Entering Gaussian System, Link 0=g09 Input=ETOH.scan2.pos.com Output=ETOH.scan2.pos.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107850/Gau-9803.inp -scrdir=/scratch/cmayne2/107850/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9805. 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.scan2.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 1 5 8 9 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 estimate D2E/DX2 ! ! 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 Scan ! ! 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 --- 0.00502 0.03994 0.05649 0.05737 0.05785 Eigenvalues --- 0.11674 0.12316 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22013 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=-2.05442158D-06 EMin= 5.01838151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049832 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 -0.00007 -0.00007 1.88210 A2 1.89074 -0.00008 0.00000 -0.00045 -0.00045 1.89029 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 0.00015 0.00015 1.93835 A6 1.91906 0.00002 0.00000 -0.00003 -0.00003 1.91903 A7 1.92924 -0.00008 0.00000 -0.00073 -0.00073 1.92851 A8 1.92898 0.00003 0.00000 0.00033 0.00033 1.92931 A9 1.95919 0.00003 0.00000 0.00014 0.00014 1.95933 A10 1.87481 0.00002 0.00000 0.00016 0.00016 1.87497 A11 1.93534 0.00000 0.00000 -0.00022 -0.00022 1.93512 A12 1.83227 0.00000 0.00000 0.00040 0.00040 1.83267 A13 1.86675 0.00012 0.00000 0.00072 0.00072 1.86748 D1 1.06481 0.00000 0.00000 0.00028 0.00028 1.06509 D2 3.13805 0.00000 0.00000 0.00022 0.00022 3.13827 D3 -1.10600 0.00004 0.00000 0.00102 0.00102 -1.10498 D4 -1.02526 -0.00004 0.00000 -0.00047 -0.00047 -1.02573 D5 1.04798 -0.00005 0.00000 -0.00053 -0.00053 1.04745 D6 3.08711 0.00000 0.00000 0.00027 0.00027 3.08738 D7 -3.13001 0.00001 0.00000 0.00042 0.00042 -3.12959 D8 -1.05677 0.00000 0.00000 0.00036 0.00036 -1.05641 D9 0.98237 0.00005 0.00000 0.00116 0.00116 0.98353 D10 1.09752 -0.00005 0.00000 0.00000 0.00000 1.09752 D11 -1.06990 0.00003 0.00000 0.00102 0.00102 -1.06888 D12 -3.08941 0.00000 0.00000 0.00073 0.00073 -3.08868 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.027252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028836 0.004326 -0.004851 2 1 0 -0.497577 0.932856 0.337651 3 1 0 -0.347083 -0.799270 0.666425 4 1 0 -0.392198 -0.212251 -1.011761 5 6 0 1.485105 0.138050 -0.017389 6 1 0 1.861714 0.344146 0.994670 7 1 0 1.949128 -0.790915 -0.356254 8 8 0 1.932959 1.133122 -0.939687 9 1 0 1.574788 1.983937 -0.635803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095077 0.000000 3 H 1.094375 1.769463 0.000000 4 H 1.092157 1.772932 1.778464 0.000000 5 C 1.519888 2.165364 2.168659 2.153080 0.000000 6 H 2.165341 2.518831 2.508770 3.068463 1.099352 7 H 2.160610 3.072338 2.513668 2.499269 1.092302 8 O 2.448825 2.753036 3.392982 2.687300 1.428767 9 H 2.624609 2.519342 3.624310 2.972140 1.948789 6 7 8 9 6 H 0.000000 7 H 1.766635 0.000000 8 O 2.090286 2.010616 0.000000 9 H 2.330168 2.813909 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 1.210394 -0.242363 -0.021772 2 1 0 1.264128 -0.961944 0.801946 3 1 0 2.085140 0.411672 0.046884 4 1 0 1.255512 -0.794444 -0.963036 5 6 0 -0.078422 0.560269 0.047472 6 1 0 -0.127416 1.129461 0.986724 7 1 0 -0.126875 1.279069 -0.773566 8 8 0 -1.236730 -0.261042 -0.111101 9 1 0 -1.248478 -0.882915 0.635660 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1643894 9.2091060 8.1306429 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 81.5464578225 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) = -154.074132962 A.U. after 8 cycles Convg = 0.3554D-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 = 0.1627500249D-01 E2= -0.5386762131D-01 alpha-beta T2 = 0.1020273350D+00 E2= -0.3352542441D+00 beta-beta T2 = 0.1627500249D-01 E2= -0.5386762131D-01 ANorm= 0.1065165405D+01 E2 = -0.4429894867D+00 EUMP2 = -0.15451712244834D+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=9.40D-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=4.84D-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=1.23D-08 Max=5.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-10 Max=2.95D-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. 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 0.000053705 0.000016119 0.000015541 2 1 0.000002285 -0.000009645 0.000000499 3 1 -0.000007986 -0.000006387 -0.000015900 4 1 -0.000035897 -0.000021151 -0.000008342 5 6 0.000036065 0.000111963 -0.000086935 6 1 0.000001393 -0.000021836 0.000031943 7 1 -0.000020760 0.000002437 0.000007114 8 8 -0.000043863 -0.000039663 0.000085631 9 1 0.000015058 -0.000031835 -0.000029550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111963 RMS 0.000039427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095027 RMS 0.000023831 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=-1.03D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 3.47D-03 DXNew= 5.0454D-01 1.0420D-02 Trust test= 1.07D+00 RLast= 3.47D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00503 0.04205 0.05547 0.05731 0.05816 Eigenvalues --- 0.11545 0.12260 0.15080 0.16000 0.16000 Eigenvalues --- 0.16399 0.21920 0.30306 0.33187 0.34099 Eigenvalues --- 0.34305 0.34551 0.35475 0.39064 0.52246 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=-4.15761327D-08. DIIS coeffs: 1.07835 -0.07835 Iteration 1 RMS(Cart)= 0.00022303 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06940 -0.00001 -0.00004 -0.00001 -0.00005 2.06935 R2 2.06807 0.00000 0.00010 -0.00005 0.00005 2.06812 R3 2.06388 0.00002 0.00002 0.00007 0.00009 2.06396 R4 2.87217 -0.00001 -0.00001 -0.00003 -0.00004 2.87213 R5 2.07747 0.00003 -0.00001 0.00009 0.00008 2.07755 R6 2.06415 -0.00001 -0.00001 -0.00004 -0.00005 2.06410 R7 2.69998 -0.00010 -0.00007 -0.00022 -0.00029 2.69969 R8 1.83655 -0.00004 -0.00007 -0.00006 -0.00013 1.83642 A1 1.88210 0.00000 -0.00001 -0.00003 -0.00004 1.88206 A2 1.89029 -0.00001 -0.00004 0.00001 -0.00002 1.89027 A3 1.93301 0.00000 0.00009 -0.00003 0.00006 1.93307 A4 1.89985 -0.00003 -0.00006 -0.00024 -0.00030 1.89955 A5 1.93835 0.00000 0.00001 -0.00002 -0.00001 1.93834 A6 1.91903 0.00004 0.00000 0.00030 0.00029 1.91933 A7 1.92851 -0.00002 -0.00006 -0.00002 -0.00008 1.92843 A8 1.92931 -0.00002 0.00003 -0.00030 -0.00027 1.92904 A9 1.95933 0.00002 0.00001 0.00014 0.00015 1.95948 A10 1.87497 0.00000 0.00001 -0.00011 -0.00010 1.87487 A11 1.93512 0.00002 -0.00002 0.00032 0.00030 1.93542 A12 1.83267 0.00000 0.00003 -0.00005 -0.00002 1.83265 A13 1.86748 0.00003 0.00006 0.00016 0.00022 1.86769 D1 1.06509 0.00001 0.00002 0.00003 0.00005 1.06514 D2 3.13827 -0.00001 0.00002 -0.00031 -0.00029 3.13798 D3 -1.10498 -0.00001 0.00008 -0.00048 -0.00040 -1.10538 D4 -1.02573 0.00001 -0.00004 0.00010 0.00006 -1.02567 D5 1.04745 -0.00001 -0.00004 -0.00024 -0.00028 1.04717 D6 3.08738 -0.00001 0.00002 -0.00041 -0.00039 3.08700 D7 -3.12959 0.00002 0.00003 0.00022 0.00026 -3.12934 D8 -1.05641 0.00000 0.00003 -0.00012 -0.00009 -1.05650 D9 0.98353 0.00000 0.00009 -0.00029 -0.00019 0.98333 D10 1.09752 0.00000 0.00000 0.00000 0.00000 1.09752 D11 -1.06888 0.00000 0.00008 -0.00032 -0.00024 -1.06912 D12 -3.08868 -0.00001 0.00006 -0.00032 -0.00026 -3.08894 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.353326D-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) 107.8362 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3056 -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) 111.0591 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9525 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4954 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.5413 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.2612 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4278 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8742 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0044 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9985 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.025 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.8095 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -63.3107 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.7703 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0143 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 176.894 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3123 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.5278 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.3519 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 62.8832 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -61.2423 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) -176.9685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02434914 RMS(Int)= 0.02132824 Iteration 2 RMS(Cart)= 0.00064220 RMS(Int)= 0.02131528 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.02131528 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.02131528 Iteration 1 RMS(Cart)= 0.01194030 RMS(Int)= 0.01050368 Iteration 2 RMS(Cart)= 0.00587274 RMS(Int)= 0.01174454 Iteration 3 RMS(Cart)= 0.00289302 RMS(Int)= 0.01310874 Iteration 4 RMS(Cart)= 0.00142660 RMS(Int)= 0.01391054 Iteration 5 RMS(Cart)= 0.00070386 RMS(Int)= 0.01433168 Iteration 6 RMS(Cart)= 0.00034738 RMS(Int)= 0.01454511 Iteration 7 RMS(Cart)= 0.00017146 RMS(Int)= 0.01465176 Iteration 8 RMS(Cart)= 0.00008464 RMS(Int)= 0.01470471 Iteration 9 RMS(Cart)= 0.00004178 RMS(Int)= 0.01473093 Iteration 10 RMS(Cart)= 0.00002063 RMS(Int)= 0.01474389 Iteration 11 RMS(Cart)= 0.00001018 RMS(Int)= 0.01475029 Iteration 12 RMS(Cart)= 0.00000503 RMS(Int)= 0.01475345 Iteration 13 RMS(Cart)= 0.00000248 RMS(Int)= 0.01475501 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.01475578 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.01475616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037995 -0.009090 -0.005656 2 1 0 -0.534131 0.909052 0.326130 3 1 0 -0.341839 -0.816445 0.667836 4 1 0 -0.385982 -0.241713 -1.014487 5 6 0 1.472033 0.163959 -0.004418 6 1 0 1.906201 0.371043 0.984317 7 1 0 1.887795 -0.783719 -0.354197 8 8 0 1.909098 1.133787 -0.958089 9 1 0 1.662820 2.007126 -0.608437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.094411 1.769486 0.000000 4 H 1.092222 1.772981 1.778335 0.000000 5 C 1.519912 2.165437 2.168698 2.153377 0.000000 6 H 2.214599 2.584160 2.562025 3.102385 1.099538 7 H 2.104804 3.032168 2.452935 2.428954 1.092381 8 O 2.450401 2.769312 3.393192 2.676298 1.428663 9 H 2.705780 2.627884 3.690540 3.069160 1.948975 6 7 8 9 6 H 0.000000 7 H 1.767889 0.000000 8 O 2.086798 2.010464 0.000000 9 H 2.296273 2.811417 0.972436 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 1.215219 -0.243173 -0.010026 2 1 0 1.279485 -0.938450 0.833582 3 1 0 2.087111 0.416927 0.032476 4 1 0 1.255904 -0.821931 -0.935409 5 6 0 -0.077155 0.554745 0.046808 6 1 0 -0.181330 1.190647 0.937740 7 1 0 -0.068952 1.210974 -0.826457 8 8 0 -1.232558 -0.268747 -0.120475 9 1 0 -1.340129 -0.777624 0.701172 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4138156 9.1454760 8.1203407 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 81.4962762100 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) = -154.073018382 A.U. after 11 cycles Convg = 0.3526D-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 = 0.1627306401D-01 E2= -0.5386746882D-01 alpha-beta T2 = 0.1020784577D+00 E2= -0.3353289144D+00 beta-beta T2 = 0.1627306401D-01 E2= -0.5386746882D-01 ANorm= 0.1065187582D+01 E2 = -0.4430638521D+00 EUMP2 = -0.15451608223403D+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=2.76D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.72D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.76D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=2.00D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.06D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.42D-07 Max=4.57D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.89D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.59D-08 Max=5.39D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.07D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.58D-09 Max=1.34D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.98D-10 Max=4.20D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.14D-11 Max=2.66D-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 -0.001496407 0.007199862 0.006848672 2 1 -0.001451828 -0.000211078 -0.000242994 3 1 0.000229811 -0.000127046 0.000021887 4 1 0.001496268 0.000206765 0.000129543 5 6 0.001277066 -0.009337794 -0.009052095 6 1 -0.005485044 -0.000139053 0.000748006 7 1 0.006029511 0.000917935 0.001023551 8 8 -0.000146967 0.002092197 0.001342803 9 1 -0.000452409 -0.000601789 -0.000819374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337794 RMS 0.003614152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008586543 RMS 0.002617782 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 --- 0.00503 0.04077 0.05568 0.05735 0.05895 Eigenvalues --- 0.11502 0.12418 0.15078 0.16000 0.16000 Eigenvalues --- 0.16398 0.21908 0.30306 0.33194 0.34100 Eigenvalues --- 0.34306 0.34551 0.35481 0.39065 0.52250 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73218632D-03 EMin= 5.02892093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02602996 RMS(Int)= 0.00080853 Iteration 2 RMS(Cart)= 0.00066657 RMS(Int)= 0.00045980 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00045980 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001825 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001936 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 0.00041 0.00000 0.00220 0.00220 2.07161 R2 2.06814 0.00004 0.00000 -0.00351 -0.00351 2.06463 R3 2.06400 -0.00064 0.00000 -0.00203 -0.00203 2.06197 R4 2.87222 0.00040 0.00000 0.00143 0.00143 2.87365 R5 2.07782 -0.00152 0.00000 -0.00348 -0.00348 2.07435 R6 2.06430 0.00117 0.00000 0.00336 0.00336 2.06766 R7 2.69978 0.00048 0.00000 0.00146 0.00146 2.70124 R8 1.83764 -0.00072 0.00000 0.00058 0.00058 1.83822 A1 1.88207 -0.00059 0.00000 0.00125 0.00122 1.88329 A2 1.89027 -0.00008 0.00000 0.00057 0.00064 1.89091 A3 1.93307 0.00257 0.00000 0.01541 0.01543 1.94850 A4 1.89952 0.00089 0.00000 0.00064 0.00056 1.90007 A5 1.93833 -0.00036 0.00000 -0.00265 -0.00271 1.93562 A6 1.91935 -0.00241 0.00000 -0.01501 -0.01502 1.90433 A7 1.99816 -0.00758 0.00000 -0.05981 -0.05977 1.93839 A8 1.85365 0.00859 0.00000 0.06797 0.06820 1.92185 A9 1.96133 -0.00080 0.00000 -0.00474 -0.00576 1.95557 A10 1.87657 -0.00087 0.00000 -0.00342 -0.00230 1.87428 A11 1.93009 0.00348 0.00000 0.00479 0.00347 1.93355 A12 1.83251 -0.00214 0.00000 0.00402 0.00329 1.83580 A13 1.86728 0.00040 0.00000 0.00200 0.00200 1.86929 D1 1.08366 -0.00064 0.00000 -0.01347 -0.01276 1.07090 D2 -3.13167 -0.00029 0.00000 -0.00633 -0.00681 -3.13848 D3 -1.13729 0.00175 0.00000 0.03567 0.03551 -1.10178 D4 -1.00716 -0.00136 0.00000 -0.02349 -0.02279 -1.02995 D5 1.06069 -0.00101 0.00000 -0.01635 -0.01683 1.04386 D6 3.05507 0.00103 0.00000 0.02566 0.02548 3.08056 D7 -3.11080 -0.00066 0.00000 -0.01264 -0.01199 -3.12279 D8 -1.04295 -0.00031 0.00000 -0.00550 -0.00604 -1.04899 D9 0.95144 0.00173 0.00000 0.03650 0.03628 0.98771 D10 1.27205 -0.00601 0.00000 0.00000 0.00000 1.27205 D11 -0.98471 0.00203 0.00000 0.08113 0.08139 -0.90331 D12 -3.00389 0.00254 0.00000 0.08064 0.08061 -2.92327 Item Value Threshold Converged? Maximum Force 0.005995 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.095560 0.001800 NO RMS Displacement 0.026023 0.001200 NO Predicted change in Energy=-8.843431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040213 -0.003982 -0.000898 2 1 0 -0.533056 0.918714 0.326981 3 1 0 -0.341384 -0.805196 0.678092 4 1 0 -0.391675 -0.242497 -1.005980 5 6 0 1.472796 0.146518 -0.025220 6 1 0 1.863280 0.368590 0.976353 7 1 0 1.938363 -0.785928 -0.358350 8 8 0 1.898630 1.134651 -0.966254 9 1 0 1.671259 2.003131 -0.591723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096251 0.000000 3 H 1.092554 1.769712 0.000000 4 H 1.091148 1.773466 1.776304 0.000000 5 C 1.520670 2.178020 2.166023 2.142305 0.000000 6 H 2.171892 2.542980 2.515408 3.063966 1.097698 7 H 2.157307 3.079512 2.504362 2.478673 1.094159 8 O 2.446939 2.762640 3.388885 2.672753 1.429436 9 H 2.703093 2.622782 3.681014 3.077360 1.951237 6 7 8 9 6 H 0.000000 7 H 1.766347 0.000000 8 O 2.088497 2.014883 0.000000 9 H 2.273205 2.811522 0.972742 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 1.214026 -0.243756 -0.015533 2 1 0 1.277229 -0.971369 0.801995 3 1 0 2.084222 0.413445 0.051703 4 1 0 1.253634 -0.785974 -0.961596 5 6 0 -0.076997 0.557483 0.045387 6 1 0 -0.141076 1.131958 0.978561 7 1 0 -0.115537 1.272408 -0.782007 8 8 0 -1.230498 -0.270197 -0.120958 9 1 0 -1.336659 -0.781254 0.699882 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2200028 9.1699680 8.1303660 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 81.4922759081 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) = -154.073945330 A.U. after 10 cycles Convg = 0.8063D-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 = 0.1626872371D-01 E2= -0.5385241462D-01 alpha-beta T2 = 0.1020387256D+00 E2= -0.3352641154D+00 beta-beta T2 = 0.1626872371D-01 E2= -0.5385241462D-01 ANorm= 0.1065164857D+01 E2 = -0.4429689446D+00 EUMP2 = -0.15451691427417D+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=2.74D-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=3.36D-04 Max=3.14D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.93D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.06D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.57D-07 Max=4.79D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.72D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=7.60D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.34D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=4.33D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.98D-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 0.000620184 0.000982057 -0.000162355 2 1 0.001548932 -0.000487584 -0.000345898 3 1 -0.000528828 -0.001076384 0.000765819 4 1 -0.001129390 -0.000006217 -0.000370359 5 6 -0.000331355 -0.000279197 -0.001023180 6 1 -0.000032433 -0.000119007 0.000879421 7 1 -0.000413461 0.000991018 0.000318616 8 8 0.000874788 0.001266598 0.000892797 9 1 -0.000608436 -0.001271284 -0.000954860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548932 RMS 0.000791436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002016323 RMS 0.000745468 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= -8.32D-04 DEPred=-8.84D-04 R= 9.41D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8701D-01 Trust test= 9.41D-01 RLast= 1.62D-01 DXMaxT set to 4.87D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.04162 0.05673 0.05707 0.05868 Eigenvalues --- 0.11163 0.11573 0.15139 0.15998 0.16007 Eigenvalues --- 0.18178 0.21921 0.30358 0.33731 0.34147 Eigenvalues --- 0.34306 0.34719 0.35452 0.39085 0.52207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90141710D-05 EMin= 5.03252717D-03 Quartic linear search produced a step of -0.03723. Iteration 1 RMS(Cart)= 0.00711810 RMS(Int)= 0.00004430 Iteration 2 RMS(Cart)= 0.00003907 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002150 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07161 -0.00121 -0.00008 -0.00348 -0.00356 2.06805 R2 2.06463 0.00141 0.00013 0.00434 0.00447 2.06910 R3 2.06197 0.00071 0.00008 0.00199 0.00207 2.06404 R4 2.87365 -0.00045 -0.00005 -0.00141 -0.00147 2.87218 R5 2.07435 0.00077 0.00013 0.00188 0.00201 2.07636 R6 2.06766 -0.00112 -0.00013 -0.00292 -0.00305 2.06461 R7 2.70124 0.00012 -0.00005 -0.00019 -0.00024 2.70100 R8 1.83822 -0.00136 -0.00002 -0.00298 -0.00300 1.83521 A1 1.88329 0.00061 -0.00005 0.00139 0.00134 1.88463 A2 1.89091 0.00001 -0.00002 -0.00136 -0.00135 1.88956 A3 1.94850 -0.00202 -0.00057 -0.01211 -0.01267 1.93583 A4 1.90007 -0.00059 -0.00002 -0.00040 -0.00047 1.89961 A5 1.93562 0.00035 0.00010 0.00250 0.00258 1.93820 A6 1.90433 0.00163 0.00056 0.00998 0.01053 1.91486 A7 1.93839 -0.00081 0.00223 -0.00791 -0.00569 1.93270 A8 1.92185 0.00046 -0.00254 0.00530 0.00275 1.92459 A9 1.95557 0.00020 0.00021 0.00098 0.00123 1.95680 A10 1.87428 0.00005 0.00009 -0.00087 -0.00082 1.87346 A11 1.93355 0.00038 -0.00013 0.00434 0.00427 1.93782 A12 1.83580 -0.00023 -0.00012 -0.00141 -0.00151 1.83429 A13 1.86929 -0.00006 -0.00007 0.00028 0.00021 1.86949 D1 1.07090 -0.00003 0.00048 -0.00666 -0.00620 1.06470 D2 -3.13848 -0.00019 0.00025 -0.00933 -0.00904 3.13566 D3 -1.10178 -0.00006 -0.00132 -0.00711 -0.00841 -1.11019 D4 -1.02995 0.00032 0.00085 -0.00196 -0.00113 -1.03108 D5 1.04386 0.00016 0.00063 -0.00463 -0.00397 1.03988 D6 3.08056 0.00029 -0.00095 -0.00240 -0.00334 3.07722 D7 -3.12279 -0.00022 0.00045 -0.00940 -0.00900 -3.13179 D8 -1.04899 -0.00037 0.00022 -0.01207 -0.01184 -1.06083 D9 0.98771 -0.00025 -0.00135 -0.00984 -0.01121 0.97651 D10 1.27205 -0.00098 0.00000 0.00000 0.00000 1.27205 D11 -0.90331 -0.00035 -0.00303 0.00636 0.00332 -0.90000 D12 -2.92327 -0.00046 -0.00300 0.00605 0.00305 -2.92022 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.022956 0.001800 NO RMS Displacement 0.007120 0.001200 NO Predicted change in Energy=-4.079980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039149 -0.006477 -0.002935 2 1 0 -0.520908 0.917645 0.331047 3 1 0 -0.342683 -0.810275 0.675758 4 1 0 -0.400936 -0.237454 -1.007303 5 6 0 1.472779 0.147301 -0.025376 6 1 0 1.856079 0.370392 0.979906 7 1 0 1.942981 -0.782431 -0.354259 8 8 0 1.899411 1.133813 -0.967555 9 1 0 1.670426 2.001488 -0.596284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094366 0.000000 3 H 1.094920 1.770960 0.000000 4 H 1.092242 1.771956 1.778823 0.000000 5 C 1.519894 2.166854 2.168973 2.150122 0.000000 6 H 2.167925 2.523999 2.514167 3.067995 1.098763 7 H 2.157400 3.070938 2.507184 2.493474 1.092546 8 O 2.447196 2.755185 3.392189 2.678348 1.429309 9 H 2.703078 2.614690 3.684659 3.077716 1.950131 6 7 8 9 6 H 0.000000 7 H 1.765375 0.000000 8 O 2.092199 2.012467 0.000000 9 H 2.275812 2.807680 0.971153 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 1.213790 -0.243895 -0.015778 2 1 0 1.268739 -0.957556 0.812054 3 1 0 2.087572 0.413046 0.045724 4 1 0 1.258054 -0.802869 -0.953105 5 6 0 -0.076615 0.557023 0.043076 6 1 0 -0.133912 1.134383 0.976164 7 1 0 -0.117798 1.269769 -0.783939 8 8 0 -1.231041 -0.269759 -0.120189 9 1 0 -1.337369 -0.777473 0.700821 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2723927 9.1680231 8.1304333 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 81.5064512290 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) = -154.074037929 A.U. after 10 cycles Convg = 0.1980D-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 = 0.1626557902D-01 E2= -0.5384902911D-01 alpha-beta T2 = 0.1020071022D+00 E2= -0.3352199760D+00 beta-beta T2 = 0.1626557902D-01 E2= -0.5384902911D-01 ANorm= 0.1065147060D+01 E2 = -0.4429180342D+00 EUMP2 = -0.15451695596274D+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=2.74D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.03D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.86D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.51D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.71D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=7.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.00D-10 Max=4.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-11 Max=2.84D-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 -0.000087768 0.000042707 0.000223294 2 1 0.000019120 0.000228670 0.000078228 3 1 0.000086151 0.000184528 -0.000143318 4 1 -0.000097287 -0.000004773 0.000149767 5 6 -0.000147524 -0.000825642 -0.000765774 6 1 0.000088816 0.000111746 0.000051039 7 1 0.000021551 -0.000011876 0.000003776 8 8 0.001076669 0.000089826 0.000827510 9 1 -0.000959727 0.000184814 -0.000424521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076669 RMS 0.000408840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937627 RMS 0.000251764 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= -4.17D-05 DEPred=-4.08D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 3.15D-02 DXNew= 8.1905D-01 9.4511D-02 Trust test= 1.02D+00 RLast= 3.15D-02 DXMaxT set to 4.87D-01 Eigenvalues --- 0.00509 0.03984 0.05648 0.05734 0.05890 Eigenvalues --- 0.11287 0.11751 0.15070 0.15940 0.16007 Eigenvalues --- 0.16781 0.22009 0.30400 0.33735 0.34303 Eigenvalues --- 0.34476 0.35047 0.36051 0.39496 0.53252 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=-8.55150296D-07. DIIS coeffs: 1.02424 -0.02424 Iteration 1 RMS(Cart)= 0.00127138 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06805 0.00021 -0.00009 0.00064 0.00055 2.06861 R2 2.06910 -0.00025 0.00011 -0.00075 -0.00064 2.06846 R3 2.06404 -0.00010 0.00005 -0.00034 -0.00029 2.06375 R4 2.87218 0.00004 -0.00004 0.00015 0.00011 2.87229 R5 2.07636 0.00010 0.00005 0.00027 0.00031 2.07668 R6 2.06461 0.00002 -0.00007 0.00008 0.00000 2.06462 R7 2.70100 -0.00004 -0.00001 0.00000 0.00000 2.70100 R8 1.83521 0.00023 -0.00007 0.00048 0.00041 1.83562 A1 1.88463 0.00008 0.00003 0.00001 0.00004 1.88467 A2 1.88956 -0.00001 -0.00003 0.00012 0.00009 1.88964 A3 1.93583 -0.00022 -0.00031 -0.00156 -0.00187 1.93396 A4 1.89961 -0.00007 -0.00001 0.00000 -0.00002 1.89959 A5 1.93820 -0.00004 0.00006 -0.00031 -0.00025 1.93795 A6 1.91486 0.00025 0.00026 0.00175 0.00200 1.91686 A7 1.93270 -0.00029 -0.00014 0.00027 0.00013 1.93283 A8 1.92459 0.00044 0.00007 0.00083 0.00090 1.92550 A9 1.95680 -0.00010 0.00003 -0.00057 -0.00054 1.95626 A10 1.87346 -0.00001 -0.00002 0.00030 0.00028 1.87374 A11 1.93782 -0.00005 0.00010 -0.00131 -0.00121 1.93661 A12 1.83429 0.00005 -0.00004 0.00054 0.00051 1.83480 A13 1.86949 0.00010 0.00001 0.00059 0.00059 1.87008 D1 1.06470 -0.00017 -0.00015 -0.00017 -0.00031 1.06439 D2 3.13566 -0.00009 -0.00022 0.00091 0.00069 3.13635 D3 -1.11019 0.00019 -0.00020 0.00177 0.00157 -1.10862 D4 -1.03108 -0.00010 -0.00003 0.00107 0.00104 -1.03004 D5 1.03988 -0.00002 -0.00010 0.00214 0.00204 1.04193 D6 3.07722 0.00026 -0.00008 0.00300 0.00292 3.08014 D7 -3.13179 -0.00015 -0.00022 0.00012 -0.00010 -3.13189 D8 -1.06083 -0.00007 -0.00029 0.00119 0.00091 -1.05992 D9 0.97651 0.00021 -0.00027 0.00205 0.00178 0.97829 D10 1.27205 -0.00094 0.00000 0.00000 0.00000 1.27205 D11 -0.90000 -0.00045 0.00008 0.00106 0.00114 -0.89885 D12 -2.92022 -0.00044 0.00007 0.00104 0.00111 -2.91911 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.003161 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-1.060297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039175 -0.007007 -0.003663 2 1 0 -0.519258 0.918456 0.329982 3 1 0 -0.342745 -0.809326 0.676217 4 1 0 -0.402609 -0.238708 -1.007100 5 6 0 1.472834 0.146624 -0.025654 6 1 0 1.855960 0.370539 0.979693 7 1 0 1.943919 -0.782683 -0.354483 8 8 0 1.899025 1.134210 -0.966905 9 1 0 1.670049 2.001896 -0.595086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094660 0.000000 3 H 1.094581 1.770950 0.000000 4 H 1.092087 1.772124 1.778410 0.000000 5 C 1.519953 2.165786 2.168591 2.151511 0.000000 6 H 2.168194 2.522696 2.513659 3.069146 1.098930 7 H 2.158104 3.070766 2.508363 2.495598 1.092548 8 O 2.446800 2.752555 3.391565 2.680306 1.429307 9 H 2.703131 2.612022 3.683818 3.079930 1.950687 6 7 8 9 6 H 0.000000 7 H 1.765696 0.000000 8 O 2.091481 2.012847 0.000000 9 H 2.275042 2.808340 0.971369 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 1.213700 -0.243862 -0.015959 2 1 0 1.266029 -0.958118 0.811918 3 1 0 2.087137 0.412696 0.048430 4 1 0 1.260613 -0.802244 -0.953329 5 6 0 -0.076620 0.557304 0.042882 6 1 0 -0.134804 1.133399 0.976892 7 1 0 -0.118187 1.270926 -0.783361 8 8 0 -1.230734 -0.269919 -0.120345 9 1 0 -1.337396 -0.777960 0.700676 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2554172 9.1705434 8.1317557 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 81.5064566170 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) = -154.074039585 A.U. after 8 cycles Convg = 0.4523D-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 = 0.1626535907D-01 E2= -0.5384825361D-01 alpha-beta T2 = 0.1020084423D+00 E2= -0.3352208499D+00 beta-beta T2 = 0.1626535907D-01 E2= -0.5384825361D-01 ANorm= 0.1065147483D+01 E2 = -0.4429173571D+00 EUMP2 = -0.15451695694162D+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=2.73D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.03D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.88D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.04D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.52D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.71D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.31D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.01D-10 Max=4.28D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-11 Max=2.85D-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 -0.000017011 0.000421447 0.000490478 2 1 -0.000010738 0.000022952 0.000003254 3 1 -0.000013155 0.000016273 -0.000002534 4 1 0.000017314 -0.000001037 0.000023239 5 6 -0.000149360 -0.000583369 -0.000745685 6 1 -0.000026760 -0.000047183 0.000002299 7 1 0.000011371 0.000006220 -0.000025466 8 8 0.001123103 0.000226243 0.000708007 9 1 -0.000934765 -0.000061545 -0.000453593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123103 RMS 0.000396279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000928651 RMS 0.000227516 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= -9.79D-07 DEPred=-1.06D-06 R= 9.23D-01 SS= 1.41D+00 RLast= 5.94D-03 DXNew= 8.1905D-01 1.7814D-02 Trust test= 9.23D-01 RLast= 5.94D-03 DXMaxT set to 4.87D-01 Eigenvalues --- 0.00490 0.04262 0.05567 0.05739 0.05939 Eigenvalues --- 0.11010 0.11901 0.15279 0.15994 0.16117 Eigenvalues --- 0.17234 0.22421 0.30440 0.33818 0.34210 Eigenvalues --- 0.34312 0.35086 0.35792 0.39315 0.53271 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=-8.40975557D-08. DIIS coeffs: 0.92615 0.07797 -0.00412 Iteration 1 RMS(Cart)= 0.00041824 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06861 0.00003 -0.00006 0.00015 0.00009 2.06870 R2 2.06846 -0.00001 0.00007 -0.00011 -0.00005 2.06841 R3 2.06375 -0.00003 0.00003 -0.00012 -0.00009 2.06366 R4 2.87229 -0.00002 -0.00001 -0.00003 -0.00004 2.87225 R5 2.07668 -0.00002 -0.00001 -0.00002 -0.00004 2.07664 R6 2.06462 0.00001 -0.00001 0.00003 0.00002 2.06464 R7 2.70100 0.00000 0.00000 0.00001 0.00001 2.70100 R8 1.83562 -0.00001 -0.00004 0.00004 0.00000 1.83562 A1 1.88467 -0.00001 0.00000 -0.00004 -0.00004 1.88463 A2 1.88964 0.00001 -0.00001 0.00001 0.00000 1.88964 A3 1.93396 0.00000 0.00009 -0.00018 -0.00010 1.93386 A4 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A5 1.93795 0.00003 0.00003 0.00013 0.00016 1.93811 A6 1.91686 -0.00002 -0.00010 0.00008 -0.00002 1.91684 A7 1.93283 -0.00041 -0.00003 -0.00010 -0.00014 1.93269 A8 1.92550 0.00041 -0.00006 0.00004 -0.00002 1.92548 A9 1.95626 0.00001 0.00004 0.00009 0.00014 1.95640 A10 1.87374 0.00000 -0.00002 -0.00003 -0.00006 1.87369 A11 1.93661 0.00006 0.00011 0.00024 0.00035 1.93696 A12 1.83480 -0.00004 -0.00004 -0.00024 -0.00029 1.83451 A13 1.87008 -0.00004 -0.00004 -0.00015 -0.00020 1.86989 D1 1.06439 -0.00007 0.00000 0.00114 0.00114 1.06553 D2 3.13635 -0.00007 -0.00009 0.00106 0.00097 3.13733 D3 -1.10862 0.00016 -0.00015 0.00084 0.00069 -1.10793 D4 -1.03004 -0.00007 -0.00008 0.00123 0.00115 -1.02889 D5 1.04193 -0.00007 -0.00017 0.00115 0.00098 1.04291 D6 3.08014 0.00015 -0.00023 0.00092 0.00070 3.08083 D7 -3.13189 -0.00007 -0.00003 0.00109 0.00106 -3.13082 D8 -1.05992 -0.00007 -0.00012 0.00102 0.00090 -1.05902 D9 0.97829 0.00015 -0.00018 0.00079 0.00061 0.97890 D10 1.27205 -0.00093 0.00000 0.00000 0.00000 1.27205 D11 -0.89885 -0.00044 -0.00007 -0.00011 -0.00018 -0.89904 D12 -2.91911 -0.00045 -0.00007 -0.00006 -0.00013 -2.91924 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.685656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,5) 1.52 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4293 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2686 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8077 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8386 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0366 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8281 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7427 -DE/DX = -0.0004 ! ! A8 A(1,5,7) 110.3227 -DE/DX = 0.0004 ! ! A9 A(1,5,8) 112.0855 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3575 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9598 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 105.1261 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.148 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.9849 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 179.6998 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -63.5193 -DE/DX = 0.0002 ! ! D4 D(3,1,5,6) -59.0169 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 59.698 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 176.4788 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) -179.4439 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -60.7291 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 56.0518 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) 72.8832 -DE/DX = -0.0009 ! ! D11 D(6,5,8,9) -51.5005 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) -167.2528 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02457363 RMS(Int)= 0.02132618 Iteration 2 RMS(Cart)= 0.00066089 RMS(Int)= 0.02131318 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.02131318 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.02131318 Iteration 1 RMS(Cart)= 0.01202808 RMS(Int)= 0.01050122 Iteration 2 RMS(Cart)= 0.00591033 RMS(Int)= 0.01174185 Iteration 3 RMS(Cart)= 0.00291011 RMS(Int)= 0.01310556 Iteration 4 RMS(Cart)= 0.00143463 RMS(Int)= 0.01390699 Iteration 5 RMS(Cart)= 0.00070771 RMS(Int)= 0.01432788 Iteration 6 RMS(Cart)= 0.00034923 RMS(Int)= 0.01454118 Iteration 7 RMS(Cart)= 0.00017236 RMS(Int)= 0.01464775 Iteration 8 RMS(Cart)= 0.00008508 RMS(Int)= 0.01470066 Iteration 9 RMS(Cart)= 0.00004200 RMS(Int)= 0.01472685 Iteration 10 RMS(Cart)= 0.00002073 RMS(Int)= 0.01473980 Iteration 11 RMS(Cart)= 0.00001023 RMS(Int)= 0.01474620 Iteration 12 RMS(Cart)= 0.00000505 RMS(Int)= 0.01474935 Iteration 13 RMS(Cart)= 0.00000249 RMS(Int)= 0.01475091 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.01475168 Iteration 15 RMS(Cart)= 0.00000061 RMS(Int)= 0.01475206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048712 -0.020555 -0.003844 2 1 0 -0.557261 0.892795 0.321180 3 1 0 -0.337125 -0.828207 0.676297 4 1 0 -0.395571 -0.266016 -1.009841 5 6 0 1.458689 0.174465 -0.011489 6 1 0 1.898554 0.397196 0.970766 7 1 0 1.883085 -0.772488 -0.353647 8 8 0 1.873135 1.139955 -0.980563 9 1 0 1.763206 2.016855 -0.575858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094747 0.000000 3 H 1.094567 1.770992 0.000000 4 H 1.092059 1.772175 1.778352 0.000000 5 C 1.519983 2.165808 2.168721 2.151514 0.000000 6 H 2.217256 2.588167 2.566435 3.102525 1.099052 7 H 2.102286 3.030487 2.448106 2.424743 1.092659 8 O 2.448317 2.768113 3.391769 2.669202 1.429349 9 H 2.785908 2.729974 3.751488 3.171775 1.950806 6 7 8 9 6 H 0.000000 7 H 1.767051 0.000000 8 O 2.088066 2.012600 0.000000 9 H 2.243581 2.800747 0.972020 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 1.218921 -0.243407 -0.001795 2 1 0 1.282531 -0.925411 0.852192 3 1 0 2.088892 0.420077 0.030086 4 1 0 1.261361 -0.836726 -0.917636 5 6 0 -0.075807 0.551869 0.037769 6 1 0 -0.189049 1.202727 0.916105 7 1 0 -0.062031 1.193774 -0.846353 8 8 0 -1.226020 -0.280988 -0.124712 9 1 0 -1.432227 -0.657307 0.747462 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5502597 9.1096825 8.1157811 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 81.4579740688 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) = -154.072598904 A.U. after 11 cycles Convg = 0.4215D-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 = 0.1626479830D-01 E2= -0.5385091963D-01 alpha-beta T2 = 0.1020662960D+00 E2= -0.3353095298D+00 beta-beta T2 = 0.1626479830D-01 E2= -0.5385091963D-01 ANorm= 0.1065174114D+01 E2 = -0.4430113691D+00 EUMP2 = -0.15451561027265D+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=2.74D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.03D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.97D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=2.00D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.71D-07 Max=5.84D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-07 Max=1.66D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.06D-08 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-08 Max=8.88D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.77D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.30D-10 Max=3.91D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.54D-11 Max=2.20D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605243 0.007846608 0.007225588 2 1 -0.001420199 -0.000244640 -0.000235725 3 1 0.000271226 -0.000129657 -0.000019119 4 1 0.001453455 0.000190780 0.000086226 5 6 0.001314337 -0.010314561 -0.009668972 6 1 -0.005528306 -0.000205502 0.000768283 7 1 0.006047558 0.000749729 0.001177321 8 8 0.000830407 0.002720049 0.001979983 9 1 -0.001363235 -0.000612804 -0.001313586 ------------------------------------------------------------------- Cartesian Forces: Max 0.010314561 RMS 0.003887421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008924148 RMS 0.002750483 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 --- 0.00490 0.04282 0.05601 0.05742 0.05967 Eigenvalues --- 0.10874 0.12116 0.15276 0.15994 0.16106 Eigenvalues --- 0.17230 0.22510 0.30440 0.33820 0.34210 Eigenvalues --- 0.34312 0.35090 0.35791 0.39323 0.53272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74451668D-03 EMin= 4.90218819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02812910 RMS(Int)= 0.00092074 Iteration 2 RMS(Cart)= 0.00077981 RMS(Int)= 0.00049701 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00049701 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00002073 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00002586 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00002743 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002825 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06877 0.00039 0.00000 -0.00083 -0.00083 2.06794 R2 2.06843 0.00001 0.00000 0.00031 0.00031 2.06874 R3 2.06369 -0.00058 0.00000 -0.00020 -0.00020 2.06349 R4 2.87235 0.00034 0.00000 -0.00026 -0.00026 2.87209 R5 2.07691 -0.00157 0.00000 -0.00147 -0.00147 2.07544 R6 2.06483 0.00133 0.00000 0.00082 0.00082 2.06565 R7 2.70108 0.00082 0.00000 0.00206 0.00206 2.70314 R8 1.83685 -0.00095 0.00000 -0.00254 -0.00254 1.83431 A1 1.88465 -0.00056 0.00000 0.00265 0.00265 1.88729 A2 1.88965 -0.00008 0.00000 -0.00042 -0.00042 1.88923 A3 1.93386 0.00255 0.00000 0.00115 0.00115 1.93501 A4 1.89955 0.00088 0.00000 -0.00014 -0.00014 1.89942 A5 1.93811 -0.00041 0.00000 -0.00035 -0.00035 1.93776 A6 1.91686 -0.00236 0.00000 -0.00283 -0.00283 1.91403 A7 2.00250 -0.00790 0.00000 -0.06428 -0.06418 1.93832 A8 1.84998 0.00892 0.00000 0.06987 0.07014 1.92012 A9 1.95803 -0.00102 0.00000 -0.00499 -0.00606 1.95198 A10 1.87554 -0.00096 0.00000 -0.00383 -0.00261 1.87293 A11 1.93157 0.00357 0.00000 0.00858 0.00715 1.93872 A12 1.83431 -0.00185 0.00000 0.00391 0.00316 1.83747 A13 1.86952 0.00069 0.00000 0.00387 0.00387 1.87339 D1 1.08411 -0.00076 0.00000 -0.01803 -0.01727 1.06683 D2 -3.13249 -0.00044 0.00000 -0.01234 -0.01287 3.13782 D3 -1.13973 0.00199 0.00000 0.03007 0.02984 -1.10989 D4 -1.01032 -0.00148 0.00000 -0.02191 -0.02115 -1.03147 D5 1.05626 -0.00116 0.00000 -0.01621 -0.01675 1.03952 D6 3.04902 0.00127 0.00000 0.02619 0.02597 3.07499 D7 -3.11222 -0.00076 0.00000 -0.01965 -0.01889 -3.13112 D8 -1.04564 -0.00044 0.00000 -0.01395 -0.01449 -1.06013 D9 0.94712 0.00199 0.00000 0.02845 0.02823 0.97534 D10 1.44658 -0.00686 0.00000 0.00000 0.00000 1.44658 D11 -0.81460 0.00172 0.00000 0.08432 0.08468 -0.72992 D12 -2.83426 0.00214 0.00000 0.08254 0.08252 -2.75174 Item Value Threshold Converged? Maximum Force 0.005960 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.103816 0.001800 NO RMS Displacement 0.028127 0.001200 NO Predicted change in Energy=-8.962988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049622 -0.018267 -0.001630 2 1 0 -0.542793 0.902548 0.324545 3 1 0 -0.338099 -0.820824 0.684753 4 1 0 -0.411000 -0.263583 -1.002424 5 6 0 1.459747 0.157353 -0.031634 6 1 0 1.849348 0.394684 0.967413 7 1 0 1.938022 -0.770756 -0.355237 8 8 0 1.862001 1.142068 -0.988029 9 1 0 1.770396 2.010778 -0.564757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094308 0.000000 3 H 1.094732 1.772473 0.000000 4 H 1.091954 1.771463 1.778313 0.000000 5 C 1.519847 2.166182 2.168477 2.149259 0.000000 6 H 2.171556 2.528545 2.518389 3.069649 1.098276 7 H 2.154531 3.068631 2.502961 2.488771 1.093093 8 O 2.444108 2.750137 3.389924 2.672563 1.430442 9 H 2.783271 2.714751 3.744996 3.181628 1.953435 6 7 8 9 6 H 0.000000 7 H 1.765082 0.000000 8 O 2.093441 2.016210 0.000000 9 H 2.228348 2.794446 0.970674 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 1.216960 -0.244640 -0.007580 2 1 0 1.267896 -0.947000 0.830039 3 1 0 2.088995 0.414892 0.047282 4 1 0 1.265440 -0.816418 -0.936603 5 6 0 -0.074917 0.554892 0.034101 6 1 0 -0.142396 1.147933 0.956032 7 1 0 -0.109533 1.253910 -0.805559 8 8 0 -1.224061 -0.282045 -0.124551 9 1 0 -1.430173 -0.658471 0.746097 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3598832 9.1384299 8.1285305 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 81.4660222147 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) = -154.073665838 A.U. after 10 cycles Convg = 0.4215D-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 = 0.1625556955D-01 E2= -0.5382839276D-01 alpha-beta T2 = 0.1019906801D+00 E2= -0.3351902120D+00 beta-beta T2 = 0.1625556955D-01 E2= -0.5382839276D-01 ANorm= 0.1065129954D+01 E2 = -0.4428469975D+00 EUMP2 = -0.15451651283551D+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=2.74D-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=3.35D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.75D-07 Max=5.34D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.69D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.06D-08 Max=5.85D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=8.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.22D-10 Max=4.20D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-11 Max=2.43D-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 -0.000042789 0.001014322 0.001002618 2 1 0.000032601 0.000021892 -0.000005117 3 1 0.000014101 0.000000207 -0.000037134 4 1 -0.000027789 -0.000008179 0.000012800 5 6 -0.000072394 -0.001641618 -0.001833925 6 1 -0.000166038 0.000073386 0.000006314 7 1 0.000067422 -0.000083116 0.000276871 8 8 0.001868144 0.000475397 0.001212074 9 1 -0.001673258 0.000147709 -0.000634502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868144 RMS 0.000784901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001786397 RMS 0.000445698 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= -9.03D-04 DEPred=-8.96D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.1905D-01 4.9557D-01 Trust test= 1.01D+00 RLast= 1.65D-01 DXMaxT set to 4.96D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.04193 0.05569 0.05740 0.05942 Eigenvalues --- 0.11115 0.11880 0.15282 0.15997 0.16122 Eigenvalues --- 0.17310 0.22414 0.30444 0.33811 0.34210 Eigenvalues --- 0.34312 0.35089 0.35792 0.39315 0.53264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57003823D-06 EMin= 4.90194907D-03 Quartic linear search produced a step of 0.03721. Iteration 1 RMS(Cart)= 0.00163476 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00001976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001976 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06794 0.00000 -0.00003 -0.00005 -0.00008 2.06786 R2 2.06874 -0.00003 0.00001 -0.00004 -0.00003 2.06871 R3 2.06349 0.00000 -0.00001 0.00005 0.00004 2.06353 R4 2.87209 -0.00008 -0.00001 -0.00034 -0.00035 2.87174 R5 2.07544 -0.00004 -0.00005 0.00002 -0.00003 2.07541 R6 2.06565 0.00002 0.00003 -0.00010 -0.00007 2.06558 R7 2.70314 0.00010 0.00008 0.00018 0.00026 2.70340 R8 1.83431 0.00001 -0.00009 0.00004 -0.00005 1.83425 A1 1.88729 0.00003 0.00010 0.00016 0.00026 1.88755 A2 1.88923 0.00000 -0.00002 0.00002 0.00001 1.88923 A3 1.93501 -0.00006 0.00004 -0.00107 -0.00103 1.93398 A4 1.89942 -0.00002 -0.00001 -0.00017 -0.00018 1.89924 A5 1.93776 -0.00001 -0.00001 0.00019 0.00017 1.93794 A6 1.91403 0.00005 -0.00011 0.00087 0.00077 1.91479 A7 1.93832 -0.00083 -0.00239 -0.00060 -0.00299 1.93533 A8 1.92012 0.00085 0.00261 -0.00061 0.00200 1.92212 A9 1.95198 -0.00019 -0.00023 -0.00034 -0.00061 1.95137 A10 1.87293 -0.00004 -0.00010 -0.00035 -0.00040 1.87253 A11 1.93872 0.00009 0.00027 -0.00100 -0.00079 1.93792 A12 1.83747 0.00022 0.00012 0.00309 0.00317 1.84064 A13 1.87339 0.00010 0.00014 0.00032 0.00046 1.87385 D1 1.06683 -0.00021 -0.00064 -0.00067 -0.00128 1.06555 D2 3.13782 -0.00024 -0.00048 -0.00187 -0.00237 3.13545 D3 -1.10989 0.00044 0.00111 0.00135 0.00246 -1.10743 D4 -1.03147 -0.00021 -0.00079 -0.00028 -0.00103 -1.03250 D5 1.03952 -0.00024 -0.00062 -0.00148 -0.00212 1.03740 D6 3.07499 0.00044 0.00097 0.00175 0.00270 3.07770 D7 -3.13112 -0.00021 -0.00070 -0.00075 -0.00143 -3.13254 D8 -1.06013 -0.00024 -0.00054 -0.00196 -0.00252 -1.06264 D9 0.97534 0.00044 0.00105 0.00127 0.00231 0.97766 D10 1.44658 -0.00179 0.00000 0.00000 0.00000 1.44658 D11 -0.72992 -0.00062 0.00315 0.00180 0.00496 -0.72496 D12 -2.75174 -0.00074 0.00307 0.00097 0.00404 -2.74770 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004068 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-2.445196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049277 -0.018457 -0.001954 2 1 0 -0.540715 0.903211 0.324286 3 1 0 -0.337886 -0.820378 0.685092 4 1 0 -0.412293 -0.263883 -1.002151 5 6 0 1.459975 0.156342 -0.033085 6 1 0 1.847195 0.395019 0.966549 7 1 0 1.939623 -0.771905 -0.354134 8 8 0 1.861056 1.143001 -0.988175 9 1 0 1.770322 2.011050 -0.563427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094265 0.000000 3 H 1.094717 1.772591 0.000000 4 H 1.091975 1.771450 1.778205 0.000000 5 C 1.519659 2.165245 2.168425 2.149667 0.000000 6 H 2.169232 2.524455 2.516146 3.068423 1.098259 7 H 2.155791 3.068931 2.503875 2.491891 1.093059 8 O 2.443560 2.747463 3.389694 2.673506 1.430580 9 H 2.783000 2.712238 3.744373 3.183019 1.953848 6 7 8 9 6 H 0.000000 7 H 1.764782 0.000000 8 O 2.092992 2.018674 0.000000 9 H 2.226723 2.795945 0.970646 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 1.216551 -0.244907 -0.007806 2 1 0 1.265024 -0.948487 0.828879 3 1 0 2.088996 0.413839 0.049637 4 1 0 1.266545 -0.815397 -0.937564 5 6 0 -0.074759 0.555191 0.033756 6 1 0 -0.140745 1.144345 0.958264 7 1 0 -0.108783 1.258192 -0.802552 8 8 0 -1.223927 -0.281972 -0.124765 9 1 0 -1.430378 -0.658426 0.745759 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3431078 9.1421690 8.1304184 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 81.4687956251 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) = -154.073678342 A.U. after 8 cycles Convg = 0.8820D-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 = 0.1625480236D-01 E2= -0.5382696684D-01 alpha-beta T2 = 0.1019848167D+00 E2= -0.3351827682D+00 beta-beta T2 = 0.1625480236D-01 E2= -0.5382696684D-01 ANorm= 0.1065126481D+01 E2 = -0.4428367019D+00 EUMP2 = -0.15451651504384D+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=2.74D-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=3.35D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=3.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.75D-07 Max=5.30D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.05D-08 Max=5.83D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=8.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.21D-10 Max=4.22D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.02D-11 Max=2.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130021 0.000824482 0.000796107 2 1 -0.000008454 0.000009273 0.000001623 3 1 0.000006591 0.000000395 -0.000016171 4 1 -0.000024301 -0.000000332 0.000005100 5 6 -0.000227589 -0.001055884 -0.001242955 6 1 0.000040013 0.000004267 0.000010067 7 1 0.000044832 0.000038920 -0.000027351 8 8 0.001982705 0.000095159 0.001031937 9 1 -0.001683776 0.000083718 -0.000558357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982705 RMS 0.000672422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001578913 RMS 0.000386853 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= -2.21D-06 DEPred=-2.45D-06 R= 9.03D-01 SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.3345D-01 3.1066D-02 Trust test= 9.03D-01 RLast= 1.04D-02 DXMaxT set to 4.96D-01 Eigenvalues --- 0.00489 0.04103 0.05609 0.05747 0.06038 Eigenvalues --- 0.11268 0.12183 0.15281 0.16069 0.16369 Eigenvalues --- 0.17349 0.22344 0.30689 0.33887 0.34221 Eigenvalues --- 0.34327 0.35154 0.35875 0.39853 0.53265 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=-2.32647500D-07. DIIS coeffs: 0.91156 0.08844 Iteration 1 RMS(Cart)= 0.00032938 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06786 0.00001 0.00001 0.00003 0.00004 2.06790 R2 2.06871 -0.00001 0.00000 -0.00003 -0.00003 2.06868 R3 2.06353 0.00000 0.00000 0.00001 0.00001 2.06354 R4 2.87174 0.00008 0.00003 0.00019 0.00022 2.87196 R5 2.07541 0.00002 0.00000 0.00006 0.00006 2.07547 R6 2.06558 -0.00001 0.00001 -0.00002 -0.00001 2.06557 R7 2.70340 -0.00011 -0.00002 -0.00021 -0.00024 2.70317 R8 1.83425 -0.00001 0.00000 -0.00003 -0.00002 1.83423 A1 1.88755 0.00000 -0.00002 0.00004 0.00002 1.88757 A2 1.88923 -0.00002 0.00000 -0.00007 -0.00007 1.88916 A3 1.93398 0.00000 0.00009 -0.00010 -0.00001 1.93397 A4 1.89924 -0.00001 0.00002 -0.00012 -0.00010 1.89913 A5 1.93794 -0.00001 -0.00002 -0.00005 -0.00007 1.93787 A6 1.91479 0.00003 -0.00007 0.00029 0.00022 1.91502 A7 1.93533 -0.00061 0.00026 -0.00004 0.00023 1.93556 A8 1.92212 0.00074 -0.00018 0.00058 0.00040 1.92252 A9 1.95137 -0.00004 0.00005 -0.00011 -0.00006 1.95131 A10 1.87253 -0.00002 0.00004 -0.00012 -0.00008 1.87245 A11 1.93792 0.00004 0.00007 -0.00011 -0.00004 1.93789 A12 1.84064 -0.00006 -0.00028 -0.00020 -0.00048 1.84016 A13 1.87385 -0.00007 -0.00004 -0.00036 -0.00040 1.87345 D1 1.06555 -0.00017 0.00011 -0.00065 -0.00054 1.06501 D2 3.13545 -0.00011 0.00021 -0.00045 -0.00024 3.13521 D3 -1.10743 0.00026 -0.00022 -0.00040 -0.00062 -1.10805 D4 -1.03250 -0.00017 0.00009 -0.00061 -0.00052 -1.03302 D5 1.03740 -0.00011 0.00019 -0.00041 -0.00022 1.03718 D6 3.07770 0.00027 -0.00024 -0.00036 -0.00060 3.07710 D7 -3.13254 -0.00016 0.00013 -0.00061 -0.00049 -3.13303 D8 -1.06264 -0.00011 0.00022 -0.00041 -0.00019 -1.06284 D9 0.97766 0.00027 -0.00020 -0.00036 -0.00057 0.97709 D10 1.44658 -0.00158 0.00000 0.00000 0.00000 1.44658 D11 -0.72496 -0.00078 -0.00044 0.00021 -0.00023 -0.72518 D12 -2.74770 -0.00074 -0.00036 0.00051 0.00016 -2.74754 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-9.018337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5197 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4306 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1486 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2451 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8089 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8183 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0357 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7096 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8863 -DE/DX = -0.0006 ! ! A8 A(1,5,7) 110.1294 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 111.8051 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2883 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.0349 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.4609 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.3637 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 61.0517 -DE/DX = -0.0002 ! ! D2 D(2,1,5,7) 179.6482 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -63.4513 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -59.158 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) 59.4384 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 176.3389 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -179.4814 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) -60.885 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 56.0155 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 82.8831 -DE/DX = -0.0016 ! ! D11 D(6,5,8,9) -41.537 -DE/DX = -0.0008 ! ! D12 D(7,5,8,9) -157.4317 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02471093 RMS(Int)= 0.02132082 Iteration 2 RMS(Cart)= 0.00068476 RMS(Int)= 0.02130774 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.02130774 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.02130774 Iteration 1 RMS(Cart)= 0.01206972 RMS(Int)= 0.01049289 Iteration 2 RMS(Cart)= 0.00592338 RMS(Int)= 0.01173254 Iteration 3 RMS(Cart)= 0.00291405 RMS(Int)= 0.01309435 Iteration 4 RMS(Cart)= 0.00143560 RMS(Int)= 0.01389419 Iteration 5 RMS(Cart)= 0.00070777 RMS(Int)= 0.01431402 Iteration 6 RMS(Cart)= 0.00034907 RMS(Int)= 0.01452667 Iteration 7 RMS(Cart)= 0.00017219 RMS(Int)= 0.01463286 Iteration 8 RMS(Cart)= 0.00008495 RMS(Int)= 0.01468555 Iteration 9 RMS(Cart)= 0.00004191 RMS(Int)= 0.01471162 Iteration 10 RMS(Cart)= 0.00002068 RMS(Int)= 0.01472450 Iteration 11 RMS(Cart)= 0.00001020 RMS(Int)= 0.01473086 Iteration 12 RMS(Cart)= 0.00000503 RMS(Int)= 0.01473400 Iteration 13 RMS(Cart)= 0.00000248 RMS(Int)= 0.01473555 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.01473631 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.01473669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058945 -0.031687 -0.001776 2 1 0 -0.579777 0.875582 0.319387 3 1 0 -0.331768 -0.841738 0.682169 4 1 0 -0.404587 -0.287044 -1.005655 5 6 0 1.445146 0.185950 -0.017081 6 1 0 1.888511 0.422310 0.959703 7 1 0 1.879634 -0.759186 -0.353107 8 8 0 1.833822 1.153035 -0.996861 9 1 0 1.865963 2.016778 -0.553780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094325 0.000000 3 H 1.094713 1.772655 0.000000 4 H 1.091994 1.771476 1.778128 0.000000 5 C 1.519832 2.165437 2.168529 2.150004 0.000000 6 H 2.218815 2.589963 2.569919 3.102276 1.098429 7 H 2.100185 3.028765 2.443135 2.422066 1.093149 8 O 2.444652 2.763141 3.389401 2.661650 1.430485 9 H 2.864644 2.836617 3.811654 3.266065 1.953730 6 7 8 9 6 H 0.000000 7 H 1.766205 0.000000 8 O 2.089280 2.018193 0.000000 9 H 2.198514 2.783241 0.971291 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 1.221981 -0.242755 0.008005 2 1 0 1.284089 -0.905417 0.876664 3 1 0 2.090165 0.423856 0.024853 4 1 0 1.266797 -0.856542 -0.894053 5 6 0 -0.074701 0.549841 0.025178 6 1 0 -0.196198 1.219800 0.887117 7 1 0 -0.055072 1.172895 -0.872816 8 8 0 -1.218537 -0.296194 -0.123663 9 1 0 -1.525163 -0.527551 0.768447 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6735494 9.0885776 8.1092785 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 81.4265317456 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) = -154.072028433 A.U. after 11 cycles Convg = 0.4948D-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 = 0.1625510208D-01 E2= -0.5383126705D-01 alpha-beta T2 = 0.1020433246D+00 E2= -0.3352738469D+00 beta-beta T2 = 0.1625510208D-01 E2= -0.5383126705D-01 ANorm= 0.1065154228D+01 E2 = -0.4429363809D+00 EUMP2 = -0.15451496481397D+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=2.79D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.98D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.19D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-07 Max=6.08D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.16D-08 Max=6.04D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-08 Max=8.88D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.38D-10 Max=3.74D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.08D-11 Max=2.63D-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 -0.001673703 0.008260394 0.007433911 2 1 -0.001401212 -0.000247180 -0.000206854 3 1 0.000323691 -0.000103001 -0.000075662 4 1 0.001427056 0.000186837 0.000056032 5 6 0.001413169 -0.010921810 -0.010112938 6 1 -0.005612085 -0.000252911 0.000853039 7 1 0.006096555 0.000612433 0.001325285 8 8 0.001434429 0.002865047 0.002118620 9 1 -0.002007900 -0.000399810 -0.001391433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921810 RMS 0.004066961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009171094 RMS 0.002854064 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 --- 0.00488 0.04023 0.05602 0.05749 0.06102 Eigenvalues --- 0.11221 0.12340 0.15278 0.16063 0.16363 Eigenvalues --- 0.17342 0.22537 0.30689 0.33887 0.34222 Eigenvalues --- 0.34328 0.35158 0.35877 0.39854 0.53265 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92945965D-03 EMin= 4.88449957D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03149739 RMS(Int)= 0.00115238 Iteration 2 RMS(Cart)= 0.00097609 RMS(Int)= 0.00060292 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00060292 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00002347 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002489 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00002564 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06797 0.00040 0.00000 -0.00075 -0.00075 2.06723 R2 2.06871 -0.00005 0.00000 -0.00006 -0.00006 2.06865 R3 2.06357 -0.00055 0.00000 0.00024 0.00024 2.06381 R4 2.87207 0.00022 0.00000 0.00169 0.00169 2.87375 R5 2.07573 -0.00156 0.00000 -0.00070 -0.00070 2.07503 R6 2.06575 0.00149 0.00000 0.00087 0.00087 2.06663 R7 2.70323 0.00101 0.00000 -0.00031 -0.00031 2.70292 R8 1.83547 -0.00106 0.00000 -0.00340 -0.00340 1.83207 A1 1.88758 -0.00052 0.00000 0.00362 0.00362 1.89120 A2 1.88917 -0.00006 0.00000 -0.00117 -0.00117 1.88801 A3 1.93397 0.00252 0.00000 -0.00079 -0.00079 1.93318 A4 1.89910 0.00087 0.00000 -0.00206 -0.00206 1.89704 A5 1.93788 -0.00047 0.00000 -0.00123 -0.00123 1.93664 A6 1.91503 -0.00232 0.00000 0.00161 0.00161 1.91664 A7 2.00569 -0.00814 0.00000 -0.06694 -0.06693 1.93876 A8 1.84693 0.00917 0.00000 0.07930 0.07966 1.92659 A9 1.95261 -0.00130 0.00000 -0.00806 -0.00938 1.94322 A10 1.87440 -0.00103 0.00000 -0.00508 -0.00362 1.87078 A11 1.93257 0.00368 0.00000 0.00629 0.00448 1.93705 A12 1.84002 -0.00158 0.00000 0.00464 0.00380 1.84381 A13 1.87312 0.00087 0.00000 -0.00017 -0.00017 1.87295 D1 1.08352 -0.00085 0.00000 -0.02839 -0.02747 1.05605 D2 -3.13474 -0.00056 0.00000 -0.01905 -0.01967 3.12878 D3 -1.13964 0.00215 0.00000 0.02757 0.02728 -1.11236 D4 -1.01453 -0.00157 0.00000 -0.03160 -0.03069 -1.04522 D5 1.05040 -0.00127 0.00000 -0.02226 -0.02288 1.02752 D6 3.04550 0.00144 0.00000 0.02436 0.02406 3.06956 D7 -3.11451 -0.00083 0.00000 -0.02930 -0.02839 3.14029 D8 -1.04958 -0.00053 0.00000 -0.01996 -0.02058 -1.07016 D9 0.94552 0.00217 0.00000 0.02666 0.02637 0.97188 D10 1.62112 -0.00740 0.00000 0.00000 0.00000 1.62112 D11 -0.64076 0.00164 0.00000 0.09216 0.09250 -0.54826 D12 -2.66272 0.00192 0.00000 0.09248 0.09244 -2.57028 Item Value Threshold Converged? Maximum Force 0.005974 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.120971 0.001800 NO RMS Displacement 0.031514 0.001200 NO Predicted change in Energy=-9.907128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060209 -0.028840 -0.000618 2 1 0 -0.562183 0.886791 0.325457 3 1 0 -0.333425 -0.835463 0.687159 4 1 0 -0.425686 -0.280846 -0.998438 5 6 0 1.447400 0.166916 -0.038022 6 1 0 1.837264 0.422828 0.956085 7 1 0 1.943649 -0.755619 -0.352110 8 8 0 1.820306 1.153595 -1.004059 9 1 0 1.870884 2.004638 -0.542454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093930 0.000000 3 H 1.094681 1.774632 0.000000 4 H 1.092120 1.770511 1.776894 0.000000 5 C 1.520725 2.165355 2.168407 2.152055 0.000000 6 H 2.172484 2.523945 2.523392 3.071849 1.098059 7 H 2.160370 3.071775 2.504301 2.501379 1.093611 8 O 2.437495 2.741360 3.384543 2.664983 1.430322 9 H 2.856176 2.814724 3.799619 3.271941 1.952181 6 7 8 9 6 H 0.000000 7 H 1.763924 0.000000 8 O 2.092001 2.021225 0.000000 9 H 2.179191 2.767769 0.969490 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 1.219395 -0.243411 0.001736 2 1 0 1.268329 -0.923889 0.856860 3 1 0 2.088863 0.420619 0.039342 4 1 0 1.273609 -0.839678 -0.911639 5 6 0 -0.075358 0.553996 0.020725 6 1 0 -0.152010 1.161110 0.932465 7 1 0 -0.111995 1.241236 -0.829184 8 8 0 -1.214226 -0.299181 -0.123810 9 1 0 -1.517202 -0.529461 0.767867 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3913039 9.1374470 8.1334245 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 81.4596409854 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) = -154.073192744 A.U. after 10 cycles Convg = 0.7231D-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 = 0.1623955120D-01 E2= -0.5379972815D-01 alpha-beta T2 = 0.1019391580D+00 E2= -0.3351096078D+00 beta-beta T2 = 0.1623955120D-01 E2= -0.5379972815D-01 ANorm= 0.1065090729D+01 E2 = -0.4427090641D+00 EUMP2 = -0.15451590180781D+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=2.79D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.86D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=2.77D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.74D-07 Max=5.27D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.02D-08 Max=5.73D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.18D-10 Max=4.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.15D-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 0.000615317 0.000580497 0.001216131 2 1 0.000144941 -0.000029506 0.000044409 3 1 -0.000119308 0.000023405 0.000142039 4 1 0.000404653 0.000044051 -0.000023757 5 6 -0.000456929 -0.001927394 -0.001600447 6 1 -0.000448321 -0.000221861 -0.000032442 7 1 -0.000734928 -0.000689547 0.000457686 8 8 0.002430607 0.001223353 0.000658578 9 1 -0.001836031 0.000997001 -0.000862199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430607 RMS 0.000929508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001824206 RMS 0.000689014 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= -9.37D-04 DEPred=-9.91D-04 R= 9.46D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.3345D-01 5.5283D-01 Trust test= 9.46D-01 RLast= 1.84D-01 DXMaxT set to 5.53D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.04201 0.05581 0.05744 0.06022 Eigenvalues --- 0.11521 0.12222 0.15279 0.15802 0.16231 Eigenvalues --- 0.17735 0.22325 0.30782 0.33834 0.34220 Eigenvalues --- 0.34331 0.35025 0.35881 0.40014 0.53258 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36592767D-05 EMin= 4.89545873D-03 Quartic linear search produced a step of -0.02640. Iteration 1 RMS(Cart)= 0.00431870 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002110 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06723 -0.00008 0.00002 -0.00022 -0.00020 2.06703 R2 2.06865 0.00010 0.00000 0.00027 0.00027 2.06892 R3 2.06381 -0.00012 -0.00001 -0.00032 -0.00033 2.06348 R4 2.87375 -0.00108 -0.00004 -0.00295 -0.00299 2.87076 R5 2.07503 -0.00024 0.00002 -0.00072 -0.00070 2.07433 R6 2.06663 0.00012 -0.00002 0.00045 0.00042 2.06705 R7 2.70292 0.00182 0.00001 0.00399 0.00400 2.70691 R8 1.83207 0.00037 0.00009 0.00056 0.00065 1.83272 A1 1.89120 -0.00005 -0.00010 -0.00001 -0.00011 1.89109 A2 1.88801 0.00029 0.00003 0.00113 0.00116 1.88917 A3 1.93318 -0.00012 0.00002 0.00009 0.00011 1.93329 A4 1.89704 0.00019 0.00005 0.00141 0.00147 1.89851 A5 1.93664 0.00026 0.00003 0.00151 0.00154 1.93818 A6 1.91664 -0.00055 -0.00004 -0.00405 -0.00410 1.91255 A7 1.93876 -0.00110 0.00177 -0.00518 -0.00342 1.93535 A8 1.92659 -0.00014 -0.00210 -0.00418 -0.00631 1.92028 A9 1.94322 0.00009 0.00025 0.00093 0.00121 1.94444 A10 1.87078 0.00025 0.00010 -0.00005 -0.00002 1.87076 A11 1.93705 0.00020 -0.00012 0.00214 0.00206 1.93912 A12 1.84381 0.00080 -0.00010 0.00682 0.00675 1.85056 A13 1.87295 0.00131 0.00000 0.00731 0.00731 1.88026 D1 1.05605 0.00005 0.00073 0.00452 0.00521 1.06126 D2 3.12878 -0.00043 0.00052 -0.00152 -0.00098 3.12780 D3 -1.11236 0.00053 -0.00072 0.00487 0.00415 -1.10821 D4 -1.04522 0.00002 0.00081 0.00347 0.00425 -1.04097 D5 1.02752 -0.00046 0.00060 -0.00257 -0.00194 1.02558 D6 3.06956 0.00050 -0.00064 0.00382 0.00319 3.07275 D7 3.14029 -0.00003 0.00075 0.00339 0.00411 -3.13878 D8 -1.07016 -0.00050 0.00054 -0.00264 -0.00207 -1.07223 D9 0.97188 0.00046 -0.00070 0.00374 0.00305 0.97494 D10 1.62112 -0.00176 0.00000 0.00000 0.00000 1.62112 D11 -0.54826 -0.00054 -0.00244 0.00448 0.00203 -0.54623 D12 -2.57028 -0.00139 -0.00244 -0.00036 -0.00280 -2.57309 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.011655 0.001800 NO RMS Displacement 0.004319 0.001200 NO Predicted change in Energy=-2.246711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058973 -0.029554 0.000369 2 1 0 -0.561336 0.886119 0.325373 3 1 0 -0.332610 -0.835756 0.688701 4 1 0 -0.421105 -0.282052 -0.998356 5 6 0 1.446896 0.166964 -0.038692 6 1 0 1.834595 0.419298 0.956767 7 1 0 1.937511 -0.759319 -0.351378 8 8 0 1.820053 1.157495 -1.003822 9 1 0 1.872969 2.010806 -0.545962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093825 0.000000 3 H 1.094824 1.774591 0.000000 4 H 1.091946 1.771030 1.777802 0.000000 5 C 1.519140 2.163959 2.168222 2.147556 0.000000 6 H 2.168356 2.521322 2.518690 3.066363 1.097690 7 H 2.154584 3.067523 2.498211 2.491874 1.093836 8 O 2.438898 2.740696 3.386981 2.663665 1.432436 9 H 2.862507 2.819571 3.806820 3.274848 1.959238 6 7 8 9 6 H 0.000000 7 H 1.763795 0.000000 8 O 2.095008 2.028215 0.000000 9 H 2.189192 2.777700 0.969833 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 1.218823 -0.245268 0.001789 2 1 0 1.264559 -0.929382 0.854051 3 1 0 2.090732 0.415572 0.043057 4 1 0 1.269324 -0.836961 -0.914560 5 6 0 -0.072962 0.553919 0.021239 6 1 0 -0.144560 1.159902 0.933698 7 1 0 -0.099674 1.243354 -0.827550 8 8 0 -1.216286 -0.296723 -0.123991 9 1 0 -1.525251 -0.530606 0.765062 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4154303 9.1272733 8.1259102 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 81.4321499372 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) = -154.073160915 A.U. after 9 cycles Convg = 0.5862D-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 = 0.1624499990D-01 E2= -0.5380534583D-01 alpha-beta T2 = 0.1019657273D+00 E2= -0.3351467044D+00 beta-beta T2 = 0.1624499990D-01 E2= -0.5380534583D-01 ANorm= 0.1065108317D+01 E2 = -0.4427573960D+00 EUMP2 = -0.15451591831105D+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=2.79D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.09D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.88D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-07 Max=5.10D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.01D-08 Max=5.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=8.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-09 Max=1.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.19D-10 Max=4.15D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.20D-11 Max=2.63D-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 -0.000159561 0.001000382 0.000697889 2 1 -0.000016009 -0.000011723 0.000000122 3 1 0.000056284 0.000039590 -0.000017195 4 1 -0.000132980 -0.000016288 0.000007475 5 6 -0.000095246 -0.000978595 -0.001219914 6 1 0.000108337 0.000122050 -0.000056131 7 1 0.000039727 0.000152339 -0.000129287 8 8 0.002213669 -0.000462465 0.000918276 9 1 -0.002014219 0.000154711 -0.000201236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213669 RMS 0.000723721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001764584 RMS 0.000460369 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= -1.65D-05 DEPred=-2.25D-05 R= 7.35D-01 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 9.2974D-01 5.4080D-02 Trust test= 7.35D-01 RLast= 1.80D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00488 0.04174 0.05614 0.05758 0.06207 Eigenvalues --- 0.11496 0.12201 0.15264 0.16086 0.17052 Eigenvalues --- 0.18690 0.22329 0.30645 0.33813 0.34236 Eigenvalues --- 0.34379 0.35220 0.36162 0.43990 0.53258 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=-1.77914985D-06. DIIS coeffs: 0.78997 0.21003 Iteration 1 RMS(Cart)= 0.00114854 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06703 0.00000 0.00004 -0.00004 0.00000 2.06703 R2 2.06892 -0.00005 -0.00006 -0.00007 -0.00012 2.06879 R3 2.06348 0.00004 0.00007 0.00000 0.00007 2.06355 R4 2.87076 0.00014 0.00063 -0.00040 0.00023 2.87099 R5 2.07433 0.00002 0.00015 -0.00014 0.00001 2.07434 R6 2.06705 -0.00007 -0.00009 -0.00008 -0.00017 2.06688 R7 2.70691 -0.00064 -0.00084 -0.00028 -0.00111 2.70580 R8 1.83272 -0.00007 -0.00014 0.00005 -0.00008 1.83263 A1 1.89109 0.00001 0.00002 -0.00022 -0.00020 1.89089 A2 1.88917 -0.00008 -0.00024 0.00010 -0.00015 1.88902 A3 1.93329 0.00001 -0.00002 -0.00009 -0.00011 1.93318 A4 1.89851 -0.00004 -0.00031 0.00019 -0.00012 1.89839 A5 1.93818 -0.00011 -0.00032 -0.00022 -0.00055 1.93764 A6 1.91255 0.00020 0.00086 0.00025 0.00111 1.91366 A7 1.93535 -0.00056 0.00072 0.00027 0.00099 1.93633 A8 1.92028 0.00089 0.00132 -0.00085 0.00048 1.92076 A9 1.94444 -0.00015 -0.00025 -0.00036 -0.00062 1.94382 A10 1.87076 -0.00001 0.00000 0.00059 0.00060 1.87136 A11 1.93912 -0.00002 -0.00043 -0.00028 -0.00072 1.93840 A12 1.85056 -0.00009 -0.00142 0.00067 -0.00075 1.84981 A13 1.88026 -0.00050 -0.00154 -0.00075 -0.00229 1.87797 D1 1.06126 -0.00027 -0.00109 0.00050 -0.00060 1.06066 D2 3.12780 -0.00008 0.00021 0.00086 0.00106 3.12887 D3 -1.10821 0.00027 -0.00087 0.00093 0.00006 -1.10815 D4 -1.04097 -0.00023 -0.00089 0.00098 0.00009 -1.04087 D5 1.02558 -0.00003 0.00041 0.00135 0.00175 1.02734 D6 3.07275 0.00032 -0.00067 0.00142 0.00075 3.07350 D7 -3.13878 -0.00024 -0.00086 0.00072 -0.00014 -3.13892 D8 -1.07223 -0.00004 0.00044 0.00108 0.00152 -1.07071 D9 0.97494 0.00031 -0.00064 0.00115 0.00051 0.97545 D10 1.62112 -0.00176 0.00000 0.00000 0.00000 1.62112 D11 -0.54623 -0.00091 -0.00043 0.00012 -0.00030 -0.54653 D12 -2.57309 -0.00083 0.00059 -0.00082 -0.00023 -2.57331 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003491 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.552150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058927 -0.029347 -0.000084 2 1 0 -0.561128 0.886553 0.324535 3 1 0 -0.332406 -0.834907 0.688958 4 1 0 -0.421840 -0.282546 -0.998388 5 6 0 1.447111 0.166904 -0.038665 6 1 0 1.835431 0.420057 0.956351 7 1 0 1.938027 -0.758918 -0.351935 8 8 0 1.819777 1.156901 -1.003657 9 1 0 1.871954 2.009302 -0.544114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093827 0.000000 3 H 1.094758 1.774413 0.000000 4 H 1.091984 1.770966 1.777706 0.000000 5 C 1.519261 2.163986 2.167889 2.148501 0.000000 6 H 2.169175 2.521964 2.519116 3.067560 1.097694 7 H 2.154970 3.067729 2.498819 2.492750 1.093747 8 O 2.438006 2.739689 3.385873 2.663998 1.431847 9 H 2.860133 2.816914 3.803839 3.274206 1.957141 6 7 8 9 6 H 0.000000 7 H 1.764120 0.000000 8 O 2.093995 2.027088 0.000000 9 H 2.185962 2.775669 0.969788 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 1.218590 -0.244922 0.001791 2 1 0 1.264340 -0.928881 0.854178 3 1 0 2.089918 0.416535 0.043732 4 1 0 1.270566 -0.836827 -0.914383 5 6 0 -0.073488 0.554025 0.021087 6 1 0 -0.146511 1.160024 0.933428 7 1 0 -0.101277 1.242696 -0.828173 8 8 0 -1.215606 -0.297269 -0.123996 9 1 0 -1.522794 -0.530010 0.765923 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4067843 9.1335011 8.1308186 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 81.4475958662 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) = -154.073176324 A.U. after 8 cycles Convg = 0.7856D-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 = 0.1624324361D-01 E2= -0.5380485828D-01 alpha-beta T2 = 0.1019524753D+00 E2= -0.3351338030D+00 beta-beta T2 = 0.1624324361D-01 E2= -0.5380485828D-01 ANorm= 0.1065100447D+01 E2 = -0.4427435195D+00 EUMP2 = -0.15451591984399D+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=2.78D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.77D-07 Max=5.14D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.01D-08 Max=5.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=8.05D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.19D-10 Max=4.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.19D-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 -0.000113592 0.000927436 0.000916517 2 1 -0.000005698 0.000001490 -0.000000599 3 1 -0.000013666 -0.000005242 0.000009171 4 1 -0.000007287 -0.000000787 0.000007575 5 6 -0.000245423 -0.001234823 -0.001358560 6 1 0.000002517 -0.000003684 -0.000003093 7 1 0.000001981 0.000006604 -0.000005103 8 8 0.002334997 -0.000032915 0.000849771 9 1 -0.001953828 0.000341920 -0.000415680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334997 RMS 0.000755887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001800726 RMS 0.000439523 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 4 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-06 DEPred=-1.55D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 4.37D-03 DXNew= 9.2974D-01 1.3107D-02 Trust test= 9.88D-01 RLast= 4.37D-03 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00484 0.04180 0.05594 0.05755 0.06215 Eigenvalues --- 0.11527 0.12174 0.15270 0.16054 0.16994 Eigenvalues --- 0.18844 0.22545 0.30657 0.33815 0.34244 Eigenvalues --- 0.34377 0.35263 0.36102 0.44749 0.53281 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=-2.10047608D-07. DIIS coeffs: 0.91361 0.06690 0.01949 Iteration 1 RMS(Cart)= 0.00016649 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06703 0.00000 0.00000 0.00001 0.00001 2.06705 R2 2.06879 0.00001 0.00001 0.00003 0.00003 2.06882 R3 2.06355 0.00000 0.00000 -0.00001 -0.00001 2.06354 R4 2.87099 0.00004 0.00004 0.00009 0.00013 2.87112 R5 2.07434 0.00000 0.00001 -0.00002 0.00000 2.07434 R6 2.06688 0.00000 0.00001 -0.00002 -0.00001 2.06687 R7 2.70580 0.00002 0.00002 0.00002 0.00003 2.70583 R8 1.83263 0.00000 -0.00001 0.00000 0.00000 1.83263 A1 1.89089 -0.00001 0.00002 -0.00008 -0.00006 1.89083 A2 1.88902 -0.00001 -0.00001 -0.00004 -0.00005 1.88897 A3 1.93318 0.00000 0.00001 -0.00003 -0.00002 1.93316 A4 1.89839 -0.00001 -0.00002 -0.00002 -0.00004 1.89835 A5 1.93764 0.00001 0.00002 0.00005 0.00007 1.93771 A6 1.91366 0.00001 -0.00002 0.00011 0.00010 1.91376 A7 1.93633 -0.00074 -0.00002 0.00004 0.00002 1.93635 A8 1.92076 0.00078 0.00008 -0.00008 0.00000 1.92076 A9 1.94382 -0.00001 0.00003 0.00007 0.00010 1.94392 A10 1.87136 0.00000 -0.00005 0.00003 -0.00002 1.87134 A11 1.93840 0.00004 0.00002 -0.00005 -0.00003 1.93837 A12 1.84981 -0.00002 -0.00007 -0.00002 -0.00009 1.84972 A13 1.87797 0.00002 0.00005 0.00003 0.00008 1.87805 D1 1.06066 -0.00017 -0.00005 0.00036 0.00031 1.06097 D2 3.12887 -0.00014 -0.00007 0.00037 0.00030 3.12917 D3 -1.10815 0.00032 -0.00009 0.00034 0.00026 -1.10790 D4 -1.04087 -0.00017 -0.00009 0.00044 0.00035 -1.04052 D5 1.02734 -0.00014 -0.00011 0.00046 0.00034 1.02768 D6 3.07350 0.00032 -0.00013 0.00043 0.00030 3.07380 D7 -3.13892 -0.00017 -0.00007 0.00036 0.00030 -3.13863 D8 -1.07071 -0.00014 -0.00009 0.00038 0.00029 -1.07042 D9 0.97545 0.00032 -0.00010 0.00035 0.00025 0.97570 D10 1.62112 -0.00180 0.00000 0.00000 0.00000 1.62112 D11 -0.54653 -0.00087 -0.00001 -0.00006 -0.00008 -0.54661 D12 -2.57331 -0.00087 0.00007 -0.00007 0.00001 -2.57330 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.106666D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5193 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4318 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.233 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7628 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7697 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0184 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6447 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9438 -DE/DX = -0.0007 ! ! A8 A(1,5,7) 110.0513 -DE/DX = 0.0008 ! ! A9 A(1,5,8) 111.3727 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2212 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.0621 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.9863 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.5998 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.7713 -DE/DX = -0.0002 ! ! D2 D(2,1,5,7) 179.271 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -63.4925 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -59.6377 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) 58.862 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 176.0985 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -179.847 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) -61.3473 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 55.8892 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 92.8831 -DE/DX = -0.0018 ! ! D11 D(6,5,8,9) -31.3139 -DE/DX = -0.0009 ! ! D12 D(7,5,8,9) -147.4399 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02476830 RMS(Int)= 0.02131038 Iteration 2 RMS(Cart)= 0.00071317 RMS(Int)= 0.02129719 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.02129719 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.02129719 Iteration 1 RMS(Cart)= 0.01206999 RMS(Int)= 0.01047718 Iteration 2 RMS(Cart)= 0.00591414 RMS(Int)= 0.01171488 Iteration 3 RMS(Cart)= 0.00290573 RMS(Int)= 0.01307302 Iteration 4 RMS(Cart)= 0.00142982 RMS(Int)= 0.01386977 Iteration 5 RMS(Cart)= 0.00070414 RMS(Int)= 0.01428749 Iteration 6 RMS(Cart)= 0.00034690 RMS(Int)= 0.01449884 Iteration 7 RMS(Cart)= 0.00017094 RMS(Int)= 0.01460427 Iteration 8 RMS(Cart)= 0.00008424 RMS(Int)= 0.01465653 Iteration 9 RMS(Cart)= 0.00004152 RMS(Int)= 0.01468235 Iteration 10 RMS(Cart)= 0.00002046 RMS(Int)= 0.01469510 Iteration 11 RMS(Cart)= 0.00001008 RMS(Int)= 0.01470139 Iteration 12 RMS(Cart)= 0.00000497 RMS(Int)= 0.01470449 Iteration 13 RMS(Cart)= 0.00000245 RMS(Int)= 0.01470601 Iteration 14 RMS(Cart)= 0.00000121 RMS(Int)= 0.01470677 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.01470714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068258 -0.042201 0.000366 2 1 0 -0.600559 0.857650 0.322071 3 1 0 -0.325838 -0.857642 0.683939 4 1 0 -0.412626 -0.302614 -1.002651 5 6 0 1.431875 0.198020 -0.020776 6 1 0 1.875623 0.446646 0.952104 7 1 0 1.878183 -0.744359 -0.351249 8 8 0 1.791882 1.171913 -1.006795 9 1 0 1.967717 2.006588 -0.544008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093878 0.000000 3 H 1.094789 1.774443 0.000000 4 H 1.091992 1.770993 1.777688 0.000000 5 C 1.519393 2.164127 2.168087 2.148696 0.000000 6 H 2.218885 2.587922 2.572841 3.101377 1.097826 7 H 2.098879 3.027202 2.437654 2.422245 1.093838 8 O 2.438969 2.754708 3.385619 2.652188 1.431889 9 H 2.939231 2.943840 3.869375 3.347954 1.957503 6 7 8 9 6 H 0.000000 7 H 1.765567 0.000000 8 O 2.090529 2.027138 0.000000 9 H 2.163389 2.759146 0.970450 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 1.224072 -0.241181 0.017812 2 1 0 1.284734 -0.880034 0.903678 3 1 0 2.090806 0.427646 0.015495 4 1 0 1.270265 -0.879120 -0.867257 5 6 0 -0.073899 0.548617 0.011200 6 1 0 -0.201912 1.237740 0.856151 7 1 0 -0.048770 1.152209 -0.900681 8 8 0 -1.210064 -0.313258 -0.117678 9 1 0 -1.615647 -0.396993 0.759968 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7704917 9.0866175 8.1032628 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 81.4077367523 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) = -154.071464339 A.U. after 11 cycles Convg = 0.5350D-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 = 0.1624560210D-01 E2= -0.5381164333D-01 alpha-beta T2 = 0.1020152552D+00 E2= -0.3352298560D+00 beta-beta T2 = 0.1624560210D-01 E2= -0.5381164333D-01 ANorm= 0.1065132132D+01 E2 = -0.4428531426D+00 EUMP2 = -0.15451431748140D+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=2.54D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.12D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.75D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=2.34D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.65D-07 Max=4.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.95D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.87D-08 Max=5.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-08 Max=8.24D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.23D-10 Max=3.80D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.55D-11 Max=3.18D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679498 0.008440393 0.007399148 2 1 -0.001409244 -0.000249118 -0.000181110 3 1 0.000381351 -0.000052487 -0.000111237 4 1 0.001392677 0.000185803 0.000026241 5 6 0.001646998 -0.011050818 -0.010268040 6 1 -0.005732579 -0.000273956 0.000968235 7 1 0.006188557 0.000558922 0.001407167 8 8 0.001344540 0.002622918 0.001874541 9 1 -0.002132803 -0.000181656 -0.001114945 ------------------------------------------------------------------- Cartesian Forces: Max 0.011050818 RMS 0.004108629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009306967 RMS 0.002900044 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 --- 0.00484 0.04156 0.05588 0.05762 0.06252 Eigenvalues --- 0.11605 0.12259 0.15266 0.16048 0.16979 Eigenvalues --- 0.18863 0.22710 0.30661 0.33815 0.34244 Eigenvalues --- 0.34377 0.35264 0.36103 0.44756 0.53282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97005293D-03 EMin= 4.83964124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03004241 RMS(Int)= 0.00108750 Iteration 2 RMS(Cart)= 0.00091383 RMS(Int)= 0.00061849 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00061849 Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00002707 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00003026 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00003375 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00003579 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003686 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06713 0.00043 0.00000 -0.00112 -0.00112 2.06601 R2 2.06885 -0.00012 0.00000 0.00000 0.00000 2.06886 R3 2.06357 -0.00051 0.00000 0.00022 0.00022 2.06379 R4 2.87124 0.00008 0.00000 -0.00229 -0.00229 2.86895 R5 2.07459 -0.00152 0.00000 -0.00128 -0.00128 2.07331 R6 2.06705 0.00162 0.00000 0.00159 0.00159 2.06864 R7 2.70588 0.00094 0.00000 0.00284 0.00284 2.70872 R8 1.83388 -0.00107 0.00000 -0.00293 -0.00293 1.83095 A1 1.89083 -0.00050 0.00000 0.00366 0.00366 1.89450 A2 1.88899 -0.00006 0.00000 0.00028 0.00028 1.88927 A3 1.93316 0.00253 0.00000 -0.00042 -0.00042 1.93273 A4 1.89831 0.00087 0.00000 -0.00043 -0.00044 1.89787 A5 1.93772 -0.00054 0.00000 -0.00069 -0.00069 1.93703 A6 1.91376 -0.00228 0.00000 -0.00231 -0.00231 1.91145 A7 2.00706 -0.00824 0.00000 -0.06946 -0.06948 1.93758 A8 1.84506 0.00931 0.00000 0.07291 0.07323 1.91829 A9 1.94480 -0.00163 0.00000 -0.00991 -0.01125 1.93355 A10 1.87332 -0.00107 0.00000 -0.00324 -0.00184 1.87147 A11 1.93326 0.00379 0.00000 0.00801 0.00604 1.93930 A12 1.84974 -0.00136 0.00000 0.01204 0.01128 1.86102 A13 1.87775 0.00083 0.00000 0.00512 0.00512 1.88287 D1 1.07923 -0.00091 0.00000 -0.02450 -0.02354 1.05569 D2 -3.14086 -0.00060 0.00000 -0.01850 -0.01908 3.12325 D3 -1.13916 0.00221 0.00000 0.03179 0.03140 -1.10775 D4 -1.02228 -0.00161 0.00000 -0.02838 -0.02741 -1.04969 D5 1.04082 -0.00130 0.00000 -0.02237 -0.02295 1.01787 D6 3.04253 0.00152 0.00000 0.02791 0.02753 3.07005 D7 -3.12035 -0.00087 0.00000 -0.02589 -0.02492 3.13792 D8 -1.05725 -0.00055 0.00000 -0.01988 -0.02046 -1.07771 D9 0.94446 0.00226 0.00000 0.03040 0.03002 0.97447 D10 1.79565 -0.00748 0.00000 0.00000 0.00000 1.79565 D11 -0.46228 0.00184 0.00000 0.09506 0.09547 -0.36681 D12 -2.48873 0.00195 0.00000 0.08807 0.08809 -2.40064 Item Value Threshold Converged? Maximum Force 0.006068 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.109320 0.001800 NO RMS Displacement 0.030098 0.001200 NO Predicted change in Energy=-1.015327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067431 -0.039206 0.002226 2 1 0 -0.581018 0.869368 0.327801 3 1 0 -0.326220 -0.850896 0.689797 4 1 0 -0.427814 -0.296677 -0.996041 5 6 0 1.434439 0.178457 -0.041193 6 1 0 1.822544 0.442642 0.950431 7 1 0 1.936033 -0.744091 -0.350436 8 8 0 1.775930 1.176256 -1.011962 9 1 0 1.971537 1.998146 -0.537625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.094791 1.776309 0.000000 4 H 1.092109 1.770788 1.777506 0.000000 5 C 1.518182 2.162310 2.166526 2.146037 0.000000 6 H 2.168704 2.519300 2.521578 3.065853 1.097150 7 H 2.152928 3.065746 2.492244 2.490935 1.094679 8 O 2.429795 2.728433 3.379995 2.650711 1.433391 9 H 2.932513 2.922094 3.860478 3.351603 1.961170 6 7 8 9 6 H 0.000000 7 H 1.764502 0.000000 8 O 2.095555 2.037396 0.000000 9 H 2.157801 2.748848 0.968897 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 1.219281 -0.244155 0.011604 2 1 0 1.263017 -0.905405 0.881152 3 1 0 2.089878 0.419250 0.034474 4 1 0 1.270776 -0.859712 -0.889029 5 6 0 -0.072300 0.553766 0.007464 6 1 0 -0.151148 1.179404 0.905294 7 1 0 -0.093586 1.224105 -0.857703 8 8 0 -1.206031 -0.314263 -0.118196 9 1 0 -1.612571 -0.401213 0.756976 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4430639 9.1483595 8.1353906 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 81.4488721709 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) = -154.072667610 A.U. after 10 cycles Convg = 0.8786D-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 = 0.1623366008D-01 E2= -0.5378796147D-01 alpha-beta T2 = 0.1019210943D+00 E2= -0.3350914254D+00 beta-beta T2 = 0.1623366008D-01 E2= -0.5378796147D-01 ANorm= 0.1065076718D+01 E2 = -0.4426673484D+00 EUMP2 = -0.15451533495868D+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=2.42D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.21D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.63D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-07 Max=2.01D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-08 Max=4.80D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=6.42D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.50D-09 Max=1.54D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.85D-10 Max=3.74D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.41D-11 Max=3.36D-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 -0.000214814 0.000772002 0.000848944 2 1 -0.000013061 0.000053304 0.000027397 3 1 -0.000068020 0.000014343 -0.000018747 4 1 -0.000107051 -0.000003147 0.000100783 5 6 0.000045196 -0.001202051 -0.001681727 6 1 -0.000117533 0.000064467 0.000012785 7 1 0.000156670 0.000074056 0.000187995 8 8 0.001948211 -0.000325973 0.000531457 9 1 -0.001629598 0.000553000 -0.000008887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948211 RMS 0.000691156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001718160 RMS 0.000432493 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= -1.02D-03 DEPred=-1.02D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 9.2974D-01 5.4755D-01 Trust test= 1.00D+00 RLast= 1.83D-01 DXMaxT set to 5.53D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.04127 0.05611 0.05768 0.06235 Eigenvalues --- 0.11518 0.12118 0.15288 0.16118 0.17048 Eigenvalues --- 0.18842 0.22540 0.30651 0.33814 0.34244 Eigenvalues --- 0.34377 0.35262 0.36110 0.44748 0.53292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54981623D-06 EMin= 4.84236864D-03 Quartic linear search produced a step of 0.03368. Iteration 1 RMS(Cart)= 0.00200327 RMS(Int)= 0.00002214 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00006 -0.00004 0.00018 0.00014 2.06616 R2 2.06886 -0.00001 0.00000 0.00002 0.00002 2.06887 R3 2.06379 -0.00006 0.00001 -0.00017 -0.00016 2.06362 R4 2.86895 0.00031 -0.00008 0.00102 0.00095 2.86990 R5 2.07331 -0.00001 -0.00004 0.00010 0.00006 2.07337 R6 2.06864 -0.00004 0.00005 -0.00030 -0.00025 2.06839 R7 2.70872 -0.00012 0.00010 -0.00036 -0.00027 2.70845 R8 1.83095 0.00014 -0.00010 0.00030 0.00020 1.83115 A1 1.89450 -0.00003 0.00012 -0.00052 -0.00040 1.89410 A2 1.88927 -0.00006 0.00001 -0.00036 -0.00035 1.88891 A3 1.93273 -0.00008 -0.00001 -0.00149 -0.00151 1.93122 A4 1.89787 -0.00011 -0.00001 -0.00052 -0.00054 1.89733 A5 1.93703 0.00008 -0.00002 0.00075 0.00072 1.93775 A6 1.91145 0.00019 -0.00008 0.00212 0.00204 1.91349 A7 1.93758 -0.00085 -0.00234 -0.00052 -0.00286 1.93472 A8 1.91829 0.00089 0.00247 0.00043 0.00290 1.92119 A9 1.93355 0.00009 -0.00038 0.00098 0.00055 1.93410 A10 1.87147 -0.00004 -0.00006 -0.00056 -0.00058 1.87090 A11 1.93930 -0.00001 0.00020 -0.00132 -0.00118 1.93812 A12 1.86102 -0.00002 0.00038 0.00102 0.00137 1.86239 A13 1.88287 -0.00007 0.00017 -0.00070 -0.00053 1.88234 D1 1.05569 -0.00020 -0.00079 -0.00014 -0.00090 1.05479 D2 3.12325 -0.00021 -0.00064 -0.00089 -0.00155 3.12169 D3 -1.10775 0.00037 0.00106 0.00122 0.00227 -1.10549 D4 -1.04969 -0.00016 -0.00092 0.00102 0.00013 -1.04956 D5 1.01787 -0.00018 -0.00077 0.00027 -0.00053 1.01734 D6 3.07005 0.00041 0.00093 0.00238 0.00329 3.07335 D7 3.13792 -0.00019 -0.00084 -0.00018 -0.00098 3.13693 D8 -1.07771 -0.00021 -0.00069 -0.00092 -0.00164 -1.07935 D9 0.97447 0.00037 0.00101 0.00119 0.00218 0.97666 D10 1.79565 -0.00172 0.00000 0.00000 0.00000 1.79565 D11 -0.36681 -0.00067 0.00322 0.00090 0.00413 -0.36268 D12 -2.40064 -0.00060 0.00297 0.00168 0.00465 -2.39599 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.005583 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-2.373466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067606 -0.039798 0.001754 2 1 0 -0.579489 0.869810 0.327380 3 1 0 -0.326809 -0.850328 0.690552 4 1 0 -0.430768 -0.297809 -0.995270 5 6 0 1.434743 0.177816 -0.042850 6 1 0 1.820543 0.443196 0.949390 7 1 0 1.938921 -0.743806 -0.350179 8 8 0 1.776101 1.177059 -1.011971 9 1 0 1.972364 1.997859 -0.535805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093363 0.000000 3 H 1.094800 1.776124 0.000000 4 H 1.092023 1.770552 1.777099 0.000000 5 C 1.518683 2.161725 2.167492 2.147896 0.000000 6 H 2.167120 2.515761 2.520184 3.065811 1.097182 7 H 2.155374 3.066795 2.495596 2.496094 1.094547 8 O 2.430563 2.727099 3.380993 2.654390 1.433251 9 H 2.933001 2.920537 3.860352 3.355033 1.960765 6 7 8 9 6 H 0.000000 7 H 1.764048 0.000000 8 O 2.094628 2.038186 0.000000 9 H 2.155419 2.748146 0.969002 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 1.219783 -0.243836 0.011248 2 1 0 1.261470 -0.906035 0.880269 3 1 0 2.090422 0.419413 0.037272 4 1 0 1.274593 -0.858639 -0.889600 5 6 0 -0.072703 0.553573 0.007008 6 1 0 -0.150601 1.175882 0.907270 7 1 0 -0.095570 1.227494 -0.855164 8 8 0 -1.206296 -0.314450 -0.118345 9 1 0 -1.612425 -0.400942 0.757180 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4525099 9.1429307 8.1314869 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 81.4393461723 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) = -154.072676023 A.U. after 8 cycles Convg = 0.9781D-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 = 0.1623334077D-01 E2= -0.5378548819D-01 alpha-beta T2 = 0.1019242491D+00 E2= -0.3350902050D+00 beta-beta T2 = 0.1623334077D-01 E2= -0.5378548819D-01 ANorm= 0.1065077899D+01 E2 = -0.4426611814D+00 EUMP2 = -0.15451533720390D+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=2.42D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.22D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.99D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.63D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-07 Max=2.01D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-08 Max=4.78D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=6.42D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.50D-09 Max=1.54D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=3.75D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-11 Max=3.34D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065961 0.000805728 0.000767014 2 1 -0.000009085 0.000004401 0.000004017 3 1 0.000033468 0.000008739 -0.000002652 4 1 -0.000004444 -0.000003996 -0.000015251 5 6 -0.000201613 -0.000925509 -0.001114961 6 1 -0.000011919 -0.000026763 0.000024719 7 1 -0.000004671 -0.000023488 0.000002691 8 8 0.001902386 -0.000302196 0.000445371 9 1 -0.001638160 0.000463084 -0.000110948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902386 RMS 0.000614785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001513134 RMS 0.000369589 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= -2.25D-06 DEPred=-2.37D-06 R= 9.46D-01 SS= 1.41D+00 RLast= 9.80D-03 DXNew= 9.2974D-01 2.9392D-02 Trust test= 9.46D-01 RLast= 9.80D-03 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00484 0.04150 0.05596 0.05748 0.06213 Eigenvalues --- 0.11392 0.12276 0.15335 0.16357 0.17046 Eigenvalues --- 0.18875 0.22796 0.31306 0.33814 0.34279 Eigenvalues --- 0.34423 0.35268 0.36123 0.44602 0.53179 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=-1.74263510D-07. DIIS coeffs: 0.95384 0.04616 Iteration 1 RMS(Cart)= 0.00018440 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06616 0.00001 -0.00001 0.00003 0.00002 2.06618 R2 2.06887 -0.00002 0.00000 -0.00002 -0.00002 2.06885 R3 2.06362 0.00002 0.00001 0.00004 0.00005 2.06367 R4 2.86990 -0.00005 -0.00004 -0.00010 -0.00014 2.86975 R5 2.07337 0.00001 0.00000 0.00003 0.00003 2.07341 R6 2.06839 0.00002 0.00001 0.00003 0.00004 2.06844 R7 2.70845 -0.00005 0.00001 -0.00015 -0.00014 2.70831 R8 1.83115 0.00001 -0.00001 0.00001 0.00000 1.83115 A1 1.89410 0.00001 0.00002 0.00002 0.00004 1.89414 A2 1.88891 0.00000 0.00002 0.00003 0.00004 1.88896 A3 1.93122 0.00002 0.00007 0.00007 0.00014 1.93136 A4 1.89733 0.00002 0.00002 0.00002 0.00004 1.89738 A5 1.93775 -0.00005 -0.00003 -0.00028 -0.00032 1.93743 A6 1.91349 0.00001 -0.00009 0.00016 0.00006 1.91355 A7 1.93472 -0.00063 0.00013 -0.00026 -0.00013 1.93459 A8 1.92119 0.00065 -0.00013 0.00002 -0.00011 1.92108 A9 1.93410 -0.00007 -0.00003 -0.00014 -0.00016 1.93394 A10 1.87090 -0.00001 0.00003 -0.00008 -0.00005 1.87085 A11 1.93812 0.00008 0.00005 0.00029 0.00035 1.93846 A12 1.86239 0.00001 -0.00006 0.00018 0.00011 1.86250 A13 1.88234 0.00001 0.00002 0.00006 0.00009 1.88243 D1 1.05479 -0.00014 0.00004 0.00000 0.00004 1.05483 D2 3.12169 -0.00013 0.00007 -0.00025 -0.00017 3.12152 D3 -1.10549 0.00025 -0.00010 -0.00010 -0.00020 -1.10569 D4 -1.04956 -0.00014 -0.00001 0.00012 0.00011 -1.04945 D5 1.01734 -0.00012 0.00002 -0.00012 -0.00010 1.01724 D6 3.07335 0.00026 -0.00015 0.00003 -0.00013 3.07322 D7 3.13693 -0.00013 0.00005 0.00017 0.00022 3.13715 D8 -1.07935 -0.00012 0.00008 -0.00007 0.00001 -1.07934 D9 0.97666 0.00026 -0.00010 0.00008 -0.00002 0.97664 D10 1.79565 -0.00151 0.00000 0.00000 0.00000 1.79565 D11 -0.36268 -0.00071 -0.00019 0.00022 0.00003 -0.36265 D12 -2.39599 -0.00075 -0.00021 0.00006 -0.00016 -2.39614 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.544098D-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) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0972 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4333 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.524 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2267 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.651 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7092 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.025 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6347 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8513 -DE/DX = -0.0006 ! ! A8 A(1,5,7) 110.076 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 110.8161 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 107.1946 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.046 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 106.7069 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.8501 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.435 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 178.8598 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -63.3397 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -60.1354 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 58.2894 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 176.0899 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) 179.733 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -61.8422 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 55.9583 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) 102.8831 -DE/DX = -0.0015 ! ! D11 D(6,5,8,9) -20.78 -DE/DX = -0.0007 ! ! D12 D(7,5,8,9) -137.28 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02476890 RMS(Int)= 0.02129566 Iteration 2 RMS(Cart)= 0.00074558 RMS(Int)= 0.02128231 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.02128231 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.02128231 Iteration 1 RMS(Cart)= 0.01204123 RMS(Int)= 0.01045399 Iteration 2 RMS(Cart)= 0.00588899 RMS(Int)= 0.01168876 Iteration 3 RMS(Cart)= 0.00288838 RMS(Int)= 0.01304143 Iteration 4 RMS(Cart)= 0.00141892 RMS(Int)= 0.01383356 Iteration 5 RMS(Cart)= 0.00069761 RMS(Int)= 0.01424814 Iteration 6 RMS(Cart)= 0.00034313 RMS(Int)= 0.01445754 Iteration 7 RMS(Cart)= 0.00016880 RMS(Int)= 0.01456182 Iteration 8 RMS(Cart)= 0.00008305 RMS(Int)= 0.01461342 Iteration 9 RMS(Cart)= 0.00004086 RMS(Int)= 0.01463888 Iteration 10 RMS(Cart)= 0.00002011 RMS(Int)= 0.01465143 Iteration 11 RMS(Cart)= 0.00000989 RMS(Int)= 0.01465760 Iteration 12 RMS(Cart)= 0.00000487 RMS(Int)= 0.01466065 Iteration 13 RMS(Cart)= 0.00000240 RMS(Int)= 0.01466214 Iteration 14 RMS(Cart)= 0.00000118 RMS(Int)= 0.01466288 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.01466324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076262 -0.051793 0.002209 2 1 0 -0.618731 0.840082 0.327557 3 1 0 -0.319453 -0.874355 0.682542 4 1 0 -0.419701 -0.313627 -1.000837 5 6 0 1.419450 0.210123 -0.022590 6 1 0 1.860071 0.469081 0.948455 7 1 0 1.879534 -0.727985 -0.349040 8 8 0 1.747960 1.196078 -1.009518 9 1 0 2.065132 1.986395 -0.545778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093420 0.000000 3 H 1.094807 1.776197 0.000000 4 H 1.092066 1.770674 1.777140 0.000000 5 C 1.518673 2.161858 2.167276 2.147966 0.000000 6 H 2.217223 2.582172 2.574073 3.099957 1.097331 7 H 2.098987 3.026210 2.433337 2.425493 1.094666 8 O 2.430752 2.741482 3.379934 2.641598 1.433196 9 H 3.006671 3.046287 3.921595 3.416369 1.961064 6 7 8 9 6 H 0.000000 7 H 1.765458 0.000000 8 O 2.091591 2.038519 0.000000 9 H 2.139398 2.727822 0.969667 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 1.224875 -0.238837 0.025917 2 1 0 1.283437 -0.854938 0.927336 3 1 0 2.090491 0.431163 0.005662 4 1 0 1.272440 -0.898952 -0.842757 5 6 0 -0.073606 0.548281 -0.001665 6 1 0 -0.205742 1.252291 0.829627 7 1 0 -0.044615 1.136160 -0.924623 8 8 0 -1.200450 -0.330931 -0.107771 9 1 0 -1.700027 -0.274937 0.721410 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8260799 9.1078634 8.1017800 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 81.4103125183 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) = -154.071083326 A.U. after 11 cycles Convg = 0.5374D-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 = 0.1623730022D-01 E2= -0.5379503406D-01 alpha-beta T2 = 0.1019850025D+00 E2= -0.3351837533D+00 beta-beta T2 = 0.1623730022D-01 E2= -0.5379503406D-01 ANorm= 0.1065110137D+01 E2 = -0.4427738214D+00 EUMP2 = -0.15451385714697D+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=2.56D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.24D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.65D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.48D-07 Max=4.46D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.85D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-08 Max=4.14D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.68D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.38D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.42D-10 Max=3.02D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.33D-11 Max=3.88D-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 -0.001633530 0.008279723 0.007147878 2 1 -0.001426558 -0.000249039 -0.000147805 3 1 0.000421866 0.000016292 -0.000135961 4 1 0.001382991 0.000195692 0.000004937 5 6 0.001936265 -0.010671038 -0.010194524 6 1 -0.005842055 -0.000275156 0.001109486 7 1 0.006272249 0.000569890 0.001427570 8 8 0.000541496 0.002223514 0.001506501 9 1 -0.001652723 -0.000089879 -0.000718082 ------------------------------------------------------------------- Cartesian Forces: Max 0.010671038 RMS 0.004018622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009243272 RMS 0.002869131 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 --- 0.00484 0.04069 0.05597 0.05735 0.06233 Eigenvalues --- 0.11515 0.12291 0.15332 0.16361 0.17038 Eigenvalues --- 0.18887 0.22939 0.31313 0.33814 0.34279 Eigenvalues --- 0.34422 0.35268 0.36124 0.44609 0.53179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15606893D-03 EMin= 4.84355020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03257185 RMS(Int)= 0.00126498 Iteration 2 RMS(Cart)= 0.00106308 RMS(Int)= 0.00073603 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00073603 Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00003466 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00003874 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00004320 Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00004580 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00004715 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00004783 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06626 0.00046 0.00000 -0.00078 -0.00078 2.06548 R2 2.06889 -0.00019 0.00000 -0.00015 -0.00015 2.06874 R3 2.06371 -0.00049 0.00000 0.00084 0.00084 2.06454 R4 2.86988 -0.00007 0.00000 -0.00341 -0.00341 2.86646 R5 2.07365 -0.00143 0.00000 -0.00054 -0.00054 2.07312 R6 2.06862 0.00172 0.00000 0.00203 0.00203 2.07064 R7 2.70835 0.00067 0.00000 0.00023 0.00023 2.70858 R8 1.83241 -0.00096 0.00000 -0.00247 -0.00247 1.82994 A1 1.89413 -0.00050 0.00000 0.00330 0.00330 1.89743 A2 1.88898 -0.00006 0.00000 0.00049 0.00049 1.88947 A3 1.93136 0.00254 0.00000 -0.00084 -0.00084 1.93052 A4 1.89734 0.00089 0.00000 -0.00053 -0.00053 1.89680 A5 1.93745 -0.00059 0.00000 -0.00398 -0.00398 1.93347 A6 1.91355 -0.00227 0.00000 0.00168 0.00168 1.91524 A7 2.00614 -0.00817 0.00000 -0.07651 -0.07656 1.92957 A8 1.84524 0.00924 0.00000 0.07578 0.07615 1.92139 A9 1.93439 -0.00190 0.00000 -0.01312 -0.01468 1.91971 A10 1.87273 -0.00105 0.00000 -0.00275 -0.00117 1.87157 A11 1.93370 0.00383 0.00000 0.01029 0.00785 1.94155 A12 1.86278 -0.00123 0.00000 0.01682 0.01603 1.87881 A13 1.88215 0.00067 0.00000 0.00496 0.00496 1.88711 D1 1.07266 -0.00091 0.00000 -0.02564 -0.02447 1.04818 D2 3.13463 -0.00059 0.00000 -0.02113 -0.02177 3.11285 D3 -1.13648 0.00216 0.00000 0.03419 0.03367 -1.10281 D4 -1.03163 -0.00159 0.00000 -0.02658 -0.02542 -1.05705 D5 1.03034 -0.00126 0.00000 -0.02208 -0.02272 1.00762 D6 3.04241 0.00148 0.00000 0.03324 0.03272 3.07513 D7 -3.12818 -0.00084 0.00000 -0.02449 -0.02332 3.13168 D8 -1.06621 -0.00052 0.00000 -0.01998 -0.02062 -1.08683 D9 0.94587 0.00222 0.00000 0.03534 0.03482 0.98069 D10 1.97018 -0.00708 0.00000 0.00000 0.00000 1.97018 D11 -0.27849 0.00227 0.00000 0.10419 0.10470 -0.17379 D12 -2.31189 0.00221 0.00000 0.09240 0.09244 -2.21945 Item Value Threshold Converged? Maximum Force 0.006173 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.115036 0.001800 NO RMS Displacement 0.032675 0.001200 NO Predicted change in Energy=-1.110654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073904 -0.047696 0.002498 2 1 0 -0.595933 0.853978 0.332850 3 1 0 -0.316437 -0.865353 0.688825 4 1 0 -0.437630 -0.308012 -0.994252 5 6 0 1.423612 0.189224 -0.044432 6 1 0 1.801808 0.461701 0.948662 7 1 0 1.940409 -0.727999 -0.348184 8 8 0 1.729531 1.201206 -1.012265 9 1 0 2.066543 1.976951 -0.540703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093006 0.000000 3 H 1.094729 1.777902 0.000000 4 H 1.092508 1.771012 1.777095 0.000000 5 C 1.516867 2.159352 2.162769 2.147935 0.000000 6 H 2.161714 2.506445 2.513076 3.063080 1.097047 7 H 2.154819 3.065858 2.487490 2.499772 1.095738 8 O 2.416998 2.708817 3.369031 2.640957 1.433317 9 H 2.995960 3.018765 3.907560 3.420182 1.963572 6 7 8 9 6 H 0.000000 7 H 1.765334 0.000000 8 O 2.096981 2.051172 0.000000 9 H 2.141093 2.714724 0.968363 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 1.217696 -0.242695 0.019097 2 1 0 1.257036 -0.883635 0.903580 3 1 0 2.085912 0.424030 0.029560 4 1 0 1.275593 -0.878677 -0.867327 5 6 0 -0.072636 0.554369 -0.005769 6 1 0 -0.149408 1.190929 0.884404 7 1 0 -0.090107 1.215021 -0.879769 8 8 0 -1.194271 -0.332060 -0.108620 9 1 0 -1.695218 -0.281226 0.718541 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4219009 9.1993149 8.1536527 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 81.4983348960 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) = -154.072342869 A.U. after 10 cycles Convg = 0.9154D-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 = 0.1622346788D-01 E2= -0.5377546888D-01 alpha-beta T2 = 0.1018730543D+00 E2= -0.3350341872D+00 beta-beta T2 = 0.1622346788D-01 E2= -0.5377546888D-01 ANorm= 0.1065044595D+01 E2 = -0.4425851250D+00 EUMP2 = -0.15451492799448D+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=1.73D-03 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.91D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.55D-07 Max=4.44D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=4.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.10D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-09 Max=1.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.20D-10 Max=2.99D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.01D-11 Max=2.63D-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 -0.000553461 -0.000160003 0.000641604 2 1 0.000115781 -0.000020763 -0.000020259 3 1 -0.000355183 -0.000029530 -0.000037897 4 1 0.000126832 0.000073797 0.000229888 5 6 -0.000436543 -0.000636721 -0.000703252 6 1 0.000211903 0.000212964 -0.000212016 7 1 0.000149542 0.000230870 0.000031099 8 8 0.001466950 -0.000059171 -0.000126580 9 1 -0.000725820 0.000388557 0.000197413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466950 RMS 0.000436793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000849683 RMS 0.000336220 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= -1.07D-03 DEPred=-1.11D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 9.2974D-01 5.8790D-01 Trust test= 9.64D-01 RLast= 1.96D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.04196 0.05623 0.05747 0.06242 Eigenvalues --- 0.11504 0.12147 0.15335 0.16500 0.16981 Eigenvalues --- 0.18861 0.22960 0.31341 0.33803 0.34280 Eigenvalues --- 0.34442 0.35242 0.36142 0.44603 0.53176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25419184D-05 EMin= 4.84350672D-03 Quartic linear search produced a step of -0.00862. Iteration 1 RMS(Cart)= 0.00242439 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 -0.00008 0.00001 -0.00016 -0.00016 2.06532 R2 2.06874 0.00008 0.00000 -0.00002 -0.00001 2.06872 R3 2.06454 -0.00027 -0.00001 -0.00077 -0.00077 2.06377 R4 2.86646 0.00070 0.00003 0.00198 0.00201 2.86848 R5 2.07312 -0.00007 0.00000 -0.00017 -0.00017 2.07295 R6 2.07064 -0.00013 -0.00002 -0.00028 -0.00029 2.07035 R7 2.70858 0.00034 0.00000 0.00092 0.00092 2.70949 R8 1.82994 0.00015 0.00002 0.00038 0.00040 1.83034 A1 1.89743 -0.00013 -0.00003 -0.00023 -0.00026 1.89717 A2 1.88947 0.00008 0.00000 -0.00027 -0.00028 1.88919 A3 1.93052 -0.00022 0.00001 -0.00164 -0.00163 1.92889 A4 1.89680 -0.00017 0.00000 -0.00030 -0.00030 1.89650 A5 1.93347 0.00057 0.00003 0.00357 0.00361 1.93708 A6 1.91524 -0.00013 -0.00001 -0.00118 -0.00120 1.91404 A7 1.92957 -0.00027 0.00066 0.00037 0.00104 1.93061 A8 1.92139 0.00036 -0.00066 0.00213 0.00147 1.92286 A9 1.91971 0.00085 0.00013 0.00348 0.00362 1.92334 A10 1.87157 -0.00003 0.00001 -0.00087 -0.00088 1.87069 A11 1.94155 -0.00055 -0.00007 -0.00374 -0.00379 1.93776 A12 1.87881 -0.00038 -0.00014 -0.00149 -0.00163 1.87718 A13 1.88711 -0.00012 -0.00004 -0.00082 -0.00086 1.88625 D1 1.04818 -0.00005 0.00021 -0.00078 -0.00058 1.04761 D2 3.11285 -0.00003 0.00019 -0.00030 -0.00011 3.11274 D3 -1.10281 0.00025 -0.00029 0.00131 0.00102 -1.10179 D4 -1.05705 -0.00011 0.00022 -0.00176 -0.00155 -1.05861 D5 1.00762 -0.00009 0.00020 -0.00129 -0.00109 1.00653 D6 3.07513 0.00019 -0.00028 0.00032 0.00005 3.07518 D7 3.13168 -0.00018 0.00020 -0.00288 -0.00269 3.12899 D8 -1.08683 -0.00015 0.00018 -0.00241 -0.00222 -1.08905 D9 0.98069 0.00012 -0.00030 -0.00080 -0.00109 0.97959 D10 1.97018 -0.00076 0.00000 0.00000 0.00000 1.97018 D11 -0.17379 -0.00063 -0.00090 -0.00035 -0.00124 -0.17503 D12 -2.21945 -0.00006 -0.00080 0.00369 0.00289 -2.21656 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.006616 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-6.343386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075297 -0.049260 0.003317 2 1 0 -0.596495 0.852892 0.333400 3 1 0 -0.319938 -0.866720 0.689119 4 1 0 -0.438666 -0.308689 -0.993346 5 6 0 1.422938 0.189584 -0.045325 6 1 0 1.802686 0.464130 0.946508 7 1 0 1.941893 -0.726454 -0.348411 8 8 0 1.731740 1.201817 -1.012699 9 1 0 2.069139 1.976700 -0.539562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092923 0.000000 3 H 1.094721 1.777663 0.000000 4 H 1.092098 1.770434 1.776566 0.000000 5 C 1.517933 2.159055 2.166288 2.147693 0.000000 6 H 2.163331 2.506613 2.518520 3.063322 1.096958 7 H 2.156701 3.066368 2.492393 2.501505 1.095582 8 O 2.421336 2.711901 3.374080 2.644364 1.433802 9 H 2.999640 3.021690 3.911827 3.423157 1.963577 6 7 8 9 6 H 0.000000 7 H 1.764563 0.000000 8 O 2.094686 2.050286 0.000000 9 H 2.137118 2.712891 0.968577 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 1.220196 -0.241650 0.019026 2 1 0 1.258882 -0.882559 0.903458 3 1 0 2.089338 0.423853 0.029550 4 1 0 1.277800 -0.877694 -0.866868 5 6 0 -0.072798 0.553123 -0.005918 6 1 0 -0.152736 1.188693 0.884575 7 1 0 -0.092661 1.214966 -0.878770 8 8 0 -1.196080 -0.332012 -0.108703 9 1 0 -1.696371 -0.280000 0.719031 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5042373 9.1706962 8.1353340 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 81.4568069469 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) = -154.072338899 A.U. after 9 cycles Convg = 0.2799D-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 = 0.1622512661D-01 E2= -0.5377216717D-01 alpha-beta T2 = 0.1018946428D+00 E2= -0.3350501209D+00 beta-beta T2 = 0.1622512661D-01 E2= -0.5377216717D-01 ANorm= 0.1065056288D+01 E2 = -0.4425944552D+00 EUMP2 = -0.15451493335387D+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=2.50D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.60D-07 Max=4.46D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.88D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=4.07D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=5.17D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.16D-10 Max=3.13D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-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 0.000058299 0.000511028 0.000349972 2 1 -0.000002186 0.000005866 -0.000000815 3 1 0.000035554 0.000001984 -0.000012583 4 1 -0.000032855 -0.000011570 -0.000033793 5 6 -0.000033926 -0.000607156 -0.000380527 6 1 -0.000018079 -0.000014145 0.000017354 7 1 -0.000039989 0.000011526 0.000010692 8 8 0.000904719 -0.000136155 -0.000007704 9 1 -0.000871535 0.000238622 0.000057404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904719 RMS 0.000308223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795399 RMS 0.000202713 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= -5.36D-06 DEPred=-6.34D-06 R= 8.45D-01 SS= 1.41D+00 RLast= 9.29D-03 DXNew= 9.8873D-01 2.7861D-02 Trust test= 8.45D-01 RLast= 9.29D-03 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00483 0.04176 0.05610 0.05728 0.06254 Eigenvalues --- 0.11531 0.12288 0.15343 0.16260 0.16999 Eigenvalues --- 0.18793 0.25447 0.32705 0.33799 0.34261 Eigenvalues --- 0.34550 0.35504 0.36210 0.44462 0.53365 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=-2.54321045D-07. DIIS coeffs: 0.86574 0.13426 Iteration 1 RMS(Cart)= 0.00046733 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06532 0.00001 0.00002 0.00000 0.00002 2.06534 R2 2.06872 -0.00002 0.00000 -0.00004 -0.00004 2.06868 R3 2.06377 0.00004 0.00010 -0.00002 0.00009 2.06385 R4 2.86848 -0.00013 -0.00027 -0.00003 -0.00030 2.86818 R5 2.07295 0.00001 0.00002 -0.00002 0.00000 2.07295 R6 2.07035 -0.00003 0.00004 -0.00012 -0.00008 2.07027 R7 2.70949 0.00005 -0.00012 0.00028 0.00016 2.70965 R8 1.83034 -0.00008 -0.00005 -0.00007 -0.00012 1.83022 A1 1.89717 0.00002 0.00003 0.00004 0.00007 1.89724 A2 1.88919 -0.00001 0.00004 -0.00005 -0.00001 1.88918 A3 1.92889 0.00000 0.00022 -0.00021 0.00001 1.92890 A4 1.89650 0.00000 0.00004 -0.00007 -0.00003 1.89647 A5 1.93708 -0.00005 -0.00048 0.00028 -0.00020 1.93687 A6 1.91404 0.00004 0.00016 0.00000 0.00016 1.91420 A7 1.93061 -0.00029 -0.00014 0.00019 0.00005 1.93066 A8 1.92286 0.00037 -0.00020 0.00022 0.00002 1.92288 A9 1.92334 -0.00024 -0.00049 -0.00038 -0.00087 1.92247 A10 1.87069 -0.00001 0.00012 0.00005 0.00017 1.87086 A11 1.93776 0.00012 0.00051 -0.00011 0.00040 1.93816 A12 1.87718 0.00008 0.00022 0.00005 0.00027 1.87745 A13 1.88625 -0.00006 0.00012 -0.00041 -0.00030 1.88595 D1 1.04761 -0.00009 0.00008 -0.00052 -0.00044 1.04716 D2 3.11274 -0.00005 0.00001 -0.00020 -0.00019 3.11255 D3 -1.10179 0.00012 -0.00014 -0.00025 -0.00039 -1.10218 D4 -1.05861 -0.00009 0.00021 -0.00061 -0.00040 -1.05901 D5 1.00653 -0.00005 0.00015 -0.00030 -0.00015 1.00638 D6 3.07518 0.00013 -0.00001 -0.00034 -0.00035 3.07483 D7 3.12899 -0.00008 0.00036 -0.00071 -0.00035 3.12865 D8 -1.08905 -0.00004 0.00030 -0.00039 -0.00009 -1.08915 D9 0.97959 0.00014 0.00015 -0.00043 -0.00029 0.97931 D10 1.97018 -0.00080 0.00000 0.00000 0.00000 1.97018 D11 -0.17503 -0.00034 0.00017 0.00010 0.00027 -0.17476 D12 -2.21656 -0.00044 -0.00039 0.00007 -0.00032 -2.21688 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.050078D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5179 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.097 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4338 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9686 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.7 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2426 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5174 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6616 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9863 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 109.6663 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6157 -DE/DX = -0.0003 ! ! A8 A(1,5,7) 110.1718 -DE/DX = 0.0004 ! ! A9 A(1,5,8) 110.1991 -DE/DX = -0.0002 ! ! A10 A(6,5,7) 107.1825 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.0255 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 107.5546 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 108.074 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 60.0234 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 178.3471 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -63.1281 -DE/DX = 0.0001 ! ! D4 D(3,1,5,6) -60.6537 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 57.6699 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) 176.1948 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) 179.2781 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -62.3982 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.1266 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) 112.8832 -DE/DX = -0.0008 ! ! D11 D(6,5,8,9) -10.0286 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) -126.9998 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02471997 RMS(Int)= 0.02127718 Iteration 2 RMS(Cart)= 0.00078028 RMS(Int)= 0.02126363 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.02126363 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.02126363 Iteration 1 RMS(Cart)= 0.01199063 RMS(Int)= 0.01042537 Iteration 2 RMS(Cart)= 0.00585266 RMS(Int)= 0.01165649 Iteration 3 RMS(Cart)= 0.00286487 RMS(Int)= 0.01300239 Iteration 4 RMS(Cart)= 0.00140453 RMS(Int)= 0.01378878 Iteration 5 RMS(Cart)= 0.00068914 RMS(Int)= 0.01419947 Iteration 6 RMS(Cart)= 0.00033827 RMS(Int)= 0.01440645 Iteration 7 RMS(Cart)= 0.00016607 RMS(Int)= 0.01450931 Iteration 8 RMS(Cart)= 0.00008154 RMS(Int)= 0.01456011 Iteration 9 RMS(Cart)= 0.00004004 RMS(Int)= 0.01458512 Iteration 10 RMS(Cart)= 0.00001966 RMS(Int)= 0.01459742 Iteration 11 RMS(Cart)= 0.00000965 RMS(Int)= 0.01460346 Iteration 12 RMS(Cart)= 0.00000474 RMS(Int)= 0.01460643 Iteration 13 RMS(Cart)= 0.00000233 RMS(Int)= 0.01460788 Iteration 14 RMS(Cart)= 0.00000114 RMS(Int)= 0.01460860 Iteration 15 RMS(Cart)= 0.00000056 RMS(Int)= 0.01460895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082961 -0.060303 0.003606 2 1 0 -0.634662 0.822904 0.335542 3 1 0 -0.312513 -0.891559 0.677946 4 1 0 -0.425491 -0.320052 -1.000396 5 6 0 1.408081 0.222478 -0.022332 6 1 0 1.842377 0.489187 0.949191 7 1 0 1.883337 -0.709956 -0.346551 8 8 0 1.703810 1.224371 -1.004587 9 1 0 2.156023 1.956930 -0.559420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092982 0.000000 3 H 1.094722 1.777752 0.000000 4 H 1.092162 1.770545 1.776574 0.000000 5 C 1.517842 2.159024 2.166082 2.147774 0.000000 6 H 2.214271 2.573646 2.573632 3.098223 1.097089 7 H 2.100235 3.025761 2.429882 2.431095 1.095637 8 O 2.420617 2.724990 3.372481 2.630434 1.433900 9 H 3.065824 3.142435 3.967195 3.470349 1.963722 6 7 8 9 6 H 0.000000 7 H 1.765948 0.000000 8 O 2.092115 2.051063 0.000000 9 H 2.128040 2.689229 0.969182 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 1.224658 -0.235997 0.031105 2 1 0 1.281517 -0.833647 0.944446 3 1 0 2.089058 0.434829 -0.003842 4 1 0 1.273222 -0.913317 -0.824287 5 6 0 -0.074025 0.548518 -0.011331 6 1 0 -0.207713 1.261180 0.811982 7 1 0 -0.043165 1.127194 -0.941171 8 8 0 -1.190074 -0.347850 -0.095176 9 1 0 -1.776124 -0.168574 0.655636 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8564662 9.1482764 8.1054088 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 81.4358987574 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) = -154.070999419 A.U. after 11 cycles Convg = 0.5045D-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 = 0.1623102344D-01 E2= -0.5378409502D-01 alpha-beta T2 = 0.1019567509D+00 E2= -0.3351432993D+00 beta-beta T2 = 0.1623102344D-01 E2= -0.5378409502D-01 ANorm= 0.1065090981D+01 E2 = -0.4427114893D+00 EUMP2 = -0.15451371090785D+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=1.73D-03 Max=1.34D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.60D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.68D-07 Max=4.41D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.62D-08 Max=4.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=7.24D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-09 Max=2.09D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.81D-10 Max=3.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.49D-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 -0.001501668 0.007910255 0.006728147 2 1 -0.001455107 -0.000255503 -0.000114932 3 1 0.000432912 0.000080570 -0.000133069 4 1 0.001385340 0.000208009 -0.000020402 5 6 0.002227821 -0.010029733 -0.009857784 6 1 -0.005931241 -0.000265433 0.001234729 7 1 0.006325827 0.000681165 0.001362619 8 8 -0.000709318 0.001952059 0.001247041 9 1 -0.000774566 -0.000281390 -0.000446349 ------------------------------------------------------------------- Cartesian Forces: Max 0.010029733 RMS 0.003863689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009037478 RMS 0.002788065 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 --- 0.00483 0.04134 0.05603 0.05744 0.06275 Eigenvalues --- 0.11583 0.12317 0.15341 0.16276 0.17006 Eigenvalues --- 0.18827 0.25414 0.32685 0.33799 0.34259 Eigenvalues --- 0.34539 0.35486 0.36215 0.44465 0.53360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14500402D-03 EMin= 4.83281332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03198984 RMS(Int)= 0.00121603 Iteration 2 RMS(Cart)= 0.00101639 RMS(Int)= 0.00070489 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00070489 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002999 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003087 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06544 0.00049 0.00000 -0.00098 -0.00098 2.06446 R2 2.06872 -0.00023 0.00000 -0.00011 -0.00011 2.06861 R3 2.06389 -0.00047 0.00000 -0.00006 -0.00006 2.06383 R4 2.86830 -0.00025 0.00000 -0.00162 -0.00162 2.86668 R5 2.07320 -0.00132 0.00000 -0.00054 -0.00054 2.07266 R6 2.07045 0.00176 0.00000 0.00171 0.00171 2.07216 R7 2.70968 0.00031 0.00000 0.00114 0.00114 2.71082 R8 1.83149 -0.00078 0.00000 -0.00163 -0.00163 1.82986 A1 1.89724 -0.00052 0.00000 0.00258 0.00258 1.89981 A2 1.88921 -0.00006 0.00000 0.00028 0.00028 1.88948 A3 1.92890 0.00257 0.00000 -0.00262 -0.00262 1.92628 A4 1.89643 0.00091 0.00000 -0.00067 -0.00067 1.89577 A5 1.93690 -0.00061 0.00000 0.00075 0.00075 1.93765 A6 1.91419 -0.00228 0.00000 -0.00028 -0.00028 1.91391 A7 2.00317 -0.00795 0.00000 -0.07396 -0.07405 1.92913 A8 1.84691 0.00904 0.00000 0.07617 0.07651 1.92342 A9 1.92248 -0.00213 0.00000 -0.01072 -0.01228 1.91020 A10 1.87259 -0.00098 0.00000 -0.00142 0.00017 1.87276 A11 1.93383 0.00382 0.00000 0.00473 0.00246 1.93629 A12 1.87808 -0.00118 0.00000 0.01425 0.01338 1.89145 A13 1.88569 0.00037 0.00000 0.00255 0.00255 1.88824 D1 1.06443 -0.00087 0.00000 -0.02494 -0.02385 1.04057 D2 3.12566 -0.00050 0.00000 -0.01730 -0.01796 3.10770 D3 -1.13242 0.00200 0.00000 0.03578 0.03536 -1.09707 D4 -1.04176 -0.00152 0.00000 -0.02694 -0.02585 -1.06760 D5 1.01947 -0.00116 0.00000 -0.01929 -0.01995 0.99952 D6 3.04458 0.00135 0.00000 0.03379 0.03336 3.07794 D7 -3.13725 -0.00079 0.00000 -0.02640 -0.02531 3.12063 D8 -1.07601 -0.00042 0.00000 -0.01876 -0.01942 -1.09543 D9 0.94909 0.00208 0.00000 0.03433 0.03390 0.98299 D10 2.14471 -0.00632 0.00000 0.00000 0.00000 2.14471 D11 -0.09083 0.00286 0.00000 0.10187 0.10219 0.01136 D12 -2.13302 0.00263 0.00000 0.09259 0.09262 -2.04039 Item Value Threshold Converged? Maximum Force 0.006290 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.116317 0.001800 NO RMS Displacement 0.032075 0.001200 NO Predicted change in Energy=-1.112222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081539 -0.057749 0.004959 2 1 0 -0.612058 0.836259 0.340781 3 1 0 -0.314603 -0.883582 0.684639 4 1 0 -0.442470 -0.315153 -0.993151 5 6 0 1.412276 0.201826 -0.043747 6 1 0 1.786438 0.482705 0.948263 7 1 0 1.944889 -0.707167 -0.347815 8 8 0 1.687239 1.230072 -1.005468 9 1 0 2.157828 1.946789 -0.555461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092464 0.000000 3 H 1.094662 1.778924 0.000000 4 H 1.092132 1.770278 1.776076 0.000000 5 C 1.516982 2.155991 2.165818 2.146792 0.000000 6 H 2.161308 2.499364 2.520042 3.061649 1.096802 7 H 2.156989 3.065013 2.490460 2.503920 1.096541 8 O 2.409984 2.693370 3.366210 2.631260 1.434504 9 H 3.057287 3.115894 3.957495 3.474118 1.965349 6 7 8 9 6 H 0.000000 7 H 1.766557 0.000000 8 O 2.094150 2.061986 0.000000 9 H 2.131352 2.670570 0.968319 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 1.219494 -0.238798 0.024301 2 1 0 1.255757 -0.862396 0.920563 3 1 0 2.088495 0.426869 0.021168 4 1 0 1.277168 -0.891616 -0.849344 5 6 0 -0.073285 0.553907 -0.015402 6 1 0 -0.155955 1.199416 0.867467 7 1 0 -0.091644 1.204478 -0.897911 8 8 0 -1.184945 -0.349137 -0.096187 9 1 0 -1.771514 -0.174313 0.654158 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5123702 9.2193469 8.1445862 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 81.4937957292 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) = -154.072249260 A.U. after 10 cycles Convg = 0.9039D-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 = 0.1622137732D-01 E2= -0.5376765296D-01 alpha-beta T2 = 0.1018821058D+00 E2= -0.3350371368D+00 beta-beta T2 = 0.1622137732D-01 E2= -0.5376765296D-01 ANorm= 0.1065046882D+01 E2 = -0.4425724427D+00 EUMP2 = -0.15451482170246D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.28D-03 Max=2.61D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.27D-04 Max=2.84D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.92D-07 Max=4.45D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.84D-08 Max=5.32D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=9.51D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.69D-09 Max=2.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.01D-10 Max=3.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.75D-11 Max=2.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114876 0.000228615 0.000069966 2 1 -0.000050734 0.000029037 0.000031077 3 1 0.000129848 0.000042982 -0.000040505 4 1 -0.000080813 -0.000031951 -0.000070102 5 6 0.000163674 -0.000064550 -0.000398325 6 1 -0.000180902 -0.000101004 0.000151330 7 1 0.000150678 0.000053750 0.000177488 8 8 -0.000403653 -0.000109207 0.000005695 9 1 0.000157025 -0.000047672 0.000073375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403653 RMS 0.000152425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000241556 RMS 0.000120200 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= -1.11D-03 DEPred=-1.11D-03 R= 9.99D-01 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 9.8873D-01 5.7874D-01 Trust test= 9.99D-01 RLast= 1.93D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.04230 0.05618 0.05744 0.06272 Eigenvalues --- 0.11466 0.12244 0.15337 0.16236 0.16995 Eigenvalues --- 0.18766 0.25395 0.32694 0.33799 0.34260 Eigenvalues --- 0.34534 0.35553 0.36209 0.44460 0.53369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50658113D-06 EMin= 4.83199023D-03 Quartic linear search produced a step of 0.03458. Iteration 1 RMS(Cart)= 0.00153714 RMS(Int)= 0.00002533 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002525 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 0.00006 -0.00003 0.00013 0.00010 2.06455 R2 2.06861 -0.00009 0.00000 -0.00012 -0.00012 2.06849 R3 2.06383 0.00010 0.00000 0.00029 0.00029 2.06412 R4 2.86668 -0.00016 -0.00006 -0.00038 -0.00044 2.86624 R5 2.07266 0.00005 -0.00002 0.00026 0.00024 2.07290 R6 2.07216 -0.00002 0.00006 -0.00022 -0.00016 2.07200 R7 2.71082 -0.00021 0.00004 -0.00056 -0.00052 2.71030 R8 1.82986 0.00008 -0.00006 0.00018 0.00013 1.82998 A1 1.89981 0.00005 0.00009 -0.00001 0.00008 1.89989 A2 1.88948 -0.00004 0.00001 0.00009 0.00010 1.88958 A3 1.92628 0.00006 -0.00009 -0.00017 -0.00026 1.92602 A4 1.89577 0.00003 -0.00002 -0.00008 -0.00011 1.89566 A5 1.93765 -0.00020 0.00003 -0.00114 -0.00112 1.93654 A6 1.91391 0.00010 -0.00001 0.00134 0.00133 1.91524 A7 1.92913 -0.00021 -0.00256 -0.00055 -0.00312 1.92601 A8 1.92342 0.00024 0.00265 -0.00021 0.00245 1.92587 A9 1.91020 -0.00024 -0.00042 -0.00028 -0.00076 1.90944 A10 1.87276 -0.00007 0.00001 -0.00081 -0.00074 1.87201 A11 1.93629 0.00024 0.00009 0.00098 0.00098 1.93727 A12 1.89145 0.00006 0.00046 0.00090 0.00133 1.89278 A13 1.88824 -0.00015 0.00009 -0.00076 -0.00067 1.88757 D1 1.04057 -0.00001 -0.00083 -0.00082 -0.00161 1.03896 D2 3.10770 -0.00008 -0.00062 -0.00229 -0.00294 3.10476 D3 -1.09707 -0.00001 0.00122 -0.00149 -0.00029 -1.09735 D4 -1.06760 0.00002 -0.00089 0.00006 -0.00080 -1.06841 D5 0.99952 -0.00005 -0.00069 -0.00142 -0.00213 0.99739 D6 3.07794 0.00002 0.00115 -0.00062 0.00052 3.07847 D7 3.12063 0.00004 -0.00088 0.00002 -0.00082 3.11981 D8 -1.09543 -0.00003 -0.00067 -0.00145 -0.00215 -1.09758 D9 0.98299 0.00005 0.00117 -0.00065 0.00050 0.98349 D10 2.14471 -0.00007 0.00000 0.00000 0.00000 2.14471 D11 0.01136 0.00020 0.00353 0.00024 0.00379 0.01515 D12 -2.04039 0.00012 0.00320 0.00012 0.00332 -2.03707 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.004821 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy=-2.052706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081222 -0.057403 0.004485 2 1 0 -0.610841 0.836765 0.341465 3 1 0 -0.313310 -0.883306 0.684311 4 1 0 -0.444033 -0.314591 -0.993167 5 6 0 1.412491 0.201311 -0.044677 6 1 0 1.783887 0.482340 0.948471 7 1 0 1.946966 -0.707143 -0.346779 8 8 0 1.686508 1.229942 -1.005846 9 1 0 2.157553 1.946086 -0.555263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092514 0.000000 3 H 1.094597 1.778964 0.000000 4 H 1.092286 1.770505 1.776079 0.000000 5 C 1.516749 2.155639 2.164765 2.147666 0.000000 6 H 2.158949 2.495755 2.516546 3.060831 1.096930 7 H 2.158493 3.065893 2.490587 2.507746 1.096457 8 O 2.408920 2.692145 3.364776 2.631529 1.434228 9 H 3.056043 3.114277 3.955650 3.474288 1.964702 6 7 8 9 6 H 0.000000 7 H 1.766108 0.000000 8 O 2.094695 2.062645 0.000000 9 H 2.131525 2.669726 0.968386 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 1.218890 -0.239004 0.024062 2 1 0 1.254862 -0.862105 0.920745 3 1 0 2.087336 0.427281 0.021198 4 1 0 1.277788 -0.892275 -0.849355 5 6 0 -0.073398 0.554051 -0.015742 6 1 0 -0.153393 1.197731 0.868867 7 1 0 -0.092822 1.207255 -0.896176 8 8 0 -1.184498 -0.349273 -0.096197 9 1 0 -1.770738 -0.173980 0.654380 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4932110 9.2266755 8.1492303 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 81.5052657935 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) = -154.072248914 A.U. after 9 cycles Convg = 0.2009D-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 = 0.1622125462D-01 E2= -0.5376919292D-01 alpha-beta T2 = 0.1018783165D+00 E2= -0.3350364436D+00 beta-beta T2 = 0.1622125462D-01 E2= -0.5376919292D-01 ANorm= 0.1065044988D+01 E2 = -0.4425748294D+00 EUMP2 = -0.15451482374314D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.28D-03 Max=2.61D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.27D-04 Max=2.84D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.92D-07 Max=4.45D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.85D-08 Max=5.39D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-09 Max=2.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=3.29D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.73D-11 Max=2.44D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005696 -0.000092051 -0.000068678 2 1 -0.000007101 -0.000005343 0.000003031 3 1 0.000010386 0.000006944 -0.000008288 4 1 -0.000002917 0.000002206 0.000003821 5 6 -0.000024794 0.000152122 0.000026534 6 1 0.000018102 -0.000006736 0.000019871 7 1 0.000021832 -0.000015558 0.000011844 8 8 -0.000179365 0.000014100 0.000046036 9 1 0.000169553 -0.000055685 -0.000034171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179365 RMS 0.000062998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159107 RMS 0.000041642 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= -2.04D-06 DEPred=-2.05D-06 R= 9.94D-01 SS= 1.41D+00 RLast= 8.46D-03 DXNew= 9.8873D-01 2.5369D-02 Trust test= 9.94D-01 RLast= 8.46D-03 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00479 0.04328 0.05581 0.05686 0.06218 Eigenvalues --- 0.11478 0.12268 0.15369 0.16069 0.17000 Eigenvalues --- 0.18818 0.25825 0.32952 0.33797 0.34270 Eigenvalues --- 0.34596 0.35698 0.36194 0.44150 0.53266 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=-1.80525962D-08. DIIS coeffs: 1.00961 -0.00961 Iteration 1 RMS(Cart)= 0.00024108 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06455 0.00000 0.00000 -0.00001 -0.00001 2.06454 R2 2.06849 -0.00001 0.00000 -0.00002 -0.00002 2.06847 R3 2.06412 0.00000 0.00000 0.00000 0.00001 2.06413 R4 2.86624 0.00002 0.00000 0.00004 0.00004 2.86628 R5 2.07290 0.00002 0.00000 0.00007 0.00007 2.07297 R6 2.07200 0.00002 0.00000 0.00006 0.00006 2.07206 R7 2.71030 -0.00004 -0.00001 -0.00012 -0.00012 2.71018 R8 1.82998 0.00003 0.00000 0.00003 0.00003 1.83002 A1 1.89989 0.00000 0.00000 -0.00001 -0.00001 1.89988 A2 1.88958 -0.00001 0.00000 -0.00001 -0.00001 1.88957 A3 1.92602 0.00001 0.00000 0.00014 0.00014 1.92616 A4 1.89566 0.00000 0.00000 -0.00002 -0.00002 1.89564 A5 1.93654 -0.00002 -0.00001 -0.00014 -0.00015 1.93639 A6 1.91524 0.00001 0.00001 0.00004 0.00005 1.91529 A7 1.92601 0.00006 -0.00003 0.00000 -0.00003 1.92597 A8 1.92587 -0.00007 0.00002 -0.00002 0.00000 1.92587 A9 1.90944 0.00005 -0.00001 0.00023 0.00022 1.90966 A10 1.87201 -0.00001 -0.00001 -0.00022 -0.00023 1.87178 A11 1.93727 -0.00002 0.00001 0.00002 0.00003 1.93730 A12 1.89278 -0.00001 0.00001 0.00000 0.00001 1.89279 A13 1.88757 0.00001 -0.00001 0.00010 0.00009 1.88766 D1 1.03896 0.00002 -0.00002 -0.00028 -0.00030 1.03866 D2 3.10476 0.00000 -0.00003 -0.00057 -0.00060 3.10416 D3 -1.09735 -0.00003 0.00000 -0.00045 -0.00046 -1.09781 D4 -1.06841 0.00002 -0.00001 -0.00027 -0.00028 -1.06868 D5 0.99739 0.00000 -0.00002 -0.00056 -0.00058 0.99681 D6 3.07847 -0.00003 0.00001 -0.00044 -0.00044 3.07803 D7 3.11981 0.00002 -0.00001 -0.00018 -0.00019 3.11962 D8 -1.09758 0.00001 -0.00002 -0.00047 -0.00049 -1.09807 D9 0.98349 -0.00003 0.00000 -0.00035 -0.00035 0.98315 D10 2.14471 0.00016 0.00000 0.00000 0.00000 2.14472 D11 0.01515 0.00006 0.00004 -0.00016 -0.00012 0.01503 D12 -2.03707 0.00009 0.00003 0.00010 0.00014 -2.03693 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.323316D-08 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) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4342 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2649 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3529 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6132 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9555 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.735 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.3521 -DE/DX = 0.0001 ! ! A8 A(1,5,7) 110.3442 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 109.403 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2585 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9976 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.4483 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1496 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.5282 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 177.8896 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -62.8736 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.2151 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.1463 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 176.3831 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.7518 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.8868 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.3501 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 122.8831 -DE/DX = 0.0002 ! ! D11 D(6,5,8,9) 0.868 -DE/DX = 0.0001 ! ! D12 D(7,5,8,9) -116.7154 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02464011 RMS(Int)= 0.02125821 Iteration 2 RMS(Cart)= 0.00081594 RMS(Int)= 0.02124443 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.02124443 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.02124443 Iteration 1 RMS(Cart)= 0.01193064 RMS(Int)= 0.01039523 Iteration 2 RMS(Cart)= 0.00581296 RMS(Int)= 0.01162247 Iteration 3 RMS(Cart)= 0.00283985 RMS(Int)= 0.01296123 Iteration 4 RMS(Cart)= 0.00138938 RMS(Int)= 0.01374158 Iteration 5 RMS(Cart)= 0.00068025 RMS(Int)= 0.01414817 Iteration 6 RMS(Cart)= 0.00033318 RMS(Int)= 0.01435262 Iteration 7 RMS(Cart)= 0.00016322 RMS(Int)= 0.01445399 Iteration 8 RMS(Cart)= 0.00007997 RMS(Int)= 0.01450393 Iteration 9 RMS(Cart)= 0.00003918 RMS(Int)= 0.01452847 Iteration 10 RMS(Cart)= 0.00001920 RMS(Int)= 0.01454051 Iteration 11 RMS(Cart)= 0.00000941 RMS(Int)= 0.01454641 Iteration 12 RMS(Cart)= 0.00000461 RMS(Int)= 0.01454931 Iteration 13 RMS(Cart)= 0.00000226 RMS(Int)= 0.01455072 Iteration 14 RMS(Cart)= 0.00000111 RMS(Int)= 0.01455142 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.01455176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088191 -0.067531 0.004565 2 1 0 -0.648522 0.806356 0.345208 3 1 0 -0.305746 -0.908777 0.670259 4 1 0 -0.429061 -0.321960 -1.001526 5 6 0 1.398000 0.234902 -0.019298 6 1 0 1.823875 0.506500 0.954603 7 1 0 1.889177 -0.690154 -0.344135 8 8 0 1.660692 1.255579 -0.991956 9 1 0 2.237777 1.919086 -0.584720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092560 0.000000 3 H 1.094612 1.778998 0.000000 4 H 1.092311 1.770580 1.776070 0.000000 5 C 1.516839 2.155848 2.164773 2.147794 0.000000 6 H 2.210900 2.563986 2.572770 3.096531 1.097095 7 H 2.102198 3.025666 2.427855 2.437613 1.096587 8 O 2.408790 2.705971 3.363671 2.618356 1.434174 9 H 3.115129 3.230117 4.005158 3.508281 1.965045 6 7 8 9 6 H 0.000000 7 H 1.767192 0.000000 8 O 2.092090 2.063433 0.000000 9 H 2.129843 2.643395 0.969076 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 1.223370 -0.233092 0.032915 2 1 0 1.279384 -0.818360 0.953790 3 1 0 2.086927 0.437992 -0.012796 4 1 0 1.271706 -0.921526 -0.813765 5 6 0 -0.074962 0.549638 -0.016781 6 1 0 -0.208221 1.264617 0.804598 7 1 0 -0.044830 1.125487 -0.949515 8 8 0 -1.179208 -0.363263 -0.080857 9 1 0 -1.841752 -0.081380 0.567746 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8496242 9.2060413 8.1158579 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 81.4828341075 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) = -154.071229777 A.U. after 11 cycles Convg = 0.4480D-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 = 0.1622810121D-01 E2= -0.5378136570D-01 alpha-beta T2 = 0.1019401737D+00 E2= -0.3351239931D+00 beta-beta T2 = 0.1622810121D-01 E2= -0.5378136570D-01 ANorm= 0.1065080455D+01 E2 = -0.4426867245D+00 EUMP2 = -0.15451391650135D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.28D-03 Max=2.78D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.31D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.61D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.44D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.48D-06 Max=2.76D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=4.69D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.16D-07 Max=1.98D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.27D-08 Max=6.47D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.11D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.96D-09 Max=2.36D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-10 Max=4.02D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.87D-11 Max=3.49D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423880 0.007306549 0.006280177 2 1 -0.001501077 -0.000256034 -0.000074740 3 1 0.000431073 0.000171513 -0.000112655 4 1 0.001418399 0.000236154 -0.000009755 5 6 0.002443935 -0.009071418 -0.009603768 6 1 -0.005970525 -0.000296325 0.001349335 7 1 0.006345368 0.000838656 0.001231291 8 8 -0.001904473 0.001733279 0.001368594 9 1 0.000161181 -0.000662375 -0.000428478 ------------------------------------------------------------------- Cartesian Forces: Max 0.009603768 RMS 0.003697652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008723343 RMS 0.002688743 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 --- 0.00479 0.04251 0.05609 0.05654 0.06216 Eigenvalues --- 0.11504 0.12284 0.15371 0.16082 0.17002 Eigenvalues --- 0.18844 0.25807 0.32935 0.33796 0.34269 Eigenvalues --- 0.34587 0.35671 0.36199 0.44152 0.53260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15727882D-03 EMin= 4.78599618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03186533 RMS(Int)= 0.00121783 Iteration 2 RMS(Cart)= 0.00102243 RMS(Int)= 0.00068692 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00068692 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00002144 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00002672 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002831 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00002914 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06464 0.00054 0.00000 -0.00112 -0.00112 2.06352 R2 2.06852 -0.00029 0.00000 -0.00039 -0.00039 2.06813 R3 2.06417 -0.00049 0.00000 0.00028 0.00028 2.06444 R4 2.86641 -0.00034 0.00000 -0.00171 -0.00171 2.86471 R5 2.07321 -0.00119 0.00000 0.00114 0.00114 2.07435 R6 2.07225 0.00177 0.00000 0.00262 0.00262 2.07487 R7 2.71020 -0.00019 0.00000 -0.00202 -0.00202 2.70818 R8 1.83129 -0.00054 0.00000 -0.00043 -0.00043 1.83086 A1 1.89987 -0.00057 0.00000 0.00180 0.00180 1.90168 A2 1.88961 -0.00005 0.00000 0.00036 0.00036 1.88997 A3 1.92615 0.00261 0.00000 0.00010 0.00010 1.92626 A4 1.89559 0.00094 0.00000 -0.00068 -0.00068 1.89491 A5 1.93642 -0.00060 0.00000 -0.00238 -0.00238 1.93405 A6 1.91528 -0.00232 0.00000 0.00084 0.00084 1.91612 A7 1.99955 -0.00770 0.00000 -0.07530 -0.07529 1.92426 A8 1.84973 0.00872 0.00000 0.07593 0.07619 1.92592 A9 1.90925 -0.00212 0.00000 -0.00825 -0.00978 1.89948 A10 1.87332 -0.00088 0.00000 -0.00299 -0.00138 1.87193 A11 1.93345 0.00370 0.00000 0.00446 0.00236 1.93581 A12 1.89380 -0.00125 0.00000 0.01366 0.01265 1.90645 A13 1.88741 0.00003 0.00000 0.00262 0.00262 1.89003 D1 1.05528 -0.00078 0.00000 -0.02777 -0.02672 1.02856 D2 3.11725 -0.00039 0.00000 -0.02335 -0.02405 3.09320 D3 -1.12742 0.00179 0.00000 0.02947 0.02912 -1.09830 D4 -1.05207 -0.00140 0.00000 -0.02854 -0.02749 -1.07956 D5 1.00990 -0.00102 0.00000 -0.02412 -0.02482 0.98508 D6 3.04841 0.00116 0.00000 0.02870 0.02835 3.07677 D7 3.13627 -0.00068 0.00000 -0.02673 -0.02568 3.11059 D8 -1.08495 -0.00030 0.00000 -0.02231 -0.02301 -1.10796 D9 0.95357 0.00188 0.00000 0.03051 0.03016 0.98373 D10 2.31925 -0.00545 0.00000 0.00000 0.00000 2.31925 D11 0.09873 0.00340 0.00000 0.10040 0.10070 0.19943 D12 -1.95348 0.00309 0.00000 0.09323 0.09328 -1.86021 Item Value Threshold Converged? Maximum Force 0.006350 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.116036 0.001800 NO RMS Displacement 0.031931 0.001200 NO Predicted change in Energy=-1.109939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087256 -0.064064 0.005504 2 1 0 -0.629045 0.817679 0.353914 3 1 0 -0.304736 -0.902383 0.674570 4 1 0 -0.447664 -0.314761 -0.994856 5 6 0 1.401893 0.215861 -0.040764 6 1 0 1.766310 0.499542 0.955060 7 1 0 1.950580 -0.685640 -0.343723 8 8 0 1.647072 1.259588 -0.991718 9 1 0 2.240847 1.908179 -0.584988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091969 0.000000 3 H 1.094406 1.779496 0.000000 4 H 1.092457 1.770452 1.775588 0.000000 5 C 1.515937 2.154684 2.162118 2.147722 0.000000 6 H 2.157549 2.490043 2.516604 3.060546 1.097698 7 H 2.158957 3.066127 2.484020 2.512589 1.097974 8 O 2.398834 2.680806 3.355621 2.620402 1.433106 9 H 3.107811 3.210453 3.995715 3.512484 1.965697 6 7 8 9 6 H 0.000000 7 H 1.767895 0.000000 8 O 2.093284 2.072663 0.000000 9 H 2.140372 2.621137 0.968849 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 1.218711 -0.235422 0.026142 2 1 0 1.260694 -0.842910 0.932558 3 1 0 2.083650 0.434830 0.006959 4 1 0 1.276539 -0.902832 -0.836808 5 6 0 -0.075041 0.553282 -0.020920 6 1 0 -0.155788 1.203690 0.859642 7 1 0 -0.095231 1.201067 -0.907213 8 8 0 -1.174232 -0.364257 -0.081714 9 1 0 -1.838029 -0.086954 0.567242 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5785265 9.2719481 8.1546141 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 81.5517642620 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) = -154.072465086 A.U. after 10 cycles Convg = 0.8771D-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 = 0.1621830995D-01 E2= -0.5376939274D-01 alpha-beta T2 = 0.1018665841D+00 E2= -0.3350251005D+00 beta-beta T2 = 0.1621830995D-01 E2= -0.5376939274D-01 ANorm= 0.1065036715D+01 E2 = -0.4425638860D+00 EUMP2 = -0.15451502897244D+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=5.26D-03 Max=2.91D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.27D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.75D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.00D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.51D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=5.13D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.24D-07 Max=2.10D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.33D-08 Max=6.75D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.02D-09 Max=2.33D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-10 Max=4.04D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.00D-11 Max=2.85D-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 0.000184721 -0.000536904 -0.000517327 2 1 0.000027882 0.000190638 0.000050997 3 1 -0.000057062 0.000034954 0.000011344 4 1 0.000057365 -0.000000164 0.000030334 5 6 0.000682278 0.000139416 0.000792056 6 1 -0.000357725 -0.000109144 -0.000155242 7 1 -0.000071649 0.000283746 0.000081773 8 8 -0.001249244 0.000813912 -0.000030401 9 1 0.000783433 -0.000816454 -0.000263534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249244 RMS 0.000454645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000819762 RMS 0.000258476 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= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 9.8873D-01 5.7727D-01 Trust test= 1.00D+00 RLast= 1.92D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.04312 0.05622 0.05675 0.06224 Eigenvalues --- 0.11413 0.12234 0.15356 0.16142 0.16974 Eigenvalues --- 0.18762 0.25756 0.32931 0.33769 0.34286 Eigenvalues --- 0.34576 0.35753 0.36200 0.44154 0.53248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.28678055D-06 EMin= 4.79537391D-03 Quartic linear search produced a step of 0.03055. Iteration 1 RMS(Cart)= 0.00250696 RMS(Int)= 0.00002260 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00002218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002218 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06352 0.00016 -0.00003 0.00057 0.00054 2.06406 R2 2.06813 -0.00001 -0.00001 -0.00017 -0.00018 2.06795 R3 2.06444 -0.00005 0.00001 -0.00029 -0.00028 2.06417 R4 2.86471 -0.00016 -0.00005 -0.00033 -0.00038 2.86432 R5 2.07435 -0.00029 0.00003 -0.00077 -0.00073 2.07361 R6 2.07487 -0.00029 0.00008 -0.00096 -0.00088 2.07399 R7 2.70818 0.00011 -0.00006 0.00057 0.00050 2.70868 R8 1.83086 -0.00018 -0.00001 -0.00013 -0.00015 1.83071 A1 1.90168 0.00003 0.00006 0.00007 0.00012 1.90180 A2 1.88997 0.00009 0.00001 0.00031 0.00032 1.89029 A3 1.92626 -0.00019 0.00000 -0.00245 -0.00245 1.92381 A4 1.89491 -0.00001 -0.00002 0.00040 0.00038 1.89529 A5 1.93405 0.00013 -0.00007 0.00137 0.00129 1.93534 A6 1.91612 -0.00004 0.00003 0.00033 0.00035 1.91647 A7 1.92426 0.00017 -0.00230 -0.00063 -0.00293 1.92133 A8 1.92592 -0.00017 0.00233 0.00005 0.00238 1.92830 A9 1.89948 -0.00035 -0.00030 -0.00132 -0.00167 1.89781 A10 1.87193 0.00003 -0.00004 0.00091 0.00092 1.87285 A11 1.93581 0.00024 0.00007 0.00060 0.00060 1.93642 A12 1.90645 0.00009 0.00039 0.00045 0.00080 1.90725 A13 1.89003 -0.00044 0.00008 -0.00260 -0.00252 1.88751 D1 1.02856 0.00007 -0.00082 0.00292 0.00214 1.03069 D2 3.09320 0.00010 -0.00073 0.00368 0.00292 3.09612 D3 -1.09830 -0.00011 0.00089 0.00343 0.00431 -1.09399 D4 -1.07956 0.00008 -0.00084 0.00356 0.00276 -1.07681 D5 0.98508 0.00011 -0.00076 0.00432 0.00354 0.98862 D6 3.07677 -0.00010 0.00087 0.00407 0.00493 3.08170 D7 3.11059 0.00003 -0.00078 0.00198 0.00123 3.11182 D8 -1.10796 0.00007 -0.00070 0.00274 0.00202 -1.10594 D9 0.98373 -0.00015 0.00092 0.00250 0.00340 0.98714 D10 2.31925 0.00082 0.00000 0.00000 0.00000 2.31925 D11 0.19943 0.00068 0.00308 0.00127 0.00435 0.20378 D12 -1.86021 0.00045 0.00285 -0.00048 0.00237 -1.85784 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.006075 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-3.137125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086564 -0.064471 0.005311 2 1 0 -0.625830 0.819830 0.352041 3 1 0 -0.305727 -0.900551 0.676468 4 1 0 -0.447618 -0.316455 -0.994330 5 6 0 1.402485 0.214761 -0.041703 6 1 0 1.764387 0.498066 0.954718 7 1 0 1.952597 -0.685124 -0.345191 8 8 0 1.645064 1.260517 -0.991497 9 1 0 2.239206 1.907427 -0.582817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092253 0.000000 3 H 1.094310 1.779727 0.000000 4 H 1.092309 1.770768 1.775632 0.000000 5 C 1.515733 2.152953 2.162794 2.147690 0.000000 6 H 2.154957 2.485938 2.513746 3.058627 1.097310 7 H 2.160148 3.065828 2.488016 2.513629 1.097507 8 O 2.397447 2.675119 3.355280 2.620337 1.433373 9 H 3.105396 3.203944 3.993397 3.511982 1.964185 6 7 8 9 6 H 0.000000 7 H 1.767802 0.000000 8 O 2.093638 2.073115 0.000000 9 H 2.139104 2.619147 0.968771 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 1.217966 -0.235610 0.025797 2 1 0 1.255203 -0.845450 0.931185 3 1 0 2.084194 0.432938 0.011442 4 1 0 1.277077 -0.900812 -0.838582 5 6 0 -0.074958 0.554058 -0.021314 6 1 0 -0.153239 1.201804 0.860948 7 1 0 -0.096447 1.203285 -0.905941 8 8 0 -1.173594 -0.364586 -0.081719 9 1 0 -1.836090 -0.085769 0.567801 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5413504 9.2826107 8.1610694 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 81.5661970128 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) = -154.072456278 A.U. after 9 cycles Convg = 0.2526D-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 = 0.1621915776D-01 E2= -0.5377257247D-01 alpha-beta T2 = 0.1018641578D+00 E2= -0.3350307571D+00 beta-beta T2 = 0.1621915776D-01 E2= -0.5377257247D-01 ANorm= 0.1065036372D+01 E2 = -0.4425759020D+00 EUMP2 = -0.15451503218018D+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=5.26D-03 Max=2.93D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.26D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.76D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.00D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.52D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=5.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.23D-07 Max=2.10D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.34D-08 Max=6.75D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.02D-09 Max=2.32D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-10 Max=4.05D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.98D-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 0.000046902 -0.000417418 -0.000516115 2 1 0.000013538 -0.000038344 -0.000027189 3 1 -0.000024431 -0.000031288 0.000031586 4 1 -0.000028964 -0.000017002 -0.000044198 5 6 0.000153840 0.000440226 0.000760803 6 1 0.000004590 -0.000006982 -0.000020224 7 1 -0.000007114 0.000044994 -0.000015452 8 8 -0.001044498 0.000631124 0.000264605 9 1 0.000886139 -0.000605310 -0.000433816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044498 RMS 0.000392007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001032036 RMS 0.000252973 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= -3.21D-06 DEPred=-3.14D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 9.8873D-01 3.7145D-02 Trust test= 1.02D+00 RLast= 1.24D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00460 0.04449 0.05577 0.05664 0.06209 Eigenvalues --- 0.11343 0.12305 0.15733 0.15990 0.16949 Eigenvalues --- 0.18759 0.25146 0.33271 0.33768 0.34486 Eigenvalues --- 0.34586 0.35602 0.36260 0.44536 0.52896 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=-1.26165218D-07. DIIS coeffs: 1.02609 -0.02609 Iteration 1 RMS(Cart)= 0.00052634 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06406 -0.00005 0.00001 -0.00013 -0.00011 2.06395 R2 2.06795 0.00005 0.00000 0.00011 0.00011 2.06805 R3 2.06417 0.00005 -0.00001 0.00015 0.00014 2.06431 R4 2.86432 0.00007 -0.00001 0.00023 0.00022 2.86454 R5 2.07361 -0.00002 -0.00002 -0.00006 -0.00008 2.07354 R6 2.07399 -0.00004 -0.00002 -0.00011 -0.00013 2.07386 R7 2.70868 0.00010 0.00001 0.00028 0.00029 2.70897 R8 1.83071 -0.00004 0.00000 -0.00007 -0.00007 1.83064 A1 1.90180 -0.00001 0.00000 -0.00005 -0.00005 1.90175 A2 1.89029 -0.00001 0.00001 -0.00011 -0.00011 1.89019 A3 1.92381 0.00001 -0.00006 -0.00001 -0.00007 1.92374 A4 1.89529 -0.00001 0.00001 -0.00006 -0.00005 1.89525 A5 1.93534 0.00002 0.00003 0.00014 0.00018 1.93552 A6 1.91647 0.00001 0.00001 0.00008 0.00009 1.91656 A7 1.92133 0.00046 -0.00008 0.00021 0.00013 1.92146 A8 1.92830 -0.00043 0.00006 0.00016 0.00022 1.92853 A9 1.89781 -0.00003 -0.00004 -0.00024 -0.00029 1.89752 A10 1.87285 -0.00001 0.00002 0.00010 0.00012 1.87297 A11 1.93642 -0.00001 0.00002 0.00001 0.00002 1.93644 A12 1.90725 0.00000 0.00002 -0.00023 -0.00021 1.90705 A13 1.88751 0.00002 -0.00007 0.00011 0.00004 1.88755 D1 1.03069 0.00009 0.00006 0.00094 0.00099 1.03169 D2 3.09612 0.00010 0.00008 0.00129 0.00136 3.09748 D3 -1.09399 -0.00017 0.00011 0.00096 0.00107 -1.09292 D4 -1.07681 0.00008 0.00007 0.00091 0.00098 -1.07582 D5 0.98862 0.00010 0.00009 0.00126 0.00135 0.98997 D6 3.08170 -0.00017 0.00013 0.00093 0.00106 3.08275 D7 3.11182 0.00008 0.00003 0.00084 0.00087 3.11269 D8 -1.10594 0.00010 0.00005 0.00119 0.00124 -1.10470 D9 0.98714 -0.00017 0.00009 0.00086 0.00095 0.98808 D10 2.31925 0.00103 0.00000 0.00000 0.00000 2.31925 D11 0.20378 0.00048 0.00011 -0.00010 0.00001 0.20380 D12 -1.85784 0.00050 0.00006 -0.00009 -0.00002 -1.85786 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-8.486417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0923 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4334 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.965 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3057 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.226 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5923 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8868 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8059 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0841 -DE/DX = 0.0005 ! ! A8 A(1,5,7) 110.4836 -DE/DX = -0.0004 ! ! A9 A(1,5,8) 108.7364 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3063 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9484 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.2776 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1463 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.0544 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 177.3946 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -62.681 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) -61.6965 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 56.6437 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 176.5681 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) 178.2941 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -63.3657 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 56.5587 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 132.883 -DE/DX = 0.001 ! ! D11 D(6,5,8,9) 11.676 -DE/DX = 0.0005 ! ! D12 D(7,5,8,9) -106.4462 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02453964 RMS(Int)= 0.02124013 Iteration 2 RMS(Cart)= 0.00085005 RMS(Int)= 0.02122611 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.02122611 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.02122611 Iteration 1 RMS(Cart)= 0.01186935 RMS(Int)= 0.01036651 Iteration 2 RMS(Cart)= 0.00577508 RMS(Int)= 0.01159006 Iteration 3 RMS(Cart)= 0.00281649 RMS(Int)= 0.01292202 Iteration 4 RMS(Cart)= 0.00137534 RMS(Int)= 0.01369664 Iteration 5 RMS(Cart)= 0.00067203 RMS(Int)= 0.01409933 Iteration 6 RMS(Cart)= 0.00032848 RMS(Int)= 0.01430139 Iteration 7 RMS(Cart)= 0.00016058 RMS(Int)= 0.01440135 Iteration 8 RMS(Cart)= 0.00007851 RMS(Int)= 0.01445050 Iteration 9 RMS(Cart)= 0.00003838 RMS(Int)= 0.01447460 Iteration 10 RMS(Cart)= 0.00001877 RMS(Int)= 0.01448640 Iteration 11 RMS(Cart)= 0.00000918 RMS(Int)= 0.01449217 Iteration 12 RMS(Cart)= 0.00000449 RMS(Int)= 0.01449499 Iteration 13 RMS(Cart)= 0.00000219 RMS(Int)= 0.01449637 Iteration 14 RMS(Cart)= 0.00000107 RMS(Int)= 0.01449705 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.01449738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092245 -0.073420 0.004969 2 1 0 -0.661651 0.790201 0.355591 3 1 0 -0.298700 -0.925306 0.660227 4 1 0 -0.430114 -0.320370 -1.004098 5 6 0 1.389082 0.248066 -0.013522 6 1 0 1.805465 0.520274 0.964643 7 1 0 1.895800 -0.668330 -0.342239 8 8 0 1.620984 1.288743 -0.971764 9 1 0 2.309379 1.874142 -0.620806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092246 0.000000 3 H 1.094393 1.779748 0.000000 4 H 1.092409 1.770800 1.775723 0.000000 5 C 1.515924 2.153058 2.163180 2.147984 0.000000 6 H 2.207883 2.555477 2.570969 3.095228 1.097397 7 H 2.103995 3.025696 2.426274 2.443156 1.097542 8 O 2.396799 2.687161 3.354190 2.607162 1.433532 9 H 3.154741 3.309878 4.034852 3.530952 1.964654 6 7 8 9 6 H 0.000000 7 H 1.768865 0.000000 8 O 2.091471 2.074117 0.000000 9 H 2.144887 2.590910 0.969408 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 1.221674 -0.230254 0.031429 2 1 0 1.278918 -0.809386 0.955729 3 1 0 2.083868 0.441723 -0.021145 4 1 0 1.268765 -0.923699 -0.811348 5 6 0 -0.076553 0.550896 -0.017921 6 1 0 -0.207369 1.264008 0.805874 7 1 0 -0.049412 1.128616 -0.950714 8 8 0 -1.168705 -0.376450 -0.065323 9 1 0 -1.895863 -0.013513 0.463136 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8409550 9.2705794 8.1306974 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 81.5465615539 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) = -154.071710361 A.U. after 11 cycles Convg = 0.3934D-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 = 0.1622697192D-01 E2= -0.5378514039D-01 alpha-beta T2 = 0.1019279443D+00 E2= -0.3351172412D+00 beta-beta T2 = 0.1622697192D-01 E2= -0.5378514039D-01 ANorm= 0.1065073654D+01 E2 = -0.4426875220D+00 EUMP2 = -0.15451439788341D+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=5.26D-03 Max=2.96D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.19D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.70D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.40D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.66D-06 Max=3.15D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=6.31D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-07 Max=2.31D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.64D-08 Max=7.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.14D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.15D-09 Max=2.08D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.56D-10 Max=4.53D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.71D-11 Max=3.41D-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 -0.001359118 0.006746280 0.005951894 2 1 -0.001541750 -0.000273617 -0.000050366 3 1 0.000378928 0.000224297 -0.000052840 4 1 0.001458924 0.000262663 -0.000000254 5 6 0.002493166 -0.008299711 -0.009318861 6 1 -0.005956178 -0.000359958 0.001398021 7 1 0.006312241 0.001071782 0.001052221 8 8 -0.002534521 0.001717244 0.001657906 9 1 0.000748308 -0.001088980 -0.000637720 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318861 RMS 0.003566872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008436118 RMS 0.002605430 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 --- 0.00460 0.04402 0.05615 0.05644 0.06236 Eigenvalues --- 0.11402 0.12319 0.15732 0.15993 0.16969 Eigenvalues --- 0.18783 0.25098 0.33259 0.33752 0.34488 Eigenvalues --- 0.34571 0.35587 0.36268 0.44542 0.52893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07738759D-03 EMin= 4.60336076D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03132779 RMS(Int)= 0.00111645 Iteration 2 RMS(Cart)= 0.00092963 RMS(Int)= 0.00065426 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00065426 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00001680 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00001780 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 0.00057 0.00000 -0.00221 -0.00221 2.06183 R2 2.06810 -0.00028 0.00000 0.00099 0.00099 2.06909 R3 2.06435 -0.00051 0.00000 0.00175 0.00175 2.06610 R4 2.86468 -0.00037 0.00000 0.00040 0.00040 2.86508 R5 2.07378 -0.00110 0.00000 0.00008 0.00008 2.07386 R6 2.07405 0.00170 0.00000 0.00070 0.00070 2.07476 R7 2.70898 -0.00051 0.00000 0.00133 0.00133 2.71031 R8 1.83192 -0.00036 0.00000 -0.00093 -0.00093 1.83099 A1 1.90173 -0.00063 0.00000 0.00066 0.00066 1.90239 A2 1.89023 -0.00004 0.00000 -0.00062 -0.00062 1.88960 A3 1.92373 0.00265 0.00000 -0.00061 -0.00061 1.92312 A4 1.89520 0.00096 0.00000 -0.00065 -0.00065 1.89456 A5 1.93556 -0.00055 0.00000 0.00064 0.00064 1.93620 A6 1.91655 -0.00239 0.00000 0.00055 0.00055 1.91710 A7 1.99599 -0.00749 0.00000 -0.07143 -0.07150 1.92449 A8 1.85223 0.00844 0.00000 0.07574 0.07615 1.92838 A9 1.89672 -0.00195 0.00000 -0.01232 -0.01370 1.88302 A10 1.87433 -0.00077 0.00000 0.00138 0.00289 1.87722 A11 1.93304 0.00353 0.00000 0.00397 0.00184 1.93488 A12 1.90842 -0.00142 0.00000 0.00858 0.00786 1.91628 A13 1.88731 -0.00025 0.00000 0.00125 0.00125 1.88856 D1 1.04769 -0.00068 0.00000 -0.01563 -0.01461 1.03308 D2 3.11057 -0.00027 0.00000 -0.00404 -0.00464 3.10593 D3 -1.12193 0.00158 0.00000 0.04006 0.03964 -1.08229 D4 -1.05982 -0.00129 0.00000 -0.01647 -0.01545 -1.07528 D5 1.00306 -0.00087 0.00000 -0.00488 -0.00548 0.99757 D6 3.05375 0.00098 0.00000 0.03922 0.03880 3.09254 D7 3.12873 -0.00059 0.00000 -0.01643 -0.01541 3.11332 D8 -1.09158 -0.00017 0.00000 -0.00484 -0.00544 -1.09702 D9 0.95911 0.00168 0.00000 0.03926 0.03884 0.99795 D10 2.49378 -0.00475 0.00000 0.00000 0.00000 2.49378 D11 0.28731 0.00376 0.00000 0.09738 0.09759 0.38490 D12 -1.77483 0.00346 0.00000 0.08800 0.08800 -1.68683 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.115492 0.001800 NO RMS Displacement 0.031405 0.001200 NO Predicted change in Energy=-1.076334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090970 -0.070296 0.006491 2 1 0 -0.641217 0.804418 0.356560 3 1 0 -0.303531 -0.914429 0.670644 4 1 0 -0.445969 -0.319396 -0.997155 5 6 0 1.395113 0.227536 -0.032477 6 1 0 1.753179 0.506621 0.966659 7 1 0 1.956916 -0.660913 -0.349418 8 8 0 1.606204 1.294684 -0.967178 9 1 0 2.308276 1.865775 -0.621127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091075 0.000000 3 H 1.094917 1.779639 0.000000 4 H 1.093334 1.770204 1.776487 0.000000 5 C 1.516135 2.151925 2.164222 2.149261 0.000000 6 H 2.157694 2.488782 2.517353 3.061882 1.097439 7 H 2.160865 3.065272 2.492873 2.511982 1.097914 8 O 2.385708 2.653968 3.348094 2.611047 1.434235 9 H 3.146213 3.283574 4.027374 3.535850 1.965757 6 7 8 9 6 H 0.000000 7 H 1.771074 0.000000 8 O 2.093411 2.080621 0.000000 9 H 2.162521 2.565430 0.968917 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 1.216711 -0.232578 0.024927 2 1 0 1.253519 -0.841313 0.929654 3 1 0 2.083917 0.435670 0.009398 4 1 0 1.275949 -0.899450 -0.839453 5 6 0 -0.076665 0.557129 -0.022057 6 1 0 -0.156751 1.208081 0.857840 7 1 0 -0.102863 1.199028 -0.912391 8 8 0 -1.162803 -0.378514 -0.065709 9 1 0 -1.891619 -0.021207 0.463403 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4580900 9.3437225 8.1684598 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 81.5905983802 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) = -154.072857608 A.U. after 10 cycles Convg = 0.7962D-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 = 0.1622254225D-01 E2= -0.5377460334D-01 alpha-beta T2 = 0.1019047455D+00 E2= -0.3350700557D+00 beta-beta T2 = 0.1622254225D-01 E2= -0.5377460334D-01 ANorm= 0.1065058604D+01 E2 = -0.4426192624D+00 EUMP2 = -0.15451547687000D+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=5.24D-03 Max=3.07D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.69D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.38D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.69D-06 Max=3.30D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=6.12D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.26D-07 Max=2.21D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.53D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.17D-09 Max=2.13D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.43D-10 Max=4.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.95D-11 Max=2.67D-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 0.000525577 -0.001619367 -0.000850047 2 1 -0.000144073 0.000537101 0.000295418 3 1 0.000213514 0.000346682 -0.000286846 4 1 0.000359072 0.000127293 0.000526742 5 6 -0.000567340 0.001602625 -0.000636159 6 1 -0.000306854 -0.000148045 0.000183811 7 1 0.000227885 -0.000113661 0.000288292 8 8 -0.001856565 0.000164639 0.000898971 9 1 0.001548783 -0.000897267 -0.000420182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856565 RMS 0.000768442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001285063 RMS 0.000468637 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= -1.08D-03 DEPred=-1.08D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.8873D-01 5.5165D-01 Trust test= 1.00D+00 RLast= 1.84D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.04435 0.05553 0.05686 0.06222 Eigenvalues --- 0.11321 0.12279 0.15660 0.15984 0.17055 Eigenvalues --- 0.18712 0.25341 0.33244 0.33741 0.34534 Eigenvalues --- 0.34579 0.35526 0.36246 0.44474 0.52935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68486892D-05 EMin= 4.60809801D-03 Quartic linear search produced a step of 0.03746. Iteration 1 RMS(Cart)= 0.00321902 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00002436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002436 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06183 0.00060 -0.00008 0.00161 0.00152 2.06336 R2 2.06909 -0.00048 0.00004 -0.00120 -0.00117 2.06793 R3 2.06610 -0.00063 0.00007 -0.00171 -0.00164 2.06446 R4 2.86508 -0.00082 0.00001 -0.00268 -0.00267 2.86241 R5 2.07386 0.00003 0.00000 0.00045 0.00045 2.07431 R6 2.07476 0.00013 0.00003 0.00038 0.00041 2.07517 R7 2.71031 -0.00090 0.00005 -0.00233 -0.00228 2.70804 R8 1.83099 0.00044 -0.00003 0.00088 0.00084 1.83183 A1 1.90239 0.00014 0.00002 0.00066 0.00068 1.90307 A2 1.88960 0.00021 -0.00002 0.00148 0.00145 1.89106 A3 1.92312 -0.00018 -0.00002 -0.00147 -0.00150 1.92162 A4 1.89456 0.00013 -0.00002 0.00058 0.00055 1.89511 A5 1.93620 -0.00011 0.00002 -0.00122 -0.00120 1.93500 A6 1.91710 -0.00016 0.00002 0.00009 0.00011 1.91721 A7 1.92449 0.00006 -0.00268 -0.00270 -0.00538 1.91910 A8 1.92838 -0.00054 0.00285 -0.00090 0.00195 1.93034 A9 1.88302 0.00053 -0.00051 0.00358 0.00301 1.88603 A10 1.87722 0.00000 0.00011 -0.00209 -0.00192 1.87530 A11 1.93488 0.00002 0.00007 0.00033 0.00032 1.93520 A12 1.91628 -0.00008 0.00029 0.00177 0.00202 1.91831 A13 1.88856 -0.00059 0.00005 -0.00284 -0.00279 1.88576 D1 1.03308 0.00019 -0.00055 -0.00298 -0.00349 1.02959 D2 3.10593 -0.00011 -0.00017 -0.00783 -0.00802 3.09790 D3 -1.08229 -0.00020 0.00149 -0.00400 -0.00252 -1.08481 D4 -1.07528 0.00022 -0.00058 -0.00202 -0.00257 -1.07784 D5 0.99757 -0.00009 -0.00021 -0.00687 -0.00710 0.99047 D6 3.09254 -0.00017 0.00145 -0.00304 -0.00160 3.09094 D7 3.11332 0.00023 -0.00058 -0.00202 -0.00256 3.11076 D8 -1.09702 -0.00007 -0.00020 -0.00687 -0.00709 -1.10411 D9 0.99795 -0.00016 0.00146 -0.00303 -0.00159 0.99636 D10 2.49378 0.00129 0.00000 0.00000 0.00000 2.49378 D11 0.38490 0.00087 0.00366 0.00085 0.00451 0.38941 D12 -1.68683 0.00090 0.00330 0.00211 0.00541 -1.68142 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.010759 0.001800 NO RMS Displacement 0.003221 0.001200 NO Predicted change in Energy=-9.952946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090699 -0.070447 0.006062 2 1 0 -0.639869 0.804511 0.359709 3 1 0 -0.300010 -0.915334 0.669271 4 1 0 -0.447182 -0.318184 -0.996449 5 6 0 1.393703 0.228274 -0.035166 6 1 0 1.747485 0.508088 0.965552 7 1 0 1.958143 -0.660455 -0.347352 8 8 0 1.606584 1.294435 -0.968740 9 1 0 2.309845 1.863111 -0.619888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091882 0.000000 3 H 1.094299 1.780225 0.000000 4 H 1.092466 1.771084 1.775633 0.000000 5 C 1.514723 2.150207 2.161651 2.147450 0.000000 6 H 2.152730 2.480801 2.511205 3.057571 1.097677 7 H 2.161195 3.065244 2.489526 2.514770 1.098131 8 O 2.386193 2.655439 3.346829 2.611372 1.433031 9 H 3.145326 3.283452 4.024057 3.535682 1.963137 6 7 8 9 6 H 0.000000 7 H 1.770193 0.000000 8 O 2.092769 2.081180 0.000000 9 H 2.160083 2.562490 0.969364 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 1.216652 -0.232425 0.024443 2 1 0 1.254001 -0.838835 0.931679 3 1 0 2.081807 0.437419 0.006956 4 1 0 1.275846 -0.900114 -0.838209 5 6 0 -0.076441 0.555035 -0.022489 6 1 0 -0.152415 1.203520 0.859889 7 1 0 -0.103026 1.201714 -0.909614 8 8 0 -1.163396 -0.377825 -0.065825 9 1 0 -1.890309 -0.016762 0.464172 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5580917 9.3426975 8.1735349 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 81.6250322304 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) = -154.072867806 A.U. after 9 cycles Convg = 0.4069D-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 = 0.1622107116D-01 E2= -0.5378183524D-01 alpha-beta T2 = 0.1018729800D+00 E2= -0.3350559439D+00 beta-beta T2 = 0.1622107116D-01 E2= -0.5378183524D-01 ANorm= 0.1065042310D+01 E2 = -0.4426196144D+00 EUMP2 = -0.15451548742053D+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=5.24D-03 Max=3.07D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.13D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.68D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.37D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.67D-06 Max=3.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=6.12D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-07 Max=2.22D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.53D-08 Max=7.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.16D-09 Max=2.13D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.43D-10 Max=4.30D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.93D-11 Max=2.64D-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 0.000032131 -0.000912397 -0.000828635 2 1 -0.000044900 0.000010835 0.000026181 3 1 0.000024862 0.000084716 -0.000038464 4 1 -0.000030248 0.000015432 0.000023637 5 6 0.000166900 0.001145055 0.000689212 6 1 0.000021596 -0.000056257 0.000031668 7 1 0.000047883 -0.000039350 0.000040934 8 8 -0.001436665 0.000731922 0.000878635 9 1 0.001218442 -0.000979955 -0.000823168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436665 RMS 0.000604071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001572584 RMS 0.000387196 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= -1.06D-05 DEPred=-9.95D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 9.8873D-01 5.4944D-02 Trust test= 1.06D+00 RLast= 1.83D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00455 0.04459 0.05381 0.05732 0.06104 Eigenvalues --- 0.11283 0.12222 0.15862 0.16079 0.17048 Eigenvalues --- 0.18673 0.25098 0.33424 0.34004 0.34542 Eigenvalues --- 0.35120 0.35678 0.36534 0.42701 0.52812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.99437815D-07. DIIS coeffs: 1.07161 -0.07161 Iteration 1 RMS(Cart)= 0.00063982 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06336 0.00004 0.00011 0.00003 0.00014 2.06349 R2 2.06793 -0.00009 -0.00008 -0.00016 -0.00025 2.06768 R3 2.06446 -0.00002 -0.00012 0.00006 -0.00005 2.06441 R4 2.86241 0.00015 -0.00019 0.00059 0.00040 2.86281 R5 2.07431 0.00002 0.00003 0.00009 0.00012 2.07443 R6 2.07517 0.00004 0.00003 0.00015 0.00017 2.07534 R7 2.70804 -0.00025 -0.00016 -0.00064 -0.00080 2.70723 R8 1.83183 0.00001 0.00006 -0.00006 0.00001 1.83184 A1 1.90307 -0.00002 0.00005 -0.00035 -0.00030 1.90277 A2 1.89106 -0.00003 0.00010 -0.00022 -0.00011 1.89094 A3 1.92162 0.00004 -0.00011 0.00037 0.00026 1.92188 A4 1.89511 0.00000 0.00004 -0.00001 0.00003 1.89513 A5 1.93500 -0.00003 -0.00009 -0.00032 -0.00040 1.93460 A6 1.91721 0.00005 0.00001 0.00052 0.00052 1.91773 A7 1.91910 0.00065 -0.00039 -0.00004 -0.00042 1.91868 A8 1.93034 -0.00069 0.00014 -0.00023 -0.00009 1.93025 A9 1.88603 0.00008 0.00022 0.00042 0.00063 1.88666 A10 1.87530 -0.00003 -0.00014 -0.00067 -0.00081 1.87449 A11 1.93520 -0.00002 0.00002 0.00038 0.00041 1.93560 A12 1.91831 0.00000 0.00014 0.00014 0.00028 1.91859 A13 1.88576 -0.00003 -0.00020 0.00013 -0.00007 1.88570 D1 1.02959 0.00015 -0.00025 -0.00024 -0.00049 1.02909 D2 3.09790 0.00009 -0.00057 -0.00124 -0.00181 3.09609 D3 -1.08481 -0.00028 -0.00018 -0.00095 -0.00113 -1.08594 D4 -1.07784 0.00017 -0.00018 0.00015 -0.00003 -1.07787 D5 0.99047 0.00011 -0.00051 -0.00084 -0.00135 0.98913 D6 3.09094 -0.00025 -0.00011 -0.00055 -0.00066 3.09028 D7 3.11076 0.00016 -0.00018 0.00004 -0.00015 3.11061 D8 -1.10411 0.00010 -0.00051 -0.00095 -0.00146 -1.10558 D9 0.99636 -0.00026 -0.00011 -0.00067 -0.00078 0.99558 D10 2.49378 0.00157 0.00000 0.00000 0.00000 2.49378 D11 0.38941 0.00073 0.00032 -0.00045 -0.00012 0.38928 D12 -1.68142 0.00078 0.00039 0.00006 0.00045 -1.68097 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-3.103496D-07 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) 1.0943 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5147 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(5,8) 1.433 -DE/DX = -0.0003 ! ! R8 R(8,9) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.038 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3496 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1008 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5817 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8673 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8478 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 109.9565 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.6001 -DE/DX = -0.0007 ! ! A9 A(1,5,8) 108.0614 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.4467 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8787 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.9109 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0463 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 58.9909 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 177.4966 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -62.1552 -DE/DX = -0.0003 ! ! D4 D(3,1,5,6) -61.7558 -DE/DX = 0.0002 ! ! D5 D(3,1,5,7) 56.7499 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 177.0981 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 178.2333 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) -63.261 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 57.0872 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 142.8831 -DE/DX = 0.0016 ! ! D11 D(6,5,8,9) 22.3115 -DE/DX = 0.0007 ! ! D12 D(7,5,8,9) -96.3381 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02443329 RMS(Int)= 0.02122496 Iteration 2 RMS(Cart)= 0.00088060 RMS(Int)= 0.02121072 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.02121072 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.02121072 Iteration 1 RMS(Cart)= 0.01181653 RMS(Int)= 0.01034297 Iteration 2 RMS(Cart)= 0.00574503 RMS(Int)= 0.01156349 Iteration 3 RMS(Cart)= 0.00279843 RMS(Int)= 0.01288989 Iteration 4 RMS(Cart)= 0.00136451 RMS(Int)= 0.01365983 Iteration 5 RMS(Cart)= 0.00066568 RMS(Int)= 0.01405937 Iteration 6 RMS(Cart)= 0.00032484 RMS(Int)= 0.01425948 Iteration 7 RMS(Cart)= 0.00015854 RMS(Int)= 0.01435831 Iteration 8 RMS(Cart)= 0.00007738 RMS(Int)= 0.01440682 Iteration 9 RMS(Cart)= 0.00003777 RMS(Int)= 0.01443056 Iteration 10 RMS(Cart)= 0.00001843 RMS(Int)= 0.01444216 Iteration 11 RMS(Cart)= 0.00000900 RMS(Int)= 0.01444783 Iteration 12 RMS(Cart)= 0.00000439 RMS(Int)= 0.01445059 Iteration 13 RMS(Cart)= 0.00000214 RMS(Int)= 0.01445194 Iteration 14 RMS(Cart)= 0.00000105 RMS(Int)= 0.01445260 Iteration 15 RMS(Cart)= 0.00000051 RMS(Int)= 0.01445292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095094 -0.077976 0.004943 2 1 0 -0.674370 0.774946 0.364719 3 1 0 -0.292104 -0.940119 0.649277 4 1 0 -0.427836 -0.317017 -1.007790 5 6 0 1.381307 0.261727 -0.004667 6 1 0 1.788789 0.529459 0.978991 7 1 0 1.902316 -0.644446 -0.341905 8 8 0 1.585906 1.323577 -0.944340 9 1 0 2.369087 1.823848 -0.666229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092005 0.000000 3 H 1.094198 1.780042 0.000000 4 H 1.092467 1.771142 1.775542 0.000000 5 C 1.515009 2.150732 2.161569 2.148068 0.000000 6 H 2.206074 2.550441 2.568752 3.094713 1.097864 7 H 2.104956 3.025442 2.425972 2.445448 1.098331 8 O 2.385634 2.668984 3.345274 2.598217 1.432610 9 H 3.184273 3.380189 4.056107 3.538749 1.963057 6 7 8 9 6 H 0.000000 7 H 1.770793 0.000000 8 O 2.090691 2.082345 0.000000 9 H 2.172311 2.532892 0.970046 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 1.219749 -0.227811 0.027183 2 1 0 1.279441 -0.807583 0.950642 3 1 0 2.080624 0.445371 -0.027500 4 1 0 1.264893 -0.919920 -0.816874 5 6 0 -0.078263 0.552328 -0.015241 6 1 0 -0.205362 1.261523 0.813127 7 1 0 -0.056279 1.133822 -0.946752 8 8 0 -1.159348 -0.387085 -0.048841 9 1 0 -1.937447 0.036363 0.346435 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8228478 9.3346219 8.1478798 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 81.6147239314 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) = -154.072286406 A.U. after 11 cycles Convg = 0.3373D-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 = 0.1622769461D-01 E2= -0.5379388706D-01 alpha-beta T2 = 0.1019249560D+00 E2= -0.3351280921D+00 beta-beta T2 = 0.1622769461D-01 E2= -0.5379388706D-01 ANorm= 0.1065072930D+01 E2 = -0.4427158662D+00 EUMP2 = -0.15451500227191D+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=5.24D-03 Max=3.05D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-06 Max=3.50D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.09D-06 Max=6.59D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.31D-07 Max=2.30D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.64D-08 Max=7.06D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.21D-09 Max=1.97D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.51D-10 Max=4.61D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.34D-11 Max=2.94D-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 -0.001425866 0.006195456 0.005877480 2 1 -0.001592134 -0.000284896 -0.000023393 3 1 0.000303632 0.000286282 0.000016944 4 1 0.001513047 0.000312259 0.000028191 5 6 0.002438881 -0.007613421 -0.009317722 6 1 -0.005908576 -0.000480191 0.001404517 7 1 0.006254887 0.001307940 0.000886682 8 8 -0.002413776 0.001587850 0.001994840 9 1 0.000829904 -0.001311279 -0.000867539 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317722 RMS 0.003469952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008251895 RMS 0.002558409 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 --- 0.00455 0.04409 0.05374 0.05699 0.06093 Eigenvalues --- 0.11350 0.12205 0.15868 0.16070 0.17065 Eigenvalues --- 0.18689 0.24997 0.33432 0.33989 0.34528 Eigenvalues --- 0.35108 0.35676 0.36544 0.42711 0.52808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04329153D-03 EMin= 4.55346786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03125043 RMS(Int)= 0.00111841 Iteration 2 RMS(Cart)= 0.00094474 RMS(Int)= 0.00061693 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00061693 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00002060 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00002182 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002245 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00061 0.00000 -0.00027 -0.00027 2.06332 R2 2.06773 -0.00027 0.00000 -0.00105 -0.00105 2.06669 R3 2.06446 -0.00056 0.00000 0.00017 0.00017 2.06463 R4 2.86295 -0.00025 0.00000 0.00070 0.00070 2.86366 R5 2.07466 -0.00105 0.00000 0.00104 0.00104 2.07570 R6 2.07554 0.00162 0.00000 0.00175 0.00175 2.07730 R7 2.70724 -0.00076 0.00000 -0.00484 -0.00484 2.70240 R8 1.83312 -0.00025 0.00000 -0.00007 -0.00007 1.83305 A1 1.90275 -0.00072 0.00000 -0.00113 -0.00113 1.90162 A2 1.89099 -0.00004 0.00000 -0.00019 -0.00019 1.89080 A3 1.92187 0.00269 0.00000 0.00044 0.00044 1.92231 A4 1.89509 0.00099 0.00000 0.00039 0.00040 1.89549 A5 1.93464 -0.00045 0.00000 -0.00180 -0.00180 1.93284 A6 1.91771 -0.00248 0.00000 0.00229 0.00229 1.92000 A7 1.99402 -0.00745 0.00000 -0.07479 -0.07465 1.91937 A8 1.85379 0.00825 0.00000 0.07357 0.07382 1.92761 A9 1.88550 -0.00155 0.00000 -0.00574 -0.00708 1.87842 A10 1.87574 -0.00067 0.00000 -0.00243 -0.00091 1.87483 A11 1.93256 0.00333 0.00000 0.00533 0.00357 1.93613 A12 1.92025 -0.00166 0.00000 0.00878 0.00777 1.92802 A13 1.88547 -0.00040 0.00000 -0.00127 -0.00127 1.88420 D1 1.04458 -0.00059 0.00000 -0.01853 -0.01759 1.02698 D2 3.10911 -0.00018 0.00000 -0.01522 -0.01590 3.09321 D3 -1.11440 0.00143 0.00000 0.03064 0.03039 -1.08401 D4 -1.06238 -0.00117 0.00000 -0.01623 -0.01529 -1.07768 D5 1.00215 -0.00076 0.00000 -0.01292 -0.01360 0.98855 D6 3.06183 0.00085 0.00000 0.03294 0.03269 3.09452 D7 3.12614 -0.00051 0.00000 -0.01706 -0.01613 3.11001 D8 -1.09252 -0.00010 0.00000 -0.01375 -0.01444 -1.10695 D9 0.96716 0.00151 0.00000 0.03211 0.03186 0.99902 D10 2.66831 -0.00443 0.00000 0.00000 0.00000 2.66831 D11 0.47266 0.00384 0.00000 0.09497 0.09521 0.56787 D12 -1.59830 0.00364 0.00000 0.08912 0.08914 -1.50916 Item Value Threshold Converged? Maximum Force 0.006313 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.113987 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-1.050274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094494 -0.074965 0.005611 2 1 0 -0.657598 0.786133 0.371110 3 1 0 -0.292140 -0.931070 0.656823 4 1 0 -0.446593 -0.313880 -1.000681 5 6 0 1.386378 0.245074 -0.025586 6 1 0 1.732821 0.516542 0.980793 7 1 0 1.962635 -0.634535 -0.345872 8 8 0 1.576265 1.327562 -0.940577 9 1 0 2.370727 1.813139 -0.668621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091863 0.000000 3 H 1.093643 1.778757 0.000000 4 H 1.092556 1.770978 1.775416 0.000000 5 C 1.515381 2.151267 2.160189 2.150122 0.000000 6 H 2.154052 2.481632 2.510180 3.060341 1.098416 7 H 2.160657 3.065613 2.485425 2.517136 1.099257 8 O 2.377770 2.646472 3.338269 2.605743 1.430050 9 H 3.177553 3.362519 4.047017 3.545669 1.959915 6 7 8 9 6 H 0.000000 7 H 1.771393 0.000000 8 O 2.091392 2.086331 0.000000 9 H 2.192864 2.502362 0.970008 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 1.216613 -0.228704 0.020242 2 1 0 1.264004 -0.831374 0.929477 3 1 0 2.077316 0.445567 -0.004289 4 1 0 1.274744 -0.899536 -0.840156 5 6 0 -0.080070 0.554497 -0.019615 6 1 0 -0.152700 1.205033 0.862454 7 1 0 -0.111257 1.200539 -0.908448 8 8 0 -1.154777 -0.388474 -0.048864 9 1 0 -1.933143 0.032802 0.348110 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6355313 9.3873150 8.1800186 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 81.6831532263 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) = -154.073455392 A.U. after 10 cycles Convg = 0.7556D-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 = 0.1621711916D-01 E2= -0.5378287971D-01 alpha-beta T2 = 0.1018488045D+00 E2= -0.3350274903D+00 beta-beta T2 = 0.1621711916D-01 E2= -0.5378287971D-01 ANorm= 0.1065027250D+01 E2 = -0.4425932497D+00 EUMP2 = -0.15451604864191D+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=5.22D-03 Max=3.12D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.22D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=2.62D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.45D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.69D-06 Max=3.60D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=5.96D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.26D-07 Max=2.11D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.39D-08 Max=6.87D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.16D-09 Max=2.11D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.36D-10 Max=4.26D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.69D-11 Max=2.66D-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 0.000440027 -0.000501397 -0.000706202 2 1 0.000120964 0.000119970 -0.000024066 3 1 -0.000031755 -0.000193830 0.000123971 4 1 0.000281758 0.000007732 0.000029326 5 6 -0.000529894 -0.000134245 0.001027926 6 1 -0.000220951 0.000009853 -0.000017263 7 1 0.000017790 0.000236428 -0.000023450 8 8 -0.001199370 0.001519834 0.000624688 9 1 0.001121431 -0.001064347 -0.001034930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519834 RMS 0.000613706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001500825 RMS 0.000415708 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= -1.05D-03 DEPred=-1.05D-03 R= 9.96D-01 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 9.8873D-01 5.4214D-01 Trust test= 9.96D-01 RLast= 1.81D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.04528 0.05378 0.05708 0.06095 Eigenvalues --- 0.11263 0.12178 0.15800 0.16060 0.16977 Eigenvalues --- 0.18671 0.25146 0.33424 0.33984 0.34535 Eigenvalues --- 0.35211 0.35646 0.36519 0.42785 0.52816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55370071D-06 EMin= 4.54980666D-03 Quartic linear search produced a step of 0.02377. Iteration 1 RMS(Cart)= 0.00252079 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 0.00002 -0.00001 0.00002 0.00001 2.06333 R2 2.06669 0.00023 -0.00002 0.00054 0.00051 2.06720 R3 2.06463 -0.00012 0.00000 -0.00026 -0.00026 2.06437 R4 2.86366 -0.00068 0.00002 -0.00192 -0.00190 2.86176 R5 2.07570 -0.00008 0.00002 -0.00023 -0.00021 2.07550 R6 2.07730 -0.00017 0.00004 -0.00070 -0.00066 2.07663 R7 2.70240 0.00060 -0.00011 0.00188 0.00177 2.70417 R8 1.83305 0.00010 0.00000 0.00028 0.00028 1.83332 A1 1.90162 0.00010 -0.00003 0.00120 0.00118 1.90280 A2 1.89080 0.00022 0.00000 0.00089 0.00089 1.89169 A3 1.92231 -0.00017 0.00001 -0.00178 -0.00177 1.92054 A4 1.89549 0.00011 0.00001 0.00066 0.00067 1.89616 A5 1.93284 0.00010 -0.00004 0.00105 0.00100 1.93385 A6 1.92000 -0.00035 0.00005 -0.00196 -0.00191 1.91810 A7 1.91937 0.00046 -0.00177 0.00012 -0.00165 1.91772 A8 1.92761 -0.00052 0.00175 0.00059 0.00235 1.92996 A9 1.87842 0.00007 -0.00017 -0.00024 -0.00044 1.87798 A10 1.87483 0.00006 -0.00002 0.00123 0.00124 1.87607 A11 1.93613 0.00002 0.00008 -0.00062 -0.00058 1.93555 A12 1.92802 -0.00009 0.00018 -0.00108 -0.00092 1.92710 A13 1.88420 -0.00005 -0.00003 -0.00051 -0.00054 1.88365 D1 1.02698 0.00016 -0.00042 0.00426 0.00386 1.03085 D2 3.09321 0.00020 -0.00038 0.00621 0.00581 3.09902 D3 -1.08401 -0.00017 0.00072 0.00509 0.00581 -1.07820 D4 -1.07768 0.00008 -0.00036 0.00324 0.00290 -1.07477 D5 0.98855 0.00012 -0.00032 0.00519 0.00485 0.99340 D6 3.09452 -0.00025 0.00078 0.00408 0.00485 3.09937 D7 3.11001 0.00011 -0.00038 0.00303 0.00267 3.11268 D8 -1.10695 0.00014 -0.00034 0.00498 0.00462 -1.10233 D9 0.99902 -0.00023 0.00076 0.00386 0.00461 1.00363 D10 2.66831 0.00150 0.00000 0.00000 0.00000 2.66831 D11 0.56787 0.00089 0.00226 0.00037 0.00264 0.57051 D12 -1.50916 0.00085 0.00212 -0.00007 0.00205 -1.50711 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.005163 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-3.345447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094187 -0.075266 0.006106 2 1 0 -0.655276 0.788372 0.368715 3 1 0 -0.293279 -0.929721 0.659495 4 1 0 -0.444616 -0.316052 -1.000175 5 6 0 1.385852 0.243769 -0.026088 6 1 0 1.731478 0.514530 0.980641 7 1 0 1.963232 -0.633847 -0.348604 8 8 0 1.574818 1.328834 -0.939680 9 1 0 2.369979 1.813381 -0.667410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 H 1.093914 1.779729 0.000000 4 H 1.092419 1.771437 1.775950 0.000000 5 C 1.514376 2.149108 2.160228 2.147757 0.000000 6 H 2.151890 2.479120 2.507715 3.057595 1.098305 7 H 2.161205 3.064937 2.489106 2.514612 1.098907 8 O 2.377306 2.641461 3.338894 2.605268 1.430986 9 H 3.176905 3.358030 4.047002 3.545019 1.960479 6 7 8 9 6 H 0.000000 7 H 1.771828 0.000000 8 O 2.091714 2.086229 0.000000 9 H 2.193347 2.501201 0.970154 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 1.216111 -0.229134 0.020133 2 1 0 1.258564 -0.835552 0.927123 3 1 0 2.078342 0.443784 0.000464 4 1 0 1.273824 -0.895974 -0.843217 5 6 0 -0.078935 0.554829 -0.019767 6 1 0 -0.150201 1.203418 0.863708 7 1 0 -0.111833 1.201422 -0.907704 8 8 0 -1.154866 -0.388171 -0.048849 9 1 0 -1.932823 0.034099 0.348226 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6305487 9.3917419 8.1835440 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 81.6893544268 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) = -154.073423150 A.U. after 8 cycles Convg = 0.7471D-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 = 0.1621982268D-01 E2= -0.5378890646D-01 alpha-beta T2 = 0.1018584565D+00 E2= -0.3350511538D+00 beta-beta T2 = 0.1621982268D-01 E2= -0.5378890646D-01 ANorm= 0.1065034320D+01 E2 = -0.4426289668D+00 EUMP2 = -0.15451605211651D+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=5.22D-03 Max=3.13D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.22D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.20D-04 Max=2.62D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.46D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-06 Max=3.63D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=5.92D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.26D-07 Max=2.10D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.39D-08 Max=6.86D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.17D-09 Max=2.12D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-10 Max=4.24D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.69D-11 Max=2.67D-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 0.000184149 -0.000706684 -0.000907579 2 1 -0.000001891 -0.000009951 -0.000011587 3 1 0.000000145 -0.000017094 -0.000003255 4 1 -0.000020445 -0.000025643 0.000017277 5 6 -0.000041068 0.000673099 0.001025902 6 1 0.000026976 -0.000013275 -0.000006157 7 1 0.000010249 0.000021940 0.000021021 8 8 -0.001174909 0.001201499 0.000939363 9 1 0.001016794 -0.001123892 -0.001074984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201499 RMS 0.000609406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001662527 RMS 0.000404886 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= -3.47D-06 DEPred=-3.35D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 9.8873D-01 4.5330D-02 Trust test= 1.04D+00 RLast= 1.51D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00436 0.04535 0.05497 0.05671 0.06101 Eigenvalues --- 0.11309 0.11948 0.15906 0.16375 0.17141 Eigenvalues --- 0.18757 0.25319 0.33395 0.33981 0.34555 Eigenvalues --- 0.34945 0.35720 0.36394 0.41414 0.52895 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=-2.20955999D-07. DIIS coeffs: 1.04030 -0.04030 Iteration 1 RMS(Cart)= 0.00049156 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06333 -0.00001 0.00000 -0.00003 -0.00003 2.06331 R2 2.06720 0.00001 0.00002 0.00001 0.00003 2.06723 R3 2.06437 0.00000 -0.00001 -0.00001 -0.00002 2.06435 R4 2.86176 -0.00002 -0.00008 -0.00002 -0.00010 2.86166 R5 2.07550 0.00000 -0.00001 0.00000 -0.00001 2.07548 R6 2.07663 -0.00002 -0.00003 -0.00006 -0.00008 2.07655 R7 2.70417 0.00012 0.00007 0.00032 0.00039 2.70457 R8 1.83332 -0.00003 0.00001 -0.00006 -0.00005 1.83328 A1 1.90280 0.00000 0.00005 0.00001 0.00006 1.90286 A2 1.89169 -0.00001 0.00004 -0.00002 0.00001 1.89170 A3 1.92054 0.00001 -0.00007 0.00007 0.00000 1.92054 A4 1.89616 -0.00002 0.00003 -0.00026 -0.00023 1.89592 A5 1.93385 -0.00001 0.00004 -0.00012 -0.00008 1.93377 A6 1.91810 0.00004 -0.00008 0.00031 0.00024 1.91833 A7 1.91772 0.00074 -0.00007 0.00019 0.00013 1.91785 A8 1.92996 -0.00071 0.00009 0.00012 0.00022 1.93018 A9 1.87798 0.00001 -0.00002 0.00003 0.00001 1.87799 A10 1.87607 -0.00002 0.00005 -0.00026 -0.00021 1.87586 A11 1.93555 -0.00004 -0.00002 -0.00009 -0.00012 1.93543 A12 1.92710 0.00002 -0.00004 0.00002 -0.00002 1.92708 A13 1.88365 -0.00004 -0.00002 -0.00030 -0.00032 1.88333 D1 1.03085 0.00014 0.00016 0.00078 0.00093 1.03178 D2 3.09902 0.00013 0.00023 0.00065 0.00088 3.09990 D3 -1.07820 -0.00026 0.00023 0.00076 0.00099 -1.07720 D4 -1.07477 0.00013 0.00012 0.00079 0.00091 -1.07386 D5 0.99340 0.00013 0.00020 0.00067 0.00086 0.99426 D6 3.09937 -0.00027 0.00020 0.00078 0.00097 3.10034 D7 3.11268 0.00015 0.00011 0.00099 0.00110 3.11377 D8 -1.10233 0.00014 0.00019 0.00086 0.00105 -1.10129 D9 1.00363 -0.00025 0.00019 0.00097 0.00116 1.00479 D10 2.66831 0.00166 0.00000 0.00000 0.00000 2.66831 D11 0.57051 0.00077 0.00011 -0.00020 -0.00009 0.57042 D12 -1.50711 0.00081 0.00008 0.00018 0.00026 -1.50685 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-7.555063D-08 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) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5144 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,8) 1.431 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9702 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3857 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0386 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6417 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8012 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8989 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8772 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.5786 -DE/DX = -0.0007 ! ! A9 A(1,5,8) 107.6003 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.491 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8986 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.4148 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9253 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.0633 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 177.5609 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -61.7761 -DE/DX = -0.0003 ! ! D4 D(3,1,5,6) -61.58 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 56.9176 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 177.5806 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) 178.3433 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -63.1591 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 57.504 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 152.8831 -DE/DX = 0.0017 ! ! D11 D(6,5,8,9) 32.6878 -DE/DX = 0.0008 ! ! D12 D(7,5,8,9) -86.3508 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02433719 RMS(Int)= 0.02121312 Iteration 2 RMS(Cart)= 0.00090563 RMS(Int)= 0.02119870 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.02119870 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.02119870 Iteration 1 RMS(Cart)= 0.01177880 RMS(Int)= 0.01032472 Iteration 2 RMS(Cart)= 0.00572579 RMS(Int)= 0.01154291 Iteration 3 RMS(Cart)= 0.00278706 RMS(Int)= 0.01286504 Iteration 4 RMS(Cart)= 0.00135760 RMS(Int)= 0.01363141 Iteration 5 RMS(Cart)= 0.00066155 RMS(Int)= 0.01402854 Iteration 6 RMS(Cart)= 0.00032243 RMS(Int)= 0.01422718 Iteration 7 RMS(Cart)= 0.00015716 RMS(Int)= 0.01432516 Iteration 8 RMS(Cart)= 0.00007661 RMS(Int)= 0.01437318 Iteration 9 RMS(Cart)= 0.00003734 RMS(Int)= 0.01439665 Iteration 10 RMS(Cart)= 0.00001820 RMS(Int)= 0.01440811 Iteration 11 RMS(Cart)= 0.00000887 RMS(Int)= 0.01441369 Iteration 12 RMS(Cart)= 0.00000433 RMS(Int)= 0.01441642 Iteration 13 RMS(Cart)= 0.00000211 RMS(Int)= 0.01441775 Iteration 14 RMS(Cart)= 0.00000103 RMS(Int)= 0.01441840 Iteration 15 RMS(Cart)= 0.00000050 RMS(Int)= 0.01441871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096871 -0.081314 0.004415 2 1 0 -0.686905 0.760702 0.372009 3 1 0 -0.286267 -0.952953 0.637760 4 1 0 -0.421848 -0.311885 -1.012768 5 6 0 1.374807 0.275845 0.007186 6 1 0 1.774343 0.533633 0.997361 7 1 0 1.908177 -0.619077 -0.342633 8 8 0 1.556915 1.359070 -0.910302 9 1 0 2.415650 1.769979 -0.720029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091905 0.000000 3 H 1.093962 1.779818 0.000000 4 H 1.092444 1.771527 1.775835 0.000000 5 C 1.514400 2.149148 2.160263 2.147953 0.000000 6 H 2.205798 2.549582 2.566197 3.094959 1.098422 7 H 2.104721 3.024724 2.426567 2.443862 1.098974 8 O 2.376220 2.652752 3.337555 2.591929 1.431196 9 H 3.203883 3.440499 4.069190 3.531465 1.960773 6 7 8 9 6 H 0.000000 7 H 1.772636 0.000000 8 O 2.089927 2.087750 0.000000 9 H 2.211165 2.471345 0.970811 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 1.217952 -0.225914 0.020770 2 1 0 1.281255 -0.811599 0.940130 3 1 0 2.077531 0.448676 -0.032189 4 1 0 1.259905 -0.911869 -0.828428 5 6 0 -0.080063 0.553603 -0.009541 6 1 0 -0.202043 1.258822 0.823716 7 1 0 -0.064543 1.138975 -0.939510 8 8 0 -1.151681 -0.394802 -0.031567 9 1 0 -1.965986 0.069276 0.221441 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8013203 9.3913315 8.1660636 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 81.6821438226 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) = -154.072811569 A.U. after 11 cycles Convg = 0.2857D-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 = 0.1622795863D-01 E2= -0.5380318386D-01 alpha-beta T2 = 0.1019192924D+00 E2= -0.3351377368D+00 beta-beta T2 = 0.1622795863D-01 E2= -0.5380318386D-01 ANorm= 0.1065070519D+01 E2 = -0.4427441046D+00 EUMP2 = -0.15451555567335D+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=5.22D-03 Max=3.11D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.21D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.20D-04 Max=2.32D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.54D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-06 Max=3.77D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=5.79D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.22D-07 Max=2.06D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.27D-08 Max=6.76D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.15D-09 Max=2.10D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.39D-10 Max=4.46D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.86D-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 -0.001513918 0.005879905 0.006089839 2 1 -0.001636207 -0.000309921 -0.000016532 3 1 0.000200333 0.000288383 0.000092155 4 1 0.001545680 0.000337894 0.000076931 5 6 0.002215523 -0.007381126 -0.009403757 6 1 -0.005840507 -0.000624128 0.001347109 7 1 0.006188627 0.001566091 0.000768893 8 8 -0.001629226 0.001458569 0.001926797 9 1 0.000469696 -0.001215666 -0.000881435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403757 RMS 0.003420064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008241250 RMS 0.002553935 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 --- 0.00436 0.04529 0.05498 0.05644 0.06101 Eigenvalues --- 0.11365 0.11963 0.15914 0.16361 0.17193 Eigenvalues --- 0.18775 0.25210 0.33405 0.33967 0.34544 Eigenvalues --- 0.34930 0.35721 0.36405 0.41418 0.52891 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94045790D-03 EMin= 4.36316582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03037352 RMS(Int)= 0.00101556 Iteration 2 RMS(Cart)= 0.00085724 RMS(Int)= 0.00056153 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00056153 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001291 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00064 0.00000 -0.00031 -0.00031 2.06309 R2 2.06729 -0.00021 0.00000 -0.00040 -0.00040 2.06689 R3 2.06442 -0.00060 0.00000 -0.00032 -0.00032 2.06410 R4 2.86180 -0.00011 0.00000 -0.00100 -0.00100 2.86080 R5 2.07572 -0.00106 0.00000 0.00068 0.00068 2.07640 R6 2.07676 0.00148 0.00000 0.00053 0.00053 2.07729 R7 2.70457 -0.00063 0.00000 -0.00031 -0.00031 2.70426 R8 1.83457 -0.00027 0.00000 -0.00032 -0.00032 1.83425 A1 1.90283 -0.00081 0.00000 -0.00068 -0.00068 1.90215 A2 1.89175 -0.00004 0.00000 0.00031 0.00031 1.89206 A3 1.92052 0.00273 0.00000 0.00072 0.00072 1.92124 A4 1.89588 0.00098 0.00000 -0.00105 -0.00105 1.89483 A5 1.93381 -0.00033 0.00000 -0.00152 -0.00152 1.93229 A6 1.91831 -0.00253 0.00000 0.00222 0.00222 1.92054 A7 1.99377 -0.00762 0.00000 -0.07086 -0.07071 1.92306 A8 1.85356 0.00824 0.00000 0.07261 0.07287 1.92642 A9 1.87652 -0.00099 0.00000 -0.00412 -0.00533 1.87119 A10 1.87709 -0.00060 0.00000 -0.00226 -0.00083 1.87625 A11 1.93262 0.00310 0.00000 0.00330 0.00177 1.93438 A12 1.92892 -0.00194 0.00000 0.00523 0.00423 1.93316 A13 1.88311 -0.00041 0.00000 -0.00397 -0.00397 1.87914 D1 1.04691 -0.00053 0.00000 -0.01004 -0.00921 1.03770 D2 3.11281 -0.00014 0.00000 -0.00491 -0.00557 3.10724 D3 -1.10522 0.00136 0.00000 0.03650 0.03633 -1.06889 D4 -1.05873 -0.00110 0.00000 -0.00867 -0.00783 -1.06656 D5 1.00718 -0.00070 0.00000 -0.00354 -0.00420 1.00298 D6 3.07233 0.00079 0.00000 0.03788 0.03770 3.11004 D7 3.12894 -0.00046 0.00000 -0.00783 -0.00699 3.12195 D8 -1.08834 -0.00007 0.00000 -0.00270 -0.00336 -1.09170 D9 0.97682 0.00143 0.00000 0.03872 0.03854 1.01536 D10 2.84285 -0.00459 0.00000 0.00000 0.00000 2.84285 D11 0.65371 0.00362 0.00000 0.08958 0.08974 0.74345 D12 -1.42447 0.00364 0.00000 0.08693 0.08692 -1.33756 Item Value Threshold Converged? Maximum Force 0.006230 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.108863 0.001800 NO RMS Displacement 0.030386 0.001200 NO Predicted change in Energy=-1.003914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096496 -0.078379 0.005449 2 1 0 -0.671332 0.773338 0.374292 3 1 0 -0.287657 -0.942065 0.648715 4 1 0 -0.439100 -0.314340 -1.004506 5 6 0 1.379111 0.259318 -0.012997 6 1 0 1.721812 0.516610 0.998774 7 1 0 1.965785 -0.606880 -0.350447 8 8 0 1.549192 1.365635 -0.904622 9 1 0 2.416687 1.760763 -0.721658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091742 0.000000 3 H 1.093749 1.779078 0.000000 4 H 1.092275 1.771457 1.774856 0.000000 5 C 1.513868 2.149076 2.158542 2.148969 0.000000 6 H 2.155678 2.486569 2.507636 3.061560 1.098783 7 H 2.158467 3.063435 2.487705 2.509352 1.099254 8 O 2.371011 2.630050 3.333519 2.604918 1.431033 9 H 3.198002 3.422277 4.061610 3.541409 1.957830 6 7 8 9 6 H 0.000000 7 H 1.772611 0.000000 8 O 2.091305 2.090807 0.000000 9 H 2.233978 2.438615 0.970644 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 1.215441 -0.226907 0.014211 2 1 0 1.263782 -0.839879 0.916337 3 1 0 2.075550 0.448507 -0.003563 4 1 0 1.273220 -0.886529 -0.854480 5 6 0 -0.080319 0.555411 -0.013763 6 1 0 -0.150065 1.205086 0.869630 7 1 0 -0.118555 1.200929 -0.902697 8 8 0 -1.149090 -0.396048 -0.031413 9 1 0 -1.961941 0.069246 0.223387 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6428872 9.4270517 8.1863915 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 81.7162221180 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) = -154.073879473 A.U. after 10 cycles Convg = 0.6842D-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 = 0.1622362631D-01 E2= -0.5379778092D-01 alpha-beta T2 = 0.1018813839D+00 E2= -0.3350883182D+00 beta-beta T2 = 0.1622362631D-01 E2= -0.5379778092D-01 ANorm= 0.1065048655D+01 E2 = -0.4426838801D+00 EUMP2 = -0.15451656335341D+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=5.21D-03 Max=3.17D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.07D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.55D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.68D-06 Max=3.91D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=6.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.13D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=6.11D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.05D-09 Max=2.35D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.24D-10 Max=3.93D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.38D-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 0.000066258 -0.000737714 -0.000261963 2 1 0.000003585 0.000083056 0.000041445 3 1 -0.000030562 0.000033240 0.000148366 4 1 0.000241422 0.000127976 -0.000128930 5 6 -0.000159069 0.000833842 -0.000036025 6 1 -0.000372130 -0.000075805 0.000089690 7 1 0.000179399 0.000129724 -0.000121874 8 8 -0.000699410 0.000301468 0.001318510 9 1 0.000770508 -0.000695787 -0.001049219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318510 RMS 0.000478285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001055134 RMS 0.000316491 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= -1.01D-03 DEPred=-1.00D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 9.8873D-01 5.2374D-01 Trust test= 1.00D+00 RLast= 1.75D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.04617 0.05494 0.05708 0.06094 Eigenvalues --- 0.11189 0.11945 0.15868 0.16368 0.16898 Eigenvalues --- 0.18780 0.25387 0.33395 0.33980 0.34542 Eigenvalues --- 0.34956 0.35694 0.36401 0.41384 0.52912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.05822931D-06 EMin= 4.36310652D-03 Quartic linear search produced a step of 0.03980. Iteration 1 RMS(Cart)= 0.00169129 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002294 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 0.00008 -0.00001 0.00019 0.00018 2.06328 R2 2.06689 0.00007 -0.00002 0.00013 0.00011 2.06700 R3 2.06410 0.00002 -0.00001 0.00016 0.00015 2.06425 R4 2.86080 -0.00017 -0.00004 -0.00045 -0.00049 2.86031 R5 2.07640 -0.00005 0.00003 0.00004 0.00007 2.07647 R6 2.07729 0.00003 0.00002 -0.00001 0.00001 2.07730 R7 2.70426 -0.00046 -0.00001 -0.00142 -0.00144 2.70283 R8 1.83425 0.00021 -0.00001 0.00038 0.00037 1.83462 A1 1.90215 -0.00002 -0.00003 -0.00010 -0.00013 1.90202 A2 1.89206 0.00016 0.00001 0.00031 0.00032 1.89238 A3 1.92124 -0.00004 0.00003 -0.00107 -0.00104 1.92020 A4 1.89483 0.00021 -0.00004 0.00171 0.00167 1.89650 A5 1.93229 0.00010 -0.00006 0.00065 0.00059 1.93288 A6 1.92054 -0.00040 0.00009 -0.00145 -0.00136 1.91918 A7 1.92306 0.00004 -0.00281 -0.00112 -0.00393 1.91913 A8 1.92642 -0.00030 0.00290 -0.00046 0.00245 1.92887 A9 1.87119 0.00026 -0.00021 0.00111 0.00085 1.87204 A10 1.87625 0.00011 -0.00003 0.00087 0.00090 1.87715 A11 1.93438 0.00012 0.00007 0.00092 0.00093 1.93531 A12 1.93316 -0.00025 0.00017 -0.00136 -0.00123 1.93193 A13 1.87914 0.00028 -0.00016 0.00185 0.00169 1.88083 D1 1.03770 0.00016 -0.00037 0.00159 0.00125 1.03895 D2 3.10724 0.00014 -0.00022 0.00167 0.00142 3.10866 D3 -1.06889 -0.00017 0.00145 0.00044 0.00188 -1.06701 D4 -1.06656 0.00014 -0.00031 0.00200 0.00172 -1.06484 D5 1.00298 0.00013 -0.00017 0.00208 0.00189 1.00487 D6 3.11004 -0.00019 0.00150 0.00085 0.00235 3.11238 D7 3.12195 0.00007 -0.00028 0.00039 0.00015 3.12210 D8 -1.09170 0.00006 -0.00013 0.00048 0.00032 -1.09138 D9 1.01536 -0.00026 0.00153 -0.00075 0.00078 1.01614 D10 2.84285 0.00106 0.00000 0.00000 0.00000 2.84285 D11 0.74345 0.00077 0.00357 0.00014 0.00372 0.74717 D12 -1.33756 0.00071 0.00346 -0.00066 0.00279 -1.33476 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.006252 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-3.529817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096446 -0.078746 0.005789 2 1 0 -0.670154 0.774003 0.374286 3 1 0 -0.287918 -0.941509 0.650298 4 1 0 -0.438559 -0.314401 -1.004492 5 6 0 1.378896 0.258878 -0.013869 6 1 0 1.718503 0.515283 0.999209 7 1 0 1.967514 -0.605770 -0.351926 8 8 0 1.549203 1.365344 -0.904044 9 1 0 2.416961 1.760917 -0.722251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091839 0.000000 3 H 1.093807 1.779120 0.000000 4 H 1.092355 1.771803 1.776031 0.000000 5 C 1.513609 2.148167 2.158776 2.147818 0.000000 6 H 2.152625 2.482569 2.503939 3.058775 1.098819 7 H 2.160010 3.064057 2.490812 2.509965 1.099259 8 O 2.370939 2.628566 3.333551 2.604386 1.430274 9 H 3.198690 3.421501 4.062434 3.541271 1.958444 6 7 8 9 6 H 0.000000 7 H 1.773226 0.000000 8 O 2.091325 2.089284 0.000000 9 H 2.236710 2.437283 0.970840 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 1.215529 -0.226800 0.013806 2 1 0 1.262454 -0.840708 0.915486 3 1 0 2.075822 0.448525 -0.001891 4 1 0 1.272365 -0.885534 -0.855723 5 6 0 -0.080298 0.554911 -0.013971 6 1 0 -0.146508 1.202818 0.871035 7 1 0 -0.121211 1.201504 -0.902010 8 8 0 -1.148971 -0.395523 -0.031192 9 1 0 -1.962544 0.068908 0.223632 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6816315 9.4275653 8.1893815 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 81.7307186802 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) = -154.073902649 A.U. after 9 cycles Convg = 0.1926D-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 = 0.1622130405D-01 E2= -0.5379742441D-01 alpha-beta T2 = 0.1018627564D+00 E2= -0.3350694693D+00 beta-beta T2 = 0.1622130405D-01 E2= -0.5379742441D-01 ANorm= 0.1065037729D+01 E2 = -0.4426643181D+00 EUMP2 = -0.15451656696718D+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=5.21D-03 Max=3.16D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.33D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.59D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.55D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.67D-06 Max=3.90D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=6.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.13D-07 Max=1.68D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-08 Max=6.05D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-08 Max=1.25D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.04D-09 Max=2.36D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.22D-10 Max=3.89D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.37D-11 Max=2.67D-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 0.000004854 -0.000696390 -0.000702875 2 1 0.000004369 0.000016722 -0.000005682 3 1 0.000005609 0.000031162 0.000012927 4 1 0.000030282 0.000030009 0.000004568 5 6 0.000085665 0.000732807 0.000618735 6 1 0.000002807 -0.000032068 0.000000993 7 1 -0.000010855 -0.000015439 0.000028404 8 8 -0.000705150 0.000825267 0.001017839 9 1 0.000582418 -0.000892069 -0.000974907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017839 RMS 0.000479640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001298369 RMS 0.000316581 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= -3.61D-06 DEPred=-3.53D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 8.86D-03 DXNew= 9.8873D-01 2.6568D-02 Trust test= 1.02D+00 RLast= 8.86D-03 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00432 0.04561 0.05500 0.05728 0.06091 Eigenvalues --- 0.11503 0.11918 0.15664 0.16101 0.17025 Eigenvalues --- 0.18445 0.25778 0.33398 0.34004 0.34577 Eigenvalues --- 0.34976 0.35888 0.36364 0.40862 0.53096 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=-1.58234288D-07. DIIS coeffs: 1.02752 -0.02752 Iteration 1 RMS(Cart)= 0.00038503 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06328 0.00001 0.00001 0.00003 0.00004 2.06331 R2 2.06700 -0.00002 0.00000 -0.00006 -0.00006 2.06694 R3 2.06425 -0.00002 0.00000 -0.00006 -0.00006 2.06420 R4 2.86031 0.00009 -0.00001 0.00030 0.00029 2.86059 R5 2.07647 -0.00001 0.00000 -0.00001 -0.00001 2.07646 R6 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 R7 2.70283 -0.00009 -0.00004 -0.00025 -0.00029 2.70253 R8 1.83462 -0.00003 0.00001 -0.00005 -0.00004 1.83458 A1 1.90202 0.00000 0.00000 0.00001 0.00001 1.90202 A2 1.89238 0.00001 0.00001 -0.00005 -0.00004 1.89234 A3 1.92020 -0.00002 -0.00003 -0.00018 -0.00021 1.91999 A4 1.89650 0.00003 0.00005 0.00034 0.00039 1.89689 A5 1.93288 0.00001 0.00002 0.00008 0.00010 1.93298 A6 1.91918 -0.00004 -0.00004 -0.00019 -0.00023 1.91895 A7 1.91913 0.00057 -0.00011 -0.00002 -0.00013 1.91900 A8 1.92887 -0.00058 0.00007 -0.00017 -0.00010 1.92877 A9 1.87204 -0.00002 0.00002 -0.00007 -0.00005 1.87199 A10 1.87715 -0.00001 0.00002 -0.00022 -0.00020 1.87695 A11 1.93531 0.00000 0.00003 0.00015 0.00018 1.93549 A12 1.93193 0.00005 -0.00003 0.00033 0.00030 1.93223 A13 1.88083 -0.00001 0.00005 -0.00009 -0.00004 1.88079 D1 1.03895 0.00012 0.00003 0.00099 0.00103 1.03998 D2 3.10866 0.00010 0.00004 0.00060 0.00064 3.10930 D3 -1.06701 -0.00019 0.00005 0.00086 0.00091 -1.06610 D4 -1.06484 0.00012 0.00005 0.00105 0.00109 -1.06375 D5 1.00487 0.00010 0.00005 0.00065 0.00071 1.00558 D6 3.11238 -0.00019 0.00006 0.00091 0.00098 3.11336 D7 3.12210 0.00010 0.00000 0.00069 0.00070 3.12280 D8 -1.09138 0.00008 0.00001 0.00030 0.00031 -1.09107 D9 1.01614 -0.00021 0.00002 0.00056 0.00058 1.01672 D10 2.84285 0.00130 0.00000 0.00000 0.00000 2.84285 D11 0.74717 0.00062 0.00010 -0.00002 0.00008 0.74725 D12 -1.33476 0.00061 0.00008 -0.00006 0.00002 -1.33474 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-7.943694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5136 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0988 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0993 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4303 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9776 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4253 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0193 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6615 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7457 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9609 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9578 -DE/DX = 0.0006 ! ! A8 A(1,5,7) 110.5162 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 107.2598 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5528 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8853 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.6914 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.7639 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.5277 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 178.1133 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -61.1351 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) -61.0108 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 57.5748 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 178.3264 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) 178.8832 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -62.5313 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 58.2203 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 162.8831 -DE/DX = 0.0013 ! ! D11 D(6,5,8,9) 42.8096 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) -76.4762 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02426185 RMS(Int)= 0.02120565 Iteration 2 RMS(Cart)= 0.00092348 RMS(Int)= 0.02119110 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.02119110 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.02119110 Iteration 1 RMS(Cart)= 0.01176112 RMS(Int)= 0.01031342 Iteration 2 RMS(Cart)= 0.00571989 RMS(Int)= 0.01153021 Iteration 3 RMS(Cart)= 0.00278377 RMS(Int)= 0.01284973 Iteration 4 RMS(Cart)= 0.00135537 RMS(Int)= 0.01361392 Iteration 5 RMS(Cart)= 0.00066005 RMS(Int)= 0.01400961 Iteration 6 RMS(Cart)= 0.00032148 RMS(Int)= 0.01420736 Iteration 7 RMS(Cart)= 0.00015658 RMS(Int)= 0.01430482 Iteration 8 RMS(Cart)= 0.00007627 RMS(Int)= 0.01435255 Iteration 9 RMS(Cart)= 0.00003715 RMS(Int)= 0.01437587 Iteration 10 RMS(Cart)= 0.00001810 RMS(Int)= 0.01438724 Iteration 11 RMS(Cart)= 0.00000881 RMS(Int)= 0.01439278 Iteration 12 RMS(Cart)= 0.00000429 RMS(Int)= 0.01439548 Iteration 13 RMS(Cart)= 0.00000209 RMS(Int)= 0.01439679 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.01439743 Iteration 15 RMS(Cart)= 0.00000050 RMS(Int)= 0.01439775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097454 -0.083361 0.003354 2 1 0 -0.699053 0.747915 0.376606 3 1 0 -0.281401 -0.963405 0.626331 4 1 0 -0.412547 -0.306054 -1.018597 5 6 0 1.369562 0.289771 0.021749 6 1 0 1.762356 0.532607 1.018947 7 1 0 1.913467 -0.592760 -0.344204 8 8 0 1.535002 1.394957 -0.870684 9 1 0 2.448067 1.714331 -0.780503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091906 0.000000 3 H 1.093807 1.779161 0.000000 4 H 1.092364 1.771871 1.776259 0.000000 5 C 1.513837 2.148252 2.159086 2.147845 0.000000 6 H 2.206748 2.552938 2.563035 3.095988 1.098936 7 H 2.103351 3.023614 2.428326 2.438718 1.099371 8 O 2.369447 2.639204 3.332004 2.590032 1.430120 9 H 3.213379 3.489588 4.074243 3.510236 1.958610 6 7 8 9 6 H 0.000000 7 H 1.774110 0.000000 8 O 2.089507 2.090798 0.000000 9 H 2.259356 2.408074 0.971504 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 -1.216304 -0.224875 -0.012974 2 1 0 -1.283641 -0.820875 -0.925393 3 1 0 -2.075053 0.450921 0.034615 4 1 0 -1.254885 -0.900592 0.844451 5 6 0 0.081288 0.554700 0.001833 6 1 0 0.197038 1.256867 -0.835558 7 1 0 0.073241 1.142938 0.930557 8 8 0 1.146556 -0.399399 0.013699 9 1 0 1.980944 0.086981 -0.091424 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7661611 9.4337504 8.1823544 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 81.7346451757 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) = -154.073138451 A.U. after 13 cycles Convg = 0.5681D-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 = 0.1622856585D-01 E2= -0.5381176967D-01 alpha-beta T2 = 0.1019183333D+00 E2= -0.3351526043D+00 beta-beta T2 = 0.1622856585D-01 E2= -0.5381176967D-01 ANorm= 0.1065070638D+01 E2 = -0.4427761436D+00 EUMP2 = -0.15451591459434D+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=5.21D-03 Max=3.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.67D-06 Max=3.94D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.05D-06 Max=6.30D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=5.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.86D-09 Max=2.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.07D-10 Max=3.90D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.38D-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 -0.001786691 0.005596873 0.006591479 2 1 -0.001651783 -0.000319445 -0.000025305 3 1 0.000087430 0.000278258 0.000163603 4 1 0.001592141 0.000385371 0.000126403 5 6 0.002075610 -0.007286495 -0.009759218 6 1 -0.005784543 -0.000778216 0.001245413 7 1 0.006107762 0.001788709 0.000728514 8 8 -0.000551986 0.001107252 0.001502398 9 1 -0.000087941 -0.000772307 -0.000573287 ------------------------------------------------------------------- Cartesian Forces: Max 0.009759218 RMS 0.003429847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008363268 RMS 0.002598670 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 --- 0.00433 0.04537 0.05507 0.05693 0.06078 Eigenvalues --- 0.11613 0.11866 0.15672 0.16083 0.17033 Eigenvalues --- 0.18466 0.25721 0.33408 0.33996 0.34571 Eigenvalues --- 0.34962 0.35884 0.36378 0.40856 0.53092 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.88812672D-03 EMin= 4.32784243D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03007136 RMS(Int)= 0.00096958 Iteration 2 RMS(Cart)= 0.00082426 RMS(Int)= 0.00053121 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00053121 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00001308 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00001630 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001726 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00066 0.00000 0.00035 0.00035 2.06375 R2 2.06700 -0.00015 0.00000 -0.00090 -0.00090 2.06610 R3 2.06427 -0.00066 0.00000 -0.00109 -0.00109 2.06318 R4 2.86074 0.00016 0.00000 0.00251 0.00251 2.86325 R5 2.07669 -0.00111 0.00000 0.00038 0.00038 2.07706 R6 2.07751 0.00134 0.00000 0.00028 0.00028 2.07779 R7 2.70253 -0.00039 0.00000 -0.00418 -0.00418 2.69836 R8 1.83588 -0.00039 0.00000 -0.00076 -0.00076 1.83512 A1 1.90199 -0.00088 0.00000 -0.00111 -0.00111 1.90089 A2 1.89239 -0.00002 0.00000 -0.00006 -0.00006 1.89233 A3 1.91997 0.00272 0.00000 -0.00146 -0.00146 1.91851 A4 1.89685 0.00097 0.00000 0.00462 0.00462 1.90147 A5 1.93303 -0.00018 0.00000 0.00058 0.00058 1.93361 A6 1.91893 -0.00261 0.00000 -0.00251 -0.00251 1.91642 A7 1.99530 -0.00798 0.00000 -0.07172 -0.07151 1.92379 A8 1.85202 0.00836 0.00000 0.06927 0.06948 1.92150 A9 1.87025 -0.00034 0.00000 -0.00239 -0.00352 1.86673 A10 1.87823 -0.00056 0.00000 -0.00264 -0.00129 1.87694 A11 1.93279 0.00287 0.00000 0.00530 0.00390 1.93669 A12 1.93415 -0.00221 0.00000 0.00563 0.00464 1.93879 A13 1.88057 -0.00025 0.00000 -0.00244 -0.00244 1.87813 D1 1.05491 -0.00048 0.00000 -0.00182 -0.00104 1.05387 D2 3.12207 -0.00014 0.00000 0.00022 -0.00042 3.12166 D3 -1.09380 0.00138 0.00000 0.04073 0.04059 -1.05322 D4 -1.04880 -0.00105 0.00000 0.00014 0.00092 -1.04788 D5 1.01836 -0.00071 0.00000 0.00218 0.00154 1.01990 D6 3.08567 0.00082 0.00000 0.04269 0.04255 3.12822 D7 3.13777 -0.00045 0.00000 -0.00436 -0.00357 3.13420 D8 -1.07825 -0.00010 0.00000 -0.00231 -0.00295 -1.08120 D9 0.98906 0.00142 0.00000 0.03820 0.03805 1.02711 D10 3.01738 -0.00514 0.00000 0.00000 0.00000 3.01738 D11 0.83051 0.00320 0.00000 0.08782 0.08802 0.91853 D12 -1.25258 0.00347 0.00000 0.08404 0.08404 -1.16853 Item Value Threshold Converged? Maximum Force 0.006105 0.000450 NO RMS Force 0.002313 0.000300 NO Maximum Displacement 0.105619 0.001800 NO RMS Displacement 0.030095 0.001200 NO Predicted change in Energy=-9.719692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097744 -0.081977 0.005020 2 1 0 -0.683693 0.761292 0.376801 3 1 0 -0.284973 -0.951397 0.640967 4 1 0 -0.426011 -0.308862 -1.011228 5 6 0 1.374922 0.274347 0.001234 6 1 0 1.711102 0.511508 1.020467 7 1 0 1.969358 -0.579945 -0.353409 8 8 0 1.528552 1.400958 -0.862520 9 1 0 2.446486 1.708076 -0.784332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092090 0.000000 3 H 1.093332 1.778220 0.000000 4 H 1.091786 1.771512 1.778340 0.000000 5 C 1.515165 2.148502 2.160314 2.146758 0.000000 6 H 2.157609 2.492336 2.503682 3.060725 1.099135 7 H 2.156237 3.061177 2.491740 2.498801 1.099518 8 O 2.365705 2.615171 3.329102 2.601137 1.427909 9 H 3.209435 3.470253 4.070030 3.517209 1.954723 6 7 8 9 6 H 0.000000 7 H 1.773555 0.000000 8 O 2.090475 2.092243 0.000000 9 H 2.286890 2.376633 0.971101 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 1.215346 -0.225281 0.006042 2 1 0 1.265030 -0.850901 0.899793 3 1 0 2.074742 0.450555 -0.001676 4 1 0 1.265681 -0.872764 -0.871584 5 6 0 -0.083010 0.555650 -0.006001 6 1 0 -0.144330 1.204582 0.878998 7 1 0 -0.126887 1.201901 -0.894469 8 8 0 -1.143809 -0.400164 -0.013142 9 1 0 -1.977779 0.085725 0.093830 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6672539 9.4621083 8.1999176 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 81.7774496906 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) = -154.074242497 A.U. after 13 cycles Convg = 0.5079D-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 = 0.1621893396D-01 E2= -0.5379909146D-01 alpha-beta T2 = 0.1018428514D+00 E2= -0.3350484868D+00 beta-beta T2 = 0.1621893396D-01 E2= -0.5379909146D-01 ANorm= 0.1065026159D+01 E2 = -0.4426466697D+00 EUMP2 = -0.15451688916704D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.40D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.60D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.03D-06 Max=6.83D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-07 Max=1.43D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.06D-08 Max=3.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-09 Max=2.31D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.62D-10 Max=3.37D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-11 Max=2.51D-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 0.000939966 0.000654978 0.000091405 2 1 -0.000026513 -0.000090837 -0.000006215 3 1 -0.000032973 -0.000217684 -0.000039461 4 1 -0.000180036 -0.000271299 -0.000122610 5 6 -0.001481322 -0.000985051 0.000707146 6 1 -0.000159481 0.000037524 0.000082788 7 1 0.000372523 0.000323424 -0.000219563 8 8 0.000251749 0.000748581 0.000151039 9 1 0.000316088 -0.000199636 -0.000644528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481322 RMS 0.000497873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000792724 RMS 0.000289518 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= -9.75D-04 DEPred=-9.72D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 9.8873D-01 5.1787D-01 Trust test= 1.00D+00 RLast= 1.73D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.04674 0.05517 0.05694 0.06100 Eigenvalues --- 0.11269 0.11828 0.15734 0.16170 0.16851 Eigenvalues --- 0.18433 0.25803 0.33398 0.33999 0.34571 Eigenvalues --- 0.35109 0.35868 0.36349 0.40918 0.53114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12846835D-05 EMin= 4.33365023D-03 Quartic linear search produced a step of 0.03367. Iteration 1 RMS(Cart)= 0.00214060 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001839 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 -0.00006 0.00001 -0.00021 -0.00020 2.06355 R2 2.06610 0.00016 -0.00003 0.00045 0.00042 2.06652 R3 2.06318 0.00022 -0.00004 0.00069 0.00065 2.06383 R4 2.86325 -0.00070 0.00008 -0.00264 -0.00255 2.86070 R5 2.07706 0.00004 0.00001 0.00019 0.00020 2.07726 R6 2.07779 0.00002 0.00001 -0.00019 -0.00018 2.07760 R7 2.69836 0.00079 -0.00014 0.00235 0.00221 2.70056 R8 1.83512 0.00018 -0.00003 0.00026 0.00024 1.83535 A1 1.90089 -0.00001 -0.00004 0.00029 0.00025 1.90114 A2 1.89233 -0.00006 0.00000 0.00052 0.00052 1.89285 A3 1.91851 0.00011 -0.00005 0.00038 0.00033 1.91884 A4 1.90147 -0.00020 0.00016 -0.00265 -0.00250 1.89897 A5 1.93361 -0.00005 0.00002 -0.00089 -0.00087 1.93273 A6 1.91642 0.00022 -0.00008 0.00234 0.00225 1.91867 A7 1.92379 -0.00012 -0.00241 0.00017 -0.00223 1.92155 A8 1.92150 0.00017 0.00234 0.00208 0.00442 1.92592 A9 1.86673 0.00050 -0.00012 0.00167 0.00151 1.86824 A10 1.87694 0.00005 -0.00004 0.00053 0.00053 1.87747 A11 1.93669 -0.00006 0.00013 -0.00058 -0.00050 1.93619 A12 1.93879 -0.00054 0.00016 -0.00385 -0.00373 1.93507 A13 1.87813 0.00041 -0.00008 0.00200 0.00191 1.88005 D1 1.05387 0.00000 -0.00004 -0.00007 -0.00008 1.05379 D2 3.12166 0.00008 -0.00001 0.00197 0.00193 3.12359 D3 -1.05322 -0.00016 0.00137 -0.00047 0.00089 -1.05233 D4 -1.04788 -0.00003 0.00003 -0.00011 -0.00005 -1.04793 D5 1.01990 0.00006 0.00005 0.00193 0.00196 1.02187 D6 3.12822 -0.00019 0.00143 -0.00051 0.00092 3.12914 D7 3.13420 0.00012 -0.00012 0.00225 0.00216 3.13636 D8 -1.08120 0.00020 -0.00010 0.00429 0.00417 -1.07703 D9 1.02711 -0.00004 0.00128 0.00184 0.00312 1.03024 D10 3.01738 0.00037 0.00000 0.00000 0.00000 3.01738 D11 0.91853 0.00025 0.00296 -0.00091 0.00207 0.92059 D12 -1.16853 0.00058 0.00283 0.00135 0.00417 -1.16436 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.005612 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-6.692182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097752 -0.081562 0.005068 2 1 0 -0.683325 0.761855 0.376793 3 1 0 -0.284516 -0.950993 0.641522 4 1 0 -0.428231 -0.311067 -1.010245 5 6 0 1.373830 0.273493 0.000922 6 1 0 1.708132 0.510240 1.020982 7 1 0 1.971488 -0.577879 -0.355022 8 8 0 1.530075 1.401575 -0.862373 9 1 0 2.448300 1.708337 -0.784646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091984 0.000000 3 H 1.093556 1.778476 0.000000 4 H 1.092131 1.772036 1.777215 0.000000 5 C 1.513815 2.147478 2.158667 2.147463 0.000000 6 H 2.154885 2.489449 2.499967 3.060143 1.099240 7 H 2.158182 3.062429 2.494367 2.501831 1.099421 8 O 2.366848 2.616087 3.330017 2.605758 1.429077 9 H 3.210883 3.471576 4.071151 3.521835 1.957136 6 7 8 9 6 H 0.000000 7 H 1.773907 0.000000 8 O 2.091222 2.090571 0.000000 9 H 2.289886 2.374597 0.971227 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 1.215346 -0.225425 0.005950 2 1 0 1.264860 -0.851615 0.899181 3 1 0 2.074489 0.451101 -0.001046 4 1 0 1.269105 -0.871778 -0.872735 5 6 0 -0.081664 0.555123 -0.006150 6 1 0 -0.141022 1.202767 0.880057 7 1 0 -0.130284 1.201968 -0.893817 8 8 0 -1.145008 -0.399608 -0.013035 9 1 0 -1.979168 0.086229 0.093839 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7053078 9.4522896 8.1950884 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 81.7632881489 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) = -154.074233605 A.U. after 9 cycles Convg = 0.1915D-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 = 0.1622024523D-01 E2= -0.5380032119D-01 alpha-beta T2 = 0.1018523773D+00 E2= -0.3350621164D+00 beta-beta T2 = 0.1622024523D-01 E2= -0.5380032119D-01 ANorm= 0.1065031862D+01 E2 = -0.4426627588D+00 EUMP2 = -0.15451689636411D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.18D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.39D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.60D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.60D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.61D-06 Max=4.04D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.03D-06 Max=6.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=1.42D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.02D-08 Max=3.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=8.80D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-09 Max=2.28D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.57D-10 Max=3.43D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.98D-11 Max=2.49D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277674 -0.000080792 -0.000344841 2 1 -0.000038125 -0.000051352 -0.000001177 3 1 -0.000021148 -0.000041850 0.000021919 4 1 -0.000045162 -0.000036516 -0.000002104 5 6 -0.000181853 0.000082673 0.000408483 6 1 0.000001826 0.000020483 -0.000020884 7 1 0.000014874 0.000003401 -0.000002307 8 8 -0.000206300 0.000550818 0.000400316 9 1 0.000198213 -0.000446865 -0.000459406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550818 RMS 0.000225815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000593747 RMS 0.000151005 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= -7.20D-06 DEPred=-6.69D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 9.8873D-01 3.4508D-02 Trust test= 1.08D+00 RLast= 1.15D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00433 0.04666 0.05413 0.05649 0.06024 Eigenvalues --- 0.11658 0.11880 0.15447 0.15924 0.16779 Eigenvalues --- 0.18600 0.25663 0.33336 0.33819 0.34527 Eigenvalues --- 0.34764 0.35705 0.36314 0.40413 0.53119 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=-1.78990124D-07. DIIS coeffs: 1.08272 -0.08272 Iteration 1 RMS(Cart)= 0.00044648 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06355 -0.00002 -0.00002 -0.00006 -0.00008 2.06347 R2 2.06652 0.00005 0.00003 0.00014 0.00017 2.06669 R3 2.06383 0.00002 0.00005 0.00004 0.00009 2.06392 R4 2.86070 -0.00012 -0.00021 -0.00032 -0.00053 2.86016 R5 2.07726 -0.00001 0.00002 -0.00006 -0.00004 2.07722 R6 2.07760 0.00001 -0.00002 0.00001 0.00000 2.07760 R7 2.70056 0.00012 0.00018 0.00029 0.00048 2.70104 R8 1.83535 0.00001 0.00002 0.00001 0.00003 1.83538 A1 1.90114 -0.00004 0.00002 -0.00031 -0.00029 1.90085 A2 1.89285 -0.00004 0.00004 -0.00010 -0.00006 1.89279 A3 1.91884 0.00008 0.00003 0.00059 0.00062 1.91946 A4 1.89897 -0.00004 -0.00021 -0.00032 -0.00052 1.89844 A5 1.93273 -0.00001 -0.00007 -0.00014 -0.00021 1.93253 A6 1.91867 0.00005 0.00019 0.00027 0.00045 1.91912 A7 1.92155 0.00026 -0.00018 0.00017 -0.00001 1.92154 A8 1.92592 -0.00026 0.00037 -0.00016 0.00021 1.92613 A9 1.86824 0.00006 0.00013 0.00019 0.00032 1.86856 A10 1.87747 0.00000 0.00004 -0.00004 0.00001 1.87748 A11 1.93619 -0.00005 -0.00004 -0.00037 -0.00041 1.93578 A12 1.93507 -0.00001 -0.00031 0.00019 -0.00011 1.93495 A13 1.88005 -0.00011 0.00016 -0.00083 -0.00067 1.87938 D1 1.05379 0.00003 -0.00001 -0.00007 -0.00008 1.05371 D2 3.12359 0.00003 0.00016 -0.00010 0.00005 3.12364 D3 -1.05233 -0.00010 0.00007 0.00016 0.00023 -1.05209 D4 -1.04793 0.00004 0.00000 0.00002 0.00002 -1.04791 D5 1.02187 0.00004 0.00016 -0.00001 0.00015 1.02202 D6 3.12914 -0.00009 0.00008 0.00025 0.00033 3.12946 D7 3.13636 0.00006 0.00018 0.00033 0.00051 3.13687 D8 -1.07703 0.00006 0.00034 0.00030 0.00064 -1.07639 D9 1.03024 -0.00007 0.00026 0.00056 0.00082 1.03106 D10 3.01738 0.00059 0.00000 0.00000 0.00000 3.01738 D11 0.92059 0.00027 0.00017 -0.00012 0.00005 0.92065 D12 -1.16436 0.00031 0.00035 0.00004 0.00039 -1.16397 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.016111D-07 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) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5138 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0992 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0994 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4291 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9712 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9273 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.452 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9417 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 108.8029 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7376 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9317 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 110.097 -DE/DX = 0.0003 ! ! A8 A(1,5,7) 110.3471 -DE/DX = -0.0003 ! ! A9 A(1,5,8) 107.0425 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.5713 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9356 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.8711 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.7188 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 60.3779 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 178.9685 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -60.2939 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -60.0419 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.5486 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 179.2863 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) 179.7 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -61.7095 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 59.0282 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 172.8831 -DE/DX = 0.0006 ! ! D11 D(6,5,8,9) 52.7461 -DE/DX = 0.0003 ! ! D12 D(7,5,8,9) -66.7129 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02421765 RMS(Int)= 0.02120149 Iteration 2 RMS(Cart)= 0.00093329 RMS(Int)= 0.02118687 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.02118687 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.02118687 Iteration 1 RMS(Cart)= 0.01176540 RMS(Int)= 0.01030746 Iteration 2 RMS(Cart)= 0.00572717 RMS(Int)= 0.01152354 Iteration 3 RMS(Cart)= 0.00278804 RMS(Int)= 0.01284172 Iteration 4 RMS(Cart)= 0.00135737 RMS(Int)= 0.01360482 Iteration 5 RMS(Cart)= 0.00066088 RMS(Int)= 0.01399978 Iteration 6 RMS(Cart)= 0.00032179 RMS(Int)= 0.01419710 Iteration 7 RMS(Cart)= 0.00015668 RMS(Int)= 0.01429431 Iteration 8 RMS(Cart)= 0.00007629 RMS(Int)= 0.01434190 Iteration 9 RMS(Cart)= 0.00003715 RMS(Int)= 0.01436513 Iteration 10 RMS(Cart)= 0.00001809 RMS(Int)= 0.01437646 Iteration 11 RMS(Cart)= 0.00000881 RMS(Int)= 0.01438198 Iteration 12 RMS(Cart)= 0.00000429 RMS(Int)= 0.01438467 Iteration 13 RMS(Cart)= 0.00000209 RMS(Int)= 0.01438598 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.01438662 Iteration 15 RMS(Cart)= 0.00000050 RMS(Int)= 0.01438693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096871 -0.084329 0.001760 2 1 0 -0.709806 0.737400 0.377932 3 1 0 -0.278126 -0.971377 0.615296 4 1 0 -0.399792 -0.299494 -1.025321 5 6 0 1.365937 0.302773 0.038605 6 1 0 1.752843 0.526262 1.043043 7 1 0 1.918483 -0.566716 -0.345665 8 8 0 1.520495 1.430223 -0.826235 9 1 0 2.464837 1.659258 -0.846416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091986 0.000000 3 H 1.093678 1.778372 0.000000 4 H 1.092224 1.772111 1.777035 0.000000 5 C 1.513609 2.147731 2.158465 2.147664 0.000000 6 H 2.208740 2.559608 2.559439 3.097393 1.099336 7 H 2.101203 3.021956 2.431520 2.430585 1.099538 8 O 2.365442 2.627597 3.328773 2.592115 1.429329 9 H 3.212763 3.525225 4.071939 3.474884 1.957267 6 7 8 9 6 H 0.000000 7 H 1.774979 0.000000 8 O 2.089338 2.092154 0.000000 9 H 2.315312 2.346107 0.971930 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 -1.214865 -0.224911 -0.004581 2 1 0 -1.284956 -0.834325 -0.907984 3 1 0 -2.073651 0.451181 0.034375 4 1 0 -1.249596 -0.887553 0.862975 5 6 0 0.081887 0.555756 -0.006781 6 1 0 0.190331 1.256462 -0.846895 7 1 0 0.081280 1.145453 0.921250 8 8 0 1.144036 -0.400703 -0.004527 9 1 0 1.982173 0.089329 0.040669 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7036822 9.4608333 8.1970241 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 81.7701775681 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) = -154.073190720 A.U. after 13 cycles Convg = 0.5799D-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 = 0.1622866467D-01 E2= -0.5381722059D-01 alpha-beta T2 = 0.1019168381D+00 E2= -0.3351624106D+00 beta-beta T2 = 0.1622866467D-01 E2= -0.5381722059D-01 ANorm= 0.1065070029D+01 E2 = -0.4427968518D+00 EUMP2 = -0.15451598757184D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.18D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.37D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.25D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.62D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.03D-06 Max=6.93D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.42D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.80D-08 Max=3.90D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=5.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.99D-09 Max=1.20D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.12D-10 Max=1.92D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.79D-11 Max=3.57D-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 -0.002025658 0.005454439 0.007270611 2 1 -0.001670361 -0.000342435 -0.000039001 3 1 -0.000043950 0.000216318 0.000225294 4 1 0.001599800 0.000414190 0.000179632 5 6 0.001949674 -0.007456987 -0.010209857 6 1 -0.005758233 -0.000888938 0.001094589 7 1 0.006044217 0.001987397 0.000760362 8 8 0.000450064 0.000741697 0.000660060 9 1 -0.000545552 -0.000125681 0.000058310 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209857 RMS 0.003516352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008589870 RMS 0.002695026 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 --- 0.00433 0.04619 0.05435 0.05558 0.06058 Eigenvalues --- 0.11712 0.11906 0.15455 0.15947 0.16806 Eigenvalues --- 0.18618 0.25684 0.33349 0.33787 0.34509 Eigenvalues --- 0.34756 0.35704 0.36324 0.40428 0.53117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87300147D-03 EMin= 4.33281705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02971371 RMS(Int)= 0.00096289 Iteration 2 RMS(Cart)= 0.00081697 RMS(Int)= 0.00052228 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00052228 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06355 0.00067 0.00000 -0.00018 -0.00018 2.06337 R2 2.06675 -0.00004 0.00000 0.00064 0.00064 2.06740 R3 2.06400 -0.00069 0.00000 -0.00024 -0.00024 2.06376 R4 2.86031 0.00041 0.00000 -0.00202 -0.00202 2.85829 R5 2.07744 -0.00121 0.00000 -0.00013 -0.00013 2.07732 R6 2.07783 0.00120 0.00000 -0.00009 -0.00009 2.07774 R7 2.70104 0.00004 0.00000 0.00101 0.00101 2.70205 R8 1.83668 -0.00056 0.00000 -0.00074 -0.00074 1.83595 A1 1.90082 -0.00095 0.00000 -0.00317 -0.00317 1.89765 A2 1.89284 -0.00003 0.00000 -0.00032 -0.00032 1.89252 A3 1.91944 0.00272 0.00000 0.00344 0.00344 1.92288 A4 1.89841 0.00093 0.00000 -0.00034 -0.00034 1.89807 A5 1.93258 -0.00002 0.00000 -0.00064 -0.00064 1.93194 A6 1.91910 -0.00265 0.00000 0.00094 0.00094 1.92004 A7 1.99804 -0.00847 0.00000 -0.07076 -0.07052 1.92752 A8 1.84930 0.00859 0.00000 0.07027 0.07047 1.91976 A9 1.86660 0.00041 0.00000 0.00274 0.00162 1.86822 A10 1.87886 -0.00052 0.00000 -0.00141 -0.00004 1.87882 A11 1.93309 0.00261 0.00000 0.00150 0.00031 1.93340 A12 1.93688 -0.00247 0.00000 0.00098 -0.00019 1.93669 A13 1.87917 -0.00004 0.00000 -0.00439 -0.00439 1.87478 D1 1.06858 -0.00048 0.00000 -0.00693 -0.00622 1.06237 D2 3.13627 -0.00019 0.00000 -0.00187 -0.00257 3.13370 D3 -1.07962 0.00147 0.00000 0.03584 0.03583 -1.04380 D4 -1.03302 -0.00105 0.00000 -0.00481 -0.00410 -1.03712 D5 1.03467 -0.00076 0.00000 0.00025 -0.00045 1.03421 D6 3.10196 0.00090 0.00000 0.03796 0.03795 3.13990 D7 -3.13140 -0.00047 0.00000 -0.00460 -0.00388 -3.13528 D8 -1.06372 -0.00018 0.00000 0.00047 -0.00023 -1.06395 D9 1.00357 0.00148 0.00000 0.03818 0.03816 1.04174 D10 -3.09127 -0.00595 0.00000 0.00000 0.00000 -3.09127 D11 1.00391 0.00266 0.00000 0.08546 0.08558 1.08950 D12 -1.08194 0.00322 0.00000 0.08561 0.08555 -0.99639 Item Value Threshold Converged? Maximum Force 0.006004 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.102995 0.001800 NO RMS Displacement 0.029682 0.001200 NO Predicted change in Energy=-9.631034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096938 -0.081878 0.003687 2 1 0 -0.698376 0.747639 0.381040 3 1 0 -0.279882 -0.961099 0.628492 4 1 0 -0.416349 -0.303781 -1.016809 5 6 0 1.369549 0.288241 0.018095 6 1 0 1.700222 0.506878 1.043398 7 1 0 1.972986 -0.551827 -0.354773 8 8 0 1.519916 1.437483 -0.819247 9 1 0 2.466872 1.652343 -0.850883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091889 0.000000 3 H 1.094019 1.776557 0.000000 4 H 1.092097 1.771724 1.776994 0.000000 5 C 1.512542 2.149207 2.157326 2.147313 0.000000 6 H 2.158105 2.499992 2.499583 3.062923 1.099269 7 H 2.152657 3.060426 2.491932 2.491735 1.099491 8 O 2.366410 2.614841 3.329927 2.611542 1.429863 9 H 3.211065 3.514957 4.069801 3.488111 1.954486 6 7 8 9 6 H 0.000000 7 H 1.774863 0.000000 8 O 2.089972 2.092453 0.000000 9 H 2.342679 2.312664 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 -1.214697 -0.225000 0.002035 2 1 0 -1.274363 -0.861794 -0.882925 3 1 0 -2.073530 0.452695 0.005672 4 1 0 -1.265177 -0.860469 0.888774 5 6 0 0.081365 0.554733 -0.002842 6 1 0 0.136654 1.201927 -0.889677 7 1 0 0.134745 1.200828 0.885184 8 8 0 1.145172 -0.400682 -0.005076 9 1 0 1.980289 0.093867 0.038417 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7252835 9.4535437 8.1948113 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 81.7644680943 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) = -154.074231116 A.U. after 10 cycles Convg = 0.6702D-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 = 0.1622440640D-01 E2= -0.5380843603D-01 alpha-beta T2 = 0.1018766574D+00 E2= -0.3351043033D+00 beta-beta T2 = 0.1622440640D-01 E2= -0.5380843603D-01 ANorm= 0.1065047168D+01 E2 = -0.4427211754D+00 EUMP2 = -0.15451695229090D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.41D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.61D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.07D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.08D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=6.97D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.40D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.76D-08 Max=4.04D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=5.78D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.05D-09 Max=1.29D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-10 Max=2.70D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.24D-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 -0.000781384 -0.000554247 0.000488168 2 1 0.000089748 0.000266338 0.000006685 3 1 0.000068449 0.000174314 -0.000052162 4 1 0.000150389 0.000099298 -0.000022472 5 6 0.000078246 0.000176942 -0.000586207 6 1 -0.000141153 -0.000242983 0.000115948 7 1 0.000210409 0.000269505 0.000038526 8 8 0.000555634 -0.000634390 0.000030611 9 1 -0.000230339 0.000445222 -0.000019095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781384 RMS 0.000325548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000735696 RMS 0.000235629 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= -9.65D-04 DEPred=-9.63D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.8873D-01 5.0992D-01 Trust test= 1.00D+00 RLast= 1.70D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.04699 0.05441 0.05672 0.06014 Eigenvalues --- 0.11542 0.11772 0.15368 0.15915 0.16785 Eigenvalues --- 0.18666 0.25670 0.33338 0.33808 0.34532 Eigenvalues --- 0.34744 0.35725 0.36313 0.40412 0.53115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.15562901D-06 EMin= 4.33217821D-03 Quartic linear search produced a step of 0.03165. Iteration 1 RMS(Cart)= 0.00264247 RMS(Int)= 0.00001797 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001699 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 0.00016 -0.00001 0.00057 0.00057 2.06394 R2 2.06740 -0.00018 0.00002 -0.00066 -0.00064 2.06675 R3 2.06376 -0.00004 -0.00001 -0.00020 -0.00020 2.06356 R4 2.85829 0.00046 -0.00006 0.00168 0.00162 2.85991 R5 2.07732 0.00002 0.00000 0.00016 0.00016 2.07748 R6 2.07774 -0.00010 0.00000 -0.00045 -0.00046 2.07728 R7 2.70205 -0.00012 0.00003 -0.00101 -0.00098 2.70107 R8 1.83595 -0.00013 -0.00002 -0.00031 -0.00033 1.83561 A1 1.89765 0.00015 -0.00010 0.00115 0.00105 1.89870 A2 1.89252 0.00016 -0.00001 0.00021 0.00019 1.89271 A3 1.92288 -0.00029 0.00011 -0.00333 -0.00322 1.91966 A4 1.89807 0.00014 -0.00001 0.00187 0.00186 1.89993 A5 1.93194 0.00005 -0.00002 0.00063 0.00061 1.93255 A6 1.92004 -0.00019 0.00003 -0.00045 -0.00042 1.91962 A7 1.92752 -0.00045 -0.00223 -0.00062 -0.00285 1.92467 A8 1.91976 0.00048 0.00223 0.00081 0.00305 1.92281 A9 1.86822 0.00008 0.00005 -0.00004 -0.00003 1.86819 A10 1.87882 -0.00007 0.00000 -0.00092 -0.00087 1.87795 A11 1.93340 0.00021 0.00001 0.00202 0.00199 1.93539 A12 1.93669 -0.00025 -0.00001 -0.00123 -0.00127 1.93542 A13 1.87478 0.00074 -0.00014 0.00396 0.00382 1.87860 D1 1.06237 0.00009 -0.00020 0.00496 0.00479 1.06715 D2 3.13370 0.00003 -0.00008 0.00395 0.00384 3.13755 D3 -1.04380 0.00005 0.00113 0.00290 0.00404 -1.03976 D4 -1.03712 0.00007 -0.00013 0.00529 0.00519 -1.03193 D5 1.03421 0.00001 -0.00001 0.00428 0.00424 1.03846 D6 3.13990 0.00003 0.00120 0.00324 0.00444 -3.13885 D7 -3.13528 -0.00001 -0.00012 0.00285 0.00275 -3.13253 D8 -1.06395 -0.00008 -0.00001 0.00184 0.00181 -1.06214 D9 1.04174 -0.00005 0.00121 0.00079 0.00200 1.04374 D10 -3.09127 -0.00045 0.00000 0.00000 0.00000 -3.09127 D11 1.08950 -0.00007 0.00271 -0.00038 0.00233 1.09183 D12 -0.99639 0.00004 0.00271 0.00025 0.00296 -0.99343 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.006853 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-5.008055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097497 -0.082819 0.003698 2 1 0 -0.696166 0.749929 0.379200 3 1 0 -0.281501 -0.959805 0.630733 4 1 0 -0.416597 -0.305247 -1.016666 5 6 0 1.369884 0.287278 0.017708 6 1 0 1.698524 0.503251 1.044318 7 1 0 1.975644 -0.550483 -0.355868 8 8 0 1.519826 1.437142 -0.817974 9 1 0 2.465884 1.654754 -0.852149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092189 0.000000 3 H 1.093679 1.777191 0.000000 4 H 1.091990 1.772004 1.777813 0.000000 5 C 1.513398 2.147856 2.158261 2.147679 0.000000 6 H 2.156864 2.497554 2.496415 3.061872 1.099354 7 H 2.155437 3.061040 2.497124 2.493914 1.099249 8 O 2.366677 2.610767 3.329998 2.612495 1.429347 9 H 3.212874 3.511907 4.072221 3.489608 1.956491 6 7 8 9 6 H 0.000000 7 H 1.774168 0.000000 8 O 2.090985 2.090925 0.000000 9 H 2.347634 2.312942 0.971365 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 -1.215292 -0.225077 0.002467 2 1 0 -1.270304 -0.863667 -0.881870 3 1 0 -2.074183 0.452004 0.001981 4 1 0 -1.266128 -0.859053 0.890122 5 6 0 0.081618 0.554906 -0.002530 6 1 0 0.133631 1.201927 -0.889794 7 1 0 0.138221 1.201865 0.884368 8 8 0 1.144873 -0.400350 -0.005309 9 1 0 1.981823 0.090756 0.038040 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7239834 9.4522865 8.1936001 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 81.7624827554 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) = -154.074278604 A.U. after 9 cycles Convg = 0.2375D-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 = 0.1622139308D-01 E2= -0.5380245029D-01 alpha-beta T2 = 0.1018596661D+00 E2= -0.3350741013D+00 beta-beta T2 = 0.1622139308D-01 E2= -0.5380245029D-01 ANorm= 0.1065036362D+01 E2 = -0.4426790019D+00 EUMP2 = -0.15451695760576D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.18D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.40D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.61D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.08D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=6.97D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.41D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.77D-08 Max=4.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=5.67D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-09 Max=1.27D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.48D-10 Max=2.80D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.32D-11 Max=3.70D-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 -0.000154441 0.000118773 0.000212164 2 1 0.000048159 -0.000012253 -0.000038348 3 1 0.000030997 0.000013261 -0.000009751 4 1 0.000022083 -0.000006878 -0.000024612 5 6 0.000008807 -0.000032647 -0.000229423 6 1 0.000028012 -0.000013334 0.000019320 7 1 0.000029000 -0.000039163 0.000016798 8 8 0.000054183 -0.000208782 -0.000151105 9 1 -0.000066799 0.000181022 0.000204958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229423 RMS 0.000104643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251727 RMS 0.000066581 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= -5.31D-06 DEPred=-5.01D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.44D-02 DXNew= 9.8873D-01 4.3075D-02 Trust test= 1.06D+00 RLast= 1.44D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00417 0.04695 0.05464 0.05686 0.05916 Eigenvalues --- 0.11684 0.12170 0.14819 0.15899 0.16882 Eigenvalues --- 0.17911 0.25776 0.33332 0.34218 0.34610 Eigenvalues --- 0.34727 0.35637 0.36334 0.40567 0.53082 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=-6.26457941D-08. DIIS coeffs: 1.06863 -0.06863 Iteration 1 RMS(Cart)= 0.00077719 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06394 -0.00005 0.00004 -0.00018 -0.00014 2.06380 R2 2.06675 -0.00002 -0.00004 -0.00003 -0.00008 2.06668 R3 2.06356 0.00002 -0.00001 0.00006 0.00005 2.06361 R4 2.85991 0.00002 0.00011 0.00002 0.00013 2.86004 R5 2.07748 0.00002 0.00001 0.00007 0.00008 2.07756 R6 2.07728 0.00004 -0.00003 0.00012 0.00009 2.07737 R7 2.70107 -0.00006 -0.00007 -0.00016 -0.00022 2.70085 R8 1.83561 -0.00003 -0.00002 -0.00005 -0.00008 1.83554 A1 1.89870 0.00004 0.00007 0.00031 0.00038 1.89908 A2 1.89271 0.00002 0.00001 0.00009 0.00010 1.89281 A3 1.91966 -0.00003 -0.00022 -0.00011 -0.00033 1.91933 A4 1.89993 0.00002 0.00013 0.00007 0.00020 1.90013 A5 1.93255 -0.00002 0.00004 -0.00013 -0.00008 1.93247 A6 1.91962 -0.00003 -0.00003 -0.00022 -0.00025 1.91938 A7 1.92467 -0.00009 -0.00020 0.00020 0.00001 1.92468 A8 1.92281 0.00012 0.00021 -0.00008 0.00013 1.92294 A9 1.86819 -0.00004 0.00000 -0.00015 -0.00015 1.86804 A10 1.87795 -0.00002 -0.00006 -0.00020 -0.00026 1.87769 A11 1.93539 0.00000 0.00014 -0.00013 0.00001 1.93540 A12 1.93542 0.00003 -0.00009 0.00036 0.00028 1.93570 A13 1.87860 0.00005 0.00026 0.00012 0.00038 1.87897 D1 1.06715 -0.00001 0.00033 0.00145 0.00178 1.06893 D2 3.13755 -0.00002 0.00026 0.00128 0.00154 3.13908 D3 -1.03976 0.00006 0.00028 0.00158 0.00186 -1.03790 D4 -1.03193 -0.00002 0.00036 0.00122 0.00157 -1.03036 D5 1.03846 -0.00003 0.00029 0.00105 0.00134 1.03980 D6 -3.13885 0.00005 0.00030 0.00135 0.00165 -3.13719 D7 -3.13253 -0.00001 0.00019 0.00135 0.00154 -3.13099 D8 -1.06214 -0.00002 0.00012 0.00118 0.00130 -1.06084 D9 1.04374 0.00006 0.00014 0.00148 0.00162 1.04536 D10 -3.09127 -0.00025 0.00000 0.00000 0.00000 -3.09127 D11 1.09183 -0.00012 0.00016 -0.00008 0.00008 1.09191 D12 -0.99343 -0.00011 0.00020 0.00002 0.00022 -0.99321 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.135940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097580 -0.082841 0.003712 2 1 0 -0.695856 0.750554 0.378189 3 1 0 -0.281699 -0.959189 0.631533 4 1 0 -0.416338 -0.306091 -1.016606 5 6 0 1.369917 0.287076 0.017579 6 1 0 1.698860 0.502404 1.044276 7 1 0 1.975640 -0.550588 -0.356418 8 8 0 1.519560 1.437387 -0.817337 9 1 0 2.465495 1.655287 -0.851928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092115 0.000000 3 H 1.093638 1.777338 0.000000 4 H 1.092015 1.772028 1.777928 0.000000 5 C 1.513466 2.147620 2.158229 2.147579 0.000000 6 H 2.156961 2.497982 2.495841 3.061856 1.099398 7 H 2.155625 3.060966 2.497715 2.493429 1.099298 8 O 2.366507 2.609424 3.329765 2.612877 1.429228 9 H 3.212875 3.510822 4.072250 3.489855 1.956613 6 7 8 9 6 H 0.000000 7 H 1.774075 0.000000 8 O 2.090919 2.091053 0.000000 9 H 2.347863 2.313304 0.971324 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 -1.215278 -0.225130 0.002447 2 1 0 -1.269069 -0.864945 -0.880989 3 1 0 -2.074116 0.451948 0.000272 4 1 0 -1.266592 -0.857820 0.891024 5 6 0 0.081651 0.554952 -0.002513 6 1 0 0.133689 1.201962 -0.889838 7 1 0 0.138191 1.202210 0.884231 8 8 0 1.144723 -0.400330 -0.005297 9 1 0 1.981872 0.090354 0.038067 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7203829 9.4537055 8.1944345 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 81.7648832591 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) = -154.074283516 A.U. after 7 cycles Convg = 0.9325D-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 = 0.1622100087D-01 E2= -0.5380210415D-01 alpha-beta T2 = 0.1018565593D+00 E2= -0.3350700117D+00 beta-beta T2 = 0.1622100087D-01 E2= -0.5380210415D-01 ANorm= 0.1065034535D+01 E2 = -0.4426742200D+00 EUMP2 = -0.15451695773585D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.18D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.40D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.61D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=6.98D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.41D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.77D-08 Max=4.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=5.68D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-09 Max=1.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.47D-10 Max=2.79D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.30D-11 Max=3.71D-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 -0.000034169 0.000112048 0.000138987 2 1 0.000003327 -0.000001756 -0.000006387 3 1 0.000002157 -0.000000859 -0.000003366 4 1 -0.000003085 -0.000007241 0.000002422 5 6 0.000022453 -0.000078775 -0.000138314 6 1 0.000009733 -0.000005734 0.000003049 7 1 0.000004981 -0.000013231 -0.000000373 8 8 0.000021697 -0.000169527 -0.000215836 9 1 -0.000027094 0.000165074 0.000219819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219819 RMS 0.000088497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244000 RMS 0.000059419 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= -1.30D-07 DEPred=-1.14D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.85D-03 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00355 0.04731 0.05428 0.05704 0.05835 Eigenvalues --- 0.11679 0.12052 0.15542 0.15924 0.16685 Eigenvalues --- 0.18110 0.25734 0.33188 0.34151 0.34494 Eigenvalues --- 0.34657 0.35566 0.36322 0.40565 0.53233 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.20691 -0.21922 0.01231 Iteration 1 RMS(Cart)= 0.00023375 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06380 -0.00001 -0.00004 0.00002 -0.00002 2.06378 R2 2.06668 0.00000 -0.00001 0.00000 -0.00001 2.06667 R3 2.06361 0.00000 0.00001 -0.00001 0.00000 2.06361 R4 2.86004 0.00000 0.00001 0.00001 0.00002 2.86005 R5 2.07756 0.00000 0.00002 0.00000 0.00002 2.07758 R6 2.07737 0.00001 0.00002 0.00002 0.00004 2.07741 R7 2.70085 -0.00001 -0.00003 0.00000 -0.00003 2.70082 R8 1.83554 0.00000 -0.00001 0.00001 0.00000 1.83554 A1 1.89908 0.00000 0.00007 -0.00001 0.00006 1.89914 A2 1.89281 0.00000 0.00002 -0.00001 0.00001 1.89282 A3 1.91933 0.00000 -0.00003 0.00000 -0.00003 1.91930 A4 1.90013 0.00000 0.00002 -0.00007 -0.00005 1.90008 A5 1.93247 0.00000 -0.00002 0.00000 -0.00003 1.93244 A6 1.91938 0.00001 -0.00005 0.00008 0.00004 1.91941 A7 1.92468 -0.00010 0.00004 0.00002 0.00005 1.92473 A8 1.92294 0.00010 -0.00001 -0.00003 -0.00004 1.92290 A9 1.86804 0.00000 -0.00003 0.00002 -0.00001 1.86803 A10 1.87769 0.00000 -0.00004 -0.00003 -0.00008 1.87761 A11 1.93540 0.00000 -0.00002 0.00005 0.00002 1.93542 A12 1.93570 0.00000 0.00007 -0.00003 0.00005 1.93575 A13 1.87897 0.00000 0.00003 0.00000 0.00003 1.87901 D1 1.06893 -0.00002 0.00031 0.00024 0.00055 1.06948 D2 3.13908 -0.00002 0.00027 0.00020 0.00047 3.13955 D3 -1.03790 0.00004 0.00033 0.00016 0.00050 -1.03741 D4 -1.03036 -0.00002 0.00026 0.00025 0.00051 -1.02985 D5 1.03980 -0.00002 0.00022 0.00020 0.00043 1.04022 D6 -3.13719 0.00004 0.00029 0.00017 0.00046 -3.13674 D7 -3.13099 -0.00001 0.00028 0.00028 0.00057 -3.13043 D8 -1.06084 -0.00002 0.00025 0.00024 0.00048 -1.06036 D9 1.04536 0.00004 0.00031 0.00020 0.00051 1.04587 D10 -3.09127 -0.00024 0.00000 0.00000 0.00000 -3.09127 D11 1.09191 -0.00012 -0.00001 -0.00006 -0.00007 1.09183 D12 -0.99321 -0.00012 0.00001 -0.00004 -0.00003 -0.99324 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-5.804709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.092 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5135 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0993 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4292 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4502 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9694 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8695 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7222 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9721 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.276 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 110.1763 -DE/DX = 0.0001 ! ! A9 A(1,5,8) 107.0309 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5837 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.8902 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9074 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.6573 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.2452 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.8563 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.4675 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.0352 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.5759 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.7479 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3928 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.7817 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 59.8945 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) -177.1168 -DE/DX = -0.0002 ! ! D11 D(6,5,8,9) 62.5618 -DE/DX = -0.0001 ! ! D12 D(7,5,8,9) -56.9068 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02420949 RMS(Int)= 0.02120100 Iteration 2 RMS(Cart)= 0.00093426 RMS(Int)= 0.02118636 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.02118636 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.02118636 Iteration 1 RMS(Cart)= 0.01179239 RMS(Int)= 0.01030730 Iteration 2 RMS(Cart)= 0.00574758 RMS(Int)= 0.01152340 Iteration 3 RMS(Cart)= 0.00279973 RMS(Int)= 0.01284158 Iteration 4 RMS(Cart)= 0.00136351 RMS(Int)= 0.01360470 Iteration 5 RMS(Cart)= 0.00066399 RMS(Int)= 0.01399969 Iteration 6 RMS(Cart)= 0.00032333 RMS(Int)= 0.01419703 Iteration 7 RMS(Cart)= 0.00015745 RMS(Int)= 0.01429425 Iteration 8 RMS(Cart)= 0.00007667 RMS(Int)= 0.01434185 Iteration 9 RMS(Cart)= 0.00003733 RMS(Int)= 0.01436509 Iteration 10 RMS(Cart)= 0.00001818 RMS(Int)= 0.01437642 Iteration 11 RMS(Cart)= 0.00000885 RMS(Int)= 0.01438194 Iteration 12 RMS(Cart)= 0.00000431 RMS(Int)= 0.01438463 Iteration 13 RMS(Cart)= 0.00000210 RMS(Int)= 0.01438594 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.01438658 Iteration 15 RMS(Cart)= 0.00000050 RMS(Int)= 0.01438689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095002 -0.084193 -0.000440 2 1 0 -0.718889 0.728854 0.377057 3 1 0 -0.276299 -0.977559 0.603826 4 1 0 -0.384607 -0.291435 -1.032806 5 6 0 1.363996 0.314357 0.057166 6 1 0 1.744906 0.516246 1.068648 7 1 0 1.923818 -0.541972 -0.345415 8 8 0 1.514186 1.463755 -0.778880 9 1 0 2.465892 1.605948 -0.916155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092147 0.000000 3 H 1.093668 1.777401 0.000000 4 H 1.092062 1.772131 1.777937 0.000000 5 C 1.513550 2.147684 2.158344 2.147704 0.000000 6 H 2.211049 2.567837 2.555931 3.098917 1.099522 7 H 2.098619 3.020076 2.435428 2.421590 1.099441 8 O 2.364656 2.619712 3.328322 2.598189 1.429211 9 H 3.202076 3.547466 4.062568 3.426224 1.956971 6 7 8 9 6 H 0.000000 7 H 1.775221 0.000000 8 O 2.089106 2.092517 0.000000 9 H 2.376282 2.287607 0.972012 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 -1.213656 -0.226068 0.003581 2 1 0 -1.285915 -0.848941 -0.890618 3 1 0 -2.073506 0.449117 0.033450 4 1 0 -1.244235 -0.875774 0.880820 5 6 0 0.081607 0.556733 -0.015114 6 1 0 0.182024 1.257658 -0.856286 7 1 0 0.087954 1.146190 0.912932 8 8 0 1.144546 -0.398644 -0.022871 9 1 0 1.969608 0.076914 0.171869 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6161921 9.4689595 8.2079636 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 81.7816825016 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) = -154.072946699 A.U. after 11 cycles Convg = 0.2742D-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 = 0.1622889598D-01 E2= -0.5381925560D-01 alpha-beta T2 = 0.1019195949D+00 E2= -0.3351716088D+00 beta-beta T2 = 0.1622889598D-01 E2= -0.5381925560D-01 ANorm= 0.1065071541D+01 E2 = -0.4428101200D+00 EUMP2 = -0.15451575681891D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.37D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.32D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.57D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.64D-06 Max=4.00D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=7.02D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.17D-08 Max=4.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=9.05D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-09 Max=2.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.76D-10 Max=3.60D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.04D-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 -0.002378953 0.005326298 0.008072943 2 1 -0.001639035 -0.000360855 -0.000076066 3 1 -0.000155330 0.000134493 0.000244127 4 1 0.001603781 0.000430192 0.000214070 5 6 0.001932899 -0.007666936 -0.010803826 6 1 -0.005757982 -0.000947228 0.000918672 7 1 0.006017199 0.002128778 0.000877904 8 8 0.001117883 0.000399309 -0.000277640 9 1 -0.000740461 0.000555949 0.000829816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803826 RMS 0.003669726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008995246 RMS 0.002825271 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 --- 0.00356 0.04686 0.05444 0.05641 0.05857 Eigenvalues --- 0.11710 0.12072 0.15524 0.15938 0.16729 Eigenvalues --- 0.18104 0.25805 0.33200 0.34152 0.34481 Eigenvalues --- 0.34631 0.35572 0.36329 0.40594 0.53230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89076789D-03 EMin= 3.55814189D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03030283 RMS(Int)= 0.00097554 Iteration 2 RMS(Cart)= 0.00083058 RMS(Int)= 0.00052293 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00052293 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 0.00064 0.00000 0.00014 0.00014 2.06400 R2 2.06673 0.00005 0.00000 0.00025 0.00025 2.06698 R3 2.06370 -0.00071 0.00000 -0.00051 -0.00051 2.06319 R4 2.86020 0.00070 0.00000 -0.00001 -0.00001 2.86018 R5 2.07780 -0.00132 0.00000 -0.00017 -0.00017 2.07763 R6 2.07764 0.00108 0.00000 -0.00010 -0.00010 2.07754 R7 2.70082 0.00048 0.00000 0.00059 0.00059 2.70141 R8 1.83684 -0.00076 0.00000 -0.00133 -0.00133 1.83550 A1 1.89910 -0.00099 0.00000 -0.00174 -0.00174 1.89736 A2 1.89287 -0.00002 0.00000 -0.00025 -0.00025 1.89262 A3 1.91928 0.00268 0.00000 0.00119 0.00119 1.92048 A4 1.90005 0.00088 0.00000 0.00004 0.00004 1.90009 A5 1.93249 0.00014 0.00000 0.00007 0.00007 1.93256 A6 1.91940 -0.00268 0.00000 0.00064 0.00064 1.92004 A7 2.00128 -0.00900 0.00000 -0.07166 -0.07135 1.92993 A8 1.84606 0.00886 0.00000 0.07071 0.07089 1.91696 A9 1.86586 0.00115 0.00000 0.00518 0.00408 1.86994 A10 1.87912 -0.00050 0.00000 -0.00279 -0.00141 1.87771 A11 1.93270 0.00234 0.00000 0.00254 0.00147 1.93418 A12 1.93765 -0.00269 0.00000 -0.00070 -0.00195 1.93570 A13 1.87879 0.00022 0.00000 0.00027 0.00027 1.87906 D1 1.08440 -0.00049 0.00000 -0.00254 -0.00186 1.08254 D2 -3.13111 -0.00026 0.00000 0.00090 0.00016 -3.13095 D3 -1.06490 0.00161 0.00000 0.03783 0.03787 -1.02703 D4 -1.01491 -0.00108 0.00000 -0.00119 -0.00051 -1.01541 D5 1.05278 -0.00085 0.00000 0.00224 0.00151 1.05429 D6 3.11898 0.00102 0.00000 0.03918 0.03922 -3.12498 D7 -3.11547 -0.00052 0.00000 -0.00171 -0.00102 -3.11649 D8 -1.04779 -0.00029 0.00000 0.00173 0.00100 -1.04679 D9 1.01842 0.00158 0.00000 0.03866 0.03871 1.05713 D10 -2.91674 -0.00681 0.00000 0.00000 0.00000 -2.91674 D11 1.17516 0.00213 0.00000 0.08428 0.08441 1.25957 D12 -0.91126 0.00298 0.00000 0.08657 0.08649 -0.82478 Item Value Threshold Converged? Maximum Force 0.006164 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.103966 0.001800 NO RMS Displacement 0.030268 0.001200 NO Predicted change in Energy=-9.717782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096052 -0.082666 0.001811 2 1 0 -0.706988 0.740344 0.379116 3 1 0 -0.279771 -0.967313 0.618287 4 1 0 -0.401707 -0.297550 -1.024058 5 6 0 1.367920 0.299935 0.036676 6 1 0 1.692207 0.493610 1.069190 7 1 0 1.978834 -0.526456 -0.353861 8 8 0 1.516855 1.470220 -0.770655 9 1 0 2.466702 1.603876 -0.923505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092221 0.000000 3 H 1.093799 1.776460 0.000000 4 H 1.091791 1.771812 1.777849 0.000000 5 C 1.513544 2.148597 2.158489 2.147959 0.000000 6 H 2.160847 2.508628 2.495257 3.064653 1.099434 7 H 2.151419 3.058704 2.498144 2.483654 1.099389 8 O 2.368465 2.607713 3.331455 2.621089 1.429522 9 H 3.204425 3.537628 4.065864 3.442863 1.956919 6 7 8 9 6 H 0.000000 7 H 1.774193 0.000000 8 O 2.090346 2.091377 0.000000 9 H 2.409018 2.258500 0.971306 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 -1.215137 -0.226004 0.010269 2 1 0 -1.274475 -0.876818 -0.864868 3 1 0 -2.074700 0.450384 0.003454 4 1 0 -1.262055 -0.847529 0.906658 5 6 0 0.081206 0.554923 -0.011222 6 1 0 0.126852 1.203667 -0.897678 7 1 0 0.142442 1.200644 0.876444 8 8 0 1.146844 -0.397861 -0.023453 9 1 0 1.970769 0.079022 0.169331 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6921771 9.4418192 8.1935690 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 81.7494597249 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) = -154.074048937 A.U. after 10 cycles Convg = 0.5788D-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 = 0.1622211872D-01 E2= -0.5380168922D-01 alpha-beta T2 = 0.1018675196D+00 E2= -0.3350811950D+00 beta-beta T2 = 0.1622211872D-01 E2= -0.5380168922D-01 ANorm= 0.1065040730D+01 E2 = -0.4426845734D+00 EUMP2 = -0.15451673351056D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.17D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.59D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.58D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.64D-06 Max=3.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=6.55D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.44D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.52D-08 Max=5.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.90D-09 Max=2.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.08D-10 Max=3.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.23D-11 Max=2.64D-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 -0.000333024 0.000280353 0.000935577 2 1 0.000013038 0.000057507 -0.000003203 3 1 0.000019293 0.000073376 0.000067582 4 1 0.000084817 0.000084748 -0.000108462 5 6 0.000168115 -0.000892348 -0.000990904 6 1 -0.000155853 -0.000033129 -0.000045957 7 1 0.000097698 0.000263620 0.000161102 8 8 0.000296867 -0.000540720 -0.000945554 9 1 -0.000190950 0.000706592 0.000929817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990904 RMS 0.000460216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001239699 RMS 0.000321928 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= -9.77D-04 DEPred=-9.72D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.8873D-01 5.1294D-01 Trust test= 1.01D+00 RLast= 1.71D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.04696 0.05440 0.05707 0.05828 Eigenvalues --- 0.11692 0.12039 0.15527 0.15908 0.16654 Eigenvalues --- 0.18101 0.25733 0.33183 0.34149 0.34520 Eigenvalues --- 0.34651 0.35579 0.36322 0.40555 0.53217 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40054229D-06 EMin= 3.56227347D-03 Quartic linear search produced a step of 0.03615. Iteration 1 RMS(Cart)= 0.00192011 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 0.00003 0.00001 0.00006 0.00006 2.06406 R2 2.06698 -0.00002 0.00001 -0.00017 -0.00016 2.06682 R3 2.06319 0.00006 -0.00002 0.00024 0.00022 2.06341 R4 2.86018 0.00006 0.00000 0.00016 0.00016 2.86035 R5 2.07763 -0.00009 -0.00001 -0.00015 -0.00016 2.07747 R6 2.07754 -0.00020 0.00000 -0.00070 -0.00071 2.07684 R7 2.70141 0.00016 0.00002 0.00027 0.00030 2.70170 R8 1.83550 -0.00024 -0.00005 -0.00043 -0.00048 1.83503 A1 1.89736 0.00002 -0.00006 0.00028 0.00022 1.89757 A2 1.89262 0.00006 -0.00001 0.00001 0.00000 1.89263 A3 1.92048 -0.00005 0.00004 -0.00141 -0.00136 1.91911 A4 1.90009 0.00013 0.00000 0.00128 0.00128 1.90137 A5 1.93256 0.00001 0.00000 0.00018 0.00018 1.93275 A6 1.92004 -0.00017 0.00002 -0.00031 -0.00029 1.91975 A7 1.92993 -0.00072 -0.00258 0.00030 -0.00227 1.92766 A8 1.91696 0.00075 0.00256 0.00038 0.00295 1.91991 A9 1.86994 0.00013 0.00015 0.00019 0.00030 1.87024 A10 1.87771 -0.00004 -0.00005 -0.00049 -0.00049 1.87722 A11 1.93418 0.00001 0.00005 -0.00048 -0.00047 1.93371 A12 1.93570 -0.00013 -0.00007 0.00012 0.00000 1.93569 A13 1.87906 0.00020 0.00001 0.00092 0.00093 1.87999 D1 1.08254 -0.00007 -0.00007 0.00269 0.00265 1.08518 D2 -3.13095 -0.00010 0.00001 0.00251 0.00248 -3.12846 D3 -1.02703 0.00025 0.00137 0.00298 0.00435 -1.02268 D4 -1.01541 -0.00007 -0.00002 0.00314 0.00314 -1.01227 D5 1.05429 -0.00009 0.00005 0.00296 0.00298 1.05727 D6 -3.12498 0.00025 0.00142 0.00343 0.00485 -3.12013 D7 -3.11649 -0.00013 -0.00004 0.00163 0.00162 -3.11487 D8 -1.04679 -0.00015 0.00004 0.00145 0.00146 -1.04533 D9 1.05713 0.00020 0.00140 0.00192 0.00332 1.06045 D10 -2.91674 -0.00124 0.00000 0.00000 0.00000 -2.91674 D11 1.25957 -0.00045 0.00305 -0.00020 0.00285 1.26243 D12 -0.82478 -0.00033 0.00313 0.00065 0.00377 -0.82100 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.004228 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-1.884099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096256 -0.083165 0.001812 2 1 0 -0.705563 0.741778 0.377623 3 1 0 -0.280602 -0.966015 0.620524 4 1 0 -0.402100 -0.299074 -1.023911 5 6 0 1.367981 0.298849 0.035725 6 1 0 1.690801 0.491460 1.068810 7 1 0 1.980753 -0.525662 -0.354818 8 8 0 1.516821 1.470862 -0.769390 9 1 0 2.466164 1.604967 -0.923375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092254 0.000000 3 H 1.093714 1.776556 0.000000 4 H 1.091909 1.771936 1.778690 0.000000 5 C 1.513630 2.147711 2.158633 2.147912 0.000000 6 H 2.159225 2.506582 2.492313 3.063438 1.099352 7 H 2.153360 3.059276 2.501786 2.485360 1.099014 8 O 2.368918 2.605032 3.331811 2.622920 1.429678 9 H 3.204959 3.535186 4.066731 3.444186 1.957505 6 7 8 9 6 H 0.000000 7 H 1.773507 0.000000 8 O 2.090090 2.091223 0.000000 9 H 2.410371 2.257977 0.971055 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 -1.215426 -0.226057 0.010576 2 1 0 -1.271562 -0.879404 -0.862926 3 1 0 -2.075065 0.450035 -0.000878 4 1 0 -1.263455 -0.845250 0.908662 5 6 0 0.080996 0.554908 -0.010869 6 1 0 0.125044 1.201742 -0.898698 7 1 0 0.144360 1.202657 0.874704 8 8 0 1.147022 -0.397672 -0.023534 9 1 0 1.971086 0.078492 0.169162 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6984096 9.4395987 8.1919853 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 81.7472564778 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) = -154.074069017 A.U. after 8 cycles Convg = 0.9232D-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 = 0.1622097338D-01 E2= -0.5379935587D-01 alpha-beta T2 = 0.1018584659D+00 E2= -0.3350677117D+00 beta-beta T2 = 0.1622097338D-01 E2= -0.5379935587D-01 ANorm= 0.1065035404D+01 E2 = -0.4426664234D+00 EUMP2 = -0.15451673544073D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.17D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.59D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=1.58D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.64D-06 Max=3.98D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=6.53D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.44D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.52D-08 Max=5.23D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-09 Max=2.47D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.08D-10 Max=3.57D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.23D-11 Max=2.64D-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 -0.000142136 0.000389998 0.000575053 2 1 -0.000004700 0.000002450 -0.000001107 3 1 0.000003319 0.000007947 0.000010372 4 1 0.000003086 0.000019236 0.000007338 5 6 0.000171619 -0.000441493 -0.000581532 6 1 0.000005515 0.000005915 0.000005319 7 1 0.000004772 0.000005772 0.000002569 8 8 -0.000085801 -0.000639701 -0.000967592 9 1 0.000044326 0.000649877 0.000949579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967592 RMS 0.000372437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001035852 RMS 0.000251702 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= -1.93D-06 DEPred=-1.88D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 9.8873D-01 3.4535D-02 Trust test= 1.02D+00 RLast= 1.15D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00359 0.04591 0.05448 0.05726 0.05843 Eigenvalues --- 0.11664 0.12085 0.15487 0.15839 0.16662 Eigenvalues --- 0.18006 0.25760 0.33314 0.34112 0.34513 Eigenvalues --- 0.34602 0.35580 0.36320 0.40405 0.53072 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=-7.01435936D-08. DIIS coeffs: 1.02420 -0.02420 Iteration 1 RMS(Cart)= 0.00006681 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06406 0.00000 0.00000 0.00001 0.00001 2.06408 R2 2.06682 0.00000 0.00000 -0.00001 -0.00001 2.06681 R3 2.06341 -0.00001 0.00001 -0.00004 -0.00004 2.06337 R4 2.86035 0.00002 0.00000 0.00004 0.00005 2.86040 R5 2.07747 0.00001 0.00000 0.00003 0.00002 2.07750 R6 2.07684 0.00000 -0.00002 0.00001 -0.00001 2.07683 R7 2.70170 0.00001 0.00001 0.00003 0.00004 2.70174 R8 1.83503 -0.00002 -0.00001 -0.00002 -0.00003 1.83499 A1 1.89757 0.00000 0.00001 -0.00004 -0.00003 1.89754 A2 1.89263 0.00000 0.00000 -0.00008 -0.00008 1.89255 A3 1.91911 0.00000 -0.00003 0.00000 -0.00003 1.91908 A4 1.90137 0.00001 0.00003 0.00014 0.00017 1.90154 A5 1.93275 -0.00001 0.00000 -0.00001 -0.00001 1.93274 A6 1.91975 0.00000 -0.00001 -0.00001 -0.00002 1.91973 A7 1.92766 -0.00045 -0.00005 0.00007 0.00001 1.92767 A8 1.91991 0.00046 0.00007 0.00001 0.00008 1.91999 A9 1.87024 0.00000 0.00001 -0.00001 -0.00001 1.87023 A10 1.87722 0.00000 -0.00001 0.00000 -0.00001 1.87721 A11 1.93371 0.00001 -0.00001 -0.00003 -0.00005 1.93366 A12 1.93569 -0.00002 0.00000 -0.00002 -0.00002 1.93567 A13 1.87999 0.00002 0.00002 0.00005 0.00007 1.88006 D1 1.08518 -0.00008 0.00006 -0.00018 -0.00011 1.08507 D2 -3.12846 -0.00008 0.00006 -0.00013 -0.00007 -3.12853 D3 -1.02268 0.00017 0.00011 -0.00017 -0.00006 -1.02274 D4 -1.01227 -0.00008 0.00008 -0.00012 -0.00005 -1.01231 D5 1.05727 -0.00008 0.00007 -0.00008 0.00000 1.05727 D6 -3.12013 0.00017 0.00012 -0.00011 0.00001 -3.12012 D7 -3.11487 -0.00009 0.00004 -0.00028 -0.00024 -3.11511 D8 -1.04533 -0.00009 0.00004 -0.00023 -0.00020 -1.04553 D9 1.06045 0.00016 0.00008 -0.00027 -0.00019 1.06027 D10 -2.91674 -0.00104 0.00000 0.00000 0.00000 -2.91674 D11 1.26243 -0.00049 0.00007 -0.00005 0.00002 1.26244 D12 -0.82100 -0.00048 0.00009 -0.00002 0.00008 -0.82093 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.536322D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5136 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.099 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4297 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7228 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4396 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.957 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9404 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7383 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9934 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4467 -DE/DX = -0.0005 ! ! A8 A(1,5,7) 110.0027 -DE/DX = 0.0005 ! ! A9 A(1,5,8) 107.1569 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.557 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.7935 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9071 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.7156 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 62.1765 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) -179.2477 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -58.595 -DE/DX = 0.0002 ! ! D4 D(3,1,5,6) -57.9987 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 60.5771 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -178.7702 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) -178.4691 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -59.8932 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 60.7594 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) -167.1169 -DE/DX = -0.001 ! ! D11 D(6,5,8,9) 72.3316 -DE/DX = -0.0005 ! ! D12 D(7,5,8,9) -47.04 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02423900 RMS(Int)= 0.02120397 Iteration 2 RMS(Cart)= 0.00092654 RMS(Int)= 0.02118939 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.02118939 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.02118939 Iteration 1 RMS(Cart)= 0.01183988 RMS(Int)= 0.01031181 Iteration 2 RMS(Cart)= 0.00577917 RMS(Int)= 0.01152849 Iteration 3 RMS(Cart)= 0.00281756 RMS(Int)= 0.01284774 Iteration 4 RMS(Cart)= 0.00137300 RMS(Int)= 0.01361175 Iteration 5 RMS(Cart)= 0.00066892 RMS(Int)= 0.01400734 Iteration 6 RMS(Cart)= 0.00032586 RMS(Int)= 0.01420505 Iteration 7 RMS(Cart)= 0.00015873 RMS(Int)= 0.01430249 Iteration 8 RMS(Cart)= 0.00007732 RMS(Int)= 0.01435021 Iteration 9 RMS(Cart)= 0.00003766 RMS(Int)= 0.01437352 Iteration 10 RMS(Cart)= 0.00001835 RMS(Int)= 0.01438488 Iteration 11 RMS(Cart)= 0.00000894 RMS(Int)= 0.01439043 Iteration 12 RMS(Cart)= 0.00000435 RMS(Int)= 0.01439312 Iteration 13 RMS(Cart)= 0.00000212 RMS(Int)= 0.01439444 Iteration 14 RMS(Cart)= 0.00000103 RMS(Int)= 0.01439508 Iteration 15 RMS(Cart)= 0.00000050 RMS(Int)= 0.01439539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091924 -0.083044 -0.003222 2 1 0 -0.725463 0.722635 0.374434 3 1 0 -0.275910 -0.982352 0.591474 4 1 0 -0.367626 -0.281635 -1.040951 5 6 0 1.363887 0.323918 0.076668 6 1 0 1.737805 0.503772 1.094844 7 1 0 1.930285 -0.519804 -0.342162 8 8 0 1.516068 1.494438 -0.730029 9 1 0 2.450878 1.556074 -0.988056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092298 0.000000 3 H 1.093741 1.776566 0.000000 4 H 1.091940 1.771982 1.778828 0.000000 5 C 1.513732 2.147794 2.158773 2.148000 0.000000 6 H 2.213144 2.575768 2.552840 3.100214 1.099475 7 H 2.096418 3.018304 2.439861 2.413592 1.099133 8 O 2.366926 2.615335 3.330473 2.607569 1.429698 9 H 3.181579 3.555297 4.046467 3.365106 1.957906 6 7 8 9 6 H 0.000000 7 H 1.774751 0.000000 8 O 2.088240 2.092652 0.000000 9 H 2.440140 2.235501 0.971724 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212691 -0.228359 0.010653 2 1 0 -1.285821 -0.862638 -0.875607 3 1 0 -2.074601 0.444614 0.032746 4 1 0 -1.238940 -0.867303 0.895749 5 6 0 0.080511 0.557737 -0.021974 6 1 0 0.172589 1.260437 -0.862556 7 1 0 0.092847 1.145569 0.906678 8 8 0 1.147921 -0.393216 -0.041029 9 1 0 1.943638 0.048780 0.299149 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5040423 9.4594895 8.2151911 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 81.7704126370 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) = -154.072471854 A.U. after 11 cycles Convg = 0.3062D-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 = 0.1622886984D-01 E2= -0.5381726374D-01 alpha-beta T2 = 0.1019233132D+00 E2= -0.3351751924D+00 beta-beta T2 = 0.1622886984D-01 E2= -0.5381726374D-01 ANorm= 0.1065073262D+01 E2 = -0.4428097199D+00 EUMP2 = -0.15451528157377D+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=5.21D-03 Max=3.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.33D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.42D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.69D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.16D-07 Max=1.58D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.98D-08 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.10D-09 Max=2.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.26D-10 Max=3.53D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.28D-11 Max=2.48D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002704073 0.005155917 0.008798829 2 1 -0.001594740 -0.000374859 -0.000113899 3 1 -0.000257470 0.000036680 0.000233578 4 1 0.001583357 0.000434580 0.000242495 5 6 0.001988711 -0.007845600 -0.011401353 6 1 -0.005781447 -0.000927724 0.000718916 7 1 0.006016512 0.002221760 0.001049144 8 8 0.001372651 0.000239420 -0.001055921 9 1 -0.000623501 0.001059826 0.001528210 ------------------------------------------------------------------- Cartesian Forces: Max 0.011401353 RMS 0.003831302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009435600 RMS 0.002951270 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 --- 0.00359 0.04536 0.05467 0.05669 0.05870 Eigenvalues --- 0.11680 0.12118 0.15466 0.15855 0.16699 Eigenvalues --- 0.18021 0.25812 0.33326 0.34109 0.34508 Eigenvalues --- 0.34570 0.35587 0.36327 0.40427 0.53070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93897899D-03 EMin= 3.59173625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03047299 RMS(Int)= 0.00101823 Iteration 2 RMS(Cart)= 0.00086481 RMS(Int)= 0.00054550 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00054550 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00061 0.00000 0.00041 0.00041 2.06456 R2 2.06687 0.00014 0.00000 0.00014 0.00014 2.06701 R3 2.06347 -0.00071 0.00000 -0.00100 -0.00100 2.06247 R4 2.86054 0.00096 0.00000 0.00136 0.00136 2.86190 R5 2.07771 -0.00145 0.00000 -0.00027 -0.00027 2.07743 R6 2.07706 0.00100 0.00000 -0.00102 -0.00102 2.07604 R7 2.70174 0.00088 0.00000 0.00205 0.00205 2.70379 R8 1.83629 -0.00094 0.00000 -0.00266 -0.00266 1.83363 A1 1.89750 -0.00101 0.00000 -0.00210 -0.00210 1.89540 A2 1.89260 -0.00002 0.00000 -0.00168 -0.00168 1.89092 A3 1.91906 0.00261 0.00000 -0.00022 -0.00022 1.91883 A4 1.90151 0.00081 0.00000 0.00374 0.00374 1.90525 A5 1.93279 0.00029 0.00000 0.00063 0.00063 1.93342 A6 1.91971 -0.00268 0.00000 -0.00040 -0.00040 1.91931 A7 2.00416 -0.00944 0.00000 -0.07184 -0.07152 1.93264 A8 1.84327 0.00906 0.00000 0.07225 0.07242 1.91568 A9 1.86785 0.00186 0.00000 0.00762 0.00647 1.87432 A10 1.87884 -0.00049 0.00000 -0.00255 -0.00113 1.87771 A11 1.93092 0.00204 0.00000 -0.00021 -0.00124 1.92969 A12 1.93758 -0.00288 0.00000 -0.00182 -0.00322 1.93435 A13 1.87985 0.00043 0.00000 0.00343 0.00343 1.88328 D1 1.10008 -0.00052 0.00000 -0.00935 -0.00867 1.09141 D2 -3.11602 -0.00034 0.00000 -0.00439 -0.00518 -3.12120 D3 -1.05034 0.00176 0.00000 0.03322 0.03333 -1.01700 D4 -0.99727 -0.00114 0.00000 -0.00699 -0.00631 -1.00358 D5 1.06981 -0.00096 0.00000 -0.00203 -0.00282 1.06699 D6 3.13549 0.00114 0.00000 0.03558 0.03569 -3.11200 D7 -3.10006 -0.00058 0.00000 -0.01181 -0.01113 -3.11119 D8 -1.03298 -0.00041 0.00000 -0.00684 -0.00764 -1.04061 D9 1.03271 0.00170 0.00000 0.03077 0.03087 1.06358 D10 -2.74221 -0.00751 0.00000 0.00000 0.00000 -2.74220 D11 1.34588 0.00169 0.00000 0.08471 0.08482 1.43070 D12 -0.73897 0.00283 0.00000 0.08923 0.08911 -0.64986 Item Value Threshold Converged? Maximum Force 0.006342 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.106432 0.001800 NO RMS Displacement 0.030418 0.001200 NO Predicted change in Energy=-9.969559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093832 -0.083104 -0.000868 2 1 0 -0.713369 0.732360 0.379638 3 1 0 -0.280388 -0.974743 0.604614 4 1 0 -0.385968 -0.283497 -1.033183 5 6 0 1.367914 0.308824 0.056185 6 1 0 1.683711 0.483636 1.094567 7 1 0 1.986606 -0.504851 -0.346379 8 8 0 1.522341 1.498755 -0.723144 9 1 0 2.450986 1.556621 -0.998429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092517 0.000000 3 H 1.093815 1.775468 0.000000 4 H 1.091410 1.770656 1.780828 0.000000 5 C 1.514452 2.148429 2.159912 2.147946 0.000000 6 H 2.163523 2.513758 2.494917 3.065842 1.099329 7 H 2.150691 3.057394 2.502888 2.479880 1.098592 8 O 2.374022 2.608043 3.336310 2.629485 1.430782 9 H 3.187464 3.548467 4.054374 3.381649 1.960166 6 7 8 9 6 H 0.000000 7 H 1.773465 0.000000 8 O 2.088201 2.090917 0.000000 9 H 2.473993 2.211444 0.970315 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 -1.215913 -0.228068 0.017691 2 1 0 -1.277369 -0.885902 -0.852408 3 1 0 -2.077360 0.445895 0.007021 4 1 0 -1.254341 -0.844380 0.917612 5 6 0 0.079631 0.555438 -0.017641 6 1 0 0.117867 1.204463 -0.904111 7 1 0 0.147959 1.200371 0.869094 8 8 0 1.151713 -0.391768 -0.041678 9 1 0 1.947232 0.049473 0.295915 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6280703 9.4108879 8.1865973 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 81.7053288573 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) = -154.073643986 A.U. after 10 cycles Convg = 0.6562D-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 = 0.1622006575D-01 E2= -0.5379063319D-01 alpha-beta T2 = 0.1018620785D+00 E2= -0.3350565911D+00 beta-beta T2 = 0.1622006575D-01 E2= -0.5379063319D-01 ANorm= 0.1065036248D+01 E2 = -0.4426378575D+00 EUMP2 = -0.15451628184341D+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=5.21D-03 Max=3.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.27D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=2.60D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.51D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-06 Max=3.77D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=5.77D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.22D-07 Max=1.96D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.22D-08 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.25D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.14D-09 Max=2.21D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.32D-10 Max=4.12D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.54D-11 Max=2.66D-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 -0.000043677 0.001197000 0.001579938 2 1 0.000041136 -0.000012613 -0.000015724 3 1 -0.000026230 -0.000097475 -0.000143367 4 1 -0.000019022 -0.000288069 -0.000192698 5 6 0.000321902 -0.000767406 -0.001406512 6 1 -0.000219880 -0.000152543 -0.000166503 7 1 0.000160749 0.000042298 0.000204656 8 8 -0.000718313 -0.000729833 -0.001329513 9 1 0.000503335 0.000808642 0.001469722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579938 RMS 0.000688731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001776349 RMS 0.000448715 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= -1.00D-03 DEPred=-9.97D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.8873D-01 5.1324D-01 Trust test= 1.00D+00 RLast= 1.71D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.04625 0.05414 0.05669 0.05832 Eigenvalues --- 0.11678 0.12078 0.15481 0.15880 0.16696 Eigenvalues --- 0.18003 0.25748 0.33298 0.34116 0.34497 Eigenvalues --- 0.34631 0.35585 0.36321 0.40439 0.53085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56164458D-06 EMin= 3.58820949D-03 Quartic linear search produced a step of 0.03572. Iteration 1 RMS(Cart)= 0.00265266 RMS(Int)= 0.00002093 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00002034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002034 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 -0.00004 0.00001 -0.00023 -0.00021 2.06434 R2 2.06701 0.00000 0.00000 0.00005 0.00006 2.06707 R3 2.06247 0.00024 -0.00004 0.00084 0.00081 2.06327 R4 2.86190 -0.00021 0.00005 -0.00081 -0.00076 2.86114 R5 2.07743 -0.00024 -0.00001 -0.00050 -0.00051 2.07692 R6 2.07604 -0.00002 -0.00004 -0.00015 -0.00018 2.07586 R7 2.70379 -0.00003 0.00007 -0.00021 -0.00014 2.70365 R8 1.83363 0.00011 -0.00010 0.00025 0.00016 1.83379 A1 1.89540 0.00003 -0.00007 0.00096 0.00089 1.89629 A2 1.89092 0.00007 -0.00006 0.00113 0.00107 1.89200 A3 1.91883 0.00000 -0.00001 -0.00029 -0.00029 1.91854 A4 1.90525 -0.00015 0.00013 -0.00239 -0.00226 1.90300 A5 1.93342 0.00006 0.00002 -0.00010 -0.00007 1.93334 A6 1.91931 -0.00001 -0.00001 0.00069 0.00068 1.91999 A7 1.93264 -0.00100 -0.00255 -0.00037 -0.00291 1.92973 A8 1.91568 0.00092 0.00259 -0.00012 0.00247 1.91815 A9 1.87432 0.00010 0.00023 0.00054 0.00073 1.87505 A10 1.87771 -0.00006 -0.00004 -0.00125 -0.00124 1.87647 A11 1.92969 0.00007 -0.00004 -0.00008 -0.00016 1.92952 A12 1.93435 -0.00002 -0.00012 0.00130 0.00113 1.93548 A13 1.88328 -0.00021 0.00012 -0.00108 -0.00096 1.88233 D1 1.09141 -0.00010 -0.00031 0.00500 0.00471 1.09613 D2 -3.12120 -0.00021 -0.00018 0.00315 0.00293 -3.11827 D3 -1.01700 0.00035 0.00119 0.00498 0.00617 -1.01083 D4 -1.00358 -0.00017 -0.00023 0.00405 0.00385 -0.99974 D5 1.06699 -0.00028 -0.00010 0.00220 0.00207 1.06906 D6 -3.11200 0.00028 0.00127 0.00403 0.00531 -3.10670 D7 -3.11119 -0.00001 -0.00040 0.00664 0.00627 -3.10491 D8 -1.04061 -0.00012 -0.00027 0.00479 0.00449 -1.03612 D9 1.06358 0.00044 0.00110 0.00662 0.00773 1.07131 D10 -2.74220 -0.00178 0.00000 0.00000 0.00000 -2.74220 D11 1.43070 -0.00066 0.00303 0.00016 0.00319 1.43389 D12 -0.64986 -0.00061 0.00318 0.00094 0.00412 -0.64574 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.007887 0.001800 NO RMS Displacement 0.002653 0.001200 NO Predicted change in Energy=-2.983732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093768 -0.082634 -0.000741 2 1 0 -0.712289 0.734478 0.377553 3 1 0 -0.280494 -0.972876 0.606793 4 1 0 -0.386786 -0.287671 -1.032347 5 6 0 1.367880 0.308353 0.054638 6 1 0 1.682344 0.480639 1.093560 7 1 0 1.987838 -0.504200 -0.347981 8 8 0 1.522365 1.500477 -0.721186 9 1 0 2.450911 1.557433 -0.997288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092404 0.000000 3 H 1.093844 1.775966 0.000000 4 H 1.091838 1.771598 1.779770 0.000000 5 C 1.514051 2.147780 2.159527 2.148402 0.000000 6 H 2.160867 2.512243 2.490458 3.064486 1.099058 7 H 2.152063 3.058007 2.505310 2.480742 1.098496 8 O 2.374272 2.605314 3.336361 2.634227 1.430709 9 H 3.187212 3.545882 4.054148 3.384991 1.959517 6 7 8 9 6 H 0.000000 7 H 1.772364 0.000000 8 O 2.087814 2.091573 0.000000 9 H 2.474233 2.210513 0.970399 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 -1.215838 -0.228090 0.017699 2 1 0 -1.274202 -0.890450 -0.849030 3 1 0 -2.077161 0.445968 0.001440 4 1 0 -1.258643 -0.838807 0.921746 5 6 0 0.079532 0.554930 -0.017623 6 1 0 0.115729 1.201500 -0.905636 7 1 0 0.148791 1.203287 0.866419 8 8 0 1.152053 -0.391673 -0.041461 9 1 0 1.946899 0.050841 0.296291 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6500709 9.4091132 8.1864639 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 81.7089314840 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) = -154.073641158 A.U. after 9 cycles Convg = 0.2149D-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 = 0.1622046840D-01 E2= -0.5379267586D-01 alpha-beta T2 = 0.1018596634D+00 E2= -0.3350584661D+00 beta-beta T2 = 0.1622046840D-01 E2= -0.5379267586D-01 ANorm= 0.1065035492D+01 E2 = -0.4426438178D+00 EUMP2 = -0.15451628497543D+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=5.21D-03 Max=3.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.27D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=2.61D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.51D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-06 Max=3.76D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=5.73D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-07 Max=1.97D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.22D-08 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.25D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.14D-09 Max=2.20D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.33D-10 Max=4.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.56D-11 Max=2.67D-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 -0.000181195 0.000669590 0.000914410 2 1 -0.000006352 -0.000016580 -0.000010221 3 1 -0.000015560 -0.000012552 -0.000014486 4 1 -0.000017755 -0.000031598 0.000015804 5 6 0.000329358 -0.000588456 -0.000891190 6 1 0.000009434 -0.000016486 0.000005923 7 1 0.000019461 -0.000010519 -0.000008018 8 8 -0.000551932 -0.000879795 -0.001452028 9 1 0.000414540 0.000886395 0.001439806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452028 RMS 0.000570493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001559825 RMS 0.000379262 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= -3.13D-06 DEPred=-2.98D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 9.8873D-01 5.1143D-02 Trust test= 1.05D+00 RLast= 1.70D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00346 0.04750 0.05211 0.05658 0.05848 Eigenvalues --- 0.11673 0.12001 0.15464 0.15866 0.16731 Eigenvalues --- 0.17948 0.25738 0.33529 0.34104 0.34415 Eigenvalues --- 0.34828 0.35583 0.36349 0.40500 0.52988 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=-1.68556052D-07. DIIS coeffs: 1.05372 -0.05372 Iteration 1 RMS(Cart)= 0.00042757 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06434 -0.00001 -0.00001 -0.00003 -0.00004 2.06430 R2 2.06707 0.00000 0.00000 0.00002 0.00002 2.06709 R3 2.06327 0.00000 0.00004 -0.00004 0.00000 2.06327 R4 2.86114 0.00002 -0.00004 0.00006 0.00002 2.86116 R5 2.07692 0.00001 -0.00003 0.00005 0.00002 2.07694 R6 2.07586 0.00002 -0.00001 0.00007 0.00006 2.07592 R7 2.70365 0.00000 -0.00001 0.00000 -0.00001 2.70364 R8 1.83379 0.00004 0.00001 0.00006 0.00007 1.83386 A1 1.89629 -0.00001 0.00005 -0.00004 0.00001 1.89630 A2 1.89200 -0.00002 0.00006 -0.00004 0.00001 1.89201 A3 1.91854 0.00002 -0.00002 0.00013 0.00012 1.91865 A4 1.90300 -0.00004 -0.00012 -0.00027 -0.00039 1.90261 A5 1.93334 0.00001 0.00000 0.00003 0.00003 1.93337 A6 1.91999 0.00003 0.00004 0.00018 0.00022 1.92021 A7 1.92973 -0.00069 -0.00016 0.00012 -0.00003 1.92970 A8 1.91815 0.00068 0.00013 -0.00010 0.00003 1.91819 A9 1.87505 0.00002 0.00004 0.00005 0.00009 1.87514 A10 1.87647 -0.00001 -0.00007 -0.00006 -0.00013 1.87634 A11 1.92952 0.00002 -0.00001 0.00008 0.00008 1.92960 A12 1.93548 -0.00003 0.00006 -0.00010 -0.00004 1.93544 A13 1.88233 -0.00002 -0.00005 -0.00003 -0.00008 1.88224 D1 1.09613 -0.00012 0.00025 0.00070 0.00096 1.09708 D2 -3.11827 -0.00012 0.00016 0.00064 0.00080 -3.11747 D3 -1.01083 0.00025 0.00033 0.00050 0.00083 -1.01000 D4 -0.99974 -0.00012 0.00021 0.00065 0.00085 -0.99888 D5 1.06906 -0.00013 0.00011 0.00058 0.00070 1.06975 D6 -3.10670 0.00024 0.00029 0.00044 0.00072 -3.10597 D7 -3.10491 -0.00011 0.00034 0.00084 0.00118 -3.10373 D8 -1.03612 -0.00011 0.00024 0.00078 0.00102 -1.03510 D9 1.07131 0.00026 0.00042 0.00064 0.00105 1.07236 D10 -2.74220 -0.00156 0.00000 0.00000 0.00000 -2.74221 D11 1.43389 -0.00075 0.00017 -0.00023 -0.00006 1.43383 D12 -0.64574 -0.00073 0.00022 -0.00015 0.00008 -0.64567 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-3.971850D-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) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5141 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0985 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4307 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6494 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4034 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9242 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0336 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7723 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0071 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5653 -DE/DX = -0.0007 ! ! A8 A(1,5,7) 109.902 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 107.4325 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.514 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.5536 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.8949 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.8493 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 62.8034 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) -178.6634 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -57.9164 -DE/DX = 0.0002 ! ! D4 D(3,1,5,6) -57.2807 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 61.2524 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -178.0005 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) -177.8985 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -59.3654 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 61.3817 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) -157.1167 -DE/DX = -0.0016 ! ! D11 D(6,5,8,9) 82.156 -DE/DX = -0.0007 ! ! D12 D(7,5,8,9) -36.9982 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02430220 RMS(Int)= 0.02120959 Iteration 2 RMS(Cart)= 0.00091054 RMS(Int)= 0.02119512 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.02119512 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.02119512 Iteration 1 RMS(Cart)= 0.01190435 RMS(Int)= 0.01032070 Iteration 2 RMS(Cart)= 0.00581969 RMS(Int)= 0.01153847 Iteration 3 RMS(Cart)= 0.00284022 RMS(Int)= 0.01285973 Iteration 4 RMS(Cart)= 0.00138512 RMS(Int)= 0.01362541 Iteration 5 RMS(Cart)= 0.00067528 RMS(Int)= 0.01402211 Iteration 6 RMS(Cart)= 0.00032916 RMS(Int)= 0.01422049 Iteration 7 RMS(Cart)= 0.00016044 RMS(Int)= 0.01431831 Iteration 8 RMS(Cart)= 0.00007820 RMS(Int)= 0.01436625 Iteration 9 RMS(Cart)= 0.00003811 RMS(Int)= 0.01438968 Iteration 10 RMS(Cart)= 0.00001857 RMS(Int)= 0.01440111 Iteration 11 RMS(Cart)= 0.00000905 RMS(Int)= 0.01440669 Iteration 12 RMS(Cart)= 0.00000441 RMS(Int)= 0.01440940 Iteration 13 RMS(Cart)= 0.00000215 RMS(Int)= 0.01441073 Iteration 14 RMS(Cart)= 0.00000105 RMS(Int)= 0.01441137 Iteration 15 RMS(Cart)= 0.00000051 RMS(Int)= 0.01441169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087734 -0.080967 -0.006629 2 1 0 -0.729159 0.718529 0.371185 3 1 0 -0.276612 -0.986404 0.577406 4 1 0 -0.349834 -0.269421 -1.049707 5 6 0 1.365596 0.331154 0.096321 6 1 0 1.730633 0.490815 1.120748 7 1 0 1.938539 -0.501356 -0.334613 8 8 0 1.526185 1.521141 -0.681534 9 1 0 2.420386 1.510509 -1.060177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092412 0.000000 3 H 1.093886 1.775985 0.000000 4 H 1.091890 1.771685 1.779585 0.000000 5 C 1.514138 2.147932 2.159687 2.148667 0.000000 6 H 2.214582 2.581526 2.550770 3.101157 1.099178 7 H 2.095253 3.017099 2.444166 2.408694 1.098654 8 O 2.372126 2.615144 3.335084 2.619372 1.430705 9 H 3.151734 3.549037 4.023686 3.292777 1.959834 6 7 8 9 6 H 0.000000 7 H 1.773614 0.000000 8 O 2.086047 2.093056 0.000000 9 H 2.504391 2.192309 0.971123 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 -1.212044 -0.231603 0.015843 2 1 0 -1.285172 -0.872441 -0.865828 3 1 0 -2.076717 0.438168 0.034107 4 1 0 -1.233810 -0.864831 0.905096 5 6 0 0.078757 0.558763 -0.026205 6 1 0 0.162867 1.264720 -0.864502 7 1 0 0.095869 1.143590 0.903701 8 8 0 1.153974 -0.384512 -0.058692 9 1 0 1.904896 0.003928 0.419129 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3791396 9.4337629 8.2179118 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 81.7381302727 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) = -154.071887240 A.U. after 11 cycles Convg = 0.3205D-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 = 0.1622838338D-01 E2= -0.5381135194D-01 alpha-beta T2 = 0.1019259690D+00 E2= -0.3351707776D+00 beta-beta T2 = 0.1622838338D-01 E2= -0.5381135194D-01 ANorm= 0.1065074052D+01 E2 = -0.4427934815D+00 EUMP2 = -0.15451468072106D+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=5.22D-03 Max=3.18D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.25D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.20D-04 Max=2.55D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.71D-05 Max=1.43D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.71D-06 Max=3.57D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=5.83D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=1.99D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.44D-08 Max=6.77D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.25D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.20D-09 Max=2.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.36D-10 Max=3.91D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.44D-11 Max=2.50D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002959880 0.004930274 0.009334027 2 1 -0.001541008 -0.000388595 -0.000152779 3 1 -0.000344949 -0.000063968 0.000190567 4 1 0.001543017 0.000414507 0.000259382 5 6 0.002064735 -0.007879878 -0.011929290 6 1 -0.005822473 -0.000831830 0.000507770 7 1 0.006046029 0.002261725 0.001240220 8 8 0.001315062 0.000312951 -0.001373831 9 1 -0.000300532 0.001244814 0.001923932 ------------------------------------------------------------------- Cartesian Forces: Max 0.011929290 RMS 0.003950151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009704740 RMS 0.003034108 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 --- 0.00346 0.04674 0.05236 0.05574 0.05864 Eigenvalues --- 0.11694 0.12016 0.15446 0.15881 0.16765 Eigenvalues --- 0.17960 0.25795 0.33543 0.34102 0.34414 Eigenvalues --- 0.34794 0.35589 0.36354 0.40521 0.52987 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99125150D-03 EMin= 3.46041328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03109892 RMS(Int)= 0.00102835 Iteration 2 RMS(Cart)= 0.00086576 RMS(Int)= 0.00056708 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00056708 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 0.00057 0.00000 -0.00032 -0.00032 2.06404 R2 2.06714 0.00021 0.00000 0.00062 0.00062 2.06777 R3 2.06337 -0.00069 0.00000 -0.00049 -0.00049 2.06289 R4 2.86131 0.00118 0.00000 0.00145 0.00145 2.86275 R5 2.07715 -0.00158 0.00000 -0.00065 -0.00065 2.07649 R6 2.07616 0.00095 0.00000 -0.00043 -0.00043 2.07573 R7 2.70364 0.00111 0.00000 0.00207 0.00207 2.70571 R8 1.83516 -0.00104 0.00000 -0.00185 -0.00185 1.83330 A1 1.89626 -0.00102 0.00000 -0.00147 -0.00147 1.89479 A2 1.89206 -0.00002 0.00000 -0.00102 -0.00102 1.89104 A3 1.91864 0.00254 0.00000 0.00141 0.00140 1.92004 A4 1.90258 0.00072 0.00000 -0.00296 -0.00296 1.89963 A5 1.93341 0.00042 0.00000 0.00144 0.00144 1.93485 A6 1.92019 -0.00265 0.00000 0.00246 0.00246 1.92265 A7 2.00608 -0.00970 0.00000 -0.07302 -0.07264 1.93343 A8 1.84173 0.00914 0.00000 0.07230 0.07239 1.91412 A9 1.87251 0.00249 0.00000 0.01122 0.01003 1.88254 A10 1.87805 -0.00046 0.00000 -0.00390 -0.00245 1.87560 A11 1.92690 0.00173 0.00000 -0.00124 -0.00214 1.92476 A12 1.93743 -0.00305 0.00000 -0.00196 -0.00356 1.93387 A13 1.88203 0.00053 0.00000 0.00240 0.00240 1.88443 D1 1.11219 -0.00055 0.00000 -0.00490 -0.00425 1.10795 D2 -3.10484 -0.00042 0.00000 -0.00207 -0.00292 -3.10776 D3 -1.03784 0.00188 0.00000 0.03755 0.03775 -1.00009 D4 -0.98374 -0.00119 0.00000 -0.00490 -0.00425 -0.98799 D5 1.08241 -0.00106 0.00000 -0.00208 -0.00293 1.07948 D6 -3.13377 0.00123 0.00000 0.03755 0.03775 -3.09603 D7 -3.08858 -0.00063 0.00000 -0.00375 -0.00310 -3.09168 D8 -1.02243 -0.00050 0.00000 -0.00093 -0.00178 -1.02421 D9 1.04457 0.00180 0.00000 0.03870 0.03890 1.08346 D10 -2.56767 -0.00786 0.00000 0.00000 0.00000 -2.56767 D11 1.51745 0.00144 0.00000 0.08450 0.08461 1.60206 D12 -0.56370 0.00285 0.00000 0.09144 0.09130 -0.47240 Item Value Threshold Converged? Maximum Force 0.006524 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.105462 0.001800 NO RMS Displacement 0.031025 0.001200 NO Predicted change in Energy=-1.021016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089954 -0.080265 -0.003866 2 1 0 -0.718346 0.728943 0.374686 3 1 0 -0.281836 -0.978009 0.591571 4 1 0 -0.371129 -0.277726 -1.040018 5 6 0 1.369827 0.317051 0.074337 6 1 0 1.677064 0.468991 1.118345 7 1 0 1.994347 -0.486231 -0.339497 8 8 0 1.536325 1.526883 -0.673080 9 1 0 2.421700 1.514364 -1.069478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092244 0.000000 3 H 1.094216 1.775181 0.000000 4 H 1.091632 1.770686 1.777766 0.000000 5 C 1.514904 2.149495 2.161643 2.150924 0.000000 6 H 2.164115 2.521625 2.491704 3.067770 1.098833 7 H 2.149830 3.057027 2.507936 2.475819 1.098429 8 O 2.382342 2.611142 3.343581 2.651346 1.431798 9 H 3.160185 3.544345 4.034862 3.318485 1.961710 6 7 8 9 6 H 0.000000 7 H 1.771559 0.000000 8 O 2.085221 2.091337 0.000000 9 H 2.536504 2.172068 0.970142 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 -1.216447 -0.230649 0.022392 2 1 0 -1.278083 -0.899010 -0.839287 3 1 0 -2.080276 0.440772 0.004951 4 1 0 -1.258374 -0.835526 0.930151 5 6 0 0.078188 0.554752 -0.022320 6 1 0 0.108711 1.205943 -0.906883 7 1 0 0.150442 1.199312 0.864172 8 8 0 1.159639 -0.382895 -0.058775 9 1 0 1.910023 0.007049 0.416665 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5917910 9.3609602 8.1754748 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 81.6444488326 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) = -154.073079880 A.U. after 10 cycles Convg = 0.7729D-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 = 0.1622143889D-01 E2= -0.5378493007D-01 alpha-beta T2 = 0.1018808159D+00 E2= -0.3350679165D+00 beta-beta T2 = 0.1622143889D-01 E2= -0.5378493007D-01 ANorm= 0.1065046334D+01 E2 = -0.4426377766D+00 EUMP2 = -0.15451571765630D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.23D-03 Max=3.10D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.15D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.22D-04 Max=2.65D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=1.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-06 Max=3.44D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=6.19D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.30D-07 Max=2.21D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.53D-08 Max=7.02D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.18D-09 Max=2.10D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.42D-10 Max=4.31D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.81D-11 Max=2.64D-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 -0.000418561 0.000378633 0.001466459 2 1 0.000014488 0.000176108 0.000070177 3 1 0.000153785 0.000116107 0.000145493 4 1 0.000177235 0.000203220 -0.000279057 5 6 0.000474853 -0.001418689 -0.001747262 6 1 -0.000264197 0.000097711 -0.000210994 7 1 0.000076804 0.000195088 0.000347287 8 8 -0.000509299 -0.000623532 -0.001497512 9 1 0.000294892 0.000875353 0.001705409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747262 RMS 0.000744012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001968170 RMS 0.000511040 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= -1.04D-03 DEPred=-1.02D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 9.8873D-01 5.2482D-01 Trust test= 1.02D+00 RLast= 1.75D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.04571 0.05234 0.05637 0.05820 Eigenvalues --- 0.11697 0.12165 0.15383 0.15875 0.16745 Eigenvalues --- 0.17952 0.25724 0.33490 0.34100 0.34435 Eigenvalues --- 0.34878 0.35575 0.36359 0.40540 0.52957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36475911D-06 EMin= 3.46754262D-03 Quartic linear search produced a step of 0.04742. Iteration 1 RMS(Cart)= 0.00195029 RMS(Int)= 0.00002904 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002878 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 0.00015 -0.00002 0.00041 0.00039 2.06443 R2 2.06777 -0.00004 0.00003 -0.00026 -0.00023 2.06754 R3 2.06289 0.00018 -0.00002 0.00057 0.00055 2.06344 R4 2.86275 -0.00023 0.00007 -0.00054 -0.00047 2.86228 R5 2.07649 -0.00026 -0.00003 -0.00055 -0.00058 2.07591 R6 2.07573 -0.00023 -0.00002 -0.00081 -0.00083 2.07491 R7 2.70571 0.00008 0.00010 0.00011 0.00021 2.70592 R8 1.83330 -0.00044 -0.00009 -0.00076 -0.00085 1.83245 A1 1.89479 0.00011 -0.00007 0.00046 0.00039 1.89518 A2 1.89104 0.00016 -0.00005 0.00024 0.00019 1.89123 A3 1.92004 -0.00011 0.00007 -0.00190 -0.00184 1.91820 A4 1.89963 0.00034 -0.00014 0.00327 0.00313 1.90276 A5 1.93485 -0.00014 0.00007 -0.00067 -0.00060 1.93425 A6 1.92265 -0.00034 0.00012 -0.00131 -0.00119 1.92146 A7 1.93343 -0.00103 -0.00344 0.00026 -0.00317 1.93026 A8 1.91412 0.00106 0.00343 0.00034 0.00378 1.91790 A9 1.88254 0.00007 0.00048 -0.00007 0.00035 1.88289 A10 1.87560 -0.00004 -0.00012 -0.00040 -0.00044 1.87516 A11 1.92476 -0.00007 -0.00010 -0.00191 -0.00206 1.92270 A12 1.93387 0.00002 -0.00017 0.00180 0.00155 1.93542 A13 1.88443 0.00004 0.00011 0.00001 0.00012 1.88455 D1 1.10795 -0.00020 -0.00020 -0.00249 -0.00266 1.10529 D2 -3.10776 -0.00022 -0.00014 -0.00260 -0.00279 -3.11055 D3 -1.00009 0.00046 0.00179 -0.00025 0.00155 -0.99854 D4 -0.98799 -0.00018 -0.00020 -0.00139 -0.00156 -0.98955 D5 1.07948 -0.00020 -0.00014 -0.00151 -0.00169 1.07779 D6 -3.09603 0.00049 0.00179 0.00084 0.00264 -3.09339 D7 -3.09168 -0.00028 -0.00015 -0.00419 -0.00431 -3.09599 D8 -1.02421 -0.00030 -0.00008 -0.00431 -0.00444 -1.02865 D9 1.08346 0.00038 0.00184 -0.00196 -0.00010 1.08336 D10 -2.56767 -0.00197 0.00000 0.00000 0.00000 -2.56767 D11 1.60206 -0.00070 0.00401 0.00087 0.00489 1.60694 D12 -0.47240 -0.00062 0.00433 0.00145 0.00577 -0.46663 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.005920 0.001800 NO RMS Displacement 0.001951 0.001200 NO Predicted change in Energy=-4.783392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090083 -0.080943 -0.004019 2 1 0 -0.716253 0.729721 0.375698 3 1 0 -0.281394 -0.978007 0.592403 4 1 0 -0.371571 -0.276217 -1.040807 5 6 0 1.369704 0.315639 0.072940 6 1 0 1.673932 0.469023 1.117295 7 1 0 1.996832 -0.486470 -0.338058 8 8 0 1.536171 1.526770 -0.672588 9 1 0 2.420662 1.514484 -1.069864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092452 0.000000 3 H 1.094095 1.775499 0.000000 4 H 1.091924 1.771215 1.779893 0.000000 5 C 1.514654 2.148103 2.160899 2.150062 0.000000 6 H 2.161378 2.516131 2.488515 3.065431 1.098525 7 H 2.152034 3.057679 2.509519 2.479394 1.097992 8 O 2.382525 2.609139 3.343300 2.650627 1.431909 9 H 3.159945 3.541997 4.034446 3.317231 1.961567 6 7 8 9 6 H 0.000000 7 H 1.770673 0.000000 8 O 2.083623 2.092188 0.000000 9 H 2.536584 2.172323 0.969693 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 -1.216572 -0.230815 0.022901 2 1 0 -1.275788 -0.899554 -0.838917 3 1 0 -2.080010 0.440843 0.003080 4 1 0 -1.257062 -0.835733 0.931049 5 6 0 0.077748 0.554624 -0.021818 6 1 0 0.106728 1.201548 -0.909177 7 1 0 0.151652 1.203385 0.860925 8 8 0 1.159713 -0.382580 -0.058737 9 1 0 1.909718 0.007299 0.416438 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6023340 9.3620800 8.1767494 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 81.6525970305 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) = -154.073105503 A.U. after 9 cycles Convg = 0.3330D-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 = 0.1621995442D-01 E2= -0.5378401809D-01 alpha-beta T2 = 0.1018637824D+00 E2= -0.3350490839D+00 beta-beta T2 = 0.1621995442D-01 E2= -0.5378401809D-01 ANorm= 0.1065036944D+01 E2 = -0.4426171201D+00 EUMP2 = -0.15451572262318D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.23D-03 Max=3.10D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=2.65D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.69D-06 Max=3.44D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=6.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-07 Max=2.20D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.51D-08 Max=6.98D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.18D-09 Max=2.09D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.41D-10 Max=4.31D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.84D-11 Max=2.65D-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 -0.000288012 0.000611591 0.000992450 2 1 0.000021830 0.000011399 -0.000005267 3 1 0.000021375 0.000004343 -0.000013663 4 1 0.000016181 0.000017394 0.000011947 5 6 0.000421649 -0.000723464 -0.000990654 6 1 0.000008497 0.000010054 0.000004554 7 1 0.000004876 0.000003354 0.000020256 8 8 -0.000892307 -0.000797334 -0.001529306 9 1 0.000685911 0.000862663 0.001509682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529306 RMS 0.000620385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001674719 RMS 0.000407362 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= -4.97D-06 DEPred=-4.78D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 9.8873D-01 3.9560D-02 Trust test= 1.04D+00 RLast= 1.32D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00344 0.04519 0.05246 0.05629 0.05795 Eigenvalues --- 0.11643 0.12165 0.15036 0.15876 0.16857 Eigenvalues --- 0.18019 0.25784 0.33491 0.34141 0.34407 Eigenvalues --- 0.34910 0.35575 0.36281 0.40610 0.53039 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=-1.93325807D-07. DIIS coeffs: 1.03604 -0.03604 Iteration 1 RMS(Cart)= 0.00040083 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06443 -0.00001 0.00001 -0.00003 -0.00002 2.06442 R2 2.06754 -0.00001 -0.00001 -0.00004 -0.00005 2.06749 R3 2.06344 -0.00002 0.00002 -0.00008 -0.00006 2.06338 R4 2.86228 0.00000 -0.00002 0.00004 0.00003 2.86231 R5 2.07591 0.00001 -0.00002 0.00004 0.00002 2.07593 R6 2.07491 -0.00001 -0.00003 0.00000 -0.00003 2.07488 R7 2.70592 0.00004 0.00001 0.00010 0.00011 2.70602 R8 1.83245 0.00000 -0.00003 0.00001 -0.00002 1.83244 A1 1.89518 0.00003 0.00001 0.00019 0.00020 1.89538 A2 1.89123 0.00001 0.00001 0.00000 0.00001 1.89124 A3 1.91820 -0.00003 -0.00007 -0.00009 -0.00015 1.91805 A4 1.90276 0.00002 0.00011 0.00005 0.00017 1.90292 A5 1.93425 -0.00001 -0.00002 -0.00003 -0.00005 1.93420 A6 1.92146 -0.00002 -0.00004 -0.00012 -0.00017 1.92129 A7 1.93026 -0.00072 -0.00011 0.00015 0.00003 1.93029 A8 1.91790 0.00074 0.00014 0.00004 0.00017 1.91807 A9 1.88289 -0.00001 0.00001 -0.00011 -0.00010 1.88279 A10 1.87516 -0.00001 -0.00002 -0.00005 -0.00007 1.87509 A11 1.92270 0.00002 -0.00007 -0.00002 -0.00010 1.92260 A12 1.93542 -0.00002 0.00006 0.00001 0.00006 1.93548 A13 1.88455 0.00005 0.00000 0.00021 0.00022 1.88477 D1 1.10529 -0.00014 -0.00010 -0.00073 -0.00082 1.10447 D2 -3.11055 -0.00013 -0.00010 -0.00068 -0.00078 -3.11133 D3 -0.99854 0.00028 0.00006 -0.00072 -0.00066 -0.99920 D4 -0.98955 -0.00014 -0.00006 -0.00089 -0.00094 -0.99050 D5 1.07779 -0.00014 -0.00006 -0.00084 -0.00090 1.07689 D6 -3.09339 0.00027 0.00010 -0.00088 -0.00078 -3.09417 D7 -3.09599 -0.00015 -0.00016 -0.00085 -0.00101 -3.09700 D8 -1.02865 -0.00014 -0.00016 -0.00081 -0.00097 -1.02961 D9 1.08336 0.00027 0.00000 -0.00084 -0.00085 1.08251 D10 -2.56767 -0.00167 0.00000 0.00000 0.00000 -2.56767 D11 1.60694 -0.00080 0.00018 -0.00010 0.00008 1.60702 D12 -0.46663 -0.00078 0.00021 -0.00002 0.00019 -0.46644 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.060863D-08 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) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5147 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0985 -DE/DX = 0.0 ! ! R6 R(5,7) 1.098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4319 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5857 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3594 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0199 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8244 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0915 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5958 -DE/DX = -0.0007 ! ! A8 A(1,5,7) 109.8877 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 107.8815 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4386 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.1625 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.8913 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9768 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.3285 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) -178.2214 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -57.2123 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -56.6972 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 61.7529 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -177.238 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -177.3872 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -58.9371 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 62.072 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) -147.1167 -DE/DX = -0.0017 ! ! D11 D(6,5,8,9) 92.0712 -DE/DX = -0.0008 ! ! D12 D(7,5,8,9) -26.736 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02439193 RMS(Int)= 0.02121859 Iteration 2 RMS(Cart)= 0.00088744 RMS(Int)= 0.02120429 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.02120429 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.02120429 Iteration 1 RMS(Cart)= 0.01198076 RMS(Int)= 0.01033370 Iteration 2 RMS(Cart)= 0.00586627 RMS(Int)= 0.01155298 Iteration 3 RMS(Cart)= 0.00286618 RMS(Int)= 0.01287715 Iteration 4 RMS(Cart)= 0.00139908 RMS(Int)= 0.01364519 Iteration 5 RMS(Cart)= 0.00068265 RMS(Int)= 0.01404344 Iteration 6 RMS(Cart)= 0.00033302 RMS(Int)= 0.01424276 Iteration 7 RMS(Cart)= 0.00016245 RMS(Int)= 0.01434112 Iteration 8 RMS(Cart)= 0.00007924 RMS(Int)= 0.01438936 Iteration 9 RMS(Cart)= 0.00003865 RMS(Int)= 0.01441296 Iteration 10 RMS(Cart)= 0.00001885 RMS(Int)= 0.01442448 Iteration 11 RMS(Cart)= 0.00000919 RMS(Int)= 0.01443010 Iteration 12 RMS(Cart)= 0.00000448 RMS(Int)= 0.01443285 Iteration 13 RMS(Cart)= 0.00000219 RMS(Int)= 0.01443418 Iteration 14 RMS(Cart)= 0.00000107 RMS(Int)= 0.01443484 Iteration 15 RMS(Cart)= 0.00000052 RMS(Int)= 0.01443516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082515 -0.078082 -0.010731 2 1 0 -0.729896 0.716557 0.367338 3 1 0 -0.278076 -0.989544 0.562017 4 1 0 -0.332178 -0.255751 -1.058799 5 6 0 1.369094 0.335955 0.115162 6 1 0 1.722977 0.478497 1.145432 7 1 0 1.948942 -0.487291 -0.322879 8 8 0 1.544251 1.543345 -0.634546 9 1 0 2.375400 1.470315 -1.129994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092470 0.000000 3 H 1.094097 1.775619 0.000000 4 H 1.091945 1.771279 1.780008 0.000000 5 C 1.514743 2.148071 2.160972 2.150030 0.000000 6 H 2.215015 2.584315 2.549457 3.101840 1.098638 7 H 2.095639 3.016922 2.448450 2.408048 1.098107 8 O 2.380029 2.618987 3.341881 2.633955 1.431968 9 H 3.113138 3.528884 3.994340 3.211752 1.962100 6 7 8 9 6 H 0.000000 7 H 1.771932 0.000000 8 O 2.081866 2.093895 0.000000 9 H 2.566500 2.159983 0.970367 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 -1.211815 -0.235417 0.018479 2 1 0 -1.284036 -0.876869 -0.862892 3 1 0 -2.079489 0.430797 0.037157 4 1 0 -1.230301 -0.869093 0.907555 5 6 0 0.076688 0.559665 -0.026821 6 1 0 0.153906 1.270457 -0.860978 7 1 0 0.097322 1.139914 0.905232 8 8 0 1.162389 -0.372760 -0.075506 9 1 0 1.854246 -0.058611 0.528030 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2617764 9.3939286 8.2152916 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 81.6890455470 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) = -154.071351018 A.U. after 11 cycles Convg = 0.3215D-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 = 0.1622751559D-01 E2= -0.5380265124D-01 alpha-beta T2 = 0.1019267125D+00 E2= -0.3351584846D+00 beta-beta T2 = 0.1622751559D-01 E2= -0.5380265124D-01 ANorm= 0.1065073586D+01 E2 = -0.4427637871D+00 EUMP2 = -0.15451411480532D+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=5.24D-03 Max=3.11D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=1.12D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.69D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=1.04D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-05 Max=1.52D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.66D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=5.77D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.30D-07 Max=2.14D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.52D-08 Max=6.95D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.17D-09 Max=2.28D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.38D-10 Max=4.01D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=2.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003141280 0.004625934 0.009598436 2 1 -0.001469577 -0.000389651 -0.000188034 3 1 -0.000399097 -0.000151546 0.000110656 4 1 0.001505911 0.000380402 0.000259727 5 6 0.002080401 -0.007725118 -0.012306286 6 1 -0.005868847 -0.000662564 0.000302252 7 1 0.006093900 0.002255603 0.001427215 8 8 0.001205695 0.000580624 -0.001076537 9 1 -0.000007105 0.001086317 0.001872571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012306286 RMS 0.003994157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009731020 RMS 0.003044155 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 --- 0.00345 0.04489 0.05279 0.05567 0.05805 Eigenvalues --- 0.11652 0.12194 0.15028 0.15885 0.16904 Eigenvalues --- 0.18044 0.25822 0.33499 0.34134 0.34405 Eigenvalues --- 0.34887 0.35583 0.36290 0.40631 0.53041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.06940665D-03 EMin= 3.44517342D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03123788 RMS(Int)= 0.00111439 Iteration 2 RMS(Cart)= 0.00093466 RMS(Int)= 0.00061295 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00061295 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000567 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 0.00052 0.00000 -0.00032 -0.00032 2.06414 R2 2.06754 0.00026 0.00000 0.00001 0.00001 2.06756 R3 2.06348 -0.00066 0.00000 -0.00055 -0.00055 2.06292 R4 2.86245 0.00132 0.00000 0.00140 0.00140 2.86385 R5 2.07613 -0.00169 0.00000 -0.00124 -0.00124 2.07489 R6 2.07512 0.00096 0.00000 -0.00122 -0.00122 2.07391 R7 2.70603 0.00114 0.00000 0.00308 0.00308 2.70910 R8 1.83373 -0.00104 0.00000 -0.00263 -0.00263 1.83110 A1 1.89534 -0.00100 0.00000 0.00150 0.00150 1.89683 A2 1.89128 0.00000 0.00000 -0.00055 -0.00055 1.89073 A3 1.91804 0.00245 0.00000 -0.00173 -0.00173 1.91630 A4 1.90291 0.00064 0.00000 0.00022 0.00022 1.90313 A5 1.93424 0.00053 0.00000 0.00090 0.00090 1.93514 A6 1.92129 -0.00262 0.00000 -0.00033 -0.00033 1.92095 A7 2.00654 -0.00973 0.00000 -0.07329 -0.07293 1.93361 A8 1.84207 0.00903 0.00000 0.07451 0.07454 1.91661 A9 1.87987 0.00298 0.00000 0.01218 0.01085 1.89072 A10 1.87681 -0.00042 0.00000 -0.00412 -0.00261 1.87421 A11 1.92003 0.00143 0.00000 -0.00531 -0.00627 1.91375 A12 1.93765 -0.00320 0.00000 -0.00056 -0.00234 1.93531 A13 1.88454 0.00050 0.00000 0.00483 0.00483 1.88937 D1 1.11965 -0.00056 0.00000 -0.01853 -0.01784 1.10180 D2 -3.09843 -0.00046 0.00000 -0.01461 -0.01553 -3.11396 D3 -1.02740 0.00196 0.00000 0.02916 0.02940 -0.99801 D4 -0.97528 -0.00125 0.00000 -0.01984 -0.01916 -0.99444 D5 1.08983 -0.00115 0.00000 -0.01592 -0.01684 1.07299 D6 -3.12233 0.00127 0.00000 0.02785 0.02808 -3.09425 D7 -3.08178 -0.00067 0.00000 -0.02049 -0.01980 -3.10159 D8 -1.01668 -0.00056 0.00000 -0.01657 -0.01749 -1.03416 D9 1.05435 0.00185 0.00000 0.02720 0.02744 1.08179 D10 -2.39314 -0.00777 0.00000 0.00000 0.00000 -2.39314 D11 1.69088 0.00144 0.00000 0.08694 0.08702 1.77790 D12 -0.38445 0.00305 0.00000 0.09582 0.09567 -0.28878 Item Value Threshold Converged? Maximum Force 0.006681 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.107581 0.001800 NO RMS Displacement 0.031141 0.001200 NO Predicted change in Energy=-1.069404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085538 -0.078545 -0.007742 2 1 0 -0.716647 0.725590 0.377203 3 1 0 -0.282270 -0.985991 0.570967 4 1 0 -0.353926 -0.256190 -1.050869 5 6 0 1.372940 0.320665 0.093085 6 1 0 1.666455 0.462854 1.141512 7 1 0 2.005872 -0.475295 -0.319554 8 8 0 1.556115 1.545411 -0.629162 9 1 0 2.374999 1.475501 -1.142439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092298 0.000000 3 H 1.094105 1.776439 0.000000 4 H 1.091652 1.770551 1.779915 0.000000 5 C 1.515485 2.147338 2.162277 2.150223 0.000000 6 H 2.164111 2.516421 2.494434 3.066838 1.097983 7 H 2.151426 3.056093 2.507874 2.480216 1.097464 8 O 2.391323 2.617313 3.350816 2.659297 1.433596 9 H 3.123595 3.525615 4.006967 3.233291 1.965780 6 7 8 9 6 H 0.000000 7 H 1.769192 0.000000 8 O 2.078315 2.093178 0.000000 9 H 2.596906 2.149186 0.968975 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 -1.216967 -0.234810 0.025132 2 1 0 -1.278243 -0.896269 -0.841950 3 1 0 -2.083206 0.433504 0.017976 4 1 0 -1.247768 -0.848125 0.927683 5 6 0 0.075246 0.555512 -0.022524 6 1 0 0.100853 1.207639 -0.905497 7 1 0 0.150336 1.199456 0.862984 8 8 0 1.168394 -0.370472 -0.075246 9 1 0 1.861200 -0.056648 0.525126 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4959257 9.3172401 8.1701556 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 81.5934123976 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) = -154.072605072 A.U. after 10 cycles Convg = 0.7989D-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 = 0.1621994430D-01 E2= -0.5377574022D-01 alpha-beta T2 = 0.1018674940D+00 E2= -0.3350400830D+00 beta-beta T2 = 0.1621994430D-01 E2= -0.5377574022D-01 ANorm= 0.1065038677D+01 E2 = -0.4425915634D+00 EUMP2 = -0.15451519663538D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-03 Max=3.02D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.19D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.24D-04 Max=2.73D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.68D-05 Max=1.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.61D-06 Max=3.07D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=5.76D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.28D-07 Max=2.20D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.48D-08 Max=6.96D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.11D-09 Max=2.22D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.41D-10 Max=4.20D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.94D-11 Max=2.75D-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 0.000085958 0.000850359 0.001309728 2 1 -0.000207904 -0.000066395 0.000047997 3 1 -0.000136102 -0.000030100 0.000102083 4 1 -0.000086737 -0.000107527 -0.000206606 5 6 0.000658651 -0.000686857 -0.001766550 6 1 -0.000285087 0.000038610 -0.000147084 7 1 0.000265760 0.000072761 0.000138576 8 8 -0.001102154 -0.000390410 -0.000746522 9 1 0.000807614 0.000319560 0.001268378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766550 RMS 0.000641204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001650438 RMS 0.000441984 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= -1.08D-03 DEPred=-1.07D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 9.8873D-01 5.3779D-01 Trust test= 1.01D+00 RLast= 1.79D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.04481 0.05206 0.05620 0.05808 Eigenvalues --- 0.11665 0.12253 0.15092 0.15869 0.16785 Eigenvalues --- 0.17991 0.25708 0.33487 0.34134 0.34336 Eigenvalues --- 0.34913 0.35581 0.36275 0.40705 0.53040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71159497D-06 EMin= 3.44494770D-03 Quartic linear search produced a step of 0.05263. Iteration 1 RMS(Cart)= 0.00285365 RMS(Int)= 0.00003501 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00003444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00009 -0.00002 0.00019 0.00017 2.06432 R2 2.06756 0.00010 0.00000 0.00032 0.00032 2.06787 R3 2.06292 0.00024 -0.00003 0.00087 0.00084 2.06376 R4 2.86385 0.00008 0.00007 -0.00020 -0.00012 2.86373 R5 2.07489 -0.00021 -0.00007 -0.00030 -0.00036 2.07452 R6 2.07391 0.00005 -0.00006 0.00003 -0.00003 2.07388 R7 2.70910 -0.00036 0.00016 -0.00101 -0.00084 2.70826 R8 1.83110 -0.00001 -0.00014 0.00017 0.00003 1.83113 A1 1.89683 -0.00020 0.00008 -0.00139 -0.00131 1.89552 A2 1.89073 -0.00009 -0.00003 0.00000 -0.00003 1.89070 A3 1.91630 0.00026 -0.00009 0.00069 0.00060 1.91691 A4 1.90313 -0.00007 0.00001 -0.00096 -0.00095 1.90218 A5 1.93514 0.00007 0.00005 0.00008 0.00013 1.93527 A6 1.92095 0.00002 -0.00002 0.00153 0.00151 1.92247 A7 1.93361 -0.00101 -0.00384 -0.00038 -0.00420 1.92942 A8 1.91661 0.00090 0.00392 -0.00045 0.00347 1.92008 A9 1.89072 0.00035 0.00057 0.00126 0.00176 1.89248 A10 1.87421 0.00001 -0.00014 -0.00031 -0.00037 1.87384 A11 1.91375 -0.00011 -0.00033 -0.00123 -0.00161 1.91214 A12 1.93531 -0.00016 -0.00012 0.00109 0.00086 1.93617 A13 1.88937 -0.00050 0.00025 -0.00259 -0.00234 1.88703 D1 1.10180 -0.00017 -0.00094 0.00333 0.00243 1.10423 D2 -3.11396 -0.00022 -0.00082 0.00243 0.00156 -3.11240 D3 -0.99801 0.00035 0.00155 0.00427 0.00583 -0.99218 D4 -0.99444 -0.00013 -0.00101 0.00456 0.00359 -0.99084 D5 1.07299 -0.00018 -0.00089 0.00366 0.00272 1.07571 D6 -3.09425 0.00039 0.00148 0.00550 0.00699 -3.08725 D7 -3.10159 -0.00011 -0.00104 0.00471 0.00370 -3.09788 D8 -1.03416 -0.00016 -0.00092 0.00380 0.00283 -1.03133 D9 1.08179 0.00041 0.00144 0.00564 0.00710 1.08889 D10 -2.39314 -0.00165 0.00000 0.00000 0.00000 -2.39314 D11 1.77790 -0.00057 0.00458 0.00042 0.00500 1.78290 D12 -0.28878 -0.00041 0.00504 0.00091 0.00594 -0.28284 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.006819 0.001800 NO RMS Displacement 0.002853 0.001200 NO Predicted change in Energy=-5.048819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085457 -0.078428 -0.007916 2 1 0 -0.716375 0.726552 0.375833 3 1 0 -0.282550 -0.984027 0.573871 4 1 0 -0.356215 -0.259798 -1.050255 5 6 0 1.373262 0.320199 0.090733 6 1 0 1.664138 0.460921 1.139892 7 1 0 2.008396 -0.474199 -0.321491 8 8 0 1.557243 1.547057 -0.626824 9 1 0 2.375557 1.475723 -1.140842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092390 0.000000 3 H 1.094272 1.775811 0.000000 4 H 1.092097 1.770968 1.779809 0.000000 5 C 1.515420 2.147787 2.162439 2.151591 0.000000 6 H 2.160889 2.514197 2.489547 3.065617 1.097791 7 H 2.153876 3.058176 2.511977 2.483637 1.097448 8 O 2.392428 2.616848 3.351551 2.665585 1.433149 9 H 3.123379 3.524430 4.007012 3.237719 1.963825 6 7 8 9 6 H 0.000000 7 H 1.768785 0.000000 8 O 2.076633 2.093381 0.000000 9 H 2.595706 2.146704 0.968990 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 -1.217416 -0.234233 0.025531 2 1 0 -1.277393 -0.900353 -0.838183 3 1 0 -2.083196 0.434835 0.011205 4 1 0 -1.253558 -0.842716 0.931686 5 6 0 0.075667 0.554524 -0.022371 6 1 0 0.099292 1.202264 -0.908384 7 1 0 0.152902 1.203042 0.859588 8 8 0 1.169006 -0.370543 -0.075080 9 1 0 1.860399 -0.054478 0.525768 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5440759 9.3091347 8.1668306 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 81.5919503317 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) = -154.072613270 A.U. after 9 cycles Convg = 0.3219D-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 = 0.1621947928D-01 E2= -0.5377557116D-01 alpha-beta T2 = 0.1018655960D+00 E2= -0.3350374440D+00 beta-beta T2 = 0.1621947928D-01 E2= -0.5377557116D-01 ANorm= 0.1065037349D+01 E2 = -0.4425885863D+00 EUMP2 = -0.15451520185668D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-03 Max=3.00D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.20D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.24D-04 Max=2.73D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.41D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=3.05D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=5.74D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=2.20D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.46D-08 Max=6.93D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.10D-09 Max=2.22D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.41D-10 Max=4.21D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.99D-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 -0.000156554 0.000460784 0.000730288 2 1 -0.000033811 -0.000010946 -0.000000948 3 1 -0.000010926 0.000010604 0.000032369 4 1 -0.000021716 0.000011502 0.000020028 5 6 0.000399009 -0.000518865 -0.000795001 6 1 0.000010239 -0.000027894 0.000002029 7 1 0.000012203 0.000008889 0.000002473 8 8 -0.000945564 -0.000481022 -0.001136448 9 1 0.000747122 0.000546948 0.001145210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145210 RMS 0.000487667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001314487 RMS 0.000320217 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.22D-06 DEPred=-5.05D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 9.8873D-01 5.1323D-02 Trust test= 1.03D+00 RLast= 1.71D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00337 0.04454 0.05191 0.05729 0.05812 Eigenvalues --- 0.11660 0.12226 0.14869 0.15802 0.16766 Eigenvalues --- 0.17952 0.25686 0.33489 0.34001 0.34312 Eigenvalues --- 0.34948 0.35580 0.36236 0.41020 0.53031 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=-1.35142507D-07. DIIS coeffs: 1.03318 -0.03318 Iteration 1 RMS(Cart)= 0.00051060 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06432 0.00001 0.00001 0.00004 0.00004 2.06436 R2 2.06787 0.00001 0.00001 0.00002 0.00003 2.06790 R3 2.06376 -0.00002 0.00003 -0.00007 -0.00004 2.06373 R4 2.86373 0.00004 0.00000 0.00007 0.00007 2.86380 R5 2.07452 0.00000 -0.00001 0.00002 0.00001 2.07453 R6 2.07388 0.00000 0.00000 0.00000 0.00000 2.07387 R7 2.70826 0.00003 -0.00003 0.00007 0.00004 2.70830 R8 1.83113 -0.00002 0.00000 -0.00003 -0.00002 1.83110 A1 1.89552 -0.00003 -0.00004 -0.00023 -0.00027 1.89524 A2 1.89070 -0.00003 0.00000 -0.00016 -0.00016 1.89054 A3 1.91691 0.00004 0.00002 0.00009 0.00011 1.91701 A4 1.90218 0.00000 -0.00003 0.00012 0.00008 1.90226 A5 1.93527 -0.00001 0.00000 -0.00010 -0.00010 1.93517 A6 1.92247 0.00003 0.00005 0.00028 0.00033 1.92280 A7 1.92942 -0.00058 -0.00014 0.00005 -0.00009 1.92933 A8 1.92008 0.00057 0.00012 -0.00006 0.00006 1.92013 A9 1.89248 0.00005 0.00006 0.00015 0.00021 1.89268 A10 1.87384 -0.00001 -0.00001 -0.00019 -0.00020 1.87364 A11 1.91214 0.00001 -0.00005 0.00017 0.00012 1.91226 A12 1.93617 -0.00004 0.00003 -0.00013 -0.00010 1.93608 A13 1.88703 -0.00001 -0.00008 0.00002 -0.00006 1.88697 D1 1.10423 -0.00010 0.00008 0.00098 0.00106 1.10529 D2 -3.11240 -0.00012 0.00005 0.00074 0.00079 -3.11161 D3 -0.99218 0.00021 0.00019 0.00064 0.00084 -0.99134 D4 -0.99084 -0.00008 0.00012 0.00128 0.00139 -0.98945 D5 1.07571 -0.00010 0.00009 0.00104 0.00113 1.07684 D6 -3.08725 0.00022 0.00023 0.00094 0.00117 -3.08608 D7 -3.09788 -0.00010 0.00012 0.00101 0.00113 -3.09675 D8 -1.03133 -0.00011 0.00009 0.00077 0.00087 -1.03047 D9 1.08889 0.00021 0.00024 0.00067 0.00091 1.08980 D10 -2.39314 -0.00131 0.00000 0.00000 0.00000 -2.39314 D11 1.78290 -0.00064 0.00017 -0.00025 -0.00009 1.78281 D12 -0.28284 -0.00061 0.00020 -0.00006 0.00014 -0.28270 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-5.625536D-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) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5154 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0974 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4331 -DE/DX = 0.0 ! ! R8 R(8,9) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6053 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3292 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8306 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9866 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8828 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1492 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5474 -DE/DX = -0.0006 ! ! A8 A(1,5,7) 110.0123 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 108.431 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.363 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.5577 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9346 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1189 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.2678 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) -178.3274 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -56.8476 -DE/DX = 0.0002 ! ! D4 D(3,1,5,6) -56.7712 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 61.6335 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -176.8866 -DE/DX = 0.0002 ! ! D7 D(4,1,5,6) -177.4957 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -59.0909 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 62.3889 -DE/DX = 0.0002 ! ! D10 D(1,5,8,9) -137.1167 -DE/DX = -0.0013 ! ! D11 D(6,5,8,9) 102.1528 -DE/DX = -0.0006 ! ! D12 D(7,5,8,9) -16.2055 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02449796 RMS(Int)= 0.02123053 Iteration 2 RMS(Cart)= 0.00085888 RMS(Int)= 0.02121644 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.02121644 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.02121644 Iteration 1 RMS(Cart)= 0.01206225 RMS(Int)= 0.01035044 Iteration 2 RMS(Cart)= 0.00591580 RMS(Int)= 0.01157145 Iteration 3 RMS(Cart)= 0.00289389 RMS(Int)= 0.01289935 Iteration 4 RMS(Cart)= 0.00141409 RMS(Int)= 0.01367043 Iteration 5 RMS(Cart)= 0.00069065 RMS(Int)= 0.01407066 Iteration 6 RMS(Cart)= 0.00033724 RMS(Int)= 0.01427116 Iteration 7 RMS(Cart)= 0.00016466 RMS(Int)= 0.01437021 Iteration 8 RMS(Cart)= 0.00008039 RMS(Int)= 0.01441883 Iteration 9 RMS(Cart)= 0.00003925 RMS(Int)= 0.01444263 Iteration 10 RMS(Cart)= 0.00001916 RMS(Int)= 0.01445426 Iteration 11 RMS(Cart)= 0.00000935 RMS(Int)= 0.01445994 Iteration 12 RMS(Cart)= 0.00000457 RMS(Int)= 0.01446272 Iteration 13 RMS(Cart)= 0.00000223 RMS(Int)= 0.01446407 Iteration 14 RMS(Cart)= 0.00000109 RMS(Int)= 0.01446474 Iteration 15 RMS(Cart)= 0.00000053 RMS(Int)= 0.01446506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076441 -0.074432 -0.015524 2 1 0 -0.727442 0.716744 0.363489 3 1 0 -0.280084 -0.992059 0.544838 4 1 0 -0.315061 -0.240510 -1.068247 5 6 0 1.374285 0.338215 0.132616 6 1 0 1.714492 0.468324 1.168333 7 1 0 1.961621 -0.478386 -0.306558 8 8 0 1.569582 1.560119 -0.590434 9 1 0 2.317048 1.435985 -1.195513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092434 0.000000 3 H 1.094311 1.775675 0.000000 4 H 1.092130 1.770949 1.779914 0.000000 5 C 1.515529 2.147985 2.162520 2.151949 0.000000 6 H 2.214395 2.583124 2.549471 3.102229 1.097897 7 H 2.097993 3.018005 2.452341 2.412476 1.097577 8 O 2.389910 2.626322 3.350182 2.649991 1.433175 9 H 3.066353 3.495242 3.958449 3.123273 1.964136 6 7 8 9 6 H 0.000000 7 H 1.769926 0.000000 8 O 2.075157 2.095181 0.000000 9 H 2.624349 2.140417 0.969658 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 -1.211964 -0.239392 0.018045 2 1 0 -1.282581 -0.873854 -0.868456 3 1 0 -2.082488 0.423241 0.042981 4 1 0 -1.228318 -0.881052 0.901647 5 6 0 0.074662 0.560435 -0.023147 6 1 0 0.146890 1.277621 -0.851281 7 1 0 0.097617 1.134345 0.912148 8 8 0 1.172491 -0.358346 -0.090998 9 1 0 1.792761 -0.139793 0.621558 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1629232 9.3459837 8.2082913 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 81.6319273797 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) = -154.071020093 A.U. after 11 cycles Convg = 0.3248D-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 = 0.1622701113D-01 E2= -0.5379386883D-01 alpha-beta T2 = 0.1019266302D+00 E2= -0.3351425732D+00 beta-beta T2 = 0.1622701113D-01 E2= -0.5379386883D-01 ANorm= 0.1065073074D+01 E2 = -0.4427303109D+00 EUMP2 = -0.15451375040400D+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=5.26D-03 Max=2.93D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.24D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.82D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.59D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.52D-06 Max=2.64D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=4.91D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.23D-07 Max=2.02D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.31D-08 Max=6.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 1 RMS=3.01D-09 Max=2.46D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.28D-10 Max=3.78D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.36D-11 Max=2.35D-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 -0.003152425 0.004256083 0.009497753 2 1 -0.001426803 -0.000389186 -0.000215691 3 1 -0.000434079 -0.000207940 0.000038208 4 1 0.001458725 0.000340199 0.000256551 5 6 0.001976058 -0.007312395 -0.012420528 6 1 -0.005905487 -0.000461438 0.000112218 7 1 0.006139820 0.002206911 0.001556307 8 8 0.001325569 0.000907173 -0.000230950 9 1 0.000018622 0.000660593 0.001406134 ------------------------------------------------------------------- Cartesian Forces: Max 0.012420528 RMS 0.003943202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009507463 RMS 0.002975630 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 --- 0.00337 0.04411 0.05215 0.05640 0.05828 Eigenvalues --- 0.11675 0.12235 0.14863 0.15824 0.16803 Eigenvalues --- 0.17960 0.25741 0.33498 0.33990 0.34311 Eigenvalues --- 0.34932 0.35588 0.36246 0.41043 0.53032 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16012366D-03 EMin= 3.37312876D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03286948 RMS(Int)= 0.00117274 Iteration 2 RMS(Cart)= 0.00098238 RMS(Int)= 0.00066778 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00066778 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001045 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001107 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 0.00049 0.00000 0.00021 0.00021 2.06461 R2 2.06795 0.00027 0.00000 0.00064 0.00064 2.06859 R3 2.06383 -0.00062 0.00000 -0.00017 -0.00017 2.06366 R4 2.86393 0.00138 0.00000 0.00191 0.00191 2.86584 R5 2.07473 -0.00178 0.00000 -0.00171 -0.00171 2.07302 R6 2.07412 0.00102 0.00000 -0.00098 -0.00098 2.07314 R7 2.70831 0.00093 0.00000 0.00213 0.00213 2.71044 R8 1.83239 -0.00095 0.00000 -0.00262 -0.00262 1.82977 A1 1.89520 -0.00099 0.00000 -0.00246 -0.00246 1.89274 A2 1.89057 0.00000 0.00000 -0.00229 -0.00229 1.88828 A3 1.91700 0.00239 0.00000 0.00030 0.00030 1.91730 A4 1.90225 0.00056 0.00000 -0.00044 -0.00045 1.90180 A5 1.93521 0.00061 0.00000 0.00028 0.00028 1.93549 A6 1.92280 -0.00257 0.00000 0.00445 0.00444 1.92724 A7 2.00546 -0.00951 0.00000 -0.07611 -0.07566 1.92980 A8 1.84476 0.00873 0.00000 0.07544 0.07537 1.92013 A9 1.88943 0.00330 0.00000 0.01675 0.01533 1.90476 A10 1.87530 -0.00034 0.00000 -0.00496 -0.00336 1.87194 A11 1.90993 0.00117 0.00000 -0.00688 -0.00771 1.90222 A12 1.93857 -0.00334 0.00000 -0.00156 -0.00365 1.93492 A13 1.88674 0.00029 0.00000 0.00162 0.00162 1.88837 D1 1.12048 -0.00056 0.00000 -0.01231 -0.01164 1.10884 D2 -3.09827 -0.00047 0.00000 -0.01058 -0.01161 -3.10987 D3 -1.02000 0.00195 0.00000 0.03632 0.03668 -0.98333 D4 -0.97422 -0.00127 0.00000 -0.00962 -0.00895 -0.98317 D5 1.09022 -0.00118 0.00000 -0.00789 -0.00891 1.08130 D6 -3.11471 0.00124 0.00000 0.03901 0.03937 -3.07534 D7 -3.08153 -0.00066 0.00000 -0.01219 -0.01152 -3.09306 D8 -1.01709 -0.00057 0.00000 -0.01046 -0.01149 -1.02858 D9 1.06117 0.00185 0.00000 0.03643 0.03679 1.09796 D10 -2.21861 -0.00721 0.00000 0.00000 0.00000 -2.21861 D11 1.86696 0.00168 0.00000 0.08844 0.08852 1.95548 D12 -0.20065 0.00340 0.00000 0.09984 0.09963 -0.10103 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.108758 0.001800 NO RMS Displacement 0.032737 0.001200 NO Predicted change in Energy=-1.114869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079496 -0.075198 -0.013444 2 1 0 -0.716115 0.725814 0.369643 3 1 0 -0.284510 -0.984810 0.559997 4 1 0 -0.341654 -0.248348 -1.059316 5 6 0 1.378716 0.323373 0.107601 6 1 0 1.657523 0.449895 1.161002 7 1 0 2.019173 -0.465464 -0.306028 8 8 0 1.585920 1.563703 -0.582231 9 1 0 2.318444 1.445036 -1.204223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092547 0.000000 3 H 1.094651 1.774472 0.000000 4 H 1.092042 1.769502 1.779836 0.000000 5 C 1.516539 2.149172 2.163868 2.155976 0.000000 6 H 2.161545 2.517248 2.488188 3.068234 1.096994 7 H 2.154605 3.058999 2.515289 2.487587 1.097059 8 O 2.404813 2.628210 3.361267 2.688249 1.434301 9 H 3.078827 3.493263 3.973914 3.156686 1.965222 6 7 8 9 6 H 0.000000 7 H 1.766593 0.000000 8 O 2.069917 2.093207 0.000000 9 H 2.649794 2.132212 0.968270 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 -1.218707 -0.237533 0.025198 2 1 0 -1.278820 -0.898362 -0.842760 3 1 0 -2.085986 0.430251 0.012824 4 1 0 -1.257928 -0.853554 0.926052 5 6 0 0.074108 0.554042 -0.018715 6 1 0 0.094332 1.210672 -0.897250 7 1 0 0.152373 1.194812 0.868318 8 8 0 1.180389 -0.356004 -0.090675 9 1 0 1.800508 -0.134841 0.619315 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5114470 9.2434339 8.1484126 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 81.5133373184 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) = -154.072305881 A.U. after 10 cycles Convg = 0.8616D-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 = 0.1621991733D-01 E2= -0.5376635082D-01 alpha-beta T2 = 0.1018773180D+00 E2= -0.3350309712D+00 beta-beta T2 = 0.1621991733D-01 E2= -0.5376635082D-01 ANorm= 0.1065043263D+01 E2 = -0.4425636728D+00 EUMP2 = -0.15451486955373D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.27D-03 Max=2.76D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.33D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-04 Max=2.80D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.55D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.41D-06 Max=2.62D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-06 Max=4.31D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-07 Max=1.84D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.09D-08 Max=6.23D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-09 Max=2.45D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.23D-10 Max=3.67D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.82D-11 Max=2.63D-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 -0.000460795 0.000562453 0.001219566 2 1 0.000200638 0.000074825 -0.000003378 3 1 0.000092743 -0.000071045 -0.000217132 4 1 0.000195659 -0.000100572 -0.000206859 5 6 0.000284169 -0.000654821 -0.001410785 6 1 -0.000232675 0.000292618 -0.000103399 7 1 0.000208851 -0.000037749 0.000192435 8 8 -0.000884832 -0.000134338 0.000162488 9 1 0.000596242 0.000068628 0.000367063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410785 RMS 0.000481840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000856270 RMS 0.000267410 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= -1.12D-03 DEPred=-1.11D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 9.8873D-01 5.5708D-01 Trust test= 1.00D+00 RLast= 1.86D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.04412 0.05174 0.05611 0.05788 Eigenvalues --- 0.11691 0.12384 0.14846 0.15888 0.16832 Eigenvalues --- 0.17950 0.25642 0.33489 0.34023 0.34288 Eigenvalues --- 0.34959 0.35579 0.36237 0.41147 0.53051 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.68562797D-06 EMin= 3.37635828D-03 Quartic linear search produced a step of 0.04370. Iteration 1 RMS(Cart)= 0.00270691 RMS(Int)= 0.00003145 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003090 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00006 0.00001 -0.00032 -0.00031 2.06430 R2 2.06859 -0.00007 0.00003 -0.00023 -0.00020 2.06839 R3 2.06366 0.00017 -0.00001 0.00054 0.00053 2.06419 R4 2.86584 -0.00021 0.00008 -0.00053 -0.00044 2.86540 R5 2.07302 -0.00012 -0.00007 -0.00013 -0.00020 2.07281 R6 2.07314 0.00008 -0.00004 0.00012 0.00008 2.07322 R7 2.71044 -0.00035 0.00009 -0.00073 -0.00064 2.70980 R8 1.82977 0.00021 -0.00011 0.00045 0.00033 1.83010 A1 1.89274 0.00019 -0.00011 0.00222 0.00212 1.89486 A2 1.88828 0.00025 -0.00010 0.00138 0.00127 1.88955 A3 1.91730 -0.00020 0.00001 -0.00118 -0.00117 1.91613 A4 1.90180 0.00003 -0.00002 -0.00062 -0.00064 1.90116 A5 1.93549 0.00005 0.00001 0.00033 0.00034 1.93583 A6 1.92724 -0.00031 0.00019 -0.00202 -0.00183 1.92541 A7 1.92980 -0.00047 -0.00331 0.00045 -0.00284 1.92695 A8 1.92013 0.00056 0.00329 0.00034 0.00363 1.92376 A9 1.90476 -0.00003 0.00067 -0.00067 -0.00007 1.90469 A10 1.87194 0.00001 -0.00015 0.00047 0.00039 1.87233 A11 1.90222 -0.00015 -0.00034 -0.00262 -0.00300 1.89922 A12 1.93492 0.00007 -0.00016 0.00205 0.00180 1.93672 A13 1.88837 -0.00018 0.00007 -0.00082 -0.00075 1.88762 D1 1.10884 -0.00016 -0.00051 -0.00590 -0.00638 1.10246 D2 -3.10987 -0.00009 -0.00051 -0.00484 -0.00539 -3.11527 D3 -0.98333 0.00034 0.00160 -0.00252 -0.00090 -0.98423 D4 -0.98317 -0.00030 -0.00039 -0.00811 -0.00847 -0.99164 D5 1.08130 -0.00023 -0.00039 -0.00705 -0.00749 1.07382 D6 -3.07534 0.00020 0.00172 -0.00473 -0.00299 -3.07833 D7 -3.09306 -0.00017 -0.00050 -0.00620 -0.00667 -3.09973 D8 -1.02858 -0.00009 -0.00050 -0.00514 -0.00569 -1.03427 D9 1.09796 0.00033 0.00161 -0.00282 -0.00120 1.09677 D10 -2.21861 -0.00086 0.00000 0.00000 0.00000 -2.21861 D11 1.95548 -0.00017 0.00387 0.00146 0.00533 1.96081 D12 -0.10103 -0.00013 0.00435 0.00129 0.00563 -0.09540 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.005750 0.001800 NO RMS Displacement 0.002708 0.001200 NO Predicted change in Energy=-5.239646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079685 -0.075131 -0.012973 2 1 0 -0.714181 0.726106 0.372686 3 1 0 -0.284171 -0.986719 0.557304 4 1 0 -0.341787 -0.245631 -1.059588 5 6 0 1.378684 0.322429 0.106545 6 1 0 1.654518 0.452542 1.160180 7 1 0 2.021613 -0.466295 -0.303563 8 8 0 1.585579 1.562957 -0.582318 9 1 0 2.317429 1.443740 -1.205273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092382 0.000000 3 H 1.094543 1.775602 0.000000 4 H 1.092323 1.770412 1.779571 0.000000 5 C 1.516304 2.147992 2.163826 2.154665 0.000000 6 H 2.159209 2.511118 2.488664 3.065950 1.096886 7 H 2.157059 3.060016 2.515666 2.491170 1.097102 8 O 2.404285 2.627023 3.360886 2.685799 1.433962 9 H 3.078100 3.492221 3.972673 3.153828 1.964548 6 7 8 9 6 H 0.000000 7 H 1.766795 0.000000 8 O 2.067383 2.094205 0.000000 9 H 2.649017 2.132797 0.968447 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 -1.218600 -0.237537 0.025284 2 1 0 -1.277898 -0.897334 -0.843307 3 1 0 -2.085990 0.429973 0.015767 4 1 0 -1.255584 -0.853769 0.926428 5 6 0 0.074009 0.553925 -0.018645 6 1 0 0.093909 1.205171 -0.901052 7 1 0 0.153528 1.199649 0.864728 8 8 0 1.179982 -0.355985 -0.090305 9 1 0 1.799723 -0.134141 0.620044 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5184720 9.2479781 8.1529790 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 81.5275372132 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) = -154.072305228 A.U. after 9 cycles Convg = 0.3534D-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 = 0.1621995633D-01 E2= -0.5376935161D-01 alpha-beta T2 = 0.1018715144D+00 E2= -0.3350312899D+00 beta-beta T2 = 0.1621995633D-01 E2= -0.5376935161D-01 ANorm= 0.1065040575D+01 E2 = -0.4425699931D+00 EUMP2 = -0.15451487522122D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.27D-03 Max=2.75D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.33D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-04 Max=2.80D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.01D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.55D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.41D-06 Max=2.61D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-06 Max=4.30D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-07 Max=1.82D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.08D-08 Max=6.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=1.09D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.87D-09 Max=2.44D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.23D-10 Max=3.66D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.88D-11 Max=2.69D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179625 0.000227751 0.000427867 2 1 0.000052844 0.000014433 -0.000005401 3 1 0.000012247 -0.000013048 -0.000063673 4 1 0.000012052 -0.000032067 -0.000021768 5 6 0.000216537 -0.000261440 -0.000396355 6 1 0.000011382 0.000015586 0.000006382 7 1 -0.000003865 0.000005758 0.000033875 8 8 -0.000559759 -0.000148160 -0.000381580 9 1 0.000438187 0.000191188 0.000400655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559759 RMS 0.000229345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000556831 RMS 0.000137715 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= -5.67D-06 DEPred=-5.24D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 9.8873D-01 5.9424D-02 Trust test= 1.08D+00 RLast= 1.98D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00330 0.04459 0.05111 0.05389 0.05776 Eigenvalues --- 0.11640 0.12395 0.14538 0.15772 0.16960 Eigenvalues --- 0.18087 0.25755 0.33482 0.34009 0.34331 Eigenvalues --- 0.34974 0.35627 0.36240 0.41309 0.52916 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=-7.21617242D-08. DIIS coeffs: 1.07899 -0.07899 Iteration 1 RMS(Cart)= 0.00057507 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06430 -0.00002 -0.00002 -0.00006 -0.00008 2.06422 R2 2.06839 -0.00002 -0.00002 -0.00006 -0.00007 2.06831 R3 2.06419 0.00002 0.00004 0.00003 0.00007 2.06426 R4 2.86540 0.00002 -0.00004 0.00013 0.00010 2.86550 R5 2.07281 0.00001 -0.00002 0.00004 0.00003 2.07284 R6 2.07322 -0.00002 0.00001 -0.00007 -0.00006 2.07316 R7 2.70980 0.00001 -0.00005 0.00007 0.00002 2.70982 R8 1.83010 0.00005 0.00003 0.00006 0.00009 1.83019 A1 1.89486 0.00004 0.00017 0.00035 0.00052 1.89538 A2 1.88955 0.00004 0.00010 0.00015 0.00025 1.88980 A3 1.91613 -0.00006 -0.00009 -0.00019 -0.00029 1.91584 A4 1.90116 -0.00002 -0.00005 -0.00029 -0.00034 1.90083 A5 1.93583 0.00002 0.00003 0.00013 0.00016 1.93599 A6 1.92541 -0.00001 -0.00014 -0.00014 -0.00028 1.92513 A7 1.92695 -0.00022 -0.00022 0.00026 0.00003 1.92699 A8 1.92376 0.00025 0.00029 -0.00005 0.00023 1.92399 A9 1.90469 -0.00004 -0.00001 -0.00021 -0.00021 1.90448 A10 1.87233 -0.00001 0.00003 -0.00012 -0.00009 1.87224 A11 1.89922 0.00000 -0.00024 0.00007 -0.00016 1.89905 A12 1.93672 0.00001 0.00014 0.00006 0.00021 1.93692 A13 1.88762 0.00004 -0.00006 0.00026 0.00020 1.88782 D1 1.10246 -0.00005 -0.00050 -0.00059 -0.00109 1.10137 D2 -3.11527 -0.00005 -0.00043 -0.00062 -0.00104 -3.11631 D3 -0.98423 0.00011 -0.00007 -0.00071 -0.00078 -0.98500 D4 -0.99164 -0.00007 -0.00067 -0.00098 -0.00165 -0.99329 D5 1.07382 -0.00007 -0.00059 -0.00101 -0.00160 1.07222 D6 -3.07833 0.00008 -0.00024 -0.00110 -0.00134 -3.07966 D7 -3.09973 -0.00005 -0.00053 -0.00062 -0.00114 -3.10087 D8 -1.03427 -0.00005 -0.00045 -0.00064 -0.00109 -1.03537 D9 1.09677 0.00011 -0.00009 -0.00073 -0.00083 1.09594 D10 -2.21861 -0.00056 0.00000 0.00000 0.00000 -2.21861 D11 1.96081 -0.00027 0.00042 -0.00023 0.00019 1.96099 D12 -0.09540 -0.00026 0.00044 -0.00016 0.00028 -0.09512 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-9.534588D-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) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R7 R(5,8) 1.434 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2635 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7859 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 108.9286 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.915 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.318 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4064 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 110.2231 -DE/DX = 0.0003 ! ! A9 A(1,5,8) 109.1308 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2764 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.8171 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9657 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1527 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.1665 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -178.4916 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -56.392 -DE/DX = 0.0001 ! ! D4 D(3,1,5,6) -56.8167 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 61.5253 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -176.3751 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -177.6015 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.2595 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 62.8401 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) -127.1167 -DE/DX = -0.0006 ! ! D11 D(6,5,8,9) 112.3459 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) -5.4658 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02460534 RMS(Int)= 0.02124524 Iteration 2 RMS(Cart)= 0.00082655 RMS(Int)= 0.02123137 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.02123137 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.02123137 Iteration 1 RMS(Cart)= 0.01214044 RMS(Int)= 0.01037057 Iteration 2 RMS(Cart)= 0.00596362 RMS(Int)= 0.01159353 Iteration 3 RMS(Cart)= 0.00292105 RMS(Int)= 0.01292590 Iteration 4 RMS(Cart)= 0.00142902 RMS(Int)= 0.01370063 Iteration 5 RMS(Cart)= 0.00069872 RMS(Int)= 0.01410324 Iteration 6 RMS(Cart)= 0.00034155 RMS(Int)= 0.01430517 Iteration 7 RMS(Cart)= 0.00016693 RMS(Int)= 0.01440502 Iteration 8 RMS(Cart)= 0.00008159 RMS(Int)= 0.01445409 Iteration 9 RMS(Cart)= 0.00003987 RMS(Int)= 0.01447814 Iteration 10 RMS(Cart)= 0.00001949 RMS(Int)= 0.01448991 Iteration 11 RMS(Cart)= 0.00000952 RMS(Int)= 0.01449566 Iteration 12 RMS(Cart)= 0.00000465 RMS(Int)= 0.01449847 Iteration 13 RMS(Cart)= 0.00000227 RMS(Int)= 0.01449985 Iteration 14 RMS(Cart)= 0.00000111 RMS(Int)= 0.01450052 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.01450085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069491 -0.070178 -0.021126 2 1 0 -0.722186 0.719234 0.358429 3 1 0 -0.282432 -0.992998 0.527553 4 1 0 -0.298664 -0.225706 -1.077847 5 6 0 1.381105 0.338090 0.148104 6 1 0 1.705675 0.460208 1.188847 7 1 0 1.976066 -0.474589 -0.287129 8 8 0 1.601256 1.571347 -0.549694 9 1 0 2.246672 1.408593 -1.254137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092357 0.000000 3 H 1.094527 1.775873 0.000000 4 H 1.092413 1.770641 1.779413 0.000000 5 C 1.516427 2.147869 2.164055 2.154633 0.000000 6 H 2.212817 2.578992 2.549840 3.102540 1.096998 7 H 2.102049 3.020352 2.456272 2.421069 1.097203 8 O 2.401121 2.636127 3.359257 2.667966 1.433984 9 H 3.011925 3.448145 3.916430 3.029974 1.965060 6 7 8 9 6 H 0.000000 7 H 1.767898 0.000000 8 O 2.065928 2.096492 0.000000 9 H 2.675871 2.134176 0.969170 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 -1.212434 -0.242930 0.014444 2 1 0 -1.280619 -0.863813 -0.881714 3 1 0 -2.085181 0.416682 0.049273 4 1 0 -1.229361 -0.898875 0.887837 5 6 0 0.073107 0.560852 -0.015056 6 1 0 0.142717 1.286333 -0.834956 7 1 0 0.097264 1.126033 0.925072 8 8 0 1.183693 -0.341861 -0.104606 9 1 0 1.721593 -0.239006 0.695003 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0982118 9.2950877 8.1973029 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 81.5752480205 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) = -154.070998454 A.U. after 11 cycles Convg = 0.3346D-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 = 0.1622815407D-01 E2= -0.5378848387D-01 alpha-beta T2 = 0.1019300431D+00 E2= -0.3351315187D+00 beta-beta T2 = 0.1622815407D-01 E2= -0.5378848387D-01 ANorm= 0.1065075749D+01 E2 = -0.4427084864D+00 EUMP2 = -0.15451370694073D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.28D-03 Max=2.62D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.34D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.93D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.66D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.35D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=4.56D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.10D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=5.18D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=9.21D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-09 Max=2.40D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.86D-10 Max=3.40D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.97D-11 Max=2.25D-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 -0.003070660 0.003891304 0.009147066 2 1 -0.001376399 -0.000374673 -0.000236808 3 1 -0.000436115 -0.000237576 -0.000063455 4 1 0.001427817 0.000281340 0.000236034 5 6 0.001755440 -0.006687884 -0.012256245 6 1 -0.005914237 -0.000251681 -0.000039768 7 1 0.006154331 0.002121168 0.001626535 8 8 0.001782328 0.001086931 0.000894958 9 1 -0.000322505 0.000171071 0.000691684 ------------------------------------------------------------------- Cartesian Forces: Max 0.012256245 RMS 0.003832680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009066543 RMS 0.002846084 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 --- 0.00330 0.04462 0.05134 0.05364 0.05769 Eigenvalues --- 0.11646 0.12406 0.14542 0.15786 0.17007 Eigenvalues --- 0.18104 0.25804 0.33490 0.34001 0.34331 Eigenvalues --- 0.34961 0.35634 0.36251 0.41343 0.52917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13206529D-03 EMin= 3.29672425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03170497 RMS(Int)= 0.00117029 Iteration 2 RMS(Cart)= 0.00097854 RMS(Int)= 0.00065543 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00065543 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001293 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001370 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06426 0.00047 0.00000 -0.00076 -0.00076 2.06350 R2 2.06836 0.00025 0.00000 -0.00016 -0.00016 2.06819 R3 2.06436 -0.00057 0.00000 0.00084 0.00084 2.06520 R4 2.86563 0.00133 0.00000 0.00243 0.00243 2.86806 R5 2.07303 -0.00182 0.00000 -0.00167 -0.00167 2.07135 R6 2.07341 0.00112 0.00000 -0.00107 -0.00107 2.07235 R7 2.70984 0.00053 0.00000 0.00112 0.00112 2.71096 R8 1.83147 -0.00075 0.00000 -0.00118 -0.00118 1.83028 A1 1.89533 -0.00095 0.00000 0.00360 0.00360 1.89893 A2 1.88983 0.00001 0.00000 0.00083 0.00083 1.89066 A3 1.91583 0.00233 0.00000 -0.00280 -0.00280 1.91303 A4 1.90082 0.00049 0.00000 -0.00474 -0.00474 1.89608 A5 1.93602 0.00065 0.00000 0.00228 0.00228 1.93830 A6 1.92512 -0.00253 0.00000 0.00083 0.00083 1.92596 A7 2.00300 -0.00907 0.00000 -0.07352 -0.07316 1.92984 A8 1.84942 0.00828 0.00000 0.07504 0.07497 1.92438 A9 1.90085 0.00340 0.00000 0.01454 0.01309 1.91394 A10 1.87376 -0.00025 0.00000 -0.00388 -0.00233 1.87143 A11 1.89705 0.00100 0.00000 -0.00977 -0.01069 1.88636 A12 1.93984 -0.00346 0.00000 -0.00056 -0.00257 1.93727 A13 1.88758 -0.00001 0.00000 0.00234 0.00234 1.88992 D1 1.11651 -0.00053 0.00000 -0.02371 -0.02304 1.09348 D2 -3.10239 -0.00043 0.00000 -0.01980 -0.02079 -3.12318 D3 -1.01421 0.00188 0.00000 0.02895 0.02927 -0.98495 D4 -0.97811 -0.00127 0.00000 -0.02782 -0.02715 -1.00526 D5 1.08617 -0.00117 0.00000 -0.02391 -0.02490 1.06127 D6 -3.10884 0.00114 0.00000 0.02484 0.02515 -3.08368 D7 -3.08570 -0.00063 0.00000 -0.02392 -0.02325 -3.10895 D8 -1.02142 -0.00053 0.00000 -0.02001 -0.02100 -1.04242 D9 1.06676 0.00178 0.00000 0.02874 0.02906 1.09581 D10 -2.04408 -0.00631 0.00000 0.00000 0.00000 -2.04407 D11 2.04547 0.00209 0.00000 0.08859 0.08864 2.13411 D12 -0.01299 0.00382 0.00000 0.09969 0.09947 0.08649 Item Value Threshold Converged? Maximum Force 0.006769 0.000450 NO RMS Force 0.002433 0.000300 NO Maximum Displacement 0.107306 0.001800 NO RMS Displacement 0.031578 0.001200 NO Predicted change in Energy=-1.107952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073032 -0.070759 -0.017849 2 1 0 -0.707760 0.728519 0.370278 3 1 0 -0.287667 -0.991117 0.534125 4 1 0 -0.323305 -0.228075 -1.069968 5 6 0 1.385834 0.322816 0.124481 6 1 0 1.649351 0.449226 1.180909 7 1 0 2.032850 -0.465044 -0.279576 8 8 0 1.616537 1.570797 -0.544348 9 1 0 2.245191 1.417637 -1.265052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091955 0.000000 3 H 1.094441 1.777771 0.000000 4 H 1.092858 1.771210 1.776687 0.000000 5 C 1.517711 2.146659 2.166756 2.156697 0.000000 6 H 2.161945 2.508206 2.498991 3.068640 1.096112 7 H 2.158402 3.059059 2.514688 2.496465 1.096638 8 O 2.413825 2.635969 3.369347 2.697258 1.434578 9 H 3.024069 3.445157 3.931221 3.056730 1.966705 6 7 8 9 6 H 0.000000 7 H 1.765212 0.000000 8 O 2.058036 2.094772 0.000000 9 H 2.697326 2.135589 0.968544 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 -1.218722 -0.241368 0.020592 2 1 0 -1.275790 -0.881720 -0.862051 3 1 0 -2.089511 0.421498 0.032350 4 1 0 -1.251620 -0.876987 0.908987 5 6 0 0.072676 0.555344 -0.010799 6 1 0 0.094828 1.218772 -0.883058 7 1 0 0.149821 1.188811 0.881044 8 8 0 1.189890 -0.339759 -0.103742 9 1 0 1.729433 -0.236160 0.693904 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4039049 9.2084757 8.1478652 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 81.4782526180 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) = -154.072251911 A.U. after 10 cycles Convg = 0.8223D-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 = 0.1622372580D-01 E2= -0.5376928855D-01 alpha-beta T2 = 0.1018928774D+00 E2= -0.3350475984D+00 beta-beta T2 = 0.1622372580D-01 E2= -0.5376928855D-01 ANorm= 0.1065054144D+01 E2 = -0.4425861755D+00 EUMP2 = -0.15451483808698D+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=2.56D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.35D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.89D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.67D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.74D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.01D-07 Max=1.76D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.61D-08 Max=4.02D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-09 Max=1.96D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.57D-10 Max=3.16D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.28D-11 Max=2.37D-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 0.000425371 -0.000006439 -0.000046689 2 1 -0.000357037 -0.000099127 0.000035614 3 1 -0.000044998 0.000050624 0.000362356 4 1 0.000036765 0.000228755 0.000072087 5 6 -0.000176863 -0.000127831 -0.001005288 6 1 -0.000396342 0.000137475 -0.000151152 7 1 0.000439395 -0.000039346 0.000078627 8 8 0.000448835 0.000236051 0.000673213 9 1 -0.000375126 -0.000380163 -0.000018768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005288 RMS 0.000331681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000634460 RMS 0.000255980 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= -1.13D-03 DEPred=-1.11D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 9.8873D-01 5.5904D-01 Trust test= 1.02D+00 RLast= 1.86D-01 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.04368 0.05135 0.05417 0.05774 Eigenvalues --- 0.11661 0.12516 0.14546 0.15686 0.16797 Eigenvalues --- 0.18064 0.25632 0.33494 0.33987 0.34285 Eigenvalues --- 0.34971 0.35577 0.36233 0.41396 0.52906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.31538397D-06 EMin= 3.29950255D-03 Quartic linear search produced a step of 0.07100. Iteration 1 RMS(Cart)= 0.00299171 RMS(Int)= 0.00005114 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00005052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005052 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00015 -0.00005 0.00046 0.00041 2.06390 R2 2.06819 0.00015 -0.00001 0.00040 0.00039 2.06859 R3 2.06520 -0.00011 0.00006 -0.00024 -0.00018 2.06502 R4 2.86806 -0.00014 0.00017 -0.00089 -0.00072 2.86734 R5 2.07135 -0.00023 -0.00012 -0.00022 -0.00034 2.07101 R6 2.07235 0.00026 -0.00008 0.00059 0.00051 2.07286 R7 2.71096 -0.00042 0.00008 -0.00100 -0.00092 2.71004 R8 1.83028 -0.00017 -0.00008 -0.00013 -0.00021 1.83007 A1 1.89893 -0.00026 0.00026 -0.00287 -0.00261 1.89632 A2 1.89066 -0.00018 0.00006 -0.00127 -0.00122 1.88945 A3 1.91303 0.00047 -0.00020 0.00165 0.00145 1.91448 A4 1.89608 0.00022 -0.00034 0.00238 0.00205 1.89813 A5 1.93830 -0.00014 0.00016 -0.00136 -0.00120 1.93710 A6 1.92596 -0.00011 0.00006 0.00141 0.00147 1.92742 A7 1.92984 -0.00043 -0.00519 -0.00048 -0.00565 1.92419 A8 1.92438 0.00025 0.00532 -0.00091 0.00440 1.92878 A9 1.91394 0.00050 0.00093 0.00202 0.00284 1.91678 A10 1.87143 0.00007 -0.00017 0.00011 0.00006 1.87148 A11 1.88636 -0.00019 -0.00076 -0.00164 -0.00246 1.88390 A12 1.93727 -0.00022 -0.00018 0.00084 0.00049 1.93776 A13 1.88992 -0.00063 0.00017 -0.00320 -0.00303 1.88689 D1 1.09348 -0.00008 -0.00164 0.00059 -0.00099 1.09248 D2 -3.12318 -0.00010 -0.00148 -0.00015 -0.00170 -3.12488 D3 -0.98495 0.00011 0.00208 0.00164 0.00375 -0.98120 D4 -1.00526 0.00003 -0.00193 0.00396 0.00208 -1.00318 D5 1.06127 0.00001 -0.00177 0.00322 0.00137 1.06264 D6 -3.08368 0.00022 0.00179 0.00501 0.00682 -3.07686 D7 -3.10895 -0.00008 -0.00165 0.00092 -0.00068 -3.10963 D8 -1.04242 -0.00010 -0.00149 0.00018 -0.00139 -1.04381 D9 1.09581 0.00011 0.00206 0.00197 0.00406 1.09987 D10 -2.04407 -0.00007 0.00000 0.00000 0.00000 -2.04407 D11 2.13411 0.00028 0.00629 0.00039 0.00669 2.14080 D12 0.08649 0.00043 0.00706 0.00077 0.00781 0.09430 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.008196 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-9.078653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072935 -0.070865 -0.018384 2 1 0 -0.708232 0.728016 0.370234 3 1 0 -0.286453 -0.989540 0.537226 4 1 0 -0.326314 -0.229061 -1.069527 5 6 0 1.385901 0.322232 0.121500 6 1 0 1.645014 0.448386 1.178863 7 1 0 2.036158 -0.464266 -0.280742 8 8 0 1.618673 1.571862 -0.542470 9 1 0 2.246189 1.417237 -1.263701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092171 0.000000 3 H 1.094648 1.776452 0.000000 4 H 1.092762 1.770528 1.778081 0.000000 5 C 1.517331 2.147539 2.165719 2.157348 0.000000 6 H 2.157399 2.503965 2.491966 3.065995 1.095934 7 H 2.161450 3.062186 2.517837 2.501755 1.096910 8 O 2.415524 2.638104 3.369870 2.702607 1.434090 9 H 3.023838 3.445776 3.930672 3.060355 1.964157 6 7 8 9 6 H 0.000000 7 H 1.765325 0.000000 8 O 2.055694 2.094901 0.000000 9 H 2.695589 2.133161 0.968431 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 -1.219374 -0.240695 0.021500 2 1 0 -1.277401 -0.884674 -0.858705 3 1 0 -2.088622 0.424616 0.026428 4 1 0 -1.256191 -0.873456 0.911661 5 6 0 0.072924 0.553807 -0.010579 6 1 0 0.092291 1.211268 -0.887186 7 1 0 0.153053 1.193331 0.877002 8 8 0 1.190876 -0.339573 -0.103681 9 1 0 1.728561 -0.233175 0.694714 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4830227 9.1973130 8.1436117 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 81.4803714209 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) = -154.072264270 A.U. after 9 cycles Convg = 0.4519D-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 = 0.1622308559D-01 E2= -0.5377053563D-01 alpha-beta T2 = 0.1018851003D+00 E2= -0.3350421062D+00 beta-beta T2 = 0.1622308559D-01 E2= -0.5377053563D-01 ANorm= 0.1065049892D+01 E2 = -0.4425831775D+00 EUMP2 = -0.15451484744712D+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=2.55D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.35D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.88D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.67D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.26D-06 Max=2.36D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.69D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-07 Max=1.76D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.56D-08 Max=4.09D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=6.08D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=1.85D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.50D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.29D-11 Max=2.43D-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 0.000080565 -0.000173173 -0.000306749 2 1 -0.000030311 0.000001494 0.000003868 3 1 0.000012321 0.000010341 0.000042257 4 1 -0.000014669 0.000020017 0.000007441 5 6 -0.000187006 0.000171859 0.000280139 6 1 0.000013520 -0.000025220 -0.000002866 7 1 0.000011423 -0.000008209 0.000018127 8 8 0.000467750 0.000080549 0.000219928 9 1 -0.000353593 -0.000077658 -0.000262144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467750 RMS 0.000166888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395420 RMS 0.000097889 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= -9.36D-06 DEPred=-9.08D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 9.8873D-01 5.1121D-02 Trust test= 1.03D+00 RLast= 1.70D-02 DXMaxT set to 5.88D-01 Eigenvalues --- 0.00329 0.04277 0.05128 0.05428 0.05774 Eigenvalues --- 0.11663 0.12524 0.14415 0.15479 0.16942 Eigenvalues --- 0.18080 0.25677 0.33494 0.33953 0.34315 Eigenvalues --- 0.34972 0.35555 0.36254 0.41605 0.52876 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.75771166D-08. DIIS coeffs: 1.02699 -0.02699 Iteration 1 RMS(Cart)= 0.00044232 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06390 0.00002 0.00001 0.00006 0.00007 2.06398 R2 2.06859 0.00001 0.00001 0.00002 0.00003 2.06861 R3 2.06502 -0.00001 0.00000 -0.00002 -0.00002 2.06500 R4 2.86734 0.00001 -0.00002 0.00003 0.00001 2.86735 R5 2.07101 0.00000 -0.00001 0.00001 0.00000 2.07102 R6 2.07286 0.00001 0.00001 0.00001 0.00002 2.07288 R7 2.71004 0.00004 -0.00002 0.00008 0.00006 2.71009 R8 1.83007 -0.00002 -0.00001 -0.00003 -0.00004 1.83003 A1 1.89632 -0.00001 -0.00007 -0.00016 -0.00023 1.89609 A2 1.88945 -0.00002 -0.00003 -0.00010 -0.00013 1.88931 A3 1.91448 0.00003 0.00004 0.00005 0.00009 1.91456 A4 1.89813 0.00002 0.00006 0.00024 0.00029 1.89842 A5 1.93710 -0.00004 -0.00003 -0.00029 -0.00032 1.93678 A6 1.92742 0.00002 0.00004 0.00027 0.00031 1.92773 A7 1.92419 0.00017 -0.00015 0.00008 -0.00007 1.92412 A8 1.92878 -0.00017 0.00012 -0.00010 0.00002 1.92881 A9 1.91678 0.00002 0.00008 0.00015 0.00022 1.91700 A10 1.87148 -0.00001 0.00000 -0.00029 -0.00029 1.87119 A11 1.88390 -0.00001 -0.00007 0.00014 0.00007 1.88397 A12 1.93776 0.00000 0.00001 0.00003 0.00004 1.93780 A13 1.88689 0.00001 -0.00008 0.00008 0.00000 1.88689 D1 1.09248 0.00004 -0.00003 0.00084 0.00081 1.09330 D2 -3.12488 0.00002 -0.00005 0.00047 0.00043 -3.12446 D3 -0.98120 -0.00007 0.00010 0.00054 0.00064 -0.98056 D4 -1.00318 0.00006 0.00006 0.00120 0.00125 -1.00192 D5 1.06264 0.00004 0.00004 0.00083 0.00086 1.06351 D6 -3.07686 -0.00005 0.00018 0.00089 0.00108 -3.07579 D7 -3.10963 0.00004 -0.00002 0.00091 0.00090 -3.10873 D8 -1.04381 0.00002 -0.00004 0.00054 0.00051 -1.04330 D9 1.09987 -0.00007 0.00011 0.00061 0.00072 1.10059 D10 -2.04407 0.00040 0.00000 0.00000 0.00000 -2.04407 D11 2.14080 0.00018 0.00018 -0.00026 -0.00008 2.14071 D12 0.09430 0.00020 0.00021 -0.00001 0.00020 0.09450 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.982590D-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) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4341 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6513 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2574 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7546 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9876 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4333 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.248 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.5112 -DE/DX = -0.0002 ! ! A9 A(1,5,8) 109.8233 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2281 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.9396 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0256 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1108 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 62.5947 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.0425 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -56.2186 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -57.4779 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 60.8849 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -176.2912 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) -178.1686 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.8058 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 63.0181 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) -117.1167 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) 122.6586 -DE/DX = 0.0002 ! ! D12 D(7,5,8,9) 5.403 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -154.51712-154.51696-154.51652-154.51592-154.51534 R1 1.09508 1.09466 1.09427 1.09383 1.09336 R2 1.09438 1.09458 1.09472 1.09476 1.09480 R3 1.09216 1.09209 1.09197 1.09198 1.09202 R4 1.51989 1.51995 1.51966 1.51926 1.51868 R5 1.09935 1.09893 1.09826 1.09769 1.09718 R6 1.09230 1.09255 1.09306 1.09375 1.09455 R7 1.42877 1.42931 1.43058 1.43185 1.43325 R8 0.97186 0.97137 0.97065 0.96979 0.96900 A1 107.83623 107.98371 108.14860 108.34018 108.52395 A2 108.30560 108.26862 108.24510 108.23297 108.22668 A3 110.75348 110.80769 110.80890 110.76284 110.65104 A4 108.85339 108.83857 108.81834 108.76970 108.70924 A5 111.05906 111.03658 111.03573 111.01844 111.02497 A6 109.95246 109.82813 109.70960 109.64471 109.63472 A7 110.49544 110.74273 110.88626 110.94379 110.85132 A8 110.54134 110.32275 110.12943 110.05135 110.07601 A9 112.26123 112.08545 111.80510 111.37266 110.81605 A10 107.42784 107.35746 107.28827 107.22118 107.19456 A11 110.87420 110.95985 111.03491 111.06213 111.04596 A12 105.00436 105.12609 105.46091 105.98630 106.70690 A13 106.99851 107.14795 107.36370 107.59982 107.85010 D1 61.02498 60.98493 61.05175 60.77131 60.43497 D2 179.80954 179.69978 179.64819 179.27102 178.85975 D3 -63.31073 -63.51933 -63.45131 -63.49248 -63.33972 D4 -58.77025 -59.01689 -59.15800 -59.63772 -60.13539 D5 60.01431 59.69796 59.43843 58.86198 58.28939 D6 176.89404 176.47884 176.33894 176.09848 176.08992 D7 -179.31235-179.44391-179.48141-179.84701 179.73302 D8 -60.52779 -60.72907 -60.88497 -61.34731 -61.84220 D9 56.35195 56.05182 56.01553 55.88920 55.95833 D10 62.88319 72.88321 82.88307 92.88315 102.88305 D11 -61.24234 -51.50048 -41.53701 -31.31387 -20.77998 D12 -176.96848-167.25279-157.43166-147.43994-137.28000 6 7 8 9 10 Eigenvalues -- -154.51493-154.51482-154.51503-154.51549-154.51605 R1 1.09292 1.09251 1.09225 1.09188 1.09187 R2 1.09472 1.09460 1.09431 1.09430 1.09391 R3 1.09210 1.09229 1.09231 1.09247 1.09242 R4 1.51793 1.51675 1.51573 1.51472 1.51438 R5 1.09696 1.09693 1.09731 1.09768 1.09830 R6 1.09558 1.09646 1.09751 1.09813 1.09891 R7 1.43380 1.43423 1.43337 1.43303 1.43099 R8 0.96858 0.96839 0.96877 0.96936 0.97015 A1 108.69995 108.85592 108.96495 109.03798 109.02251 A2 108.24258 108.26493 108.30574 108.34963 108.38567 A3 110.51735 110.35288 110.22605 110.10079 110.03859 A4 108.66157 108.61321 108.59231 108.58170 108.64172 A5 110.98631 110.95547 110.88684 110.86729 110.80118 A6 109.66626 109.73502 109.80592 109.84779 109.89892 A7 110.61568 110.35209 110.08409 109.95655 109.87716 A8 110.17179 110.34415 110.48363 110.60014 110.57858 A9 110.19905 109.40296 108.73640 108.06137 107.60035 A10 107.18247 107.25849 107.30631 107.44671 107.49105 A11 111.02550 110.99761 110.94841 110.87872 110.89864 A12 107.55465 108.44831 109.27757 109.91086 110.41480 A13 108.07399 108.14956 108.14630 108.04634 107.92531 D1 60.02337 59.52820 59.05439 58.99091 59.06330 D2 178.34706 177.88959 177.39456 177.49665 177.56088 D3 -63.12808 -62.87357 -62.68103 -62.15521 -61.77607 D4 -60.65374 -61.21511 -61.69646 -61.75579 -61.57999 D5 57.66995 57.14628 56.64372 56.74994 56.91759 D6 176.19481 176.38312 176.56812 177.09808 177.58064 D7 179.27807 178.75183 178.29413 178.23329 178.34333 D8 -62.39824 -62.88679 -63.36570 -63.26097 -63.15910 D9 56.12662 56.35006 56.55871 57.08717 57.50396 D10 112.88315 122.88307 132.88300 142.88307 152.88308 D11 -10.02861 0.86801 11.67598 22.31146 32.68777 D12 -126.99978-116.71542-106.44617 -96.33806 -86.35081 11 12 13 14 15 Eigenvalues -- -154.51657-154.51690-154.51696-154.51674-154.51628 R1 1.09184 1.09198 1.09212 1.09225 1.09240 R2 1.09381 1.09356 1.09364 1.09371 1.09384 R3 1.09236 1.09213 1.09202 1.09191 1.09184 R4 1.51361 1.51382 1.51347 1.51363 1.51405 R5 1.09882 1.09924 1.09940 1.09935 1.09906 R6 1.09926 1.09942 1.09930 1.09901 1.09850 R7 1.43027 1.42908 1.42923 1.42968 1.43071 R8 0.97084 0.97123 0.97132 0.97105 0.97040 A1 108.97760 108.92734 108.80900 108.72284 108.64937 A2 108.42532 108.45204 108.45017 108.43955 108.40341 A3 110.01927 109.94170 109.96943 109.95696 109.92418 A4 108.66147 108.80285 108.86948 108.94044 109.03365 A5 110.74568 110.73756 110.72216 110.73828 110.77228 A6 109.96093 109.93173 109.97210 109.99337 110.00710 A7 109.95780 110.09695 110.27600 110.44671 110.56530 A8 110.51620 110.34708 110.17630 110.00270 109.90198 A9 107.25982 107.04245 107.03093 107.15691 107.43250 A10 107.55277 107.57134 107.58372 107.55700 107.51396 A11 110.88527 110.93557 110.89018 110.79345 110.55357 A12 110.69142 110.87112 110.90736 110.90705 110.89490 A13 107.76388 107.71880 107.65729 107.71563 107.84928 D1 59.52773 60.37790 61.24518 62.17651 62.80343 D2 178.11327 178.96848 179.85630-179.24766-178.66345 D3 -61.13510 -60.29389 -59.46752 -58.59502 -57.91640 D4 -61.01078 -60.04194 -59.03522 -57.99869 -57.28071 D5 57.57476 58.54864 59.57590 60.57714 61.25241 D6 178.32639 179.28627-179.74792-178.77023-178.00054 D7 178.88317 179.69997-179.39279-178.46907-177.89851 D8 -62.53129 -61.70945 -60.78166 -59.89324 -59.36539 D9 58.22034 59.02818 59.89452 60.75940 61.38165 D10 162.88308 172.88310-177.11684-167.11690-157.11672 D11 42.80959 52.74611 62.56176 72.33164 82.15604 D12 -76.47624 -66.71288 -56.90678 -47.04002 -36.99821 16 17 18 19 Eigenvalues -- -154.51572-154.51520-154.51488-154.51485 R1 1.09245 1.09239 1.09238 1.09217 R2 1.09409 1.09427 1.09454 1.09465 R3 1.09192 1.09210 1.09232 1.09276 R4 1.51465 1.51542 1.51630 1.51733 R5 1.09853 1.09779 1.09689 1.09593 R6 1.09799 1.09745 1.09710 1.09691 R7 1.43191 1.43315 1.43396 1.43409 R8 0.96969 0.96899 0.96845 0.96843 A1 108.58571 108.60528 108.56730 108.65131 A2 108.35942 108.32922 108.26346 108.25738 A3 109.90504 109.83061 109.78589 109.69137 A4 109.01994 108.98663 108.92858 108.75463 A5 110.82436 110.88280 110.91497 110.98764 A6 110.09154 110.14920 110.31803 110.43328 A7 110.59579 110.54743 110.40638 110.24805 A8 109.88769 110.01228 110.22309 110.51117 A9 107.88152 108.43101 109.13078 109.82331 A10 107.43858 107.36300 107.27642 107.22807 A11 110.16249 109.55771 108.81707 107.93964 A12 110.89135 110.93458 110.96573 111.02560 A13 107.97681 108.11894 108.15271 108.11075 D1 63.32852 63.26783 63.16648 62.59471 D2 -178.22143-178.32744-178.49157-179.04250 D3 -57.21229 -56.84757 -56.39195 -56.21862 D4 -56.69715 -56.77119 -56.81670 -57.47788 D5 61.75290 61.63354 61.52525 60.88492 D6 -177.23796-176.88659-176.37513-176.29121 D7 -177.38717-177.49567-177.60145-178.16859 D8 -58.93712 -59.09094 -59.25950 -59.80580 D9 62.07202 62.38893 62.84011 63.01808 D10 -147.11668-137.11666-127.11671-117.11666 D11 92.07116 102.15275 112.34586 122.65862 D12 -26.73597 -16.20547 -5.46585 5.40300 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072935 -0.070865 -0.018384 2 1 0 -0.708232 0.728016 0.370234 3 1 0 -0.286453 -0.989540 0.537226 4 1 0 -0.326314 -0.229061 -1.069527 5 6 0 1.385901 0.322232 0.121500 6 1 0 1.645014 0.448386 1.178863 7 1 0 2.036158 -0.464266 -0.280742 8 8 0 1.618673 1.571862 -0.542470 9 1 0 2.246189 1.417237 -1.263701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092171 0.000000 3 H 1.094648 1.776452 0.000000 4 H 1.092762 1.770528 1.778081 0.000000 5 C 1.517331 2.147539 2.165719 2.157348 0.000000 6 H 2.157399 2.503965 2.491966 3.065995 1.095934 7 H 2.161450 3.062186 2.517837 2.501755 1.096910 8 O 2.415524 2.638104 3.369870 2.702607 1.434090 9 H 3.023838 3.445776 3.930672 3.060355 1.964157 6 7 8 9 6 H 0.000000 7 H 1.765325 0.000000 8 O 2.055694 2.094901 0.000000 9 H 2.695589 2.133161 0.968431 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 -1.219374 -0.240695 0.021500 2 1 0 -1.277401 -0.884674 -0.858705 3 1 0 -2.088622 0.424616 0.026428 4 1 0 -1.256191 -0.873456 0.911661 5 6 0 0.072924 0.553807 -0.010579 6 1 0 0.092291 1.211268 -0.887186 7 1 0 0.153053 1.193331 0.877002 8 8 0 1.190876 -0.339573 -0.103681 9 1 0 1.728561 -0.233175 0.694714 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4830227 9.1973130 8.1436117 ********************************************************************** 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 -- -20.55503 -11.27560 -11.21288 -1.34507 -1.00934 Alpha occ. eigenvalues -- -0.83532 -0.69231 -0.62844 -0.56518 -0.55078 Alpha occ. eigenvalues -- -0.51948 -0.47805 -0.43586 Alpha virt. eigenvalues -- 0.21619 0.26555 0.30343 0.31317 0.32363 Alpha virt. eigenvalues -- 0.34254 0.40551 0.41504 0.72493 0.75072 Alpha virt. eigenvalues -- 0.80493 0.81139 0.89725 0.92762 1.08253 Alpha virt. eigenvalues -- 1.11956 1.15320 1.17613 1.18182 1.19484 Alpha virt. eigenvalues -- 1.23757 1.27647 1.30096 1.47024 1.59630 Alpha virt. eigenvalues -- 1.70881 1.76442 1.81202 2.06168 2.12889 Alpha virt. eigenvalues -- 2.22657 2.27227 2.40310 2.49520 2.54390 Alpha virt. eigenvalues -- 2.60311 2.69869 2.78171 2.85408 2.98718 Alpha virt. eigenvalues -- 3.18615 4.13909 4.60241 4.82161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138241 0.391708 0.374397 0.384806 0.344628 -0.054841 2 H 0.391708 0.518943 -0.025750 -0.026917 -0.034969 -0.004200 3 H 0.374397 -0.025750 0.556860 -0.025086 -0.034794 0.001056 4 H 0.384806 -0.026917 -0.025086 0.538818 -0.034396 0.004462 5 C 0.344628 -0.034969 -0.034794 -0.034396 4.770291 0.406751 6 H -0.054841 -0.004200 0.001056 0.004462 0.406751 0.562982 7 H -0.045716 0.004520 -0.000296 -0.004417 0.398352 -0.038949 8 O -0.058050 0.000204 0.003162 0.002111 0.205926 -0.039650 9 H 0.002896 -0.000208 -0.000181 0.000495 -0.022207 0.004031 7 8 9 1 C -0.045716 -0.058050 0.002896 2 H 0.004520 0.000204 -0.000208 3 H -0.000296 0.003162 -0.000181 4 H -0.004417 0.002111 0.000495 5 C 0.398352 0.205926 -0.022207 6 H -0.038949 -0.039650 0.004031 7 H 0.588103 -0.030103 -0.009941 8 O -0.030103 8.402351 0.258306 9 H -0.009941 0.258306 0.329124 Mulliken atomic charges: 1 1 C -0.478069 2 H 0.176669 3 H 0.150630 4 H 0.160123 5 C 0.000417 6 H 0.158358 7 H 0.138445 8 O -0.744258 9 H 0.437684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009354 5 C 0.297220 8 O -0.306574 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 194.8801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3573 Y= 1.1451 Z= 1.4935 Tot= 1.9156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4362 YY= -20.3766 ZZ= -18.7966 XY= 0.6609 XZ= 3.0334 YZ= -0.4125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1003 YY= -0.8401 ZZ= 0.7399 XY= 0.6609 XZ= 3.0334 YZ= -0.4125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9968 YYY= -0.3287 ZZZ= 1.0588 XYY= 1.1361 XXY= 0.3973 XXZ= 5.2598 XZZ= 3.4756 YZZ= -0.6185 YYZ= 0.1402 XYZ= -0.7765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0857 YYYY= -56.0084 ZZZZ= -32.6810 XXXY= -4.4601 XXXZ= 10.3218 YYYX= -1.4593 YYYZ= -0.1960 ZZZX= 2.8339 ZZZY= -0.3666 XXYY= -35.5536 XXZZ= -29.5943 YYZZ= -13.5013 XXYZ= -1.1156 YYXZ= 0.7062 ZZXY= -0.0095 N-N= 8.148037142085D+01 E-N=-5.246320494320D+02 KE= 1.537334444465D+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,-0.0729349563,-0.0708653811,-0.018384052\H ,-0.7082320317,0.7280161459,0.3702342828\H,-0.2864529354,-0.9895395431 ,0.5372259079\H,-0.3263143035,-0.229060962,-1.069526817\C,1.385900772, 0.3222317045,0.1215002166\H,1.6450140882,0.4483857387,1.1788630429\H,2 .0361578454,-0.4642663197,-0.280741653\O,1.6186729333,1.5718615827,-0. 5424698883\H,2.2461885608,1.4172370236,-1.263700974\\Version=AM64L-G09 RevA.01\State=1-A\HF=-154.074133,-154.0740396,-154.0736783,-154.073176 3,-154.072676,-154.0723389,-154.0722489,-154.0724563,-154.0728678,-154 .0734231,-154.0739026,-154.0742336,-154.0742835,-154.074069,-154.07364 12,-154.0731055,-154.0726133,-154.0723052,-154.0722643\MP2=-154.517122 4,-154.5169569,-154.516515,-154.5159198,-154.5153372,-154.5149334,-154 .5148237,-154.5150322,-154.5154874,-154.5160521,-154.516567,-154.51689 64,-154.5169577,-154.5167354,-154.516285,-154.5157226,-154.5152019,-15 4.5148752,-154.5148474\RMSD=3.554e-09,4.523e-09,8.820e-09,7.856e-09,9. 781e-09,2.799e-09,2.009e-09,2.526e-09,4.069e-09,7.471e-09,1.926e-09,1. 915e-09,9.325e-09,9.232e-09,2.149e-09,3.330e-09,3.219e-09,3.534e-09,4. 519e-09\PG=C01 [X(C2H6O1)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 11 minutes 23.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 2 22:29:22 2015.