06. DIIS coeffs: 1.10432 -0.10315 -0.00117 Iteration 1 RMS(Cart)= 0.00005957 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06351 -0.00001 -0.00001 -0.00001 -0.00002 2.06350 R2 2.06562 0.00001 0.00001 0.00001 0.00001 2.06564 R3 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R4 2.89575 -0.00001 0.00000 -0.00002 -0.00002 2.89573 R5 2.07738 -0.00001 -0.00001 -0.00001 -0.00001 2.07737 R6 2.06466 0.00000 0.00000 0.00000 0.00000 2.06467 R7 2.69604 0.00001 0.00003 -0.00002 0.00001 2.69605 R8 1.83594 0.00000 -0.00001 0.00001 -0.00001 1.83594 A1 1.90008 -0.00120 0.00003 0.00002 0.00005 1.90013 A2 1.86392 0.00124 0.00002 -0.00002 0.00000 1.86391 A3 1.94872 -0.00001 -0.00002 0.00001 -0.00001 1.94871 A4 1.88182 0.00001 0.00004 -0.00002 0.00002 1.88184 A5 1.93210 -0.00065 -0.00002 0.00002 0.00001 1.93211 A6 1.93461 0.00065 -0.00004 -0.00002 -0.00006 1.93454 A7 1.93290 0.00028 -0.00005 -0.00007 -0.00012 1.93278 A8 1.92358 0.00060 -0.00001 0.00007 0.00005 1.92363 A9 1.97728 -0.00054 0.00003 0.00002 0.00005 1.97732 A10 1.84738 0.00111 0.00002 0.00000 0.00002 1.84739 A11 1.95096 -0.00123 -0.00002 -0.00001 -0.00002 1.95094 A12 1.82417 -0.00008 0.00003 0.00001 0.00003 1.82420 A13 1.86816 0.00000 -0.00001 0.00000 -0.00001 1.86815 D1 -2.42586 -0.00357 0.00000 0.00000 0.00000 -2.42586 D2 -0.38758 -0.00167 -0.00001 -0.00001 -0.00002 -0.38760 D3 1.64919 -0.00171 0.00003 0.00005 0.00009 1.64928 D4 1.73738 -0.00157 -0.00001 -0.00005 -0.00006 1.73732 D5 -2.50753 0.00033 -0.00002 -0.00006 -0.00008 -2.50761 D6 -0.47075 0.00029 0.00002 0.00001 0.00003 -0.47072 D7 -0.35005 -0.00158 -0.00002 -0.00003 -0.00005 -0.35010 D8 1.68822 0.00032 -0.00003 -0.00004 -0.00007 1.68815 D9 -2.55818 0.00028 0.00002 0.00002 0.00004 -2.55814 D10 1.13564 -0.00049 0.00015 -0.00034 -0.00019 1.13544 D11 -1.06291 0.00059 0.00020 -0.00025 -0.00005 -1.06296 D12 -3.05312 -0.00010 0.00017 -0.00025 -0.00008 -3.05320 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.849354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5324 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0993 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4267 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8668 -DE/DX = -0.0012 ! ! A2 A(2,1,4) 106.7946 -DE/DX = 0.0012 ! ! A3 A(2,1,5) 111.6535 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8205 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7013 -DE/DX = -0.0007 ! ! A6 A(4,1,5) 110.8447 -DE/DX = 0.0006 ! ! A7 A(1,5,6) 110.7469 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.2129 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 113.2896 -DE/DX = -0.0005 ! ! A10 A(6,5,7) 105.8468 -DE/DX = 0.0011 ! ! A11 A(6,5,8) 111.7817 -DE/DX = -0.0012 ! ! A12 A(7,5,8) 104.517 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.0378 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -138.9914 -DE/DX = -0.0036 ! ! D2 D(2,1,5,7) -22.207 -DE/DX = -0.0017 ! ! D3 D(2,1,5,8) 94.4918 -DE/DX = -0.0017 ! ! D4 D(3,1,5,6) 99.5447 -DE/DX = -0.0016 ! ! D5 D(3,1,5,7) -143.6709 -DE/DX = 0.0003 ! ! D6 D(3,1,5,8) -26.9721 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -20.0564 -DE/DX = -0.0016 ! ! D8 D(4,1,5,7) 96.728 -DE/DX = 0.0003 ! ! D9 D(4,1,5,8) -146.5732 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 65.0673 -DE/DX = -0.0005 ! ! D11 D(6,5,8,9) -60.9001 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -174.9311 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01739538 RMS(Int)= 0.02351740 Iteration 2 RMS(Cart)= 0.00040954 RMS(Int)= 0.02351424 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.02351424 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.02351424 Iteration 1 RMS(Cart)= 0.01033915 RMS(Int)= 0.01410297 Iteration 2 RMS(Cart)= 0.00617143 RMS(Int)= 0.01570604 Iteration 3 RMS(Cart)= 0.00369441 RMS(Int)= 0.01792145 Iteration 4 RMS(Cart)= 0.00221544 RMS(Int)= 0.01955627 Iteration 5 RMS(Cart)= 0.00132993 RMS(Int)= 0.02062107 Iteration 6 RMS(Cart)= 0.00079885 RMS(Int)= 0.02128604 Iteration 7 RMS(Cart)= 0.00048003 RMS(Int)= 0.02169390 Iteration 8 RMS(Cart)= 0.00028852 RMS(Int)= 0.02194185 Iteration 9 RMS(Cart)= 0.00017343 RMS(Int)= 0.02209188 Iteration 10 RMS(Cart)= 0.00010426 RMS(Int)= 0.02218242 Iteration 11 RMS(Cart)= 0.00006268 RMS(Int)= 0.02223697 Iteration 12 RMS(Cart)= 0.00003769 RMS(Int)= 0.02226982 Iteration 13 RMS(Cart)= 0.00002266 RMS(Int)= 0.02228958 Iteration 14 RMS(Cart)= 0.00001362 RMS(Int)= 0.02230147 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.02230862 Iteration 16 RMS(Cart)= 0.00000492 RMS(Int)= 0.02231292 Iteration 17 RMS(Cart)= 0.00000296 RMS(Int)= 0.02231550 Iteration 18 RMS(Cart)= 0.00000178 RMS(Int)= 0.02231706 Iteration 19 RMS(Cart)= 0.00000107 RMS(Int)= 0.02231799 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.02231856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052501 0.027276 -0.084941 2 1 0 -0.576237 -0.101150 -1.034876 3 1 0 -0.482257 0.833035 0.515949 4 1 0 -0.244915 -0.916341 0.435330 5 6 0 1.458202 0.186542 -0.286291 6 1 0 1.999223 -0.515296 0.364719 7 1 0 1.714843 -0.169220 -1.286956 8 8 0 1.927645 1.533286 -0.248287 9 1 0 1.793996 1.855868 0.658353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092323 0.000000 3 H 1.093164 1.812896 0.000000 4 H 1.094586 1.713422 1.767243 0.000000 5 C 1.532361 2.186799 2.197026 2.153530 0.000000 6 H 2.169366 2.960301 2.828182 2.280784 1.099588 7 H 2.146382 2.305912 3.013674 2.713874 1.092594 8 O 2.493136 3.091850 2.623364 3.344850 1.426724 9 H 2.702922 3.509266 2.499558 3.448483 1.947245 6 7 8 9 6 H 0.000000 7 H 1.711336 0.000000 8 O 2.139530 2.005654 0.000000 9 H 2.398074 2.809177 0.971554 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 -1.227689 -0.253002 0.024340 2 1 0 -1.696087 -0.158588 1.006612 3 1 0 -1.109852 -1.297356 -0.276403 4 1 0 -1.960256 0.206996 -0.646379 5 6 0 0.085155 0.533121 -0.056780 6 1 0 0.081222 1.178584 -0.946980 7 1 0 0.108712 1.255727 0.762395 8 8 0 1.263705 -0.251849 0.117530 9 1 0 1.321828 -0.851285 -0.644845 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2490231 8.8751906 7.8961002 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 81.0762006171 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) = -154.066244779 A.U. after 10 cycles Convg = 0.9411D-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 = 0.1623168057D-01 E2= -0.5375862288D-01 alpha-beta T2 = 0.1022830046D+00 E2= -0.3354860221D+00 beta-beta T2 = 0.1623168057D-01 E2= -0.5375862288D-01 ANorm= 0.1065244745D+01 E2 = -0.4430032679D+00 EUMP2 = -0.15450924804662D+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=2.43D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.12D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=2.32D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.06D-07 Max=4.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.77D-08 Max=3.87D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=5.28D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.36D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.80D-10 Max=2.48D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.58D-11 Max=2.38D-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 0.001077403 -0.013465689 0.002491942 2 1 -0.001629265 0.012039965 -0.000527428 3 1 -0.000418568 0.000759216 -0.003451325 4 1 -0.000124807 0.000739532 0.004343039 5 6 -0.001520683 -0.008650664 -0.013465933 6 1 0.003003701 0.009971184 0.008968558 7 1 0.000233084 0.003214623 -0.002372214 8 8 -0.000605656 -0.004904458 0.003708350 9 1 -0.000015210 0.000296290 0.000305012 ------------------------------------------------------------------- Cartesian Forces: Max 0.013465933 RMS 0.005677783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010548499 RMS 0.003373971 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 --- 0.00399 0.01311 0.05306 0.05947 0.06646 Eigenvalues --- 0.11430 0.13799 0.14598 0.17558 0.17939 Eigenvalues --- 0.18689 0.25640 0.32609 0.33520 0.34446 Eigenvalues --- 0.34671 0.35890 0.36132 0.40326 0.53272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.88501623D-03 EMin= 3.99145951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07032231 RMS(Int)= 0.00366317 Iteration 2 RMS(Cart)= 0.00357156 RMS(Int)= 0.00066095 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00066091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066091 Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00005518 Iteration 2 RMS(Cart)= 0.00002409 RMS(Int)= 0.00006146 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00007010 Iteration 4 RMS(Cart)= 0.00000860 RMS(Int)= 0.00007644 Iteration 5 RMS(Cart)= 0.00000514 RMS(Int)= 0.00008054 Iteration 6 RMS(Cart)= 0.00000307 RMS(Int)= 0.00008309 Iteration 7 RMS(Cart)= 0.00000184 RMS(Int)= 0.00008464 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00008558 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00018 0.00000 -0.00056 -0.00056 2.06363 R2 2.06578 -0.00117 0.00000 -0.00129 -0.00129 2.06450 R3 2.06847 0.00145 0.00000 -0.00006 -0.00006 2.06841 R4 2.89574 0.00145 0.00000 0.00888 0.00888 2.90462 R5 2.07792 0.00042 0.00000 -0.00080 -0.00080 2.07712 R6 2.06470 0.00118 0.00000 -0.00011 -0.00011 2.06459 R7 2.69612 -0.00445 0.00000 0.00018 0.00018 2.69630 R8 1.83597 0.00039 0.00000 -0.00021 -0.00021 1.83576 A1 1.95648 -0.00406 0.00000 -0.05262 -0.05382 1.90266 A2 1.80053 0.00447 0.00000 0.05383 0.05244 1.85296 A3 1.95050 0.00034 0.00000 0.00391 0.00254 1.95304 A4 1.88079 -0.00038 0.00000 0.00094 0.00136 1.88214 A5 1.96405 -0.00190 0.00000 -0.03247 -0.03292 1.93113 A6 1.90219 0.00227 0.00000 0.03721 0.03669 1.93888 A7 1.91871 0.00422 0.00000 0.02006 0.01842 1.93713 A8 1.89449 0.00251 0.00000 0.02891 0.02834 1.92283 A9 2.00313 -0.00275 0.00000 -0.02263 -0.02293 1.98021 A10 1.79142 0.00345 0.00000 0.04864 0.04745 1.83887 A11 2.00957 -0.00636 0.00000 -0.05594 -0.05614 1.95343 A12 1.82809 -0.00001 0.00000 -0.00610 -0.00565 1.82245 A13 1.86817 0.00033 0.00000 -0.00004 -0.00004 1.86813 D1 -2.25132 -0.01055 0.00000 0.00000 0.00000 -2.25132 D2 -0.30453 -0.00305 0.00000 0.08246 0.08312 -0.22141 D3 1.73351 -0.00301 0.00000 0.08086 0.08104 1.81455 D4 1.81247 -0.00378 0.00000 0.09456 0.09386 1.90633 D5 -2.52392 0.00372 0.00000 0.17703 0.17698 -2.34694 D6 -0.48589 0.00375 0.00000 0.17542 0.17491 -0.31098 D7 -0.27272 -0.00364 0.00000 0.08887 0.08907 -0.18366 D8 1.67407 0.00387 0.00000 0.17133 0.17219 1.84626 D9 -2.57108 0.00390 0.00000 0.16973 0.17011 -2.40097 D10 1.16023 -0.00144 0.00000 -0.00753 -0.00668 1.15355 D11 -1.09382 0.00126 0.00000 0.03973 0.03863 -1.05519 D12 -3.04734 0.00012 0.00000 0.01146 0.01171 -3.03563 Item Value Threshold Converged? Maximum Force 0.004447 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.188366 0.001800 NO RMS Displacement 0.070314 0.001200 NO Predicted change in Energy=-1.681849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050499 0.005794 -0.087632 2 1 0 -0.588979 -0.151106 -1.024616 3 1 0 -0.462701 0.882533 0.417283 4 1 0 -0.260837 -0.869494 0.535009 5 6 0 1.460429 0.172154 -0.315620 6 1 0 2.033601 -0.501294 0.337147 7 1 0 1.722106 -0.120951 -1.335056 8 8 0 1.905486 1.523603 -0.209183 9 1 0 1.779392 1.792762 0.715668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092024 0.000000 3 H 1.092484 1.778603 0.000000 4 H 1.094556 1.748196 1.767543 0.000000 5 C 1.537061 2.192543 2.177204 2.184344 0.000000 6 H 2.186560 2.975728 2.855333 2.332202 1.099165 7 H 2.171234 2.332037 2.975072 2.826574 1.092536 8 O 2.478789 3.113187 2.532142 3.312656 1.426821 9 H 2.680867 3.523690 2.438142 3.358985 1.947220 6 7 8 9 6 H 0.000000 7 H 1.742972 0.000000 8 O 2.101214 2.001443 0.000000 9 H 2.338931 2.805539 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 1.228644 -0.239498 -0.020179 2 1 0 1.739250 -0.097912 -0.975036 3 1 0 1.046783 -1.306007 0.131500 4 1 0 1.928619 0.094461 0.752194 5 6 0 -0.088403 0.549968 0.048282 6 1 0 -0.137689 1.154820 0.964736 7 1 0 -0.141225 1.266657 -0.774641 8 8 0 -1.248191 -0.264875 -0.115240 9 1 0 -1.291657 -0.855836 0.654548 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6056498 8.9801152 7.9641228 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 81.1643275097 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) = -154.068393209 A.U. after 13 cycles Convg = 0.7742D-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 = 0.1619458484D-01 E2= -0.5368951510D-01 alpha-beta T2 = 0.1021168823D+00 E2= -0.3352162620D+00 beta-beta T2 = 0.1619458484D-01 E2= -0.5368951510D-01 ANorm= 0.1065131941D+01 E2 = -0.4425952922D+00 EUMP2 = -0.15451098850134D+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=2.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.13D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=2.96D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.46D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.11D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-07 Max=1.36D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.15D-08 Max=4.50D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=6.06D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-09 Max=1.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.28D-10 Max=2.53D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.65D-11 Max=2.90D-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 0.001265533 -0.006185256 0.002141198 2 1 -0.000333726 0.004836003 -0.000662700 3 1 -0.000020802 0.000442550 -0.000823069 4 1 0.000289308 0.000428065 0.000741702 5 6 -0.000923226 -0.003494777 -0.005781245 6 1 -0.000161148 0.003531497 0.003717006 7 1 -0.000238356 0.000702458 -0.000353190 8 8 0.000122510 -0.000368686 0.000904739 9 1 -0.000000093 0.000108145 0.000115557 ------------------------------------------------------------------- Cartesian Forces: Max 0.006185256 RMS 0.002313757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003941909 RMS 0.001138638 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= -1.74D-03 DEPred=-1.68D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 2.2061D+00 1.2284D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.31D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01213 0.05288 0.05863 0.06621 Eigenvalues --- 0.11539 0.13869 0.14577 0.17568 0.17837 Eigenvalues --- 0.18767 0.25800 0.32763 0.33582 0.34466 Eigenvalues --- 0.34668 0.35877 0.36117 0.40310 0.53262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.77233944D-05 EMin= 4.00299859D-03 Quartic linear search produced a step of 0.27462. Iteration 1 RMS(Cart)= 0.02148407 RMS(Int)= 0.00042096 Iteration 2 RMS(Cart)= 0.00034906 RMS(Int)= 0.00023550 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023550 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001281 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001397 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 0.00004 -0.00015 0.00047 0.00031 2.06394 R2 2.06450 -0.00002 -0.00035 0.00074 0.00039 2.06489 R3 2.06841 0.00002 -0.00002 -0.00135 -0.00136 2.06705 R4 2.90462 -0.00092 0.00244 -0.00328 -0.00084 2.90379 R5 2.07712 -0.00004 -0.00022 -0.00038 -0.00060 2.07652 R6 2.06459 0.00008 -0.00003 -0.00099 -0.00102 2.06357 R7 2.69630 -0.00013 0.00005 0.00265 0.00270 2.69900 R8 1.83576 0.00014 -0.00006 0.00005 -0.00001 1.83575 A1 1.90266 -0.00125 -0.01478 -0.00089 -0.01618 1.88648 A2 1.85296 0.00184 0.01440 0.00364 0.01759 1.87056 A3 1.95304 -0.00041 0.00070 -0.00287 -0.00268 1.95035 A4 1.88214 0.00022 0.00037 0.00381 0.00434 1.88648 A5 1.93113 -0.00089 -0.00904 -0.00243 -0.01167 1.91946 A6 1.93888 0.00058 0.01008 -0.00079 0.00913 1.94801 A7 1.93713 -0.00004 0.00506 -0.00873 -0.00426 1.93287 A8 1.92283 0.00069 0.00778 0.00081 0.00844 1.93127 A9 1.98021 -0.00051 -0.00630 0.00136 -0.00509 1.97512 A10 1.83887 0.00159 0.01303 0.00505 0.01776 1.85662 A11 1.95343 -0.00156 -0.01542 0.00100 -0.01460 1.93884 A12 1.82245 0.00005 -0.00155 0.00155 0.00015 1.82260 A13 1.86813 0.00013 -0.00001 -0.00039 -0.00040 1.86773 D1 -2.25132 -0.00394 0.00000 0.00000 0.00000 -2.25132 D2 -0.22141 -0.00159 0.02283 0.00147 0.02449 -0.19691 D3 1.81455 -0.00139 0.02226 0.00482 0.02711 1.84166 D4 1.90633 -0.00143 0.02578 0.00485 0.03037 1.93670 D5 -2.34694 0.00093 0.04860 0.00632 0.05486 -2.29208 D6 -0.31098 0.00113 0.04803 0.00967 0.05748 -0.25350 D7 -0.18366 -0.00150 0.02446 0.00218 0.02672 -0.15694 D8 1.84626 0.00085 0.04728 0.00365 0.05121 1.89747 D9 -2.40097 0.00105 0.04672 0.00700 0.05383 -2.34714 D10 1.15355 -0.00080 -0.00183 -0.00115 -0.00270 1.15086 D11 -1.05519 0.00098 0.01061 0.00882 0.01906 -1.03613 D12 -3.03563 -0.00020 0.00321 0.00160 0.00490 -3.03073 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.060597 0.001800 NO RMS Displacement 0.021490 0.001200 NO Predicted change in Energy=-1.020142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048851 -0.001275 -0.087254 2 1 0 -0.589975 -0.167891 -1.021224 3 1 0 -0.455879 0.895983 0.385217 4 1 0 -0.259762 -0.853846 0.564755 5 6 0 1.459523 0.169274 -0.325822 6 1 0 2.035290 -0.497913 0.330547 7 1 0 1.720995 -0.105416 -1.349848 8 8 0 1.899347 1.521987 -0.196910 9 1 0 1.777314 1.773096 0.733541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092189 0.000000 3 H 1.092690 1.768583 0.000000 4 H 1.093836 1.759234 1.769914 0.000000 5 C 1.536618 2.190367 2.168513 2.189942 0.000000 6 H 2.182853 2.971231 2.855145 2.334268 1.098848 7 H 2.176544 2.335054 2.958383 2.854689 1.091994 8 O 2.475445 3.119600 2.505562 3.299465 1.428249 9 H 2.675252 3.528553 2.424419 3.328512 1.948200 6 7 8 9 6 H 0.000000 7 H 1.754013 0.000000 8 O 2.092053 2.002378 0.000000 9 H 2.320869 2.805795 0.971435 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 1.228331 -0.236798 -0.018799 2 1 0 1.750507 -0.076670 -0.964615 3 1 0 1.026344 -1.306066 0.080401 4 1 0 1.913846 0.055040 0.782062 5 6 0 -0.087422 0.554257 0.046156 6 1 0 -0.143992 1.140039 0.974124 7 1 0 -0.146411 1.271738 -0.774936 8 8 0 -1.245074 -0.266629 -0.114724 9 1 0 -1.285159 -0.855797 0.656613 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4733476 9.0076951 7.9868384 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 81.1998235918 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) = -154.068524604 A.U. after 10 cycles Convg = 0.3281D-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 = 0.1619086051D-01 E2= -0.5368549547D-01 alpha-beta T2 = 0.1020922424D+00 E2= -0.3351945857D+00 beta-beta T2 = 0.1619086051D-01 E2= -0.5368549547D-01 ANorm= 0.1065116878D+01 E2 = -0.4425655766D+00 EUMP2 = -0.15451109018101D+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=2.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.62D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.15D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.89D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-08 Max=4.67D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=6.42D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-09 Max=1.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-10 Max=2.88D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.71D-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 0.000595168 -0.002811398 0.000649030 2 1 -0.000382035 0.002565857 -0.000253927 3 1 -0.000090204 0.000001888 0.000026200 4 1 0.000057969 0.000044787 0.000016664 5 6 -0.000337581 -0.001700318 -0.002172357 6 1 0.000074474 0.001808204 0.001750159 7 1 -0.000014020 -0.000013233 -0.000006123 8 8 0.000109246 0.000093790 -0.000056990 9 1 -0.000013017 0.000010422 0.000047344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811398 RMS 0.001046639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001958186 RMS 0.000539916 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= -1.02D-04 DEPred=-1.02D-04 R= 9.97D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.2061D+00 3.8737D-01 Trust test= 9.97D-01 RLast= 1.29D-01 DXMaxT set to 1.31D+00 Eigenvalues --- 0.00401 0.01214 0.05276 0.05878 0.06611 Eigenvalues --- 0.11542 0.13890 0.14558 0.17586 0.17812 Eigenvalues --- 0.18782 0.25833 0.32742 0.33575 0.34464 Eigenvalues --- 0.34676 0.35890 0.36114 0.40348 0.53255 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=-4.96492613D-07. DIIS coeffs: 0.98618 0.01382 Iteration 1 RMS(Cart)= 0.00054602 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06394 0.00001 0.00000 0.00003 0.00003 2.06396 R2 2.06489 0.00005 -0.00001 0.00014 0.00014 2.06502 R3 2.06705 -0.00004 0.00002 -0.00008 -0.00006 2.06699 R4 2.90379 -0.00009 0.00001 -0.00041 -0.00040 2.90339 R5 2.07652 -0.00001 0.00001 -0.00005 -0.00004 2.07648 R6 2.06357 0.00001 0.00001 0.00001 0.00003 2.06359 R7 2.69900 0.00013 -0.00004 0.00034 0.00030 2.69930 R8 1.83575 0.00005 0.00000 0.00009 0.00009 1.83584 A1 1.88648 -0.00077 0.00022 -0.00046 -0.00024 1.88624 A2 1.87056 0.00070 -0.00024 0.00039 0.00015 1.87070 A3 1.95035 0.00008 0.00004 0.00055 0.00059 1.95094 A4 1.88648 -0.00003 -0.00006 -0.00043 -0.00049 1.88599 A5 1.91946 -0.00025 0.00016 0.00052 0.00068 1.92014 A6 1.94801 0.00026 -0.00013 -0.00060 -0.00073 1.94727 A7 1.93287 0.00014 0.00006 -0.00003 0.00003 1.93290 A8 1.93127 0.00028 -0.00012 -0.00024 -0.00036 1.93091 A9 1.97512 -0.00019 0.00007 0.00051 0.00058 1.97570 A10 1.85662 0.00061 -0.00025 0.00005 -0.00020 1.85643 A11 1.93884 -0.00073 0.00020 -0.00024 -0.00004 1.93880 A12 1.82260 -0.00007 0.00000 -0.00008 -0.00008 1.82252 A13 1.86773 -0.00001 0.00001 -0.00014 -0.00014 1.86759 D1 -2.25132 -0.00196 0.00000 0.00000 0.00000 -2.25132 D2 -0.19691 -0.00093 -0.00034 -0.00011 -0.00045 -0.19736 D3 1.84166 -0.00095 -0.00037 -0.00005 -0.00042 1.84124 D4 1.93670 -0.00088 -0.00042 -0.00013 -0.00054 1.93616 D5 -2.29208 0.00015 -0.00076 -0.00023 -0.00099 -2.29307 D6 -0.25350 0.00013 -0.00079 -0.00017 -0.00096 -0.25447 D7 -0.15694 -0.00084 -0.00037 0.00046 0.00009 -0.15685 D8 1.89747 0.00019 -0.00071 0.00035 -0.00036 1.89712 D9 -2.34714 0.00017 -0.00074 0.00041 -0.00033 -2.34747 D10 1.15086 -0.00025 0.00004 -0.00105 -0.00102 1.14984 D11 -1.03613 0.00029 -0.00026 -0.00122 -0.00148 -1.03761 D12 -3.03073 -0.00005 -0.00007 -0.00112 -0.00119 -3.03192 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-2.359664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5366 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0988 -DE/DX = 0.0 ! ! R6 R(5,7) 1.092 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4282 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0873 -DE/DX = -0.0008 ! ! A2 A(2,1,4) 107.1749 -DE/DX = 0.0007 ! ! A3 A(2,1,5) 111.7471 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 108.0872 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9772 -DE/DX = -0.0003 ! ! A6 A(4,1,5) 111.6125 -DE/DX = 0.0003 ! ! A7 A(1,5,6) 110.7453 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 110.6535 -DE/DX = 0.0003 ! ! A9 A(1,5,8) 113.1658 -DE/DX = -0.0002 ! ! A10 A(6,5,7) 106.3767 -DE/DX = 0.0006 ! ! A11 A(6,5,8) 111.0872 -DE/DX = -0.0007 ! ! A12 A(7,5,8) 104.4273 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.013 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -128.9914 -DE/DX = -0.002 ! ! D2 D(2,1,5,7) -11.2824 -DE/DX = -0.0009 ! ! D3 D(2,1,5,8) 105.5194 -DE/DX = -0.001 ! ! D4 D(3,1,5,6) 110.9646 -DE/DX = -0.0009 ! ! D5 D(3,1,5,7) -131.3263 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) -14.5246 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -8.9918 -DE/DX = -0.0008 ! ! D8 D(4,1,5,7) 108.7172 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) -134.481 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 65.9392 -DE/DX = -0.0002 ! ! D11 D(6,5,8,9) -59.3661 -DE/DX = 0.0003 ! ! D12 D(7,5,8,9) -173.6482 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01714119 RMS(Int)= 0.02350633 Iteration 2 RMS(Cart)= 0.00042707 RMS(Int)= 0.02350311 Iteration 3 RMS(Cart)= 0.00001356 RMS(Int)= 0.02350311 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.02350311 Iteration 1 RMS(Cart)= 0.01016878 RMS(Int)= 0.01408478 Iteration 2 RMS(Cart)= 0.00606167 RMS(Int)= 0.01568641 Iteration 3 RMS(Cart)= 0.00362509 RMS(Int)= 0.01789782 Iteration 4 RMS(Cart)= 0.00217212 RMS(Int)= 0.01952847 Iteration 5 RMS(Cart)= 0.00130302 RMS(Int)= 0.02058984 Iteration 6 RMS(Cart)= 0.00078221 RMS(Int)= 0.02125227 Iteration 7 RMS(Cart)= 0.00046975 RMS(Int)= 0.02165834 Iteration 8 RMS(Cart)= 0.00028218 RMS(Int)= 0.02190507 Iteration 9 RMS(Cart)= 0.00016953 RMS(Int)= 0.02205427 Iteration 10 RMS(Cart)= 0.00010186 RMS(Int)= 0.02214427 Iteration 11 RMS(Cart)= 0.00006121 RMS(Int)= 0.02219846 Iteration 12 RMS(Cart)= 0.00003678 RMS(Int)= 0.02223108 Iteration 13 RMS(Cart)= 0.00002210 RMS(Int)= 0.02225069 Iteration 14 RMS(Cart)= 0.00001328 RMS(Int)= 0.02226248 Iteration 15 RMS(Cart)= 0.00000798 RMS(Int)= 0.02226957 Iteration 16 RMS(Cart)= 0.00000480 RMS(Int)= 0.02227383 Iteration 17 RMS(Cart)= 0.00000288 RMS(Int)= 0.02227639 Iteration 18 RMS(Cart)= 0.00000173 RMS(Int)= 0.02227793 Iteration 19 RMS(Cart)= 0.00000104 RMS(Int)= 0.02227885 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.02227941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056126 0.021434 -0.092070 2 1 0 -0.573182 -0.235319 -1.019663 3 1 0 -0.501669 0.899153 0.382689 4 1 0 -0.240318 -0.842299 0.553317 5 6 0 1.455112 0.193733 -0.309001 6 1 0 2.006694 -0.538092 0.297841 7 1 0 1.701883 -0.094969 -1.332852 8 8 0 1.926008 1.536989 -0.189129 9 1 0 1.819596 1.793369 0.741867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092565 0.000000 3 H 1.092838 1.805196 0.000000 4 H 1.093840 1.718571 1.769201 0.000000 5 C 1.536419 2.191598 2.192040 2.165972 0.000000 6 H 2.172631 2.912602 2.892189 2.281858 1.099122 7 H 2.154921 2.300806 2.964287 2.808608 1.092024 8 O 2.497035 3.174400 2.574379 3.302303 1.428443 9 H 2.711740 3.597770 2.513345 3.350454 1.948334 6 7 8 9 6 H 0.000000 7 H 1.717098 0.000000 8 O 2.132982 2.005398 0.000000 9 H 2.380729 2.807870 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 1.232054 -0.249676 -0.024090 2 1 0 1.795508 -0.011869 -0.929444 3 1 0 1.070059 -1.326048 0.073246 4 1 0 1.897575 0.066683 0.784294 5 6 0 -0.085941 0.536274 0.051775 6 1 0 -0.090347 1.175225 0.946085 7 1 0 -0.117718 1.256002 -0.768894 8 8 0 -1.263279 -0.255017 -0.116106 9 1 0 -1.325527 -0.839444 0.657444 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2013748 8.8532789 7.8743179 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 81.0036246527 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) = -154.065797410 A.U. after 10 cycles Convg = 0.8674D-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 = 0.1621373502D-01 E2= -0.5371455924D-01 alpha-beta T2 = 0.1022913040D+00 E2= -0.3354575463D+00 beta-beta T2 = 0.1621373502D-01 E2= -0.5371455924D-01 ANorm= 0.1065231794D+01 E2 = -0.4428866647D+00 EUMP2 = -0.15450868407454D+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=2.59D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.00D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.91D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.80D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.28D-07 Max=4.10D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.39D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.04D-08 Max=4.33D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=6.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-09 Max=1.52D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.28D-10 Max=2.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-11 Max=2.71D-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 0.001487330 -0.011333177 0.004554312 2 1 -0.001337567 0.009762030 -0.001686061 3 1 -0.000429076 0.000328068 -0.003614732 4 1 -0.000404826 0.001442162 0.004285427 5 6 -0.001652396 -0.006724543 -0.013099954 6 1 0.002845000 0.008081546 0.007860869 7 1 0.000316849 0.003470063 -0.002177621 8 8 -0.000825009 -0.005353369 0.003509732 9 1 -0.000000304 0.000327220 0.000368029 ------------------------------------------------------------------- Cartesian Forces: Max 0.013099954 RMS 0.005087500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009003025 RMS 0.003030187 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 0.01220 0.05301 0.05928 0.06628 Eigenvalues --- 0.11510 0.13819 0.14635 0.17567 0.17934 Eigenvalues --- 0.18725 0.25705 0.32769 0.33589 0.34468 Eigenvalues --- 0.34670 0.35895 0.36128 0.40337 0.53257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18997046D-03 EMin= 4.00586858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07467438 RMS(Int)= 0.00412409 Iteration 2 RMS(Cart)= 0.00413321 RMS(Int)= 0.00073995 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00073987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073987 Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00004688 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00005222 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00005956 Iteration 4 RMS(Cart)= 0.00000716 RMS(Int)= 0.00006494 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00006843 Iteration 6 RMS(Cart)= 0.00000256 RMS(Int)= 0.00007059 Iteration 7 RMS(Cart)= 0.00000153 RMS(Int)= 0.00007191 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00007271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00023 0.00000 -0.00032 -0.00032 2.06433 R2 2.06516 -0.00113 0.00000 -0.00060 -0.00060 2.06456 R3 2.06706 0.00146 0.00000 -0.00066 -0.00066 2.06640 R4 2.90341 0.00115 0.00000 0.00525 0.00525 2.90867 R5 2.07704 0.00039 0.00000 -0.00102 -0.00102 2.07602 R6 2.06363 0.00120 0.00000 -0.00023 -0.00023 2.06340 R7 2.69937 -0.00467 0.00000 0.00084 0.00084 2.70021 R8 1.83587 0.00044 0.00000 0.00032 0.00032 1.83618 A1 1.94403 -0.00346 0.00000 -0.05732 -0.05873 1.88531 A2 1.80871 0.00383 0.00000 0.05790 0.05641 1.86512 A3 1.95193 -0.00008 0.00000 0.00215 0.00062 1.95255 A4 1.88518 -0.00052 0.00000 0.00182 0.00227 1.88744 A5 1.95226 -0.00164 0.00000 -0.03392 -0.03443 1.91783 A6 1.91504 0.00238 0.00000 0.03835 0.03778 1.95282 A7 1.91877 0.00391 0.00000 0.01599 0.01407 1.93284 A8 1.90181 0.00251 0.00000 0.03196 0.03140 1.93321 A9 2.00189 -0.00289 0.00000 -0.02316 -0.02360 1.97829 A10 1.80104 0.00286 0.00000 0.05250 0.05133 1.85237 A11 1.99803 -0.00561 0.00000 -0.05987 -0.06029 1.93774 A12 1.82636 0.00009 0.00000 -0.00445 -0.00394 1.82242 A13 1.86761 0.00040 0.00000 -0.00026 -0.00026 1.86735 D1 -2.07679 -0.00900 0.00000 0.00000 0.00000 -2.07679 D2 -0.11473 -0.00223 0.00000 0.08760 0.08828 -0.02645 D3 1.92539 -0.00218 0.00000 0.08970 0.08984 2.01524 D4 2.01198 -0.00305 0.00000 0.10116 0.10040 2.11238 D5 -2.30915 0.00372 0.00000 0.18877 0.18868 -2.12047 D6 -0.26903 0.00377 0.00000 0.19087 0.19024 -0.07878 D7 -0.07982 -0.00294 0.00000 0.09508 0.09531 0.01549 D8 1.88224 0.00384 0.00000 0.18268 0.18359 2.06583 D9 -2.36083 0.00389 0.00000 0.18478 0.18516 -2.17567 D10 1.17412 -0.00133 0.00000 -0.01844 -0.01746 1.15665 D11 -1.06772 0.00105 0.00000 0.03708 0.03583 -1.03188 D12 -3.02628 0.00021 0.00000 0.00507 0.00535 -3.02094 Item Value Threshold Converged? Maximum Force 0.004673 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.207347 0.001800 NO RMS Displacement 0.074648 0.001200 NO Predicted change in Energy=-1.902122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051755 -0.000356 -0.089903 2 1 0 -0.584563 -0.287870 -0.999178 3 1 0 -0.483102 0.935519 0.272966 4 1 0 -0.250313 -0.777512 0.653283 5 6 0 1.455831 0.181017 -0.341742 6 1 0 2.039535 -0.522199 0.267895 7 1 0 1.703997 -0.040593 -1.381722 8 8 0 1.904998 1.523433 -0.147098 9 1 0 1.803372 1.722562 0.798499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092397 0.000000 3 H 1.092518 1.767858 0.000000 4 H 1.093491 1.755591 1.770115 0.000000 5 C 1.539199 2.194376 2.169470 2.195401 0.000000 6 H 2.184910 2.923401 2.913531 2.336046 1.098581 7 H 2.180156 2.333451 2.911046 2.916098 1.091905 8 O 2.480743 3.194491 2.495018 3.252742 1.428887 9 H 2.683132 3.602182 2.474588 3.238686 1.948665 6 7 8 9 6 H 0.000000 7 H 1.750933 0.000000 8 O 2.091634 2.002718 0.000000 9 H 2.318678 2.805701 0.971666 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 1.231450 -0.236015 -0.018323 2 1 0 1.837686 0.054034 -0.879530 3 1 0 1.021557 -1.305255 -0.097490 4 1 0 1.846472 -0.074708 0.871312 5 6 0 -0.088442 0.553237 0.045734 6 1 0 -0.146314 1.140054 0.972651 7 1 0 -0.149320 1.272845 -0.773237 8 8 0 -1.247222 -0.267247 -0.114749 9 1 0 -1.290352 -0.852326 0.659819 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5368763 8.9698896 7.9584450 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 81.1257096943 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) = -154.068028437 A.U. after 11 cycles Convg = 0.3571D-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 = 0.1619032430D-01 E2= -0.5367655485D-01 alpha-beta T2 = 0.1021416027D+00 E2= -0.3352355710D+00 beta-beta T2 = 0.1619032430D-01 E2= -0.5367655485D-01 ANorm= 0.1065139545D+01 E2 = -0.4425886807D+00 EUMP2 = -0.15451061711788D+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=2.58D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.10D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.43D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.49D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=1.51D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.51D-08 Max=4.77D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.85D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.62D-10 Max=2.94D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.78D-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 0.000844327 -0.002633169 0.001135604 2 1 -0.000070356 0.001841963 -0.000642635 3 1 0.000148111 0.000328305 -0.000834205 4 1 0.000307851 0.000459900 0.000810966 5 6 -0.000691045 -0.001823395 -0.002829122 6 1 0.000051912 0.001374802 0.001723425 7 1 -0.000486619 0.000768043 -0.000332438 8 8 -0.000133383 -0.000388369 0.001064975 9 1 0.000029202 0.000071920 -0.000096570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829122 RMS 0.001113236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001704311 RMS 0.000603979 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= -1.93D-03 DEPred=-1.90D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.2061D+00 1.3205D+00 Trust test= 1.02D+00 RLast= 4.40D-01 DXMaxT set to 1.32D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.01185 0.05261 0.05860 0.06600 Eigenvalues --- 0.11603 0.13874 0.14553 0.17600 0.17812 Eigenvalues --- 0.18758 0.25791 0.32874 0.33651 0.34482 Eigenvalues --- 0.34680 0.35862 0.36113 0.40292 0.53260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.79560182D-05 EMin= 4.01228899D-03 Quartic linear search produced a step of 0.26212. Iteration 1 RMS(Cart)= 0.02123767 RMS(Int)= 0.00041642 Iteration 2 RMS(Cart)= 0.00033535 RMS(Int)= 0.00024719 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024719 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001338 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 0.00008 -0.00008 0.00048 0.00040 2.06473 R2 2.06456 -0.00005 -0.00016 0.00064 0.00048 2.06504 R3 2.06640 0.00017 -0.00017 -0.00075 -0.00093 2.06547 R4 2.90867 -0.00113 0.00138 -0.00388 -0.00251 2.90616 R5 2.07602 0.00010 -0.00027 -0.00005 -0.00032 2.07570 R6 2.06340 0.00005 -0.00006 -0.00083 -0.00089 2.06251 R7 2.70021 -0.00020 0.00022 0.00248 0.00270 2.70291 R8 1.83618 -0.00008 0.00008 -0.00038 -0.00029 1.83589 A1 1.88531 -0.00042 -0.01539 0.00024 -0.01568 1.86963 A2 1.86512 0.00106 0.01479 0.00398 0.01830 1.88342 A3 1.95255 -0.00028 0.00016 -0.00130 -0.00165 1.95090 A4 1.88744 0.00031 0.00059 0.00326 0.00401 1.89145 A5 1.91783 -0.00072 -0.00902 -0.00336 -0.01258 1.90526 A6 1.95282 0.00010 0.00990 -0.00241 0.00731 1.96013 A7 1.93284 0.00021 0.00369 -0.00434 -0.00129 1.93155 A8 1.93321 0.00009 0.00823 -0.00242 0.00565 1.93886 A9 1.97829 -0.00063 -0.00619 -0.00045 -0.00681 1.97148 A10 1.85237 0.00087 0.01345 0.00516 0.01829 1.87066 A11 1.93774 -0.00075 -0.01580 0.00130 -0.01471 1.92303 A12 1.82242 0.00031 -0.00103 0.00146 0.00059 1.82300 A13 1.86735 0.00017 -0.00007 -0.00021 -0.00028 1.86706 D1 -2.07679 -0.00170 0.00000 0.00000 0.00000 -2.07679 D2 -0.02645 -0.00044 0.02314 0.00217 0.02552 -0.00094 D3 2.01524 -0.00038 0.02355 0.00209 0.02567 2.04090 D4 2.11238 -0.00051 0.02632 0.00280 0.02886 2.14123 D5 -2.12047 0.00076 0.04946 0.00497 0.05437 -2.06610 D6 -0.07878 0.00081 0.04987 0.00489 0.05452 -0.02426 D7 0.01549 -0.00047 0.02498 0.00253 0.02759 0.04308 D8 2.06583 0.00079 0.04812 0.00470 0.05311 2.11894 D9 -2.17567 0.00085 0.04853 0.00461 0.05326 -2.12241 D10 1.15665 -0.00027 -0.00458 -0.00065 -0.00492 1.15174 D11 -1.03188 0.00054 0.00939 0.00447 0.01346 -1.01843 D12 -3.02094 -0.00030 0.00140 -0.00291 -0.00141 -3.02235 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.061988 0.001800 NO RMS Displacement 0.021250 0.001200 NO Predicted change in Energy=-1.046130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049232 -0.006523 -0.088910 2 1 0 -0.584984 -0.302971 -0.993830 3 1 0 -0.475176 0.944494 0.240163 4 1 0 -0.247463 -0.757316 0.680287 5 6 0 1.454919 0.177742 -0.350885 6 1 0 2.043311 -0.519123 0.261232 7 1 0 1.699382 -0.024908 -1.395106 8 8 0 1.898555 1.520190 -0.134489 9 1 0 1.798688 1.702415 0.814538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092609 0.000000 3 H 1.092771 1.758114 0.000000 4 H 1.093000 1.767206 1.772489 0.000000 5 C 1.537873 2.192184 2.159285 2.199034 0.000000 6 H 2.182680 2.920589 2.912969 2.340937 1.098414 7 H 2.182690 2.335952 2.888346 2.938347 1.091434 8 O 2.475238 3.198492 2.471111 3.233618 1.430317 9 H 2.674227 3.601897 2.464712 3.202348 1.949619 6 7 8 9 6 H 0.000000 7 H 1.762383 0.000000 8 O 2.082390 2.004034 0.000000 9 H 2.302438 2.806427 0.971511 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 1.229789 -0.233909 -0.016494 2 1 0 1.847456 0.071791 -0.864331 3 1 0 1.004482 -1.295006 -0.148631 4 1 0 1.825845 -0.118875 0.892426 5 6 0 -0.087112 0.557956 0.044931 6 1 0 -0.154341 1.126419 0.982397 7 1 0 -0.151437 1.277133 -0.773527 8 8 0 -1.243249 -0.268875 -0.114773 9 1 0 -1.282073 -0.854743 0.659232 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3659271 9.0110175 7.9919039 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 81.1839390926 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) = -154.068121191 A.U. after 10 cycles Convg = 0.3790D-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 = 0.1619098326D-01 E2= -0.5368379322D-01 alpha-beta T2 = 0.1021220697D+00 E2= -0.3352304023D+00 beta-beta T2 = 0.1619098326D-01 E2= -0.5368379322D-01 ANorm= 0.1065130995D+01 E2 = -0.4425979887D+00 EUMP2 = -0.15451071917947D+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=9.80D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.39D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.31D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.98D-06 Max=2.99D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.60D-07 Max=4.22D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.63D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.69D-08 Max=4.87D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=7.06D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=1.38D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.73D-10 Max=3.06D-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 0.000042693 0.000417686 -0.000524345 2 1 0.000007583 -0.000398656 0.000112303 3 1 -0.000003593 0.000009332 0.000065406 4 1 0.000013583 0.000038140 0.000059574 5 6 -0.000115768 -0.000007329 0.000627072 6 1 0.000055240 -0.000266162 -0.000340987 7 1 -0.000062986 0.000026802 0.000010893 8 8 0.000063254 0.000183253 0.000008862 9 1 -0.000000007 -0.000003066 -0.000018778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627072 RMS 0.000217055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330481 RMS 0.000106995 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= -1.02D-04 DEPred=-1.05D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.2207D+00 3.8130D-01 Trust test= 9.76D-01 RLast= 1.27D-01 DXMaxT set to 1.32D+00 Eigenvalues --- 0.00401 0.01216 0.05252 0.05868 0.06612 Eigenvalues --- 0.11611 0.13878 0.14517 0.17627 0.17778 Eigenvalues --- 0.18746 0.25811 0.32819 0.33633 0.34479 Eigenvalues --- 0.34687 0.35859 0.36109 0.40353 0.53259 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=-2.73769815D-07. DIIS coeffs: 0.99430 0.00570 Iteration 1 RMS(Cart)= 0.00041189 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06473 0.00001 0.00000 -0.00002 -0.00002 2.06471 R2 2.06504 0.00003 0.00000 0.00014 0.00014 2.06518 R3 2.06547 0.00001 0.00001 0.00006 0.00006 2.06554 R4 2.90616 -0.00012 0.00001 -0.00055 -0.00054 2.90562 R5 2.07570 0.00001 0.00000 -0.00006 -0.00006 2.07565 R6 2.06251 -0.00003 0.00001 -0.00004 -0.00004 2.06247 R7 2.70291 0.00019 -0.00002 0.00060 0.00058 2.70349 R8 1.83589 -0.00002 0.00000 0.00000 0.00000 1.83589 A1 1.86963 0.00010 0.00009 0.00004 0.00013 1.86976 A2 1.88342 -0.00011 -0.00010 0.00034 0.00023 1.88365 A3 1.95090 0.00011 0.00001 0.00088 0.00089 1.95178 A4 1.89145 -0.00003 -0.00002 -0.00084 -0.00086 1.89059 A5 1.90526 0.00004 0.00007 -0.00016 -0.00009 1.90517 A6 1.96013 -0.00010 -0.00004 -0.00028 -0.00033 1.95981 A7 1.93155 0.00008 0.00001 0.00092 0.00093 1.93248 A8 1.93886 -0.00014 -0.00003 -0.00053 -0.00056 1.93829 A9 1.97148 0.00006 0.00004 -0.00002 0.00002 1.97151 A10 1.87066 -0.00010 -0.00010 0.00009 -0.00001 1.87065 A11 1.92303 0.00008 0.00008 -0.00019 -0.00011 1.92292 A12 1.82300 0.00001 0.00000 -0.00035 -0.00036 1.82265 A13 1.86706 0.00000 0.00000 -0.00014 -0.00013 1.86693 D1 -2.07679 0.00033 0.00000 0.00000 0.00000 -2.07679 D2 -0.00094 0.00017 -0.00015 0.00037 0.00023 -0.00071 D3 2.04090 0.00013 -0.00015 -0.00044 -0.00058 2.04032 D4 2.14123 0.00012 -0.00016 -0.00047 -0.00064 2.14059 D5 -2.06610 -0.00005 -0.00031 -0.00010 -0.00041 -2.06651 D6 -0.02426 -0.00009 -0.00031 -0.00091 -0.00122 -0.02549 D7 0.04308 0.00019 -0.00016 0.00087 0.00071 0.04379 D8 2.11894 0.00002 -0.00030 0.00124 0.00094 2.11987 D9 -2.12241 -0.00002 -0.00030 0.00043 0.00012 -2.12229 D10 1.15174 0.00011 0.00003 -0.00020 -0.00017 1.15156 D11 -1.01843 -0.00010 -0.00008 -0.00125 -0.00132 -1.01975 D12 -3.02235 -0.00002 0.00001 -0.00108 -0.00108 -3.02343 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-3.778796D-07 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) 1.093 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5379 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0984 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4303 -DE/DX = 0.0002 ! ! R8 R(8,9) 0.9715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1219 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 107.9118 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.7781 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 108.3721 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1632 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.3073 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 110.6698 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 111.0882 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 112.9576 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.1809 -DE/DX = -0.0001 ! ! A11 A(6,5,8) 110.1815 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 104.4504 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9749 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -118.9914 -DE/DX = 0.0003 ! ! D2 D(2,1,5,7) -0.0537 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) 116.935 -DE/DX = 0.0001 ! ! D4 D(3,1,5,6) 122.6835 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) -118.3787 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -1.3901 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) 2.4684 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) 121.4061 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -121.6052 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 65.9896 -DE/DX = 0.0001 ! ! D11 D(6,5,8,9) -58.3515 -DE/DX = -0.0001 ! ! D12 D(7,5,8,9) -173.1679 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -154.51712-154.51674-154.51566-154.51411-154.51247 R1 1.09508 1.09518 1.09500 1.09463 1.09398 R2 1.09438 1.09380 1.09339 1.09289 1.09274 R3 1.09216 1.09242 1.09279 1.09273 1.09289 R4 1.51989 1.52104 1.52354 1.52761 1.53220 R5 1.09935 1.09970 1.09983 1.09969 1.09948 R6 1.09230 1.09272 1.09286 1.09290 1.09254 R7 1.42877 1.42674 1.42585 1.42537 1.42647 R8 0.97186 0.97180 0.97168 0.97173 0.97158 A1 107.83501 108.48726 109.00963 109.30991 109.27550 A2 108.30683 107.44432 106.61679 106.09072 105.95264 A3 110.75347 110.56888 110.43408 110.21996 110.02266 A4 108.85340 108.84392 108.71161 108.55907 108.25830 A5 111.05843 111.33444 111.66738 111.98386 112.21458 A6 109.95310 110.05623 110.25212 110.48869 110.90332 A7 110.49075 110.56652 110.72097 110.74426 110.81337 A8 110.54692 110.25332 110.10643 110.10944 110.28826 A9 112.26055 112.47293 112.71188 112.95507 113.11104 A10 107.42932 106.73454 106.15751 105.80042 105.82832 A11 110.87058 111.53703 111.95723 112.08694 111.82388 A12 105.00688 104.97760 104.81088 104.72050 104.53974 A13 106.99851 107.06612 107.03032 107.00898 107.03925 D1 61.00891 71.00889 81.00867 91.00858 101.00857 D2 179.79587-171.19976-161.90613-152.32857-142.14346 D3 -63.31806 -54.40816 -45.26992 -35.65234 -25.47820 D4 -58.78436 -49.66609 -40.46100 -30.91033 -20.88490 D5 60.00260 68.12526 76.62420 85.75251 95.96307 D6 176.88867-175.08314-166.73959-157.57126-147.37168 D7 -179.32648-170.44532-161.42681-152.05927-142.09913 D8 -60.53953 -52.65397 -44.34161 -35.39642 -25.25116 D9 56.34655 64.13763 72.29460 81.27981 91.41409 D10 62.82665 63.33609 63.72739 64.69708 65.34982 D11 -61.28951 -61.55046 -61.88510 -61.24698 -60.59846 D12 -177.01705-176.76567-176.52762-175.47928-174.63979 6 7 8 9 10 Eigenvalues -- -154.51120-154.51071-154.51119-154.51247-154.51413 R1 1.09340 1.09293 1.09258 1.09240 1.09245 R2 1.09272 1.09301 1.09364 1.09442 1.09483 R3 1.09269 1.09251 1.09247 1.09259 1.09291 R4 1.53612 1.53782 1.53620 1.53216 1.52755 R5 1.09900 1.09853 1.09812 1.09795 1.09821 R6 1.09204 1.09149 1.09110 1.09101 1.09114 R7 1.42800 1.42996 1.43206 1.43332 1.43293 R8 0.97155 0.97151 0.97149 0.97161 0.97173 A1 108.90529 108.27957 107.61950 107.14462 107.04264 A2 106.36320 107.23392 108.31987 109.23422 109.73128 A3 109.67418 109.24989 108.90361 108.78326 108.82615 A4 108.01788 107.84477 107.75237 107.72547 107.79773 A5 112.30979 112.21051 111.91186 111.46132 111.03996 A6 111.36305 111.83919 112.17379 112.34209 112.26559 A7 110.76297 110.69043 110.69858 110.72735 110.68651 A8 110.62851 111.00044 111.26932 111.41759 111.34690 A9 113.15982 113.02053 112.68158 112.25938 111.97974 A10 106.28560 107.06534 107.89444 108.47252 108.68982 A11 111.17736 110.31129 109.50462 109.06134 109.09755 A12 104.43377 104.42816 104.52248 104.66594 104.82948 A13 107.00016 106.99277 106.97574 106.95064 106.95837 D1 111.00865 121.00855 131.00856 141.00878 151.00860 D2 -131.39966-120.24114-109.02087 -98.17140 -87.97154 D3 -14.61019 -3.29881 8.00101 18.85568 29.03411 D4 -10.23267 0.91313 12.15260 23.08681 33.43329 D5 107.35902 119.66343 132.12317 143.90664 154.45314 D6 -135.85151-123.39423-110.85496 -99.06629 -88.54121 D7 -131.53200-120.43427-109.10106 -97.92817 -87.32184 D8 -13.94032 -1.68397 10.86951 22.89165 33.69802 D9 102.84916 115.25837 127.89139 139.91873 150.70367 D10 65.74778 65.87541 65.86788 65.36704 64.12025 D11 -59.64846 -58.63890 -57.80391 -57.72796 -58.75932 D12 -173.86917-173.36863-173.17517-173.63730-175.02037 11 12 13 14 15 Eigenvalues -- -154.51569-154.51676-154.51712-154.51671-154.51560 R1 1.09236 1.09223 1.09221 1.09203 1.09196 R2 1.09526 1.09532 1.09503 1.09469 1.09415 R3 1.09337 1.09391 1.09439 1.09484 1.09507 R4 1.52344 1.52061 1.51997 1.52062 1.52334 R5 1.09854 1.09893 1.09942 1.09969 1.09977 R6 1.09148 1.09187 1.09230 1.09269 1.09290 R7 1.43193 1.43038 1.42851 1.42706 1.42608 R8 0.97181 0.97178 0.97183 0.97177 0.97170 A1 107.25548 107.73250 108.32428 108.86259 109.21883 A2 109.76327 109.45599 108.80194 108.08769 107.37299 A3 109.11285 109.44102 109.99772 110.49319 111.00229 A4 107.82003 107.87404 107.82481 107.78129 107.72254 A5 110.75286 110.70556 110.73459 110.92357 111.03403 A6 112.01713 111.54065 111.07516 110.59781 110.36283 A7 110.61275 110.48499 110.49178 110.48847 110.59195 A8 111.19800 110.82487 110.53882 110.19144 109.99771 A9 111.86372 112.06978 112.26441 112.64687 112.94794 A10 108.49261 108.04105 107.39645 106.72060 106.13936 A11 109.53956 110.18481 110.91371 111.52427 111.94520 A12 104.93839 105.03635 104.99742 104.96258 104.83221 A13 106.96535 106.96433 107.01737 107.02640 107.04804 D1 161.00896 171.00869-178.99125-168.99141-158.99133 D2 -78.37074 -69.26816 -60.24955 -51.30324 -42.07225 D3 38.60030 47.71481 56.62187 65.53760 74.66583 D4 43.16726 52.40797 61.30572 70.18437 79.31318 D5 163.78756 172.13111-179.95258-172.12745-163.76774 D6 -79.24140 -70.88591 -63.08115 -55.28661 -47.02966 D7 -77.24593 -67.72153 -58.47324 -49.35129 -40.06726 D8 43.37438 52.00161 60.26847 68.33689 76.85182 D9 160.34541 168.98459 177.13989-174.82228-166.41010 D10 63.59220 62.96347 62.86028 62.87246 63.34784 D11 -59.42709 -60.49926 -61.29257 -62.03446 -62.26943 D12 -175.72398-176.62973-176.99707-177.21867-176.89688 16 17 18 19 Eigenvalues -- -154.51401-154.51234-154.51109-154.51072 R1 1.09188 1.09196 1.09219 1.09261 R2 1.09361 1.09308 1.09269 1.09277 R3 1.09498 1.09454 1.09384 1.09300 R4 1.52748 1.53236 1.53662 1.53787 R5 1.09964 1.09930 1.09885 1.09841 R6 1.09288 1.09257 1.09199 1.09143 R7 1.42594 1.42668 1.42825 1.43032 R8 0.97161 0.97154 0.97143 0.97151 A1 109.25726 108.86680 108.08734 107.12186 A2 106.89579 106.79463 107.17494 107.91184 A3 111.38652 111.65353 111.74707 111.77814 A4 107.71829 107.82050 108.08719 108.37214 A5 111.02533 110.70126 109.97722 109.16316 A6 110.40292 110.84473 111.61249 112.30730 A7 110.67518 110.74689 110.74533 110.66976 A8 109.98040 110.21291 110.65350 111.08822 A9 113.20496 113.28957 113.16577 112.95758 A10 105.79573 105.84684 106.37666 107.18089 A11 112.06108 111.78166 111.08721 110.18147 A12 104.67936 104.51704 104.42726 104.45039 A13 107.05030 107.03775 107.01296 106.97488 D1 -148.99136-138.99138-128.99142-118.99140 D2 -32.45365 -22.20698 -11.28237 -0.05368 D3 84.24139 94.49181 105.51942 116.93497 D4 89.00365 99.54467 110.96460 122.68354 D5 -154.45864-143.67093-131.32635-118.37874 D6 -37.76360 -26.97214 -14.52455 -1.39009 D7 -30.39196 -20.05635 -8.99180 2.46841 D8 86.14575 96.72805 108.71724 121.40614 D9 -157.15921-146.57316-134.48096-121.60521 D10 64.11571 65.06729 65.93919 65.98957 D11 -61.91603 -60.90015 -59.36609 -58.35155 D12 -176.10751-174.93109-173.64825-173.16789 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049232 -0.006523 -0.088910 2 1 0 -0.584984 -0.302971 -0.993830 3 1 0 -0.475176 0.944494 0.240163 4 1 0 -0.247463 -0.757316 0.680287 5 6 0 1.454919 0.177742 -0.350885 6 1 0 2.043311 -0.519123 0.261232 7 1 0 1.699382 -0.024908 -1.395106 8 8 0 1.898555 1.520190 -0.134489 9 1 0 1.798688 1.702415 0.814538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092609 0.000000 3 H 1.092771 1.758114 0.000000 4 H 1.093000 1.767206 1.772489 0.000000 5 C 1.537873 2.192184 2.159285 2.199034 0.000000 6 H 2.182680 2.920589 2.912969 2.340937 1.098414 7 H 2.182690 2.335952 2.888346 2.938347 1.091434 8 O 2.475238 3.198492 2.471111 3.233618 1.430317 9 H 2.674227 3.601897 2.464712 3.202348 1.949619 6 7 8 9 6 H 0.000000 7 H 1.762383 0.000000 8 O 2.082390 2.004034 0.000000 9 H 2.302438 2.806427 0.971511 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 1.229789 -0.233909 -0.016494 2 1 0 1.847456 0.071791 -0.864331 3 1 0 1.004482 -1.295006 -0.148631 4 1 0 1.825845 -0.118875 0.892426 5 6 0 -0.087112 0.557956 0.044931 6 1 0 -0.154341 1.126419 0.982397 7 1 0 -0.151437 1.277133 -0.773527 8 8 0 -1.243249 -0.268875 -0.114773 9 1 0 -1.282073 -0.854743 0.659232 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3659271 9.0110175 7.9919039 ********************************************************************** 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 -- -20.55625 -11.27548 -11.21840 -1.34627 -1.00574 Alpha occ. eigenvalues -- -0.84560 -0.67973 -0.61651 -0.59870 -0.54450 Alpha occ. eigenvalues -- -0.51942 -0.47591 -0.43731 Alpha virt. eigenvalues -- 0.22149 0.27007 0.27419 0.28126 0.31991 Alpha virt. eigenvalues -- 0.38475 0.41600 0.44160 0.73914 0.74445 Alpha virt. eigenvalues -- 0.79065 0.83138 0.90634 0.96095 1.07525 Alpha virt. eigenvalues -- 1.12391 1.12878 1.14972 1.17759 1.19125 Alpha virt. eigenvalues -- 1.22640 1.26098 1.28778 1.42519 1.59262 Alpha virt. eigenvalues -- 1.67708 1.78350 1.86507 2.05021 2.11324 Alpha virt. eigenvalues -- 2.24386 2.26612 2.37649 2.42483 2.56731 Alpha virt. eigenvalues -- 2.60512 2.74245 2.76435 2.83927 2.98303 Alpha virt. eigenvalues -- 3.18657 4.13818 4.57365 4.84085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217323 0.386120 0.385636 0.382375 0.309964 -0.054437 2 H 0.386120 0.519488 -0.022457 -0.026050 -0.031122 0.003199 3 H 0.385636 -0.022457 0.515747 -0.024624 -0.038800 0.003197 4 H 0.382375 -0.026050 -0.024624 0.538095 -0.033226 -0.003959 5 C 0.309964 -0.031122 -0.038800 -0.033226 4.779557 0.401690 6 H -0.054437 0.003199 0.003197 -0.003959 0.401690 0.582014 7 H -0.044391 -0.004797 0.001983 0.002842 0.411613 -0.034910 8 O -0.050383 0.002503 0.000250 0.002114 0.220040 -0.036797 9 H -0.002216 -0.000075 0.001955 0.000138 -0.027792 -0.005160 7 8 9 1 C -0.044391 -0.050383 -0.002216 2 H -0.004797 0.002503 -0.000075 3 H 0.001983 0.000250 0.001955 4 H 0.002842 0.002114 0.000138 5 C 0.411613 0.220040 -0.027792 6 H -0.034910 -0.036797 -0.005160 7 H 0.524318 -0.038025 0.005753 8 O -0.038025 8.384180 0.256064 9 H 0.005753 0.256064 0.342849 Mulliken atomic charges: 1 1 C -0.529991 2 H 0.173191 3 H 0.177113 4 H 0.162297 5 C 0.008076 6 H 0.145162 7 H 0.175614 8 O -0.739946 9 H 0.428483 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017389 5 C 0.328852 8 O -0.311463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 197.1522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3389 Y= -0.0641 Z= 1.4062 Tot= 1.9427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4846 YY= -18.5902 ZZ= -18.9305 XY= 0.9048 XZ= -2.1519 YZ= -1.5548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4828 YY= 1.4115 ZZ= 1.0712 XY= 0.9048 XZ= -2.1519 YZ= -1.5548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9668 YYY= -2.5404 ZZZ= 0.9661 XYY= -3.4678 XXY= -1.5023 XXZ= 2.6565 XZZ= -2.2123 YZZ= -0.2753 YYZ= 0.8174 XYZ= 1.8252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.3316 YYYY= -52.6452 ZZZZ= -32.8477 XXXY= 5.5425 XXXZ= -4.4366 YYYX= 3.5081 YYYZ= -1.9545 ZZZX= -1.4896 ZZZY= -1.6176 XXYY= -34.5289 XXZZ= -29.7142 YYZZ= -13.6599 XXYZ= -2.7726 YYXZ= -1.7454 ZZXY= 1.9030 N-N= 8.118393909257D+01 E-N=-5.239878342842D+02 KE= 1.537233653246D+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,-0.0492315839,-0.006522681,-0.0889096759\H ,-0.5849844565,-0.3029714351,-0.9938299638\H,-0.4751756084,0.944493516 9,0.2401627628\H,-0.2474627977,-0.7573160374,0.6802868263\C,1.45491905 37,0.177741943,-0.3508845946\H,2.0433106871,-0.519122883,0.2612322286\ H,1.6993820298,-0.0249076817,-1.3951061988\O,1.8985549775,1.5201901774 ,-0.1344894764\H,1.7986876713,1.7024150705,0.8145381577\\Version=AM64L -G09RevA.01\State=1-A\HF=-154.0741331,-154.0737984,-154.0727705,-154.0 713165,-154.0697774,-154.0685907,-154.0681231,-154.0685182,-154.069657 8,-154.071205,-154.0726931,-154.0737483,-154.0741416,-154.0737772,-154 .0727398,-154.0712512,-154.0696907,-154.0685246,-154.0681212\MP2=-154. 5171224,-154.5167385,-154.5156588,-154.5141123,-154.5124712,-154.51119 75,-154.5107099,-154.5111898,-154.512472,-154.5141309,-154.5156862,-15 4.5167567,-154.5171221,-154.5167111,-154.5155994,-154.5140122,-154.512 3378,-154.5110902,-154.5107192\RMSD=7.594e-09,1.749e-09,9.840e-09,3.03 9e-09,8.840e-09,6.319e-09,3.903e-09,3.605e-09,8.757e-09,9.461e-09,6.26 3e-09,6.014e-09,7.108e-09,6.266e-09,7.036e-09,5.837e-09,3.781e-09,3.28 1e-09,3.790e-09\PG=C01 [X(C2H6O1)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 12 minutes 45.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 2 22:29:45 2015.