Entering Gaussian System, Link 0=g09 Input=ETOH.scan2.neg.com Output=ETOH.scan2.neg.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107849/Gau-9797.inp -scrdir=/scratch/cmayne2/107849/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9802. 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.neg.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=4GB ----------------------------------------------------- # opt=modredundant MP2/6-31g(d) Geom=PrintInputOrient ----------------------------------------------------- 1/18=120,19=15,38=1/1,3; 2/9=2110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=2110/2; 99//99; 2/9=2110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=2110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------------- ETOH Dihedral Scan at MP2/6-31G* -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 -0.029 0.004 -0.005 H2 -0.497 0.933 0.338 H3 -0.347 -0.799 0.666 H4 -0.392 -0.212 -1.012 C5 1.485 0.138 -0.017 H6 1.862 0.344 0.995 H7 1.949 -0.791 -0.356 O8 1.933 1.133 -0.94 H9 1.574 1.984 -0.636 The following ModRedundant input section has been read: D 1 5 8 9 S 18 -10.00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(1,3) 1.0937 estimate D2E/DX2 ! ! R3 R(1,4) 1.092 estimate D2E/DX2 ! ! R4 R(1,5) 1.52 estimate D2E/DX2 ! ! R5 R(5,6) 1.0994 estimate D2E/DX2 ! ! R6 R(5,7) 1.0924 estimate D2E/DX2 ! ! R7 R(5,8) 1.4292 estimate D2E/DX2 ! ! R8 R(8,9) 0.9724 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8404 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3312 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.6891 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.8976 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0503 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.9542 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.5372 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.5225 estimate D2E/DX2 ! ! A9 A(1,5,8) 112.2533 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.4189 estimate D2E/DX2 ! ! A11 A(6,5,8) 110.887 estimate D2E/DX2 ! ! A12 A(7,5,8) 104.9814 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.9571 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 61.0089 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)= 0.02438863 RMS(Int)= 0.02131604 Iteration 2 RMS(Cart)= 0.00064594 RMS(Int)= 0.02130292 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.02130292 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.02130292 Iteration 1 RMS(Cart)= 0.01203913 RMS(Int)= 0.01047034 Iteration 2 RMS(Cart)= 0.00593590 RMS(Int)= 0.01170184 Iteration 3 RMS(Cart)= 0.00292085 RMS(Int)= 0.01305706 Iteration 4 RMS(Cart)= 0.00143618 RMS(Int)= 0.01385086 Iteration 5 RMS(Cart)= 0.00070596 RMS(Int)= 0.01426604 Iteration 6 RMS(Cart)= 0.00034697 RMS(Int)= 0.01447553 Iteration 7 RMS(Cart)= 0.00017052 RMS(Int)= 0.01457973 Iteration 8 RMS(Cart)= 0.00008380 RMS(Int)= 0.01463123 Iteration 9 RMS(Cart)= 0.00004118 RMS(Int)= 0.01465661 Iteration 10 RMS(Cart)= 0.00002024 RMS(Int)= 0.01466910 Iteration 11 RMS(Cart)= 0.00000995 RMS(Int)= 0.01467524 Iteration 12 RMS(Cart)= 0.00000489 RMS(Int)= 0.01467826 Iteration 13 RMS(Cart)= 0.00000240 RMS(Int)= 0.01467975 Iteration 14 RMS(Cart)= 0.00000118 RMS(Int)= 0.01468048 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.01468084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018780 0.018037 -0.003552 2 1 0 -0.460641 0.954747 0.352186 3 1 0 -0.351180 -0.783782 0.663030 4 1 0 -0.397101 -0.179641 -1.008913 5 6 0 1.497917 0.113449 -0.029092 6 1 0 1.814368 0.316091 1.004249 7 1 0 2.009492 -0.794230 -0.357290 8 8 0 1.953326 1.135334 -0.917605 9 1 0 1.490598 1.953996 -0.670013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.094411 1.769488 0.000000 4 H 1.092225 1.772982 1.778339 0.000000 5 C 1.519909 2.165434 2.168690 2.153380 0.000000 6 H 2.113038 2.451272 2.452703 3.031364 1.099545 7 H 2.213322 3.108671 2.571757 2.567883 1.092385 8 O 2.443982 2.733536 3.390009 2.694810 1.428671 9 H 2.543685 2.418827 3.558734 2.868914 1.948960 6 7 8 9 6 H 0.000000 7 H 1.767675 0.000000 8 O 2.093798 2.010056 0.000000 9 H 2.364469 2.814213 0.972434 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 1.204449 -0.240346 -0.030595 2 1 0 1.248755 -0.974295 0.780930 3 1 0 2.081966 0.407949 0.055499 4 1 0 1.253926 -0.776360 -0.980961 5 6 0 -0.080807 0.567593 0.043402 6 1 0 -0.072615 1.076688 1.017956 7 1 0 -0.185721 1.334800 -0.727111 8 8 0 -1.238554 -0.257541 -0.097576 9 1 0 -1.159725 -0.971932 0.557451 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9080374 9.2949065 8.1478309 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 81.6233052484 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) = -154.072936325 A.U. after 11 cycles Convg = 0.2716D-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 = 0.1628989212D-01 E2= -0.5389680094D-01 alpha-beta T2 = 0.1020789935D+00 E2= -0.3353473252D+00 beta-beta T2 = 0.1628989212D-01 E2= -0.5389680094D-01 ANorm= 0.1065203632D+01 E2 = -0.4431409271D+00 EUMP2 = -0.15451607725205D+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=2.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.42D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.93D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.29D-07 Max=4.96D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.29D-08 Max=3.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=5.30D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-09 Max=1.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.02D-10 Max=2.33D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.10D-11 Max=2.77D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149746 -0.007236027 -0.006907002 2 1 0.001465982 0.000096248 0.000236210 3 1 -0.000230413 0.000166039 -0.000087160 4 1 -0.001559194 -0.000152132 -0.000105883 5 6 -0.001436458 0.009514545 0.008870279 6 1 0.006048409 -0.000024499 -0.000396212 7 1 -0.005420602 -0.001387580 -0.000939552 8 8 0.000072781 -0.000604605 -0.000997350 9 1 0.000909749 -0.000371990 0.000326670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514545 RMS 0.003587525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008663895 RMS 0.002655456 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 0.04201 0.05543 0.05722 0.05837 Eigenvalues --- 0.11462 0.12207 0.15082 0.16000 0.16000 Eigenvalues --- 0.16399 0.21896 0.30305 0.33181 0.34098 Eigenvalues --- 0.34304 0.34551 0.35470 0.39062 0.52243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74991679D-03 EMin= 5.02900548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02645546 RMS(Int)= 0.00080832 Iteration 2 RMS(Cart)= 0.00067009 RMS(Int)= 0.00045739 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00045739 Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00001465 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001554 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 -0.00043 0.00000 -0.00215 -0.00215 2.06727 R2 2.06814 -0.00010 0.00000 0.00293 0.00293 2.07106 R3 2.06401 0.00067 0.00000 0.00204 0.00204 2.06605 R4 2.87221 0.00051 0.00000 0.00158 0.00158 2.87379 R5 2.07784 0.00136 0.00000 0.00309 0.00309 2.08093 R6 2.06431 -0.00110 0.00000 -0.00315 -0.00315 2.06116 R7 2.69980 0.00003 0.00000 -0.00007 -0.00007 2.69973 R8 1.83763 -0.00066 0.00000 -0.00293 -0.00293 1.83471 A1 1.88208 0.00057 0.00000 -0.00138 -0.00142 1.88066 A2 1.89027 0.00007 0.00000 -0.00039 -0.00032 1.88995 A3 1.93307 -0.00257 0.00000 -0.01566 -0.01564 1.91743 A4 1.89952 -0.00095 0.00000 -0.00097 -0.00106 1.89846 A5 1.93833 0.00038 0.00000 0.00264 0.00258 1.94091 A6 1.91935 0.00247 0.00000 0.01554 0.01553 1.93488 A7 1.85769 0.00779 0.00000 0.06448 0.06457 1.92226 A8 2.00447 -0.00866 0.00000 -0.06454 -0.06429 1.94018 A9 1.95351 0.00203 0.00000 0.00821 0.00722 1.96074 A10 1.87623 -0.00020 0.00000 -0.00075 0.00038 1.87661 A11 1.94004 -0.00350 0.00000 -0.00606 -0.00734 1.93270 A12 1.83195 0.00207 0.00000 -0.00341 -0.00417 1.82778 A13 1.86725 0.00003 0.00000 0.00053 0.00053 1.86778 D1 1.04893 0.00037 0.00000 0.00428 0.00499 1.05392 D2 3.12280 0.00038 0.00000 0.00971 0.00922 3.13203 D3 -1.07388 -0.00163 0.00000 -0.03534 -0.03548 -1.10936 D4 -1.04189 0.00110 0.00000 0.01462 0.01532 -1.02658 D5 1.03198 0.00111 0.00000 0.02006 0.01956 1.05153 D6 3.11848 -0.00090 0.00000 -0.02499 -0.02514 3.09334 D7 3.13765 0.00041 0.00000 0.00385 0.00449 -3.14104 D8 -1.07166 0.00042 0.00000 0.00929 0.00873 -1.06293 D9 1.01484 -0.00158 0.00000 -0.03577 -0.03597 0.97887 D10 0.92299 0.00611 0.00000 0.00000 0.00000 0.92298 D11 -1.15174 -0.00274 0.00000 -0.08300 -0.08273 -1.23448 D12 3.10818 -0.00197 0.00000 -0.07728 -0.07736 3.03083 Item Value Threshold Converged? Maximum Force 0.006019 0.000450 NO RMS Force 0.002231 0.000300 NO Maximum Displacement 0.088603 0.001800 NO RMS Displacement 0.026384 0.001200 NO Predicted change in Energy=-8.989457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019680 0.012347 -0.008055 2 1 0 -0.465285 0.943655 0.353655 3 1 0 -0.354603 -0.796525 0.651248 4 1 0 -0.394766 -0.178126 -1.017187 5 6 0 1.496460 0.130576 -0.007215 6 1 0 1.861255 0.321610 1.014072 7 1 0 1.963540 -0.791428 -0.355662 8 8 0 1.963210 1.136836 -0.907541 9 1 0 1.487869 1.955054 -0.690314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093952 0.000000 3 H 1.095960 1.768909 0.000000 4 H 1.093306 1.772731 1.779805 0.000000 5 C 1.520743 2.154012 2.172447 2.166120 0.000000 6 H 2.162939 2.497174 2.508365 3.076586 1.101180 7 H 2.167960 3.068034 2.527386 2.524949 1.090720 8 O 2.450592 2.743268 3.397052 2.702073 1.428635 9 H 2.551919 2.434668 3.572909 2.863847 1.948183 6 7 8 9 6 H 0.000000 7 H 1.767904 0.000000 8 O 2.089876 2.005684 0.000000 9 H 2.390081 2.807387 0.970886 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 1.207981 -0.239944 -0.025113 2 1 0 1.253940 -0.942034 0.812555 3 1 0 2.086360 0.412518 0.037117 4 1 0 1.259771 -0.811978 -0.955388 5 6 0 -0.080760 0.564351 0.044997 6 1 0 -0.120310 1.135805 0.985461 7 1 0 -0.144067 1.279095 -0.776466 8 8 0 -1.241489 -0.256271 -0.097435 9 1 0 -1.167110 -0.969671 0.556895 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0726741 9.2466071 8.1215669 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 81.5708702144 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) = -154.073912990 A.U. after 10 cycles Convg = 0.7749D-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 = 0.1627932838D-01 E2= -0.5387295938D-01 alpha-beta T2 = 0.1020365845D+00 E2= -0.3352505737D+00 beta-beta T2 = 0.1627932838D-01 E2= -0.5387295938D-01 ANorm= 0.1065173808D+01 E2 = -0.4429964924D+00 EUMP2 = -0.15451690948250D+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=2.99D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.31D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.02D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=2.65D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.12D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.42D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.12D-08 Max=3.59D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.01D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-09 Max=1.76D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.99D-10 Max=2.61D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.93D-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 0.000365960 -0.001046990 0.000499719 2 1 -0.001357020 0.000502031 0.000300478 3 1 0.000519206 0.000912161 -0.000668588 4 1 0.001271387 -0.000058464 0.000345238 5 6 0.000232646 0.001003156 0.000386918 6 1 -0.000506550 -0.000275980 -0.000868887 7 1 -0.000138102 -0.001364837 0.000125653 8 8 -0.000693193 -0.000869669 -0.000981277 9 1 0.000305666 0.001198592 0.000860746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364837 RMS 0.000760543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001855181 RMS 0.000756161 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=-8.99D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8194D-01 Trust test= 9.26D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.04252 0.05610 0.05742 0.05884 Eigenvalues --- 0.10816 0.11759 0.15148 0.15999 0.16004 Eigenvalues --- 0.18069 0.22070 0.30361 0.33809 0.34142 Eigenvalues --- 0.34306 0.34689 0.35477 0.39073 0.52349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.67122427D-05 EMin= 5.03617564D-03 Quartic linear search produced a step of -0.04456. Iteration 1 RMS(Cart)= 0.00762517 RMS(Int)= 0.00005089 Iteration 2 RMS(Cart)= 0.00004503 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002654 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 0.00108 0.00010 0.00296 0.00306 2.07033 R2 2.07106 -0.00123 -0.00013 -0.00358 -0.00371 2.06735 R3 2.06605 -0.00074 -0.00009 -0.00196 -0.00205 2.06400 R4 2.87379 -0.00082 -0.00007 -0.00239 -0.00246 2.87133 R5 2.08093 -0.00102 -0.00014 -0.00257 -0.00270 2.07822 R6 2.06116 0.00105 0.00014 0.00266 0.00280 2.06396 R7 2.69973 0.00018 0.00000 0.00070 0.00070 2.70043 R8 1.83471 0.00105 0.00013 0.00195 0.00208 1.83678 A1 1.88066 -0.00053 0.00006 -0.00047 -0.00042 1.88024 A2 1.88995 0.00009 0.00001 0.00182 0.00187 1.89181 A3 1.91743 0.00186 0.00070 0.01128 0.01199 1.92942 A4 1.89846 0.00065 0.00005 0.00027 0.00027 1.89873 A5 1.94091 -0.00023 -0.00012 -0.00181 -0.00196 1.93895 A6 1.93488 -0.00181 -0.00069 -0.01079 -0.01149 1.92339 A7 1.92226 0.00028 -0.00288 0.00374 0.00085 1.92311 A8 1.94018 -0.00107 0.00286 -0.01057 -0.00772 1.93246 A9 1.96074 -0.00009 -0.00032 0.00072 0.00045 1.96118 A10 1.87661 0.00009 -0.00002 -0.00083 -0.00091 1.87570 A11 1.93270 0.00001 0.00033 -0.00073 -0.00035 1.93235 A12 1.82778 0.00079 0.00019 0.00753 0.00776 1.83554 A13 1.86778 0.00018 -0.00002 0.00088 0.00086 1.86864 D1 1.05392 0.00030 -0.00022 0.01067 0.01042 1.06434 D2 3.13203 -0.00008 -0.00041 0.00534 0.00497 3.13700 D3 -1.10936 0.00014 0.00158 0.00832 0.00992 -1.09943 D4 -1.02658 -0.00010 -0.00068 0.00510 0.00439 -1.02219 D5 1.05153 -0.00048 -0.00087 -0.00023 -0.00106 1.05047 D6 3.09334 -0.00026 0.00112 0.00276 0.00389 3.09723 D7 -3.14104 0.00046 -0.00020 0.01337 0.01311 -3.12793 D8 -1.06293 0.00008 -0.00039 0.00804 0.00766 -1.05527 D9 0.97887 0.00031 0.00160 0.01103 0.01261 0.99148 D10 0.92298 0.00101 0.00000 0.00000 0.00000 0.92299 D11 -1.23448 0.00071 0.00369 -0.00485 -0.00117 -1.23565 D12 3.03083 0.00016 0.00345 -0.00765 -0.00419 3.02663 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.020931 0.001800 NO RMS Displacement 0.007633 0.001200 NO Predicted change in Energy=-4.510741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018796 0.014731 -0.005747 2 1 0 -0.475216 0.945191 0.349504 3 1 0 -0.350503 -0.792244 0.654245 4 1 0 -0.383690 -0.184417 -1.015764 5 6 0 1.496187 0.131017 -0.008580 6 1 0 1.864379 0.317651 1.010759 7 1 0 1.954346 -0.796857 -0.357931 8 8 0 1.962488 1.139673 -0.907041 9 1 0 1.488805 1.959256 -0.686447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095572 0.000000 3 H 1.093996 1.768360 0.000000 4 H 1.092219 1.774359 1.777494 0.000000 5 C 1.519442 2.162760 2.168412 2.155889 0.000000 6 H 2.161341 2.510930 2.502932 3.068010 1.099749 7 H 2.162406 3.072128 2.517310 2.504844 1.092203 8 O 2.450165 2.749387 3.394089 2.696217 1.429005 9 H 2.552918 2.441086 3.570890 2.865313 1.949876 6 7 8 9 6 H 0.000000 7 H 1.767353 0.000000 8 O 2.088851 2.012893 0.000000 9 H 2.390906 2.814394 0.971984 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 1.206963 -0.241005 -0.024740 2 1 0 1.258821 -0.957960 0.802040 3 1 0 2.083168 0.410454 0.043757 4 1 0 1.253208 -0.795125 -0.964822 5 6 0 -0.079811 0.563819 0.047200 6 1 0 -0.119639 1.132535 0.987638 7 1 0 -0.132293 1.282839 -0.773266 8 8 0 -1.242065 -0.254783 -0.098090 9 1 0 -1.169656 -0.971362 0.554615 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0798322 9.2503939 8.1254095 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 81.5798603503 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) = -154.073935350 A.U. after 10 cycles Convg = 0.2392D-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 = 0.1628035017D-01 E2= -0.5387896774D-01 alpha-beta T2 = 0.1020286151D+00 E2= -0.3352621757D+00 beta-beta T2 = 0.1628035017D-01 E2= -0.5387896774D-01 ANorm= 0.1065171026D+01 E2 = -0.4430201112D+00 EUMP2 = -0.15451695546138D+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=2.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.22D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.06D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.20D-07 Max=4.75D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.44D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.15D-08 Max=3.61D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.04D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-09 Max=1.78D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.99D-10 Max=2.60D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.85D-11 Max=2.56D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023857 -0.000095491 -0.000297511 2 1 -0.000131955 -0.000199186 -0.000093099 3 1 -0.000002850 -0.000087172 0.000080658 4 1 0.000027379 0.000035786 -0.000132440 5 6 0.000216231 0.001104515 0.000778452 6 1 -0.000000116 -0.000029548 -0.000058263 7 1 0.000085698 0.000060468 -0.000116639 8 8 -0.000909073 -0.000866855 -0.000952717 9 1 0.000738543 0.000077482 0.000791558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104515 RMS 0.000461990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000964013 RMS 0.000275918 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= -4.60D-05 DEPred=-4.51D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 3.37D-02 DXNew= 8.1053D-01 1.0107D-01 Trust test= 1.02D+00 RLast= 3.37D-02 DXMaxT set to 4.82D-01 Eigenvalues --- 0.00508 0.04060 0.05637 0.05758 0.05853 Eigenvalues --- 0.11240 0.11754 0.15092 0.15775 0.16006 Eigenvalues --- 0.17035 0.22125 0.30438 0.33855 0.34297 Eigenvalues --- 0.34503 0.35125 0.36246 0.39389 0.52494 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=-1.53780059D-06. DIIS coeffs: 1.01781 -0.01781 Iteration 1 RMS(Cart)= 0.00144804 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07033 -0.00014 0.00005 -0.00038 -0.00033 2.07000 R2 2.06735 0.00011 -0.00007 0.00028 0.00022 2.06757 R3 2.06400 0.00011 -0.00004 0.00031 0.00027 2.06426 R4 2.87133 0.00016 -0.00004 0.00046 0.00041 2.87174 R5 2.07822 -0.00006 -0.00005 -0.00020 -0.00025 2.07797 R6 2.06396 0.00002 0.00005 0.00010 0.00015 2.06412 R7 2.70043 -0.00051 0.00001 -0.00136 -0.00135 2.69908 R8 1.83678 -0.00011 0.00004 -0.00023 -0.00020 1.83659 A1 1.88024 -0.00009 -0.00001 -0.00021 -0.00022 1.88002 A2 1.89181 -0.00010 0.00003 -0.00059 -0.00056 1.89125 A3 1.92942 0.00034 0.00021 0.00262 0.00283 1.93226 A4 1.89873 0.00008 0.00000 0.00000 0.00001 1.89874 A5 1.93895 -0.00008 -0.00003 -0.00052 -0.00055 1.93840 A6 1.92339 -0.00016 -0.00020 -0.00131 -0.00152 1.92187 A7 1.92311 0.00039 0.00002 0.00069 0.00070 1.92382 A8 1.93246 -0.00034 -0.00014 -0.00013 -0.00027 1.93219 A9 1.96118 0.00008 0.00001 0.00031 0.00032 1.96150 A10 1.87570 0.00000 -0.00002 0.00008 0.00006 1.87577 A11 1.93235 -0.00001 -0.00001 0.00061 0.00060 1.93295 A12 1.83554 -0.00015 0.00014 -0.00167 -0.00153 1.83401 A13 1.86864 -0.00032 0.00002 -0.00195 -0.00194 1.86670 D1 1.06434 0.00011 0.00019 -0.00038 -0.00020 1.06414 D2 3.13700 0.00015 0.00009 0.00007 0.00016 3.13716 D3 -1.09943 -0.00022 0.00018 -0.00191 -0.00173 -1.10117 D4 -1.02219 0.00006 0.00008 -0.00150 -0.00142 -1.02361 D5 1.05047 0.00009 -0.00002 -0.00104 -0.00106 1.04941 D6 3.09723 -0.00027 0.00007 -0.00303 -0.00296 3.09427 D7 -3.12793 0.00011 0.00023 -0.00029 -0.00006 -3.12798 D8 -1.05527 0.00014 0.00014 0.00016 0.00030 -1.05497 D9 0.99148 -0.00022 0.00022 -0.00182 -0.00159 0.98989 D10 0.92299 0.00096 0.00000 0.00000 0.00000 0.92299 D11 -1.23565 0.00041 -0.00002 -0.00158 -0.00160 -1.23725 D12 3.02663 0.00050 -0.00007 -0.00105 -0.00112 3.02551 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005002 0.001800 NO RMS Displacement 0.001448 0.001200 NO Predicted change in Energy=-1.820720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018915 0.015637 -0.005197 2 1 0 -0.477863 0.944625 0.350109 3 1 0 -0.350062 -0.792585 0.653739 4 1 0 -0.382477 -0.183138 -1.015922 5 6 0 1.496305 0.131674 -0.008209 6 1 0 1.865351 0.317979 1.010737 7 1 0 1.954012 -0.796256 -0.358259 8 8 0 1.962958 1.138499 -0.907404 9 1 0 1.488692 1.957564 -0.686594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095397 0.000000 3 H 1.094110 1.768169 0.000000 4 H 1.092362 1.773976 1.777707 0.000000 5 C 1.519660 2.164860 2.168294 2.155090 0.000000 6 H 2.161942 2.513915 2.503769 3.067768 1.099616 7 H 2.162467 3.073510 2.516527 2.503520 1.092284 8 O 2.450024 2.752550 3.393569 2.694358 1.428291 9 H 2.551130 2.442977 3.569429 2.862225 1.947855 6 7 8 9 6 H 0.000000 7 H 1.767351 0.000000 8 O 2.088551 2.011198 0.000000 9 H 2.389779 2.812090 0.971880 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 1.207067 -0.240561 -0.024577 2 1 0 1.262928 -0.957313 0.801886 3 1 0 2.082560 0.412331 0.041161 4 1 0 1.251540 -0.795162 -0.964627 5 6 0 -0.080451 0.563475 0.047460 6 1 0 -0.120691 1.133405 0.986990 7 1 0 -0.134009 1.281271 -0.774115 8 8 0 -1.241814 -0.255122 -0.097962 9 1 0 -1.167514 -0.971038 0.555104 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0965282 9.2515600 8.1271479 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 81.5910149329 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) = -154.073948514 A.U. after 8 cycles Convg = 0.9510D-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 = 0.1627888112D-01 E2= -0.5387900780D-01 alpha-beta T2 = 0.1020168466D+00 E2= -0.3352502860D+00 beta-beta T2 = 0.1627888112D-01 E2= -0.5387900780D-01 ANorm= 0.1065164123D+01 E2 = -0.4430083016D+00 EUMP2 = -0.15451695681525D+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=2.99D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.19D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.05D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.18D-07 Max=4.75D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.43D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.14D-08 Max=3.66D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.13D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-09 Max=1.80D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.99D-10 Max=2.60D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.84D-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 0.000022860 -0.000469721 -0.000497466 2 1 0.000045751 -0.000023042 -0.000012596 3 1 -0.000009142 -0.000033804 0.000024158 4 1 -0.000017245 0.000011221 -0.000032567 5 6 0.000156862 0.000607751 0.000779104 6 1 0.000003122 0.000020993 0.000039243 7 1 -0.000045791 -0.000038111 0.000068029 8 8 -0.000965116 -0.000407080 -0.001006645 9 1 0.000808699 0.000331792 0.000638740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006645 RMS 0.000420247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000959197 RMS 0.000238642 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= -1.35D-06 DEPred=-1.82D-06 R= 7.44D-01 SS= 1.41D+00 RLast= 6.47D-03 DXNew= 8.1053D-01 1.9410D-02 Trust test= 7.44D-01 RLast= 6.47D-03 DXMaxT set to 4.82D-01 Eigenvalues --- 0.00503 0.04235 0.05618 0.05727 0.05925 Eigenvalues --- 0.10999 0.11862 0.15116 0.15792 0.16442 Eigenvalues --- 0.18774 0.22185 0.30436 0.33923 0.34276 Eigenvalues --- 0.34387 0.35265 0.35917 0.41902 0.52533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.97630365D-07. DIIS coeffs: 0.79356 0.21238 -0.00594 Iteration 1 RMS(Cart)= 0.00043350 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 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 2.07000 -0.00004 0.00009 -0.00022 -0.00013 2.06987 R2 2.06757 0.00004 -0.00007 0.00020 0.00013 2.06770 R3 2.06426 0.00003 -0.00007 0.00017 0.00010 2.06437 R4 2.87174 0.00000 -0.00010 0.00012 0.00002 2.87176 R5 2.07797 0.00004 0.00004 0.00007 0.00011 2.07808 R6 2.06412 -0.00001 -0.00001 -0.00002 -0.00003 2.06408 R7 2.69908 0.00013 0.00028 -0.00010 0.00019 2.69926 R8 1.83659 0.00003 0.00005 -0.00003 0.00002 1.83661 A1 1.88002 0.00002 0.00004 0.00003 0.00007 1.88009 A2 1.89125 0.00001 0.00013 -0.00018 -0.00006 1.89120 A3 1.93226 -0.00005 -0.00051 0.00025 -0.00026 1.93199 A4 1.89874 0.00000 0.00000 0.00009 0.00009 1.89883 A5 1.93840 0.00000 0.00010 -0.00006 0.00005 1.93844 A6 1.92187 0.00002 0.00025 -0.00013 0.00012 1.92199 A7 1.92382 0.00038 -0.00014 -0.00008 -0.00022 1.92360 A8 1.93219 -0.00046 0.00001 -0.00015 -0.00014 1.93205 A9 1.96150 0.00001 -0.00006 0.00008 0.00002 1.96152 A10 1.87577 0.00000 -0.00002 -0.00006 -0.00008 1.87569 A11 1.93295 -0.00004 -0.00013 -0.00001 -0.00014 1.93281 A12 1.83401 0.00008 0.00036 0.00022 0.00059 1.83459 A13 1.86670 0.00017 0.00040 0.00035 0.00076 1.86746 D1 1.06414 0.00010 0.00010 -0.00076 -0.00066 1.06348 D2 3.13716 0.00005 0.00000 -0.00098 -0.00099 3.13617 D3 -1.10117 -0.00015 0.00042 -0.00075 -0.00033 -1.10150 D4 -1.02361 0.00010 0.00032 -0.00092 -0.00060 -1.02421 D5 1.04941 0.00005 0.00021 -0.00114 -0.00093 1.04848 D6 3.09427 -0.00015 0.00063 -0.00091 -0.00027 3.09399 D7 -3.12798 0.00008 0.00009 -0.00092 -0.00083 -3.12881 D8 -1.05497 0.00004 -0.00002 -0.00114 -0.00115 -1.05612 D9 0.98989 -0.00016 0.00040 -0.00090 -0.00050 0.98939 D10 0.92299 0.00096 0.00000 0.00000 0.00000 0.92299 D11 -1.23725 0.00048 0.00032 0.00005 0.00037 -1.23687 D12 3.02551 0.00045 0.00021 0.00001 0.00021 3.02572 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.644406D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5197 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0996 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4283 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3609 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7101 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7897 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.062 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1153 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2266 -DE/DX = 0.0004 ! ! A8 A(1,5,7) 110.7064 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 112.3857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4735 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.7499 -DE/DX = 0.0 ! ! A12 A(7,5,8) 105.0809 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 106.9541 -DE/DX = 0.0002 ! ! D1 D(2,1,5,6) 60.971 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 179.7459 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -63.0921 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -58.6483 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 60.1266 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 177.2886 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) -179.2203 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -60.4454 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 56.7166 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 52.8832 -DE/DX = 0.001 ! ! D11 D(6,5,8,9) -70.889 -DE/DX = 0.0005 ! ! D12 D(7,5,8,9) 173.3489 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02406896 RMS(Int)= 0.02131723 Iteration 2 RMS(Cart)= 0.00063212 RMS(Int)= 0.02130414 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.02130414 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.02130414 Iteration 1 RMS(Cart)= 0.01186339 RMS(Int)= 0.01047295 Iteration 2 RMS(Cart)= 0.00584600 RMS(Int)= 0.01170470 Iteration 3 RMS(Cart)= 0.00287627 RMS(Int)= 0.01306069 Iteration 4 RMS(Cart)= 0.00141441 RMS(Int)= 0.01385521 Iteration 5 RMS(Cart)= 0.00069540 RMS(Int)= 0.01427090 Iteration 6 RMS(Cart)= 0.00034187 RMS(Int)= 0.01448071 Iteration 7 RMS(Cart)= 0.00016806 RMS(Int)= 0.01458511 Iteration 8 RMS(Cart)= 0.00008262 RMS(Int)= 0.01463672 Iteration 9 RMS(Cart)= 0.00004061 RMS(Int)= 0.01466217 Iteration 10 RMS(Cart)= 0.00001996 RMS(Int)= 0.01467469 Iteration 11 RMS(Cart)= 0.00000981 RMS(Int)= 0.01468085 Iteration 12 RMS(Cart)= 0.00000482 RMS(Int)= 0.01468388 Iteration 13 RMS(Cart)= 0.00000237 RMS(Int)= 0.01468537 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.01468610 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.01468646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009873 0.028562 -0.003013 2 1 0 -0.443179 0.963492 0.368430 3 1 0 -0.353707 -0.780069 0.649013 4 1 0 -0.387773 -0.148580 -1.012586 5 6 0 1.507608 0.109166 -0.019414 6 1 0 1.815688 0.290730 1.020655 7 1 0 2.014540 -0.796578 -0.359918 8 8 0 1.980137 1.145514 -0.881496 9 1 0 1.414560 1.921763 -0.728671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095362 0.000000 3 H 1.094186 1.768259 0.000000 4 H 1.092441 1.773973 1.777878 0.000000 5 C 1.519709 2.164686 2.168416 2.155294 0.000000 6 H 2.109337 2.445504 2.447653 3.030232 1.099828 7 H 2.215059 3.109457 2.574259 2.572350 1.092381 8 O 2.445292 2.732747 3.390745 2.701640 1.428456 9 H 2.477862 2.360742 3.510652 2.759589 1.948643 6 7 8 9 6 H 0.000000 7 H 1.768549 0.000000 8 O 2.091860 2.011206 0.000000 9 H 2.425142 2.808083 0.972520 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 1.201725 -0.238338 -0.030761 2 1 0 1.248408 -0.962471 0.789770 3 1 0 2.079589 0.410164 0.046971 4 1 0 1.250554 -0.785036 -0.975305 5 6 0 -0.082869 0.570627 0.039316 6 1 0 -0.066275 1.087817 1.009811 7 1 0 -0.192840 1.330854 -0.737381 8 8 0 -1.242993 -0.254011 -0.081385 9 1 0 -1.088626 -1.042971 0.465888 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8755740 9.3331281 8.1403381 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 81.6613589001 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) = -154.072430906 A.U. after 11 cycles Convg = 0.3111D-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 = 0.1629244228D-01 E2= -0.5390641296D-01 alpha-beta T2 = 0.1020711646D+00 E2= -0.3353498219D+00 beta-beta T2 = 0.1629244228D-01 E2= -0.5390641296D-01 ANorm= 0.1065202351D+01 E2 = -0.4431626478D+00 EUMP2 = -0.15451559355397D+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=3.09D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.65D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=8.73D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-06 Max=2.30D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.40D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.88D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-08 Max=5.84D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=9.43D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-09 Max=2.11D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.71D-10 Max=2.72D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.72D-11 Max=2.92D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049144 -0.007409388 -0.007439741 2 1 0.001541185 0.000044578 0.000219997 3 1 -0.000209366 0.000121428 -0.000144757 4 1 -0.001584659 -0.000185768 -0.000141830 5 6 -0.001233791 0.009725881 0.009883449 6 1 0.006086844 -0.000048437 -0.000461040 7 1 -0.005474841 -0.001574822 -0.000820888 8 8 -0.000921550 -0.000617490 -0.002050566 9 1 0.001747034 -0.000055982 0.000955377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009883449 RMS 0.003795297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009165084 RMS 0.002806409 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 --- 0.00503 0.04311 0.05529 0.05714 0.05945 Eigenvalues --- 0.10920 0.11741 0.15125 0.15795 0.16456 Eigenvalues --- 0.18785 0.22036 0.30432 0.33924 0.34276 Eigenvalues --- 0.34388 0.35264 0.35917 0.41900 0.52533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73283977D-03 EMin= 5.02832088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02881246 RMS(Int)= 0.00090892 Iteration 2 RMS(Cart)= 0.00078628 RMS(Int)= 0.00046335 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00046335 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000893 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 -0.00050 0.00000 0.00002 0.00002 2.06996 R2 2.06771 -0.00011 0.00000 -0.00038 -0.00038 2.06733 R3 2.06441 0.00071 0.00000 0.00070 0.00070 2.06511 R4 2.87183 0.00052 0.00000 -0.00016 -0.00016 2.87167 R5 2.07837 0.00126 0.00000 0.00005 0.00005 2.07842 R6 2.06430 -0.00098 0.00000 0.00008 0.00008 2.06438 R7 2.69939 0.00045 0.00000 0.00010 0.00010 2.69949 R8 1.83780 -0.00091 0.00000 -0.00150 -0.00150 1.83630 A1 1.88011 0.00064 0.00000 -0.00142 -0.00142 1.87869 A2 1.89119 0.00010 0.00000 0.00097 0.00097 1.89216 A3 1.93199 -0.00263 0.00000 -0.00103 -0.00103 1.93096 A4 1.89881 -0.00098 0.00000 -0.00108 -0.00108 1.89773 A5 1.93843 0.00035 0.00000 -0.00019 -0.00020 1.93823 A6 1.92201 0.00249 0.00000 0.00268 0.00268 1.92470 A7 1.85277 0.00823 0.00000 0.06474 0.06491 1.91768 A8 2.00729 -0.00917 0.00000 -0.07130 -0.07094 1.93636 A9 1.95552 0.00201 0.00000 0.00832 0.00739 1.96291 A10 1.87723 -0.00028 0.00000 -0.00136 -0.00013 1.87709 A11 1.93723 -0.00359 0.00000 -0.00833 -0.00955 1.92767 A12 1.83374 0.00234 0.00000 0.00605 0.00532 1.83906 A13 1.86698 0.00044 0.00000 0.00242 0.00242 1.86940 D1 1.04740 0.00043 0.00000 0.01004 0.01074 1.05814 D2 3.12079 0.00039 0.00000 0.01127 0.01072 3.13151 D3 -1.06993 -0.00169 0.00000 -0.02670 -0.02685 -1.09679 D4 -1.04030 0.00113 0.00000 0.01263 0.01333 -1.02697 D5 1.03309 0.00109 0.00000 0.01386 0.01331 1.04640 D6 3.12555 -0.00099 0.00000 -0.02412 -0.02426 3.10128 D7 3.13830 0.00048 0.00000 0.01233 0.01303 -3.13186 D8 -1.07149 0.00044 0.00000 0.01355 0.01300 -1.05849 D9 1.02097 -0.00164 0.00000 -0.02442 -0.02457 0.99640 D10 0.74845 0.00698 0.00000 0.00000 -0.00001 0.74845 D11 -1.31950 -0.00233 0.00000 -0.08165 -0.08139 -1.40090 D12 2.93961 -0.00156 0.00000 -0.07938 -0.07953 2.86009 Item Value Threshold Converged? Maximum Force 0.006154 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.103157 0.001800 NO RMS Displacement 0.028748 0.001200 NO Predicted change in Energy=-8.884489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010401 0.025909 -0.004455 2 1 0 -0.460106 0.952744 0.367821 3 1 0 -0.352459 -0.790229 0.638750 4 1 0 -0.374548 -0.151018 -1.019507 5 6 0 1.505881 0.126463 0.001043 6 1 0 1.865758 0.294499 1.026681 7 1 0 1.959952 -0.799261 -0.359852 8 8 0 1.988276 1.149882 -0.871052 9 1 0 1.415647 1.925009 -0.746427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095375 0.000000 3 H 1.093982 1.767186 0.000000 4 H 1.092811 1.774905 1.777327 0.000000 5 C 1.519622 2.163879 2.168046 2.157436 0.000000 6 H 2.157627 2.505400 2.499522 3.066649 1.099855 7 H 2.165526 3.075014 2.518835 2.511026 1.092424 8 O 2.451329 2.751044 3.394492 2.701354 1.428510 9 H 2.488115 2.388577 3.523837 2.754860 1.949774 6 7 8 9 6 H 0.000000 7 H 1.768518 0.000000 8 O 2.085206 2.015264 0.000000 9 H 2.450526 2.804880 0.971728 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 1.204377 -0.238962 -0.024622 2 1 0 1.261724 -0.945403 0.810543 3 1 0 2.080474 0.413719 0.032480 4 1 0 1.248321 -0.804462 -0.958706 5 6 0 -0.082120 0.567014 0.043046 6 1 0 -0.114886 1.140989 0.980682 7 1 0 -0.139781 1.280544 -0.782145 8 8 0 -1.246248 -0.251401 -0.082028 9 1 0 -1.099412 -1.042496 0.462823 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0359381 9.2886311 8.1177714 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 81.6165599738 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) = -154.073496135 A.U. after 10 cycles Convg = 0.4143D-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 = 0.1627798204D-01 E2= -0.5387968830D-01 alpha-beta T2 = 0.1019986225D+00 E2= -0.3352279221D+00 beta-beta T2 = 0.1627798204D-01 E2= -0.5387968830D-01 ANorm= 0.1065154724D+01 E2 = -0.4429872987D+00 EUMP2 = -0.15451648343417D+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=2.86D-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=3.33D-04 Max=3.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.33D-07 Max=4.29D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.60D-08 Max=5.91D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=2.15D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.73D-10 Max=2.71D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.49D-11 Max=2.81D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137692 -0.001126501 -0.001150750 2 1 0.000073285 0.000073818 0.000016218 3 1 -0.000014977 -0.000012344 -0.000047874 4 1 0.000027459 -0.000030998 0.000073807 5 6 0.000078139 0.001741653 0.002015501 6 1 0.000069532 -0.000192679 -0.000088973 7 1 -0.000204109 -0.000114462 0.000061674 8 8 -0.001413050 -0.000882021 -0.002277279 9 1 0.001246028 0.000543534 0.001397676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277279 RMS 0.000894540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001897891 RMS 0.000473301 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= -8.90D-04 DEPred=-8.88D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.1053D-01 4.7649D-01 Trust test= 1.00D+00 RLast= 1.59D-01 DXMaxT set to 4.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.04258 0.05604 0.05729 0.05928 Eigenvalues --- 0.10951 0.11868 0.15089 0.15756 0.16415 Eigenvalues --- 0.18749 0.22209 0.30443 0.33932 0.34278 Eigenvalues --- 0.34386 0.35300 0.35922 0.41882 0.52523 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25960674D-06 EMin= 5.02884964D-03 Quartic linear search produced a step of 0.03027. Iteration 1 RMS(Cart)= 0.00113496 RMS(Int)= 0.00001442 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06996 0.00004 0.00000 0.00012 0.00012 2.07008 R2 2.06733 -0.00001 -0.00001 0.00004 0.00003 2.06735 R3 2.06511 -0.00007 0.00002 -0.00025 -0.00023 2.06488 R4 2.87167 -0.00015 0.00000 -0.00051 -0.00051 2.87116 R5 2.07842 -0.00009 0.00000 -0.00039 -0.00039 2.07804 R6 2.06438 -0.00001 0.00000 0.00004 0.00004 2.06443 R7 2.69949 0.00024 0.00000 0.00049 0.00049 2.69998 R8 1.83630 -0.00012 -0.00005 -0.00023 -0.00028 1.83602 A1 1.87869 0.00006 -0.00004 0.00046 0.00042 1.87911 A2 1.89216 0.00006 0.00003 0.00027 0.00030 1.89247 A3 1.93096 -0.00014 -0.00003 -0.00028 -0.00031 1.93065 A4 1.89773 -0.00004 -0.00003 -0.00025 -0.00028 1.89745 A5 1.93823 0.00006 -0.00001 0.00032 0.00031 1.93854 A6 1.92470 0.00001 0.00008 -0.00050 -0.00042 1.92428 A7 1.91768 0.00085 0.00196 -0.00054 0.00143 1.91911 A8 1.93636 -0.00104 -0.00215 -0.00076 -0.00289 1.93346 A9 1.96291 0.00002 0.00022 -0.00005 0.00014 1.96306 A10 1.87709 -0.00003 0.00000 -0.00084 -0.00080 1.87629 A11 1.92767 -0.00001 -0.00029 0.00162 0.00129 1.92896 A12 1.83906 0.00016 0.00016 0.00058 0.00072 1.83978 A13 1.86940 -0.00001 0.00007 -0.00032 -0.00025 1.86915 D1 1.05814 0.00027 0.00033 0.00206 0.00241 1.06055 D2 3.13151 0.00012 0.00032 0.00021 0.00051 3.13203 D3 -1.09679 -0.00036 -0.00081 0.00040 -0.00042 -1.09720 D4 -1.02697 0.00026 0.00040 0.00145 0.00188 -1.02509 D5 1.04640 0.00011 0.00040 -0.00040 -0.00001 1.04638 D6 3.10128 -0.00038 -0.00073 -0.00020 -0.00094 3.10034 D7 -3.13186 0.00026 0.00039 0.00189 0.00231 -3.12955 D8 -1.05849 0.00011 0.00039 0.00004 0.00041 -1.05807 D9 0.99640 -0.00037 -0.00074 0.00023 -0.00052 0.99588 D10 0.74845 0.00190 0.00000 0.00000 0.00000 0.74845 D11 -1.40090 0.00078 -0.00246 -0.00046 -0.00291 -1.40381 D12 2.86009 0.00074 -0.00241 -0.00058 -0.00299 2.85709 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004275 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-1.418804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010108 0.025930 -0.004337 2 1 0 -0.460183 0.952818 0.367541 3 1 0 -0.352246 -0.790468 0.638519 4 1 0 -0.373314 -0.151404 -1.019522 5 6 0 1.505844 0.127320 0.001681 6 1 0 1.866830 0.293424 1.027025 7 1 0 1.957689 -0.799346 -0.359658 8 8 0 1.988286 1.150505 -0.871087 9 1 0 1.415202 1.925222 -0.747162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095437 0.000000 3 H 1.093996 1.767519 0.000000 4 H 1.092688 1.775047 1.777061 0.000000 5 C 1.519350 2.163461 2.168039 2.156798 0.000000 6 H 2.158276 2.506932 2.500011 3.066671 1.099650 7 H 2.163229 3.073273 2.516394 2.507753 1.092447 8 O 2.451428 2.751051 3.394757 2.700769 1.428770 9 H 2.488093 2.388556 3.524053 2.754150 1.949727 6 7 8 9 6 H 0.000000 7 H 1.767849 0.000000 8 O 2.086185 2.016040 0.000000 9 H 2.452442 2.804946 0.971580 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204200 -0.239275 -0.024415 2 1 0 1.261178 -0.945488 0.811048 3 1 0 2.080702 0.412955 0.031860 4 1 0 1.247380 -0.804821 -0.958363 5 6 0 -0.081832 0.566929 0.043272 6 1 0 -0.114553 1.143492 0.979079 7 1 0 -0.136863 1.278949 -0.783432 8 8 0 -1.246523 -0.251108 -0.082006 9 1 0 -1.099864 -1.042143 0.462715 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0397423 9.2884112 8.1175443 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 81.6171401922 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) = -154.073493989 A.U. after 8 cycles Convg = 0.7309D-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 = 0.1627846726D-01 E2= -0.5388085671D-01 alpha-beta T2 = 0.1019973649D+00 E2= -0.3352290144D+00 beta-beta T2 = 0.1627846726D-01 E2= -0.5388085671D-01 ANorm= 0.1065154589D+01 E2 = -0.4429907278D+00 EUMP2 = -0.15451648471637D+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=2.84D-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=3.33D-04 Max=3.05D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.76D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=2.71D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.33D-07 Max=4.27D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.61D-08 Max=5.92D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=9.68D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=2.15D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.73D-10 Max=2.70D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.48D-11 Max=2.81D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016183 -0.000854151 -0.000973537 2 1 -0.000013461 0.000007228 0.000003935 3 1 0.000012830 0.000024166 -0.000019169 4 1 -0.000011458 -0.000005783 0.000001383 5 6 0.000151875 0.001303260 0.001618186 6 1 0.000040064 0.000030611 -0.000009887 7 1 0.000029676 -0.000014817 0.000000987 8 8 -0.001388211 -0.001165498 -0.002038269 9 1 0.001162501 0.000674985 0.001416372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038269 RMS 0.000799911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001738754 RMS 0.000425159 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= -1.28D-06 DEPred=-1.42D-06 R= 9.04D-01 SS= 1.41D+00 RLast= 6.98D-03 DXNew= 8.1053D-01 2.0936D-02 Trust test= 9.04D-01 RLast= 6.98D-03 DXMaxT set to 4.82D-01 Eigenvalues --- 0.00501 0.04441 0.05615 0.05733 0.06075 Eigenvalues --- 0.10514 0.12153 0.15359 0.15651 0.16303 Eigenvalues --- 0.18728 0.22203 0.30811 0.33947 0.34317 Eigenvalues --- 0.34485 0.35299 0.35814 0.42692 0.52857 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=-2.21740991D-07. DIIS coeffs: 0.91566 0.08434 Iteration 1 RMS(Cart)= 0.00021795 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07008 0.00001 -0.00001 0.00005 0.00004 2.07012 R2 2.06735 -0.00003 0.00000 -0.00010 -0.00010 2.06725 R3 2.06488 0.00000 0.00002 -0.00002 0.00000 2.06488 R4 2.87116 0.00006 0.00004 0.00011 0.00016 2.87131 R5 2.07804 0.00001 0.00003 -0.00001 0.00002 2.07806 R6 2.06443 0.00002 0.00000 0.00007 0.00007 2.06449 R7 2.69998 -0.00005 -0.00004 -0.00004 -0.00008 2.69991 R8 1.83602 0.00003 0.00002 0.00004 0.00006 1.83608 A1 1.87911 0.00000 -0.00004 0.00001 -0.00002 1.87908 A2 1.89247 -0.00001 -0.00003 0.00003 0.00000 1.89247 A3 1.93065 0.00001 0.00003 0.00001 0.00004 1.93069 A4 1.89745 -0.00001 0.00002 -0.00007 -0.00005 1.89740 A5 1.93854 -0.00001 -0.00003 -0.00004 -0.00007 1.93847 A6 1.92428 0.00002 0.00004 0.00006 0.00010 1.92437 A7 1.91911 0.00075 -0.00012 0.00040 0.00028 1.91939 A8 1.93346 -0.00073 0.00024 -0.00006 0.00018 1.93364 A9 1.96306 0.00002 -0.00001 -0.00008 -0.00009 1.96296 A10 1.87629 -0.00002 0.00007 -0.00012 -0.00005 1.87624 A11 1.92896 -0.00008 -0.00011 -0.00030 -0.00041 1.92855 A12 1.83978 0.00001 -0.00006 0.00015 0.00009 1.83986 A13 1.86915 0.00000 0.00002 -0.00002 0.00000 1.86915 D1 1.06055 0.00015 -0.00020 0.00012 -0.00008 1.06047 D2 3.13203 0.00015 -0.00004 0.00019 0.00014 3.13217 D3 -1.09720 -0.00031 0.00004 0.00028 0.00031 -1.09689 D4 -1.02509 0.00015 -0.00016 0.00013 -0.00003 -1.02512 D5 1.04638 0.00015 0.00000 0.00019 0.00019 1.04658 D6 3.10034 -0.00030 0.00008 0.00028 0.00036 3.10070 D7 -3.12955 0.00016 -0.00019 0.00021 0.00001 -3.12953 D8 -1.05807 0.00016 -0.00003 0.00027 0.00024 -1.05783 D9 0.99588 -0.00030 0.00004 0.00036 0.00041 0.99629 D10 0.74845 0.00174 0.00000 0.00000 0.00000 0.74845 D11 -1.40381 0.00082 0.00025 -0.00024 0.00001 -1.40380 D12 2.85709 0.00087 0.00025 -0.00003 0.00022 2.85732 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-4.725886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(1,3) 1.094 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5194 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4288 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9716 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.665 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4303 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.618 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.716 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0704 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2529 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9569 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.7792 -DE/DX = -0.0007 ! ! A9 A(1,5,8) 112.4748 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5035 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.5214 -DE/DX = -0.0001 ! ! A12 A(7,5,8) 105.4115 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0942 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.7649 -DE/DX = 0.0002 ! ! D2 D(2,1,5,7) 179.4519 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -62.8652 -DE/DX = -0.0003 ! ! D4 D(3,1,5,6) -58.7336 -DE/DX = 0.0002 ! ! D5 D(3,1,5,7) 59.9534 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) 177.6364 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -179.31 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) -60.623 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 57.0599 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 42.883 -DE/DX = 0.0017 ! ! D11 D(6,5,8,9) -80.4323 -DE/DX = 0.0008 ! ! D12 D(7,5,8,9) 163.6994 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02366282 RMS(Int)= 0.02131744 Iteration 2 RMS(Cart)= 0.00062248 RMS(Int)= 0.02130441 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.02130441 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.02130441 Iteration 1 RMS(Cart)= 0.01164768 RMS(Int)= 0.01047509 Iteration 2 RMS(Cart)= 0.00573664 RMS(Int)= 0.01170731 Iteration 3 RMS(Cart)= 0.00282218 RMS(Int)= 0.01306394 Iteration 4 RMS(Cart)= 0.00138796 RMS(Int)= 0.01385904 Iteration 5 RMS(Cart)= 0.00068255 RMS(Int)= 0.01427517 Iteration 6 RMS(Cart)= 0.00033564 RMS(Int)= 0.01448527 Iteration 7 RMS(Cart)= 0.00016505 RMS(Int)= 0.01458984 Iteration 8 RMS(Cart)= 0.00008116 RMS(Int)= 0.01464156 Iteration 9 RMS(Cart)= 0.00003991 RMS(Int)= 0.01466706 Iteration 10 RMS(Cart)= 0.00001963 RMS(Int)= 0.01467962 Iteration 11 RMS(Cart)= 0.00000965 RMS(Int)= 0.01468580 Iteration 12 RMS(Cart)= 0.00000475 RMS(Int)= 0.01468884 Iteration 13 RMS(Cart)= 0.00000233 RMS(Int)= 0.01469033 Iteration 14 RMS(Cart)= 0.00000115 RMS(Int)= 0.01469107 Iteration 15 RMS(Cart)= 0.00000056 RMS(Int)= 0.01469143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002432 0.038060 -0.001221 2 1 0 -0.428942 0.968749 0.388667 3 1 0 -0.355366 -0.780219 0.633271 4 1 0 -0.379602 -0.116713 -1.015033 5 6 0 1.515439 0.107200 -0.009363 6 1 0 1.815449 0.266863 1.036631 7 1 0 2.018370 -0.795977 -0.363076 8 8 0 2.001931 1.161719 -0.841709 9 1 0 1.353154 1.884317 -0.795165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095494 0.000000 3 H 1.093948 1.767522 0.000000 4 H 1.092715 1.775115 1.777001 0.000000 5 C 1.519467 2.163634 2.168041 2.157010 0.000000 6 H 2.105749 2.439220 2.443669 3.028977 1.099818 7 H 2.215897 3.109456 2.574409 2.576183 1.092604 8 O 2.446733 2.731338 3.391686 2.708529 1.428806 9 H 2.424175 2.327142 3.472639 2.656107 1.949863 6 7 8 9 6 H 0.000000 7 H 1.769176 0.000000 8 O 2.088948 2.015424 0.000000 9 H 2.487037 2.795208 0.972227 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 1.199562 -0.236920 -0.028300 2 1 0 1.247882 -0.945786 0.805535 3 1 0 2.077660 0.412275 0.036593 4 1 0 1.248158 -0.799881 -0.963574 5 6 0 -0.084378 0.573417 0.031961 6 1 0 -0.061148 1.103665 0.995235 7 1 0 -0.196435 1.322947 -0.755078 8 8 0 -1.246876 -0.251821 -0.063260 9 1 0 -1.032209 -1.097631 0.365401 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8577734 9.3633970 8.1295529 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 81.6856820998 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) = -154.071757865 A.U. after 11 cycles Convg = 0.3768D-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 = 0.1628867877D-01 E2= -0.5390458015D-01 alpha-beta T2 = 0.1020437870D+00 E2= -0.3353222210D+00 beta-beta T2 = 0.1628867877D-01 E2= -0.5390458015D-01 ANorm= 0.1065185967D+01 E2 = -0.4431313813D+00 EUMP2 = -0.15451488924605D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=3.17D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.95D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.56D-07 Max=4.67D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.87D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.04D-08 Max=6.50D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-08 Max=9.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.92D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-10 Max=2.55D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.61D-11 Max=2.70D-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 -0.000035086 -0.007357703 -0.007810541 2 1 0.001612469 -0.000023679 0.000168102 3 1 -0.000200628 0.000063641 -0.000190000 4 1 -0.001606457 -0.000226353 -0.000177627 5 6 -0.001113296 0.009728829 0.010712689 6 1 0.006161194 -0.000053283 -0.000574983 7 1 -0.005547461 -0.001759779 -0.000739655 8 8 -0.001383572 -0.000715274 -0.002890166 9 1 0.002112838 0.000343601 0.001502181 ------------------------------------------------------------------- Cartesian Forces: Max 0.010712689 RMS 0.003951067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009541379 RMS 0.002926792 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 --- 0.00501 0.04368 0.05521 0.05722 0.06120 Eigenvalues --- 0.10382 0.12089 0.15374 0.15651 0.16306 Eigenvalues --- 0.18730 0.22062 0.30809 0.33948 0.34317 Eigenvalues --- 0.34484 0.35302 0.35815 0.42691 0.52856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92493007D-03 EMin= 5.00728152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03152859 RMS(Int)= 0.00109482 Iteration 2 RMS(Cart)= 0.00094939 RMS(Int)= 0.00053561 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00053561 Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001486 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001577 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07018 -0.00059 0.00000 0.00106 0.00106 2.07125 R2 2.06726 -0.00009 0.00000 -0.00255 -0.00255 2.06471 R3 2.06493 0.00075 0.00000 0.00006 0.00006 2.06499 R4 2.87138 0.00053 0.00000 0.00143 0.00143 2.87281 R5 2.07836 0.00113 0.00000 -0.00116 -0.00116 2.07719 R6 2.06472 -0.00086 0.00000 0.00187 0.00187 2.06659 R7 2.70005 0.00078 0.00000 0.00077 0.00077 2.70083 R8 1.83724 -0.00108 0.00000 -0.00130 -0.00130 1.83594 A1 1.87910 0.00069 0.00000 -0.00005 -0.00005 1.87905 A2 1.89246 0.00013 0.00000 0.00210 0.00210 1.89457 A3 1.93069 -0.00267 0.00000 -0.00120 -0.00120 1.92949 A4 1.89738 -0.00102 0.00000 -0.00338 -0.00337 1.89401 A5 1.93845 0.00034 0.00000 -0.00079 -0.00079 1.93766 A6 1.92440 0.00251 0.00000 0.00325 0.00325 1.92765 A7 1.84835 0.00858 0.00000 0.07504 0.07539 1.92374 A8 2.00859 -0.00954 0.00000 -0.07579 -0.07533 1.93326 A9 1.95717 0.00198 0.00000 0.00642 0.00542 1.96260 A10 1.87793 -0.00036 0.00000 -0.00402 -0.00252 1.87541 A11 1.93266 -0.00369 0.00000 -0.01544 -0.01675 1.91591 A12 1.83876 0.00262 0.00000 0.01178 0.01093 1.84969 A13 1.86862 0.00080 0.00000 0.00343 0.00343 1.87205 D1 1.04456 0.00046 0.00000 0.01252 0.01333 1.05789 D2 3.11654 0.00039 0.00000 0.01521 0.01455 3.13109 D3 -1.06527 -0.00169 0.00000 -0.02064 -0.02079 -1.08606 D4 -1.04104 0.00113 0.00000 0.01388 0.01469 -1.02635 D5 1.03094 0.00106 0.00000 0.01657 0.01591 1.04685 D6 3.13231 -0.00103 0.00000 -0.01928 -0.01943 3.11288 D7 3.13775 0.00052 0.00000 0.01648 0.01729 -3.12814 D8 -1.07346 0.00045 0.00000 0.01916 0.01851 -1.05495 D9 1.02792 -0.00163 0.00000 -0.01668 -0.01683 1.01109 D10 0.57392 0.00753 0.00000 0.00000 0.00000 0.57392 D11 -1.48650 -0.00210 0.00000 -0.08831 -0.08793 -1.57443 D12 2.77123 -0.00132 0.00000 -0.08254 -0.08272 2.68850 Item Value Threshold Converged? Maximum Force 0.006305 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.112196 0.001800 NO RMS Displacement 0.031455 0.001200 NO Predicted change in Energy=-9.772880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004006 0.035385 -0.003530 2 1 0 -0.447554 0.960019 0.383329 3 1 0 -0.355021 -0.788065 0.622959 4 1 0 -0.366404 -0.124455 -1.021968 5 6 0 1.513545 0.124098 0.012354 6 1 0 1.874821 0.271115 1.040028 7 1 0 1.959998 -0.800924 -0.363088 8 8 0 2.007968 1.169004 -0.828107 9 1 0 1.354655 1.887825 -0.808977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096057 0.000000 3 H 1.092598 1.766857 0.000000 4 H 1.092748 1.776943 1.773779 0.000000 5 C 1.520225 2.163861 2.167122 2.160048 0.000000 6 H 2.162076 2.509834 2.503598 3.071057 1.099204 7 H 2.164719 3.074795 2.516300 2.510753 1.093592 8 O 2.452154 2.746060 3.394028 2.710767 1.429216 9 H 2.434386 2.351675 3.483363 2.656441 1.952066 6 7 8 9 6 H 0.000000 7 H 1.767839 0.000000 8 O 2.076984 2.024638 0.000000 9 H 2.510606 2.791886 0.971539 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 1.202390 -0.237490 -0.021296 2 1 0 1.257586 -0.933438 0.823660 3 1 0 2.077602 0.414643 0.028655 4 1 0 1.250643 -0.812673 -0.949161 5 6 0 -0.083875 0.570781 0.036194 6 1 0 -0.122242 1.158340 0.964391 7 1 0 -0.137636 1.273997 -0.799594 8 8 0 -1.249344 -0.250273 -0.064838 9 1 0 -1.042291 -1.098430 0.361363 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9430467 9.3232849 8.1065895 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 81.6270457236 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) = -154.072876872 A.U. after 10 cycles Convg = 0.6392D-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 = 0.1627097486D-01 E2= -0.5386842517D-01 alpha-beta T2 = 0.1019654671D+00 E2= -0.3351804847D+00 beta-beta T2 = 0.1627097486D-01 E2= -0.5386842517D-01 ANorm= 0.1065132582D+01 E2 = -0.4429173351D+00 EUMP2 = -0.15451579420673D+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=3.13D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.27D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.97D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=8.04D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.84D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-07 Max=4.60D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.84D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.89D-08 Max=6.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=9.62D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.90D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.83D-10 Max=2.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.46D-11 Max=2.56D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853324 -0.000380101 -0.000570013 2 1 0.000175672 -0.000363563 -0.000193092 3 1 -0.000327381 -0.000561662 0.000519790 4 1 0.000198688 0.000141823 -0.000218947 5 6 0.000174879 0.001767734 0.001732217 6 1 -0.000891550 -0.000486727 0.000379644 7 1 -0.000190000 0.000376777 -0.000032242 8 8 -0.001469101 -0.001088726 -0.003428055 9 1 0.001475468 0.000594446 0.001810697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428055 RMS 0.001064814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001876786 RMS 0.000607667 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= -9.05D-04 DEPred=-9.77D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.1053D-01 5.1106D-01 Trust test= 9.26D-01 RLast= 1.70D-01 DXMaxT set to 5.11D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.04355 0.05566 0.05743 0.06054 Eigenvalues --- 0.10988 0.12458 0.15332 0.15719 0.16542 Eigenvalues --- 0.18704 0.22089 0.30889 0.33952 0.34319 Eigenvalues --- 0.34486 0.35264 0.35837 0.42639 0.52808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27721360D-05 EMin= 5.01286898D-03 Quartic linear search produced a step of -0.05380. Iteration 1 RMS(Cart)= 0.00376172 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003190 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07125 -0.00045 -0.00006 -0.00139 -0.00145 2.06980 R2 2.06471 0.00083 0.00014 0.00236 0.00250 2.06721 R3 2.06499 0.00012 0.00000 0.00061 0.00061 2.06560 R4 2.87281 -0.00083 -0.00008 -0.00214 -0.00221 2.87059 R5 2.07719 0.00000 0.00006 0.00023 0.00030 2.07749 R6 2.06659 -0.00039 -0.00010 -0.00105 -0.00115 2.06544 R7 2.70083 0.00059 -0.00004 0.00074 0.00070 2.70153 R8 1.83594 -0.00052 0.00007 -0.00111 -0.00104 1.83490 A1 1.87905 -0.00005 0.00000 -0.00011 -0.00010 1.87895 A2 1.89457 0.00008 -0.00011 -0.00061 -0.00073 1.89384 A3 1.92949 0.00003 0.00006 -0.00001 0.00006 1.92954 A4 1.89401 0.00017 0.00018 0.00105 0.00123 1.89524 A5 1.93766 0.00019 0.00004 0.00142 0.00146 1.93912 A6 1.92765 -0.00041 -0.00017 -0.00172 -0.00190 1.92575 A7 1.92374 -0.00025 -0.00406 -0.00321 -0.00729 1.91646 A8 1.93326 -0.00086 0.00405 -0.00426 -0.00023 1.93303 A9 1.96260 0.00042 -0.00029 0.00241 0.00218 1.96477 A10 1.87541 0.00028 0.00014 0.00074 0.00078 1.87619 A11 1.91591 0.00073 0.00090 0.00625 0.00723 1.92314 A12 1.84969 -0.00031 -0.00059 -0.00185 -0.00239 1.84730 A13 1.87205 0.00006 -0.00018 0.00098 0.00080 1.87285 D1 1.05789 0.00053 -0.00072 0.00254 0.00178 1.05967 D2 3.13109 0.00018 -0.00078 -0.00126 -0.00200 3.12909 D3 -1.08606 -0.00052 0.00112 -0.00489 -0.00376 -1.08982 D4 -1.02635 0.00046 -0.00079 0.00176 0.00092 -1.02543 D5 1.04685 0.00010 -0.00086 -0.00204 -0.00286 1.04399 D6 3.11288 -0.00059 0.00105 -0.00567 -0.00461 3.10827 D7 -3.12814 0.00039 -0.00093 0.00065 -0.00032 -3.12847 D8 -1.05495 0.00003 -0.00100 -0.00315 -0.00410 -1.05905 D9 1.01109 -0.00066 0.00091 -0.00678 -0.00586 1.00523 D10 0.57392 0.00188 0.00000 0.00000 0.00001 0.57392 D11 -1.57443 0.00138 0.00473 -0.00210 0.00260 -1.57183 D12 2.68850 0.00087 0.00445 -0.00504 -0.00058 2.68792 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.012257 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-1.420961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003017 0.035245 -0.002042 2 1 0 -0.446809 0.958105 0.386596 3 1 0 -0.354227 -0.790762 0.623276 4 1 0 -0.364839 -0.121248 -1.021550 5 6 0 1.513287 0.125507 0.012010 6 1 0 1.868334 0.269343 1.042470 7 1 0 1.959800 -0.798772 -0.363424 8 8 0 2.008762 1.168652 -0.830648 9 1 0 1.356709 1.887929 -0.813689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095290 0.000000 3 H 1.093919 1.767236 0.000000 4 H 1.093070 1.776118 1.775898 0.000000 5 C 1.519052 2.162292 2.168133 2.157890 0.000000 6 H 2.155867 2.502889 2.497864 3.065909 1.099361 7 H 2.163061 3.072607 2.515624 2.509206 1.092986 8 O 2.453254 2.748789 3.396604 2.708185 1.429588 9 H 2.437224 2.357526 3.488202 2.654001 1.952543 6 7 8 9 6 H 0.000000 7 H 1.767985 0.000000 8 O 2.082558 2.022735 0.000000 9 H 2.515334 2.790129 0.970989 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 1.202168 -0.238193 -0.021519 2 1 0 1.259244 -0.930632 0.825198 3 1 0 2.079607 0.413548 0.023133 4 1 0 1.245358 -0.817771 -0.947276 5 6 0 -0.082847 0.569859 0.036005 6 1 0 -0.111005 1.159277 0.963577 7 1 0 -0.137249 1.271013 -0.800679 8 8 0 -1.250694 -0.248574 -0.064099 9 1 0 -1.046332 -1.096844 0.361921 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0131513 9.3151665 8.1039218 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 81.6300870258 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) = -154.072873432 A.U. after 9 cycles Convg = 0.4090D-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 = 0.1627298498D-01 E2= -0.5387363879D-01 alpha-beta T2 = 0.1019639635D+00 E2= -0.3351861574D+00 beta-beta T2 = 0.1627298498D-01 E2= -0.5387363879D-01 ANorm= 0.1065133763D+01 E2 = -0.4429334350D+00 EUMP2 = -0.15451580686717D+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=3.12D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.28D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=8.01D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.72D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.84D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.48D-07 Max=4.59D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.83D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.89D-08 Max=6.39D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=9.62D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.82D-09 Max=1.91D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=2.50D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.44D-11 Max=2.57D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006121 -0.001045544 -0.001295094 2 1 -0.000045176 0.000065370 0.000026378 3 1 0.000095642 0.000077865 -0.000062210 4 1 -0.000032965 0.000000429 0.000038303 5 6 0.000254265 0.001457148 0.002048550 6 1 0.000020718 0.000096209 -0.000059431 7 1 -0.000004994 -0.000015794 0.000034897 8 8 -0.001336157 -0.001658510 -0.002624606 9 1 0.001054788 0.001022826 0.001893215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624606 RMS 0.000988187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002112498 RMS 0.000519378 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= -1.27D-05 DEPred=-1.42D-05 R= 8.91D-01 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.5949D-01 4.7572D-02 Trust test= 8.91D-01 RLast= 1.59D-02 DXMaxT set to 5.11D-01 Eigenvalues --- 0.00500 0.04443 0.05588 0.05754 0.06132 Eigenvalues --- 0.11183 0.12326 0.15314 0.15657 0.17060 Eigenvalues --- 0.18706 0.22456 0.30977 0.33946 0.34306 Eigenvalues --- 0.34446 0.35288 0.36085 0.43437 0.53173 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=-5.32906349D-07. DIIS coeffs: 0.89667 0.10333 Iteration 1 RMS(Cart)= 0.00054781 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06980 0.00008 0.00015 0.00005 0.00020 2.07000 R2 2.06721 -0.00013 -0.00026 -0.00005 -0.00030 2.06690 R3 2.06560 -0.00002 -0.00006 -0.00001 -0.00007 2.06553 R4 2.87059 0.00005 0.00023 -0.00013 0.00010 2.87070 R5 2.07749 -0.00004 -0.00003 -0.00007 -0.00010 2.07739 R6 2.06544 0.00000 0.00012 -0.00016 -0.00004 2.06541 R7 2.70153 -0.00013 -0.00007 -0.00013 -0.00021 2.70132 R8 1.83490 0.00008 0.00011 0.00002 0.00013 1.83503 A1 1.87895 0.00003 0.00001 0.00006 0.00007 1.87902 A2 1.89384 -0.00003 0.00008 -0.00007 0.00001 1.89385 A3 1.92954 0.00002 -0.00001 0.00003 0.00002 1.92957 A4 1.89524 0.00001 -0.00013 0.00014 0.00002 1.89526 A5 1.93912 -0.00010 -0.00015 -0.00046 -0.00061 1.93851 A6 1.92575 0.00008 0.00020 0.00030 0.00050 1.92625 A7 1.91646 0.00093 0.00075 -0.00068 0.00008 1.91653 A8 1.93303 -0.00088 0.00002 0.00031 0.00034 1.93337 A9 1.96477 -0.00008 -0.00023 -0.00033 -0.00056 1.96422 A10 1.87619 -0.00001 -0.00008 0.00035 0.00027 1.87646 A11 1.92314 -0.00010 -0.00075 0.00001 -0.00074 1.92240 A12 1.84730 0.00010 0.00025 0.00041 0.00066 1.84796 A13 1.87285 -0.00005 -0.00008 -0.00029 -0.00037 1.87248 D1 1.05967 0.00014 -0.00018 -0.00076 -0.00094 1.05872 D2 3.12909 0.00017 0.00021 -0.00056 -0.00036 3.12873 D3 -1.08982 -0.00035 0.00039 -0.00004 0.00035 -1.08947 D4 -1.02543 0.00016 -0.00010 -0.00055 -0.00065 -1.02608 D5 1.04399 0.00019 0.00030 -0.00036 -0.00006 1.04393 D6 3.10827 -0.00034 0.00048 0.00017 0.00064 3.10891 D7 -3.12847 0.00017 0.00003 -0.00063 -0.00060 -3.12907 D8 -1.05905 0.00020 0.00042 -0.00043 -0.00001 -1.05906 D9 1.00523 -0.00033 0.00061 0.00009 0.00069 1.00592 D10 0.57392 0.00211 0.00000 0.00000 0.00000 0.57392 D11 -1.57183 0.00104 -0.00027 0.00111 0.00084 -1.57099 D12 2.68792 0.00105 0.00006 0.00047 0.00053 2.68845 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-3.090346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0939 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5191 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.093 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4296 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.971 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.656 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5091 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5547 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5892 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1036 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 110.3376 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 109.8049 -DE/DX = 0.0009 ! ! A8 A(1,5,7) 110.7543 -DE/DX = -0.0009 ! ! A9 A(1,5,8) 112.5732 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 107.4978 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.1877 -DE/DX = -0.0001 ! ! A12 A(7,5,8) 105.8425 -DE/DX = 0.0001 ! ! A13 A(5,8,9) 107.3066 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 60.7146 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 179.2835 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) -62.4421 -DE/DX = -0.0004 ! ! D4 D(3,1,5,6) -58.7527 -DE/DX = 0.0002 ! ! D5 D(3,1,5,7) 59.8162 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) 178.0906 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -179.248 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) -60.6791 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 57.5953 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) 32.8833 -DE/DX = 0.0021 ! ! D11 D(6,5,8,9) -90.0592 -DE/DX = 0.001 ! ! D12 D(7,5,8,9) 154.0066 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02321055 RMS(Int)= 0.02131873 Iteration 2 RMS(Cart)= 0.00061644 RMS(Int)= 0.02130579 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.02130579 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.02130579 Iteration 1 RMS(Cart)= 0.01141362 RMS(Int)= 0.01047743 Iteration 2 RMS(Cart)= 0.00561913 RMS(Int)= 0.01171047 Iteration 3 RMS(Cart)= 0.00276434 RMS(Int)= 0.01306774 Iteration 4 RMS(Cart)= 0.00135976 RMS(Int)= 0.01386341 Iteration 5 RMS(Cart)= 0.00066886 RMS(Int)= 0.01427996 Iteration 6 RMS(Cart)= 0.00032901 RMS(Int)= 0.01449035 Iteration 7 RMS(Cart)= 0.00016184 RMS(Int)= 0.01459510 Iteration 8 RMS(Cart)= 0.00007961 RMS(Int)= 0.01464693 Iteration 9 RMS(Cart)= 0.00003916 RMS(Int)= 0.01467250 Iteration 10 RMS(Cart)= 0.00001926 RMS(Int)= 0.01468509 Iteration 11 RMS(Cart)= 0.00000948 RMS(Int)= 0.01469129 Iteration 12 RMS(Cart)= 0.00000466 RMS(Int)= 0.01469434 Iteration 13 RMS(Cart)= 0.00000229 RMS(Int)= 0.01469584 Iteration 14 RMS(Cart)= 0.00000113 RMS(Int)= 0.01469658 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.01469694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003185 0.046211 0.001939 2 1 0 -0.418791 0.970711 0.410846 3 1 0 -0.356179 -0.783314 0.617623 4 1 0 -0.373107 -0.086609 -1.015678 5 6 0 1.521077 0.107624 0.000551 6 1 0 1.814650 0.244296 1.051249 7 1 0 2.020259 -0.792277 -0.368033 8 8 0 2.018254 1.183548 -0.798733 9 1 0 1.308653 1.843812 -0.866764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095430 0.000000 3 H 1.093765 1.767280 0.000000 4 H 1.093060 1.776227 1.775769 0.000000 5 C 1.519135 2.162487 2.167634 2.158328 0.000000 6 H 2.102783 2.434349 2.440597 3.027865 1.099469 7 H 2.215520 3.108656 2.572752 2.577908 1.093095 8 O 2.448492 2.729024 3.393014 2.716426 1.429564 9 H 2.385426 2.319193 3.446282 2.564570 1.952360 6 7 8 9 6 H 0.000000 7 H 1.769497 0.000000 8 O 2.084726 2.022224 0.000000 9 H 2.548187 2.775622 0.971654 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 1.198112 -0.236209 -0.023621 2 1 0 1.246578 -0.927382 0.824847 3 1 0 2.076420 0.413649 0.027177 4 1 0 1.247727 -0.817488 -0.947977 5 6 0 -0.085157 0.575510 0.022259 6 1 0 -0.057708 1.122537 0.975590 7 1 0 -0.196059 1.311437 -0.778348 8 8 0 -1.250256 -0.250208 -0.043961 9 1 0 -0.992638 -1.136898 0.258571 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8581056 9.3819197 8.1166085 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 81.6945926470 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) = -154.071076400 A.U. after 11 cycles Convg = 0.4506D-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 = 0.1627972253D-01 E2= -0.5389270159D-01 alpha-beta T2 = 0.1020013419D+00 E2= -0.3352690226D+00 beta-beta T2 = 0.1627972253D-01 E2= -0.5389270159D-01 ANorm= 0.1065157635D+01 E2 = -0.4430544257D+00 EUMP2 = -0.15451413082622D+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=3.24D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.89D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=7.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.80D-06 Max=2.77D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.54D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.94D-08 Max=6.14D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-08 Max=9.26D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.85D-09 Max=1.87D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.75D-10 Max=2.45D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.24D-11 Max=2.26D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162136 -0.007056186 -0.007950885 2 1 0.001676628 -0.000069769 0.000094942 3 1 -0.000174376 0.000006895 -0.000244815 4 1 -0.001630540 -0.000253678 -0.000199513 5 6 -0.001011320 0.009386939 0.011135905 6 1 0.006273150 0.000000579 -0.000730839 7 1 -0.005642345 -0.001905335 -0.000695448 8 8 -0.001275884 -0.000724973 -0.003129002 9 1 0.001946824 0.000615527 0.001719657 ------------------------------------------------------------------- Cartesian Forces: Max 0.011135905 RMS 0.003975683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009688674 RMS 0.002977114 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 --- 0.00500 0.04418 0.05500 0.05748 0.06178 Eigenvalues --- 0.11255 0.12241 0.15331 0.15662 0.17081 Eigenvalues --- 0.18718 0.22254 0.30981 0.33948 0.34306 Eigenvalues --- 0.34446 0.35293 0.36082 0.43440 0.53173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.86723724D-03 EMin= 5.00201436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03039197 RMS(Int)= 0.00100498 Iteration 2 RMS(Cart)= 0.00087931 RMS(Int)= 0.00049573 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00049573 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000580 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07006 -0.00067 0.00000 -0.00047 -0.00047 2.06959 R2 2.06692 -0.00009 0.00000 -0.00037 -0.00037 2.06655 R3 2.06558 0.00078 0.00000 0.00058 0.00058 2.06616 R4 2.87075 0.00058 0.00000 -0.00034 -0.00034 2.87041 R5 2.07769 0.00098 0.00000 -0.00127 -0.00127 2.07643 R6 2.06565 -0.00077 0.00000 0.00131 0.00131 2.06696 R7 2.70148 0.00094 0.00000 0.00220 0.00220 2.70368 R8 1.83616 -0.00112 0.00000 -0.00233 -0.00233 1.83383 A1 1.87904 0.00076 0.00000 0.00062 0.00062 1.87966 A2 1.89385 0.00013 0.00000 0.00171 0.00171 1.89556 A3 1.92957 -0.00271 0.00000 -0.00171 -0.00171 1.92786 A4 1.89525 -0.00105 0.00000 -0.00296 -0.00296 1.89228 A5 1.93849 0.00030 0.00000 0.00132 0.00132 1.93981 A6 1.92627 0.00253 0.00000 0.00100 0.00100 1.92727 A7 1.84517 0.00881 0.00000 0.06919 0.06945 1.91462 A8 2.00790 -0.00969 0.00000 -0.07460 -0.07419 1.93372 A9 1.95890 0.00187 0.00000 0.00696 0.00601 1.96491 A10 1.87825 -0.00041 0.00000 -0.00236 -0.00099 1.87727 A11 1.92612 -0.00381 0.00000 -0.01105 -0.01227 1.91385 A12 1.84653 0.00290 0.00000 0.01107 0.01025 1.85679 A13 1.87191 0.00098 0.00000 0.00520 0.00520 1.87711 D1 1.04301 0.00044 0.00000 0.01318 0.01392 1.05693 D2 3.11280 0.00039 0.00000 0.01476 0.01414 3.12695 D3 -1.05778 -0.00160 0.00000 -0.02148 -0.02159 -1.07937 D4 -1.04179 0.00106 0.00000 0.01267 0.01340 -1.02839 D5 1.02800 0.00101 0.00000 0.01425 0.01363 1.04163 D6 3.14060 -0.00098 0.00000 -0.02199 -0.02211 3.11849 D7 3.13842 0.00049 0.00000 0.01485 0.01559 -3.12917 D8 -1.07498 0.00044 0.00000 0.01644 0.01582 -1.05916 D9 1.03763 -0.00155 0.00000 -0.01980 -0.01992 1.01771 D10 0.39939 0.00760 0.00000 0.00000 0.00000 0.39938 D11 -1.65383 -0.00212 0.00000 -0.08379 -0.08352 -1.73735 D12 2.60244 -0.00134 0.00000 -0.08164 -0.08184 2.52061 Item Value Threshold Converged? Maximum Force 0.006444 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.109147 0.001800 NO RMS Displacement 0.030324 0.001200 NO Predicted change in Energy=-9.619491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002217 0.043280 0.001152 2 1 0 -0.436001 0.961064 0.407422 3 1 0 -0.356294 -0.793064 0.607696 4 1 0 -0.358568 -0.092367 -1.022022 5 6 0 1.518844 0.124670 0.022016 6 1 0 1.868956 0.248073 1.056205 7 1 0 1.962501 -0.795470 -0.368992 8 8 0 2.022961 1.191417 -0.787243 9 1 0 1.313384 1.846397 -0.883234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095179 0.000000 3 H 1.093570 1.767321 0.000000 4 H 1.093367 1.777364 1.773968 0.000000 5 C 1.518953 2.160906 2.168271 2.159119 0.000000 6 H 2.154018 2.498421 2.497371 3.065419 1.098797 7 H 2.164075 3.072628 2.516095 2.511605 1.093790 8 O 2.454219 2.743499 3.397774 2.715677 1.430727 9 H 2.398443 2.347330 3.460845 2.563881 1.956024 6 7 8 9 6 H 0.000000 7 H 1.768875 0.000000 8 O 2.076515 2.031331 0.000000 9 H 2.573854 2.768620 0.970419 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 1.200527 -0.237442 -0.016705 2 1 0 1.255305 -0.913763 0.842950 3 1 0 2.078856 0.413235 0.015748 4 1 0 1.245405 -0.832980 -0.932550 5 6 0 -0.083503 0.572889 0.026268 6 1 0 -0.110382 1.175903 0.944421 7 1 0 -0.136931 1.261091 -0.822202 8 8 0 -1.253507 -0.247461 -0.045132 9 1 0 -1.006340 -1.136479 0.255314 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9668738 9.3387271 8.0930218 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 81.6350891006 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) = -154.072228080 A.U. after 10 cycles Convg = 0.6922D-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 = 0.1626458134D-01 E2= -0.5386019652D-01 alpha-beta T2 = 0.1019269188D+00 E2= -0.3351352174D+00 beta-beta T2 = 0.1626458134D-01 E2= -0.5386019652D-01 ANorm= 0.1065108483D+01 E2 = -0.4428556104D+00 EUMP2 = -0.15451508369005D+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=3.22D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.41D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.74D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=1.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-06 Max=3.07D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.46D-07 Max=4.37D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-08 Max=5.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.81D-09 Max=1.86D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.72D-10 Max=2.43D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.17D-11 Max=2.14D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100123 -0.001021669 -0.001287615 2 1 -0.000027531 0.000007796 -0.000035851 3 1 0.000093112 -0.000035152 0.000025122 4 1 -0.000048670 0.000031699 -0.000013214 5 6 0.000201644 0.001814333 0.002044905 6 1 0.000070709 -0.000068699 -0.000140842 7 1 -0.000242489 -0.000055493 0.000134499 8 8 -0.000834966 -0.001705903 -0.002602859 9 1 0.000688068 0.001033089 0.001875854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602859 RMS 0.000977398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002123123 RMS 0.000526007 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= -9.53D-04 DEPred=-9.62D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.5949D-01 4.9254D-01 Trust test= 9.91D-01 RLast= 1.64D-01 DXMaxT set to 5.11D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.04518 0.05586 0.05756 0.06152 Eigenvalues --- 0.11035 0.12368 0.15305 0.15700 0.16988 Eigenvalues --- 0.18723 0.22474 0.30988 0.33955 0.34310 Eigenvalues --- 0.34445 0.35306 0.36086 0.43439 0.53173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27197596D-06 EMin= 5.00369690D-03 Quartic linear search produced a step of 0.02371. Iteration 1 RMS(Cart)= 0.00116259 RMS(Int)= 0.00001188 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06959 0.00000 -0.00001 -0.00002 -0.00003 2.06956 R2 2.06655 0.00001 -0.00001 0.00012 0.00011 2.06666 R3 2.06616 0.00002 0.00001 0.00009 0.00010 2.06627 R4 2.87041 -0.00004 -0.00001 -0.00017 -0.00018 2.87023 R5 2.07643 -0.00012 -0.00003 -0.00041 -0.00044 2.07598 R6 2.06696 -0.00010 0.00003 -0.00025 -0.00022 2.06674 R7 2.70368 -0.00014 0.00005 -0.00055 -0.00050 2.70319 R8 1.83383 0.00001 -0.00006 0.00001 -0.00004 1.83379 A1 1.87966 0.00005 0.00001 0.00026 0.00027 1.87993 A2 1.89556 -0.00006 0.00004 -0.00041 -0.00037 1.89519 A3 1.92786 0.00005 -0.00004 0.00104 0.00100 1.92886 A4 1.89228 0.00004 -0.00007 0.00026 0.00019 1.89247 A5 1.93981 -0.00016 0.00003 -0.00116 -0.00113 1.93868 A6 1.92727 0.00008 0.00002 0.00001 0.00004 1.92731 A7 1.91462 0.00096 0.00165 -0.00046 0.00119 1.91581 A8 1.93372 -0.00114 -0.00176 -0.00096 -0.00271 1.93101 A9 1.96491 0.00008 0.00014 0.00035 0.00047 1.96538 A10 1.87727 -0.00002 -0.00002 -0.00062 -0.00061 1.87665 A11 1.91385 -0.00012 -0.00029 0.00024 -0.00008 1.91377 A12 1.85679 0.00020 0.00024 0.00146 0.00169 1.85848 A13 1.87711 -0.00010 0.00012 -0.00074 -0.00061 1.87650 D1 1.05693 0.00023 0.00033 0.00039 0.00073 1.05766 D2 3.12695 0.00011 0.00034 -0.00126 -0.00094 3.12601 D3 -1.07937 -0.00036 -0.00051 0.00017 -0.00034 -1.07971 D4 -1.02839 0.00024 0.00032 0.00013 0.00047 -1.02792 D5 1.04163 0.00012 0.00032 -0.00152 -0.00121 1.04042 D6 3.11849 -0.00036 -0.00052 -0.00008 -0.00061 3.11788 D7 -3.12917 0.00024 0.00037 0.00056 0.00095 -3.12823 D8 -1.05916 0.00012 0.00038 -0.00109 -0.00073 -1.05989 D9 1.01771 -0.00035 -0.00047 0.00035 -0.00013 1.01758 D10 0.39938 0.00212 0.00000 0.00000 0.00000 0.39939 D11 -1.73735 0.00092 -0.00198 0.00018 -0.00179 -1.73914 D12 2.52061 0.00089 -0.00194 0.00000 -0.00194 2.51866 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-1.159608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002369 0.043560 0.001042 2 1 0 -0.437170 0.960774 0.407128 3 1 0 -0.354844 -0.793425 0.607573 4 1 0 -0.358259 -0.092348 -1.022211 5 6 0 1.518875 0.125376 0.022149 6 1 0 1.869989 0.248055 1.055836 7 1 0 1.960106 -0.796003 -0.368362 8 8 0 2.023374 1.191673 -0.787000 9 1 0 1.313559 1.846339 -0.883155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095163 0.000000 3 H 1.093629 1.767532 0.000000 4 H 1.093421 1.777161 1.774181 0.000000 5 C 1.518858 2.161530 2.167428 2.159102 0.000000 6 H 2.154626 2.500355 2.497099 3.065818 1.098563 7 H 2.161957 3.071577 2.512260 2.509475 1.093674 8 O 2.454309 2.744728 3.397259 2.715917 1.430465 9 H 2.398132 2.348214 3.460375 2.563751 1.955363 6 7 8 9 6 H 0.000000 7 H 1.768196 0.000000 8 O 2.076051 2.032269 0.000000 9 H 2.573678 2.768575 0.970397 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 1.200464 -0.237523 -0.016492 2 1 0 1.256353 -0.914047 0.842912 3 1 0 2.078003 0.414338 0.015593 4 1 0 1.245536 -0.833092 -0.932372 5 6 0 -0.083615 0.572558 0.026392 6 1 0 -0.111361 1.176649 0.943532 7 1 0 -0.134114 1.260223 -0.822542 8 8 0 -1.253657 -0.247261 -0.045219 9 1 0 -1.006254 -1.136189 0.255228 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9818627 9.3385028 8.0933200 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 81.6407041456 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) = -154.072241765 A.U. after 8 cycles Convg = 0.4652D-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 = 0.1626333702D-01 E2= -0.5385960805D-01 alpha-beta T2 = 0.1019155743D+00 E2= -0.3351238706D+00 beta-beta T2 = 0.1626333702D-01 E2= -0.5385960805D-01 ANorm= 0.1065101990D+01 E2 = -0.4428430867D+00 EUMP2 = -0.15451508485184D+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=3.22D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.41D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.91D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.76D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.07D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.44D-07 Max=4.35D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.72D-08 Max=5.96D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-09 Max=1.85D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.71D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.16D-11 Max=2.14D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013565 -0.000968668 -0.001174163 2 1 -0.000007512 0.000021428 0.000006175 3 1 0.000022321 0.000016486 -0.000012087 4 1 -0.000008123 0.000003840 0.000019524 5 6 0.000072165 0.001567599 0.001978998 6 1 0.000004567 -0.000011903 0.000025499 7 1 0.000014935 -0.000015262 -0.000006115 8 8 -0.000820553 -0.001688859 -0.002667093 9 1 0.000708635 0.001075341 0.001829262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667093 RMS 0.000949524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001987142 RMS 0.000485620 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= -1.16D-06 DEPred=-1.16D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 5.26D-03 DXNew= 8.5949D-01 1.5780D-02 Trust test= 1.00D+00 RLast= 5.26D-03 DXMaxT set to 5.11D-01 Eigenvalues --- 0.00500 0.04466 0.05554 0.05752 0.06003 Eigenvalues --- 0.11462 0.12446 0.15342 0.15619 0.16578 Eigenvalues --- 0.18736 0.22536 0.31232 0.34075 0.34425 Eigenvalues --- 0.34629 0.35312 0.36340 0.43214 0.53143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.67830493D-07. DIIS coeffs: 1.00564 -0.00564 Iteration 1 RMS(Cart)= 0.00020408 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06956 0.00002 0.00000 0.00007 0.00006 2.06962 R2 2.06666 -0.00003 0.00000 -0.00006 -0.00006 2.06660 R3 2.06627 -0.00002 0.00000 -0.00005 -0.00005 2.06622 R4 2.87023 0.00005 0.00000 0.00014 0.00014 2.87037 R5 2.07598 0.00002 0.00000 0.00006 0.00006 2.07604 R6 2.06674 0.00002 0.00000 0.00006 0.00006 2.06680 R7 2.70319 -0.00002 0.00000 -0.00006 -0.00007 2.70312 R8 1.83379 0.00003 0.00000 0.00004 0.00004 1.83382 A1 1.87993 0.00001 0.00000 0.00003 0.00003 1.87996 A2 1.89519 -0.00001 0.00000 -0.00003 -0.00004 1.89515 A3 1.92886 0.00000 0.00001 0.00001 0.00001 1.92887 A4 1.89247 0.00000 0.00000 0.00001 0.00001 1.89248 A5 1.93868 -0.00002 -0.00001 -0.00018 -0.00019 1.93850 A6 1.92731 0.00003 0.00000 0.00016 0.00016 1.92747 A7 1.91581 0.00080 0.00001 -0.00009 -0.00009 1.91572 A8 1.93101 -0.00085 -0.00002 -0.00004 -0.00005 1.93096 A9 1.96538 0.00007 0.00000 0.00024 0.00025 1.96563 A10 1.87665 0.00000 0.00000 -0.00012 -0.00012 1.87653 A11 1.91377 -0.00005 0.00000 0.00007 0.00007 1.91384 A12 1.85848 -0.00001 0.00001 -0.00008 -0.00007 1.85840 A13 1.87650 0.00002 0.00000 0.00011 0.00011 1.87660 D1 1.05766 0.00020 0.00000 0.00012 0.00012 1.05779 D2 3.12601 0.00017 -0.00001 -0.00011 -0.00011 3.12589 D3 -1.07971 -0.00037 0.00000 -0.00008 -0.00008 -1.07979 D4 -1.02792 0.00020 0.00000 0.00019 0.00019 -1.02773 D5 1.04042 0.00017 -0.00001 -0.00004 -0.00004 1.04037 D6 3.11788 -0.00037 0.00000 -0.00001 -0.00001 3.11788 D7 -3.12823 0.00020 0.00001 0.00019 0.00019 -3.12804 D8 -1.05989 0.00017 0.00000 -0.00004 -0.00004 -1.05993 D9 1.01758 -0.00037 0.00000 -0.00001 -0.00001 1.01757 D10 0.39939 0.00199 0.00000 0.00000 0.00000 0.39939 D11 -1.73914 0.00095 -0.00001 -0.00010 -0.00011 -1.73925 D12 2.51866 0.00098 -0.00001 0.00005 0.00004 2.51870 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.992177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5189 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0986 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4305 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7121 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5863 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5153 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4307 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0783 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4265 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.7677 -DE/DX = 0.0008 ! ! A8 A(1,5,7) 110.6386 -DE/DX = -0.0008 ! ! A9 A(1,5,8) 112.6083 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.5244 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.6508 -DE/DX = 0.0 ! ! A12 A(7,5,8) 106.4828 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.5154 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.5997 -DE/DX = 0.0002 ! ! D2 D(2,1,5,7) 179.1069 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) -61.863 -DE/DX = -0.0004 ! ! D4 D(3,1,5,6) -58.8957 -DE/DX = 0.0002 ! ! D5 D(3,1,5,7) 59.6116 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) 178.6416 -DE/DX = -0.0004 ! ! D7 D(4,1,5,6) -179.2343 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) -60.727 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 58.3031 -DE/DX = -0.0004 ! ! D10 D(1,5,8,9) 22.8831 -DE/DX = 0.002 ! ! D11 D(6,5,8,9) -99.6453 -DE/DX = 0.0009 ! ! D12 D(7,5,8,9) 144.3087 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02276884 RMS(Int)= 0.02131954 Iteration 2 RMS(Cart)= 0.00061281 RMS(Int)= 0.02130673 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.02130673 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02130673 Iteration 1 RMS(Cart)= 0.01119227 RMS(Int)= 0.01048095 Iteration 2 RMS(Cart)= 0.00550924 RMS(Int)= 0.01171526 Iteration 3 RMS(Cart)= 0.00271067 RMS(Int)= 0.01307336 Iteration 4 RMS(Cart)= 0.00133376 RMS(Int)= 0.01386972 Iteration 5 RMS(Cart)= 0.00065631 RMS(Int)= 0.01428679 Iteration 6 RMS(Cart)= 0.00032297 RMS(Int)= 0.01449752 Iteration 7 RMS(Cart)= 0.00015894 RMS(Int)= 0.01460249 Iteration 8 RMS(Cart)= 0.00007822 RMS(Int)= 0.01465445 Iteration 9 RMS(Cart)= 0.00003849 RMS(Int)= 0.01468009 Iteration 10 RMS(Cart)= 0.00001894 RMS(Int)= 0.01469272 Iteration 11 RMS(Cart)= 0.00000932 RMS(Int)= 0.01469895 Iteration 12 RMS(Cart)= 0.00000459 RMS(Int)= 0.01470201 Iteration 13 RMS(Cart)= 0.00000226 RMS(Int)= 0.01470352 Iteration 14 RMS(Cart)= 0.00000111 RMS(Int)= 0.01470426 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.01470462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006539 0.052763 0.006515 2 1 0 -0.413420 0.969252 0.434547 3 1 0 -0.356223 -0.789426 0.602412 4 1 0 -0.368901 -0.058935 -1.014344 5 6 0 1.524397 0.110453 0.010063 6 1 0 1.814244 0.224130 1.063781 7 1 0 2.019802 -0.785612 -0.374816 8 8 0 2.029030 1.209760 -0.753650 9 1 0 1.282533 1.801614 -0.941509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095230 0.000000 3 H 1.093605 1.767597 0.000000 4 H 1.093428 1.777198 1.774169 0.000000 5 C 1.518958 2.161680 2.167347 2.159324 0.000000 6 H 2.101184 2.431796 2.439485 3.027351 1.098751 7 H 2.213936 3.107279 2.569140 2.577394 1.093841 8 O 2.450910 2.726759 3.394861 2.725366 1.430521 9 H 2.363342 2.337223 3.432594 2.488811 1.955509 6 7 8 9 6 H 0.000000 7 H 1.769575 0.000000 8 O 2.078618 2.031037 0.000000 9 H 2.606215 2.749262 0.970999 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 1.197673 -0.236118 -0.017259 2 1 0 1.245388 -0.908345 0.846085 3 1 0 2.075979 0.414469 0.018631 4 1 0 1.249232 -0.836498 -0.929656 5 6 0 -0.085284 0.576564 0.011090 6 1 0 -0.056857 1.142628 0.952375 7 1 0 -0.191894 1.296727 -0.805297 8 8 0 -1.253195 -0.248746 -0.024103 9 1 0 -0.970618 -1.161693 0.147699 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8787447 9.3847567 8.1016126 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 81.6843217890 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) = -154.070560047 A.U. after 11 cycles Convg = 0.5128D-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 = 0.1626893913D-01 E2= -0.5387511968D-01 alpha-beta T2 = 0.1019582995D+00 E2= -0.3352068117D+00 beta-beta T2 = 0.1626893913D-01 E2= -0.5387511968D-01 ANorm= 0.1065127306D+01 E2 = -0.4429570511D+00 EUMP2 = -0.15451351709806D+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=3.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.39D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.72D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.87D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-05 Max=1.94D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.71D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.33D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-08 Max=4.82D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=8.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-09 Max=2.02D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-10 Max=2.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.84D-11 Max=2.11D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193698 -0.006414059 -0.007812219 2 1 0.001732194 -0.000106230 -0.000009032 3 1 -0.000129008 -0.000061248 -0.000276357 4 1 -0.001660560 -0.000256699 -0.000229576 5 6 -0.000956802 0.008683775 0.010993670 6 1 0.006377717 0.000083844 -0.000885696 7 1 -0.005723025 -0.001983881 -0.000690121 8 8 -0.000860833 -0.000504504 -0.002544397 9 1 0.001414014 0.000559002 0.001453728 ------------------------------------------------------------------- Cartesian Forces: Max 0.010993670 RMS 0.003829244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009502875 RMS 0.002928743 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 --- 0.00500 0.04408 0.05466 0.05746 0.06053 Eigenvalues --- 0.11477 0.12310 0.15352 0.15637 0.16585 Eigenvalues --- 0.18741 0.22351 0.31233 0.34076 0.34425 Eigenvalues --- 0.34628 0.35316 0.36338 0.43212 0.53142 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92238426D-03 EMin= 5.00407526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03102824 RMS(Int)= 0.00103232 Iteration 2 RMS(Cart)= 0.00090278 RMS(Int)= 0.00050909 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00050909 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06968 -0.00076 0.00000 0.00057 0.00057 2.07026 R2 2.06661 -0.00006 0.00000 -0.00136 -0.00136 2.06525 R3 2.06628 0.00081 0.00000 -0.00027 -0.00027 2.06601 R4 2.87042 0.00053 0.00000 0.00172 0.00172 2.87214 R5 2.07634 0.00084 0.00000 -0.00101 -0.00101 2.07533 R6 2.06706 -0.00072 0.00000 0.00230 0.00230 2.06937 R7 2.70329 0.00082 0.00000 0.00058 0.00058 2.70388 R8 1.83492 -0.00103 0.00000 -0.00144 -0.00144 1.83349 A1 1.87998 0.00085 0.00000 0.00257 0.00257 1.88255 A2 1.89515 0.00011 0.00000 0.00054 0.00054 1.89570 A3 1.92887 -0.00273 0.00000 -0.00099 -0.00099 1.92788 A4 1.89248 -0.00105 0.00000 -0.00258 -0.00258 1.88990 A5 1.93847 0.00023 0.00000 -0.00352 -0.00351 1.93496 A6 1.92748 0.00256 0.00000 0.00397 0.00397 1.93146 A7 1.84396 0.00885 0.00000 0.06883 0.06904 1.91300 A8 2.00495 -0.00950 0.00000 -0.07724 -0.07677 1.92818 A9 1.96107 0.00154 0.00000 0.00925 0.00829 1.96936 A10 1.87834 -0.00046 0.00000 -0.00298 -0.00157 1.87677 A11 1.91710 -0.00385 0.00000 -0.01072 -0.01202 1.90508 A12 1.85658 0.00319 0.00000 0.01292 0.01216 1.86874 A13 1.87600 0.00089 0.00000 0.00594 0.00594 1.88194 D1 1.04227 0.00035 0.00000 0.01425 0.01502 1.05728 D2 3.10964 0.00038 0.00000 0.01328 0.01266 3.12230 D3 -1.04799 -0.00143 0.00000 -0.02152 -0.02167 -1.06966 D4 -1.04325 0.00093 0.00000 0.01395 0.01472 -1.02853 D5 1.02412 0.00095 0.00000 0.01298 0.01236 1.03649 D6 -3.13351 -0.00086 0.00000 -0.02181 -0.02197 3.12771 D7 3.13964 0.00039 0.00000 0.01687 0.01764 -3.12590 D8 -1.07617 0.00041 0.00000 0.01590 0.01528 -1.06089 D9 1.04939 -0.00140 0.00000 -0.01890 -0.01905 1.03034 D10 0.22486 0.00710 0.00000 0.00000 -0.00001 0.22485 D11 -1.82232 -0.00237 0.00000 -0.08449 -0.08422 -1.90655 D12 2.43285 -0.00163 0.00000 -0.08264 -0.08286 2.34999 Item Value Threshold Converged? Maximum Force 0.006493 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.112757 0.001800 NO RMS Displacement 0.030953 0.001200 NO Predicted change in Energy=-9.815766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004309 0.049870 0.005086 2 1 0 -0.433685 0.959476 0.430490 3 1 0 -0.351540 -0.800064 0.592777 4 1 0 -0.358466 -0.065849 -1.019745 5 6 0 1.521916 0.128577 0.031169 6 1 0 1.867979 0.228338 1.068652 7 1 0 1.960133 -0.788679 -0.375973 8 8 0 2.034824 1.218077 -0.741611 9 1 0 1.292530 1.804255 -0.957844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095532 0.000000 3 H 1.092884 1.768916 0.000000 4 H 1.093287 1.777676 1.771820 0.000000 5 C 1.519870 2.161996 2.165090 2.162882 0.000000 6 H 2.153204 2.497894 2.492053 3.066758 1.098218 7 H 2.161855 3.071937 2.506479 2.512534 1.095061 8 O 2.458710 2.744856 3.398266 2.730140 1.430829 9 H 2.380045 2.370853 3.448169 2.495378 1.959250 6 7 8 9 6 H 0.000000 7 H 1.769112 0.000000 8 O 2.069896 2.041161 0.000000 9 H 2.630844 2.739996 0.970238 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 1.201353 -0.237129 -0.010320 2 1 0 1.256955 -0.894921 0.863984 3 1 0 2.075179 0.418996 0.007715 4 1 0 1.252397 -0.851583 -0.913157 5 6 0 -0.084421 0.572896 0.015193 6 1 0 -0.110277 1.194819 0.919972 7 1 0 -0.131142 1.244709 -0.848313 8 8 0 -1.257296 -0.245628 -0.025507 9 1 0 -0.986333 -1.161597 0.144619 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0254763 9.3273860 8.0695774 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 81.6059020260 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) = -154.071730322 A.U. after 10 cycles Convg = 0.8068D-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 = 0.1625510640D-01 E2= -0.5384143214D-01 alpha-beta T2 = 0.1018982897D+00 E2= -0.3350821982D+00 beta-beta T2 = 0.1625510640D-01 E2= -0.5384143214D-01 ANorm= 0.1065086148D+01 E2 = -0.4427650624D+00 EUMP2 = -0.15451449538412D+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=3.26D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.50D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.26D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=1.93D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.67D-06 Max=3.17D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-07 Max=4.65D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.48D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-08 Max=4.64D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=8.54D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-09 Max=1.93D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.44D-10 Max=2.12D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.80D-11 Max=2.08D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705274 0.000138811 -0.000544296 2 1 0.000176969 -0.000393571 -0.000144287 3 1 -0.000317352 -0.000251802 0.000198330 4 1 0.000089374 -0.000070307 -0.000369072 5 6 -0.000428444 0.000686717 0.001530524 6 1 0.000163530 0.000080092 -0.000428300 7 1 -0.000259694 0.000104336 0.000208429 8 8 -0.000544792 -0.000779251 -0.001901313 9 1 0.000415135 0.000484974 0.001449985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901313 RMS 0.000659337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001486333 RMS 0.000441637 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= -9.78D-04 DEPred=-9.82D-04 R= 9.97D-01 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.5949D-01 4.9921D-01 Trust test= 9.97D-01 RLast= 1.66D-01 DXMaxT set to 5.11D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.04533 0.05514 0.05766 0.06066 Eigenvalues --- 0.11289 0.12180 0.15316 0.15510 0.16774 Eigenvalues --- 0.18792 0.22586 0.31289 0.34092 0.34430 Eigenvalues --- 0.34652 0.35288 0.36371 0.43196 0.53106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.74592306D-06 EMin= 5.00483412D-03 Quartic linear search produced a step of 0.02097. Iteration 1 RMS(Cart)= 0.00273774 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07026 -0.00045 0.00001 -0.00128 -0.00127 2.06899 R2 2.06525 0.00041 -0.00003 0.00096 0.00093 2.06619 R3 2.06601 0.00032 -0.00001 0.00091 0.00091 2.06692 R4 2.87214 -0.00061 0.00004 -0.00194 -0.00191 2.87023 R5 2.07533 -0.00035 -0.00002 -0.00089 -0.00091 2.07442 R6 2.06937 -0.00027 0.00005 -0.00067 -0.00062 2.06874 R7 2.70388 -0.00003 0.00001 -0.00005 -0.00004 2.70384 R8 1.83349 -0.00035 -0.00003 -0.00052 -0.00055 1.83294 A1 1.88255 -0.00013 0.00005 -0.00044 -0.00039 1.88216 A2 1.89570 0.00013 0.00001 0.00055 0.00056 1.89626 A3 1.92788 0.00001 -0.00002 0.00016 0.00014 1.92802 A4 1.88990 0.00000 -0.00005 -0.00005 -0.00010 1.88980 A5 1.93496 0.00034 -0.00007 0.00250 0.00243 1.93739 A6 1.93146 -0.00036 0.00008 -0.00270 -0.00261 1.92885 A7 1.91300 0.00100 0.00145 0.00177 0.00322 1.91622 A8 1.92818 -0.00071 -0.00161 0.00011 -0.00149 1.92669 A9 1.96936 -0.00040 0.00017 -0.00202 -0.00187 1.96750 A10 1.87677 -0.00009 -0.00003 -0.00008 -0.00009 1.87669 A11 1.90508 -0.00016 -0.00025 -0.00159 -0.00186 1.90322 A12 1.86874 0.00036 0.00026 0.00185 0.00209 1.87083 A13 1.88194 -0.00031 0.00012 -0.00183 -0.00170 1.88024 D1 1.05728 0.00010 0.00031 0.00086 0.00119 1.05848 D2 3.12230 0.00017 0.00027 0.00191 0.00217 3.12447 D3 -1.06966 -0.00013 -0.00045 0.00300 0.00254 -1.06711 D4 -1.02853 0.00004 0.00031 -0.00030 0.00002 -1.02851 D5 1.03649 0.00011 0.00026 0.00075 0.00100 1.03748 D6 3.12771 -0.00020 -0.00046 0.00184 0.00137 3.12908 D7 -3.12590 0.00004 0.00037 -0.00010 0.00028 -3.12562 D8 -1.06089 0.00012 0.00032 0.00095 0.00126 -1.05963 D9 1.03034 -0.00019 -0.00040 0.00203 0.00163 1.03197 D10 0.22485 0.00149 0.00000 0.00000 0.00000 0.22485 D11 -1.90655 0.00060 -0.00177 0.00024 -0.00152 -1.90807 D12 2.34999 0.00060 -0.00174 0.00015 -0.00159 2.34840 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.007042 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-4.770516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005337 0.050228 0.005285 2 1 0 -0.432174 0.960248 0.428572 3 1 0 -0.353720 -0.798848 0.593183 4 1 0 -0.354740 -0.066320 -1.020916 5 6 0 1.521968 0.128152 0.031604 6 1 0 1.871068 0.228496 1.067501 7 1 0 1.958183 -0.789524 -0.375859 8 8 0 2.032995 1.218604 -0.741040 9 1 0 1.289082 1.802964 -0.955331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094862 0.000000 3 H 1.093379 1.768523 0.000000 4 H 1.093768 1.777879 1.772545 0.000000 5 C 1.518860 2.160703 2.166311 2.160475 0.000000 6 H 2.154307 2.499723 2.496016 3.066370 1.097735 7 H 2.159644 3.069628 2.506795 2.507735 1.094732 8 O 2.456319 2.740766 3.398040 2.725920 1.430809 9 H 2.375472 2.363912 3.444723 2.490115 1.957874 6 7 8 9 6 H 0.000000 7 H 1.768401 0.000000 8 O 2.068177 2.042434 0.000000 9 H 2.628594 2.739430 0.969950 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 1.200021 -0.237176 -0.009908 2 1 0 1.253706 -0.896449 0.862560 3 1 0 2.076472 0.416223 0.009554 4 1 0 1.248891 -0.849787 -0.914699 5 6 0 -0.084110 0.573571 0.015254 6 1 0 -0.113294 1.195610 0.919266 7 1 0 -0.128375 1.244843 -0.848385 8 8 0 -1.256232 -0.245985 -0.025643 9 1 0 -0.983012 -1.160924 0.144770 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0036357 9.3446880 8.0811033 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 81.6400418096 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) = -154.071747249 A.U. after 9 cycles Convg = 0.2107D-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 = 0.1625359054D-01 E2= -0.5384470520D-01 alpha-beta T2 = 0.1018716596D+00 E2= -0.3350639380D+00 beta-beta T2 = 0.1625359054D-01 E2= -0.5384470520D-01 ANorm= 0.1065072223D+01 E2 = -0.4427533485D+00 EUMP2 = -0.15451450059713D+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=3.26D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.49D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=1.94D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.67D-06 Max=3.16D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.60D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.12D-08 Max=4.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=8.45D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.92D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.41D-10 Max=2.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.78D-11 Max=2.08D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159870 -0.000479223 -0.000778759 2 1 -0.000047309 -0.000014036 0.000001325 3 1 -0.000087125 -0.000037009 0.000011608 4 1 0.000019197 -0.000010123 -0.000017957 5 6 -0.000076219 0.000797468 0.001547092 6 1 0.000020409 -0.000035379 -0.000059321 7 1 0.000030277 0.000035476 0.000018586 8 8 -0.000322806 -0.001007573 -0.001989139 9 1 0.000303705 0.000750400 0.001266566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989139 RMS 0.000645571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001337702 RMS 0.000331139 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= -5.21D-06 DEPred=-4.77D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.5949D-01 2.5661D-02 Trust test= 1.09D+00 RLast= 8.55D-03 DXMaxT set to 5.11D-01 Eigenvalues --- 0.00502 0.04435 0.05488 0.05734 0.06051 Eigenvalues --- 0.11339 0.11935 0.14987 0.15685 0.16603 Eigenvalues --- 0.18731 0.21635 0.31991 0.34197 0.34321 Eigenvalues --- 0.34506 0.35414 0.36414 0.43604 0.52594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.25784767D-07. DIIS coeffs: 1.09827 -0.09827 Iteration 1 RMS(Cart)= 0.00064899 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06899 0.00001 -0.00012 0.00010 -0.00002 2.06897 R2 2.06619 0.00006 0.00009 0.00009 0.00019 2.06637 R3 2.06692 0.00001 0.00009 -0.00001 0.00008 2.06700 R4 2.87023 0.00000 -0.00019 0.00011 -0.00008 2.87015 R5 2.07442 -0.00005 -0.00009 -0.00011 -0.00020 2.07422 R6 2.06874 -0.00002 -0.00006 -0.00003 -0.00009 2.06865 R7 2.70384 0.00019 0.00000 0.00053 0.00053 2.70436 R8 1.83294 -0.00006 -0.00005 -0.00006 -0.00011 1.83283 A1 1.88216 -0.00006 -0.00004 -0.00023 -0.00026 1.88189 A2 1.89626 -0.00001 0.00005 -0.00013 -0.00007 1.89618 A3 1.92802 0.00006 0.00001 0.00043 0.00045 1.92847 A4 1.88980 -0.00003 -0.00001 -0.00030 -0.00031 1.88949 A5 1.93739 0.00010 0.00024 0.00062 0.00086 1.93824 A6 1.92885 -0.00007 -0.00026 -0.00042 -0.00068 1.92817 A7 1.91622 0.00061 0.00032 0.00046 0.00078 1.91700 A8 1.92669 -0.00050 -0.00015 0.00043 0.00028 1.92697 A9 1.96750 -0.00010 -0.00018 -0.00052 -0.00071 1.96679 A10 1.87669 -0.00005 -0.00001 -0.00026 -0.00027 1.87641 A11 1.90322 0.00001 -0.00018 0.00027 0.00009 1.90331 A12 1.87083 0.00002 0.00021 -0.00038 -0.00017 1.87066 A13 1.88024 0.00003 -0.00017 0.00028 0.00012 1.88035 D1 1.05848 0.00013 0.00012 -0.00015 -0.00004 1.05844 D2 3.12447 0.00015 0.00021 0.00007 0.00028 3.12475 D3 -1.06711 -0.00025 0.00025 -0.00047 -0.00022 -1.06733 D4 -1.02851 0.00011 0.00000 -0.00056 -0.00055 -1.02907 D5 1.03748 0.00012 0.00010 -0.00033 -0.00024 1.03725 D6 3.12908 -0.00027 0.00013 -0.00087 -0.00074 3.12835 D7 -3.12562 0.00012 0.00003 -0.00030 -0.00027 -3.12590 D8 -1.05963 0.00014 0.00012 -0.00008 0.00004 -1.05959 D9 1.03197 -0.00026 0.00016 -0.00062 -0.00046 1.03151 D10 0.22485 0.00134 0.00000 0.00000 0.00000 0.22485 D11 -1.90807 0.00062 -0.00015 -0.00043 -0.00058 -1.90865 D12 2.34840 0.00066 -0.00016 -0.00005 -0.00021 2.34819 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.679501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005479 0.050348 0.005530 2 1 0 -0.432329 0.960269 0.428692 3 1 0 -0.354676 -0.798808 0.592826 4 1 0 -0.353872 -0.065892 -1.021003 5 6 0 1.522084 0.127976 0.031954 6 1 0 1.871906 0.228309 1.067498 7 1 0 1.958409 -0.789520 -0.375667 8 8 0 2.032543 1.218629 -0.741298 9 1 0 1.288456 1.802687 -0.955532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094851 0.000000 3 H 1.093477 1.768423 0.000000 4 H 1.093808 1.777857 1.772459 0.000000 5 C 1.518820 2.160983 2.166964 2.159980 0.000000 6 H 2.154761 2.500668 2.497589 3.066346 1.097631 7 H 2.159774 3.069916 2.507673 2.507337 1.094683 8 O 2.455936 2.740661 3.398345 2.724556 1.431087 9 H 2.374945 2.363651 3.444571 2.488597 1.958154 6 7 8 9 6 H 0.000000 7 H 1.768101 0.000000 8 O 2.068400 2.042510 0.000000 9 H 2.629016 2.739456 0.969889 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 1.199812 -0.237198 -0.009838 2 1 0 1.253815 -0.896492 0.862580 3 1 0 2.077117 0.415243 0.008855 4 1 0 1.247609 -0.849926 -0.914657 5 6 0 -0.084018 0.573951 0.015323 6 1 0 -0.113670 1.196388 0.918919 7 1 0 -0.128565 1.244950 -0.848453 8 8 0 -1.256057 -0.246208 -0.025617 9 1 0 -0.982620 -1.161019 0.144785 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9845943 9.3472042 8.0817563 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 81.6386039465 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) = -154.071743630 A.U. after 7 cycles Convg = 0.5103D-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 = 0.1625406635D-01 E2= -0.5384477485D-01 alpha-beta T2 = 0.1018753537D+00 E2= -0.3350676963D+00 beta-beta T2 = 0.1625406635D-01 E2= -0.5384477485D-01 ANorm= 0.1065074404D+01 E2 = -0.4427572460D+00 EUMP2 = -0.15451450087579D+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=3.26D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.49D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=1.94D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.67D-06 Max=3.16D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.57D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.12D-08 Max=4.55D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=8.44D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.60D-09 Max=1.92D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.41D-10 Max=2.14D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.78D-11 Max=2.08D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069421 -0.000595439 -0.000795980 2 1 -0.000003991 0.000010003 0.000004346 3 1 -0.000006292 -0.000002050 -0.000005368 4 1 0.000001010 0.000001189 0.000007704 5 6 -0.000055677 0.000953183 0.001397755 6 1 -0.000003600 0.000012956 0.000003731 7 1 0.000007476 0.000003087 -0.000008919 8 8 -0.000253749 -0.001151110 -0.001872864 9 1 0.000245403 0.000768182 0.001269595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872864 RMS 0.000638812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001329307 RMS 0.000324754 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 6 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-07 DEPred=-2.68D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.23D-03 DXMaxT set to 5.11D-01 Eigenvalues --- 0.00499 0.04581 0.05378 0.05713 0.06007 Eigenvalues --- 0.10941 0.11811 0.14721 0.15790 0.16661 Eigenvalues --- 0.18553 0.22787 0.32179 0.34292 0.34306 Eigenvalues --- 0.34486 0.35352 0.36718 0.42567 0.52374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.15936133D-07. DIIS coeffs: 1.03721 -0.03729 0.00008 Iteration 1 RMS(Cart)= 0.00013223 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06897 0.00001 0.00000 0.00003 0.00003 2.06900 R2 2.06637 0.00000 0.00001 -0.00001 0.00000 2.06637 R3 2.06700 -0.00001 0.00000 -0.00002 -0.00002 2.06698 R4 2.87015 -0.00002 0.00000 -0.00006 -0.00007 2.87009 R5 2.07422 0.00000 -0.00001 0.00001 0.00001 2.07423 R6 2.06865 0.00000 0.00000 0.00001 0.00000 2.06866 R7 2.70436 0.00003 0.00002 0.00010 0.00011 2.70448 R8 1.83283 -0.00001 0.00000 0.00000 -0.00001 1.83282 A1 1.88189 0.00000 -0.00001 0.00001 0.00000 1.88189 A2 1.89618 0.00000 0.00000 -0.00001 -0.00001 1.89617 A3 1.92847 0.00000 0.00002 -0.00006 -0.00004 1.92843 A4 1.88949 -0.00001 -0.00001 -0.00003 -0.00004 1.88944 A5 1.93824 0.00001 0.00003 0.00008 0.00012 1.93836 A6 1.92817 0.00000 -0.00003 0.00000 -0.00002 1.92814 A7 1.91700 0.00054 0.00003 -0.00004 -0.00002 1.91698 A8 1.92697 -0.00055 0.00001 0.00010 0.00011 1.92708 A9 1.96679 0.00002 -0.00003 0.00001 -0.00001 1.96678 A10 1.87641 0.00000 -0.00001 0.00010 0.00009 1.87650 A11 1.90331 -0.00003 0.00000 -0.00008 -0.00008 1.90323 A12 1.87066 0.00000 -0.00001 -0.00008 -0.00009 1.87057 A13 1.88035 -0.00002 0.00000 -0.00014 -0.00014 1.88022 D1 1.05844 0.00012 0.00000 -0.00030 -0.00030 1.05814 D2 3.12475 0.00012 0.00001 -0.00015 -0.00014 3.12462 D3 -1.06733 -0.00024 -0.00001 -0.00017 -0.00018 -1.06751 D4 -1.02907 0.00012 -0.00002 -0.00033 -0.00035 -1.02941 D5 1.03725 0.00012 -0.00001 -0.00018 -0.00019 1.03706 D6 3.12835 -0.00025 -0.00003 -0.00020 -0.00023 3.12812 D7 -3.12590 0.00012 -0.00001 -0.00034 -0.00035 -3.12625 D8 -1.05959 0.00012 0.00000 -0.00019 -0.00019 -1.05978 D9 1.03151 -0.00025 -0.00002 -0.00022 -0.00023 1.03128 D10 0.22485 0.00133 0.00000 0.00000 0.00000 0.22485 D11 -1.90865 0.00064 -0.00002 0.00011 0.00009 -1.90856 D12 2.34819 0.00065 -0.00001 0.00008 0.00007 2.34826 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-9.777153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4311 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8245 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6434 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4931 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2596 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0531 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4758 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8358 -DE/DX = 0.0005 ! ! A8 A(1,5,7) 110.4071 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 112.6887 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5107 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.0514 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.1808 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.7364 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6442 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 179.0352 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -61.1536 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) -58.9612 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 59.4298 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 179.241 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -179.1008 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -60.7098 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 59.1014 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 12.8832 -DE/DX = 0.0013 ! ! D11 D(6,5,8,9) -109.3575 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) 134.5414 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242686 RMS(Int)= 0.02132120 Iteration 2 RMS(Cart)= 0.00061092 RMS(Int)= 0.02130851 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.02130851 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02130851 Iteration 1 RMS(Cart)= 0.01102563 RMS(Int)= 0.01048455 Iteration 2 RMS(Cart)= 0.00542732 RMS(Int)= 0.01172042 Iteration 3 RMS(Cart)= 0.00267102 RMS(Int)= 0.01307933 Iteration 4 RMS(Cart)= 0.00131471 RMS(Int)= 0.01387632 Iteration 5 RMS(Cart)= 0.00064719 RMS(Int)= 0.01429387 Iteration 6 RMS(Cart)= 0.00031862 RMS(Int)= 0.01450493 Iteration 7 RMS(Cart)= 0.00015687 RMS(Int)= 0.01461011 Iteration 8 RMS(Cart)= 0.00007723 RMS(Int)= 0.01466219 Iteration 9 RMS(Cart)= 0.00003802 RMS(Int)= 0.01468791 Iteration 10 RMS(Cart)= 0.00001872 RMS(Int)= 0.01470058 Iteration 11 RMS(Cart)= 0.00000922 RMS(Int)= 0.01470683 Iteration 12 RMS(Cart)= 0.00000454 RMS(Int)= 0.01470991 Iteration 13 RMS(Cart)= 0.00000223 RMS(Int)= 0.01471142 Iteration 14 RMS(Cart)= 0.00000110 RMS(Int)= 0.01471217 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.01471253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007715 0.057731 0.012273 2 1 0 -0.412219 0.965061 0.458610 3 1 0 -0.355468 -0.797729 0.588463 4 1 0 -0.367296 -0.034342 -1.011128 5 6 0 1.525414 0.115365 0.018790 6 1 0 1.814612 0.206590 1.073865 7 1 0 2.017362 -0.776053 -0.383718 8 8 0 2.033607 1.239046 -0.707529 9 1 0 1.274274 1.758331 -1.016625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094901 0.000000 3 H 1.093485 1.768476 0.000000 4 H 1.093828 1.777908 1.772453 0.000000 5 C 1.518807 2.160983 2.167022 2.159976 0.000000 6 H 2.100955 2.431582 2.439983 3.027534 1.097789 7 H 2.211490 3.105456 2.564357 2.574951 1.094829 8 O 2.453132 2.723419 3.396428 2.734597 1.431244 9 H 2.356871 2.376942 3.430132 2.430732 1.958186 6 7 8 9 6 H 0.000000 7 H 1.769532 0.000000 8 O 2.070577 2.041015 0.000000 9 H 2.658949 2.715852 0.970455 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 1.197904 -0.236500 -0.009876 2 1 0 1.243726 -0.889941 0.867463 3 1 0 2.076014 0.414783 0.011600 4 1 0 1.252276 -0.855466 -0.910090 5 6 0 -0.084926 0.576544 -0.000842 6 1 0 -0.058515 1.162670 0.927005 7 1 0 -0.185139 1.279584 -0.834114 8 8 0 -1.255197 -0.247419 -0.004065 9 1 0 -0.964655 -1.172538 0.034970 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9108770 9.3773707 8.0898454 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 81.6673934217 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) = -154.070332756 A.U. after 11 cycles Convg = 0.5357D-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 = 0.1626016879D-01 E2= -0.5385978152D-01 alpha-beta T2 = 0.1019244693D+00 E2= -0.3351539098D+00 beta-beta T2 = 0.1626016879D-01 E2= -0.5385978152D-01 ANorm= 0.1065103191D+01 E2 = -0.4428734729D+00 EUMP2 = -0.15451320622868D+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=3.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.45D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.43D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=1.99D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.64D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.12D-07 Max=4.75D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.69D-07 Max=1.62D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.58D-08 Max=3.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=5.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.61D-10 Max=2.36D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.22D-11 Max=2.59D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187653 -0.005579957 -0.007458889 2 1 0.001741663 -0.000117405 -0.000112650 3 1 -0.000087793 -0.000127163 -0.000286678 4 1 -0.001693414 -0.000227504 -0.000242624 5 6 -0.000848904 0.007664023 0.010373772 6 1 0.006462577 0.000189125 -0.001047283 7 1 -0.005778793 -0.001974707 -0.000710940 8 8 -0.000433346 0.000038495 -0.001248507 9 1 0.000825662 0.000135093 0.000733800 ------------------------------------------------------------------- Cartesian Forces: Max 0.010373772 RMS 0.003567895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009042756 RMS 0.002812644 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 --- 0.00499 0.04504 0.05378 0.05680 0.06069 Eigenvalues --- 0.10928 0.11822 0.14715 0.15812 0.16663 Eigenvalues --- 0.18564 0.22564 0.32181 0.34292 0.34306 Eigenvalues --- 0.34486 0.35358 0.36719 0.42551 0.52373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93320935D-03 EMin= 4.99289312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03092036 RMS(Int)= 0.00103653 Iteration 2 RMS(Cart)= 0.00091004 RMS(Int)= 0.00050339 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00050339 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06906 -0.00081 0.00000 -0.00012 -0.00012 2.06895 R2 2.06639 -0.00002 0.00000 -0.00029 -0.00029 2.06610 R3 2.06704 0.00083 0.00000 0.00022 0.00022 2.06726 R4 2.87013 0.00049 0.00000 -0.00087 -0.00087 2.86926 R5 2.07452 0.00071 0.00000 -0.00229 -0.00229 2.07223 R6 2.06893 -0.00073 0.00000 0.00164 0.00164 2.07057 R7 2.70466 0.00054 0.00000 0.00246 0.00246 2.70712 R8 1.83389 -0.00081 0.00000 -0.00167 -0.00167 1.83222 A1 1.88190 0.00091 0.00000 0.00265 0.00265 1.88456 A2 1.89617 0.00006 0.00000 0.00032 0.00032 1.89649 A3 1.92843 -0.00270 0.00000 -0.00108 -0.00108 1.92735 A4 1.88944 -0.00104 0.00000 -0.00346 -0.00346 1.88598 A5 1.93833 0.00015 0.00000 0.00065 0.00065 1.93898 A6 1.92816 0.00260 0.00000 0.00092 0.00092 1.92907 A7 1.84473 0.00871 0.00000 0.07212 0.07249 1.91722 A8 2.00043 -0.00904 0.00000 -0.07505 -0.07462 1.92580 A9 1.96322 0.00108 0.00000 0.00407 0.00315 1.96637 A10 1.87824 -0.00049 0.00000 -0.00115 0.00031 1.87855 A11 1.90599 -0.00383 0.00000 -0.01394 -0.01500 1.89099 A12 1.86829 0.00345 0.00000 0.01500 0.01406 1.88235 A13 1.87960 0.00052 0.00000 0.00148 0.00148 1.88108 D1 1.04282 0.00023 0.00000 0.01060 0.01132 1.05414 D2 3.10803 0.00036 0.00000 0.01515 0.01447 3.12250 D3 -1.03560 -0.00121 0.00000 -0.02014 -0.02017 -1.05577 D4 -1.04474 0.00076 0.00000 0.00757 0.00828 -1.03645 D5 1.02048 0.00089 0.00000 0.01212 0.01143 1.03191 D6 -3.12315 -0.00068 0.00000 -0.02318 -0.02321 3.13682 D7 -3.14156 0.00024 0.00000 0.01089 0.01160 -3.12996 D8 -1.07635 0.00037 0.00000 0.01544 0.01475 -1.06160 D9 1.06320 -0.00120 0.00000 -0.01986 -0.01989 1.04332 D10 0.05032 0.00618 0.00000 0.00000 0.00000 0.05032 D11 -1.99195 -0.00281 0.00000 -0.08282 -0.08256 -2.07451 D12 2.26263 -0.00213 0.00000 -0.08240 -0.08266 2.17997 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.111200 0.001800 NO RMS Displacement 0.030878 0.001200 NO Predicted change in Energy=-9.932215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007175 0.055605 0.011145 2 1 0 -0.429135 0.957088 0.453450 3 1 0 -0.355066 -0.807067 0.576793 4 1 0 -0.352033 -0.038484 -1.017850 5 6 0 1.523347 0.131133 0.040992 6 1 0 1.871718 0.213216 1.077518 7 1 0 1.958518 -0.780104 -0.384243 8 8 0 2.035047 1.247635 -0.696421 9 1 0 1.278430 1.754979 -1.028384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094839 0.000000 3 H 1.093333 1.770012 0.000000 4 H 1.093945 1.778154 1.770202 0.000000 5 C 1.518346 2.159748 2.166964 2.160316 0.000000 6 H 2.153721 2.497345 2.500054 3.065777 1.096579 7 H 2.159278 3.069276 2.505391 2.508008 1.095697 8 O 2.456390 2.734742 3.399340 2.730489 1.432548 9 H 2.363173 2.397549 3.436420 2.423847 1.959701 6 7 8 9 6 H 0.000000 7 H 1.769453 0.000000 8 O 2.059990 2.053056 0.000000 9 H 2.676536 2.702607 0.969570 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 1.199091 -0.237237 -0.002653 2 1 0 1.250358 -0.876869 0.884429 3 1 0 2.077425 0.413840 -0.000429 4 1 0 1.248231 -0.869943 -0.893711 5 6 0 -0.083510 0.575335 0.003287 6 1 0 -0.115728 1.213692 0.894325 7 1 0 -0.124247 1.229118 -0.875040 8 8 0 -1.257282 -0.245865 -0.005735 9 1 0 -0.971277 -1.171503 0.032507 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9594703 9.3529434 8.0769423 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 81.6305095380 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) = -154.071457945 A.U. after 10 cycles Convg = 0.7712D-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 = 0.1625246139D-01 E2= -0.5384053191D-01 alpha-beta T2 = 0.1018760340D+00 E2= -0.3350677655D+00 beta-beta T2 = 0.1625246139D-01 E2= -0.5384053191D-01 ANorm= 0.1065073217D+01 E2 = -0.4427488293D+00 EUMP2 = -0.15451420677422D+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=3.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.53D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.58D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=2.01D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.62D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.09D-07 Max=4.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-07 Max=1.60D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.48D-08 Max=3.82D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=5.70D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.03D-09 Max=9.78D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.07D-10 Max=1.76D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.49D-11 Max=3.22D-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 -0.000224372 -0.000023231 -0.000180651 2 1 0.000076924 -0.000223707 -0.000110272 3 1 0.000012345 -0.000043213 0.000073648 4 1 -0.000051455 -0.000029691 -0.000201857 5 6 0.000197482 0.001021886 0.000343378 6 1 0.000291539 -0.000150123 -0.000150910 7 1 -0.000153135 -0.000085038 0.000106830 8 8 -0.000133520 -0.000750114 -0.000147756 9 1 -0.000015808 0.000283231 0.000267590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021886 RMS 0.000293846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000541765 RMS 0.000197397 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= -1.00D-03 DEPred=-9.93D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.5949D-01 4.9457D-01 Trust test= 1.01D+00 RLast= 1.65D-01 DXMaxT set to 5.11D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.04584 0.05381 0.05712 0.06005 Eigenvalues --- 0.10945 0.11703 0.14707 0.15815 0.16674 Eigenvalues --- 0.18521 0.22778 0.32176 0.34295 0.34307 Eigenvalues --- 0.34485 0.35331 0.36706 0.42604 0.52382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80269812D-06 EMin= 4.99112500D-03 Quartic linear search produced a step of 0.03756. Iteration 1 RMS(Cart)= 0.00201292 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001967 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06895 -0.00026 0.00000 -0.00071 -0.00071 2.06823 R2 2.06610 0.00007 -0.00001 0.00020 0.00019 2.06629 R3 2.06726 0.00021 0.00001 0.00056 0.00056 2.06782 R4 2.86926 0.00021 -0.00003 0.00078 0.00075 2.87000 R5 2.07223 -0.00006 -0.00009 -0.00018 -0.00026 2.07197 R6 2.07057 -0.00003 0.00006 0.00006 0.00012 2.07069 R7 2.70712 -0.00048 0.00009 -0.00162 -0.00152 2.70560 R8 1.83222 0.00007 -0.00006 0.00018 0.00012 1.83234 A1 1.88456 -0.00001 0.00010 -0.00009 0.00001 1.88457 A2 1.89649 0.00000 0.00001 0.00001 0.00002 1.89651 A3 1.92735 0.00005 -0.00004 0.00136 0.00132 1.92867 A4 1.88598 0.00004 -0.00013 0.00029 0.00016 1.88614 A5 1.93898 -0.00006 0.00002 -0.00099 -0.00097 1.93801 A6 1.92907 -0.00002 0.00003 -0.00058 -0.00054 1.92853 A7 1.91722 0.00049 0.00272 0.00009 0.00283 1.92005 A8 1.92580 -0.00043 -0.00280 -0.00048 -0.00327 1.92254 A9 1.96637 0.00009 0.00012 0.00108 0.00116 1.96753 A10 1.87855 -0.00012 0.00001 -0.00183 -0.00176 1.87679 A11 1.89099 -0.00017 -0.00056 0.00042 -0.00019 1.89080 A12 1.88235 0.00012 0.00053 0.00060 0.00109 1.88344 A13 1.88108 0.00011 0.00006 0.00092 0.00097 1.88205 D1 1.05414 0.00010 0.00043 0.00329 0.00374 1.05788 D2 3.12250 -0.00001 0.00054 0.00080 0.00132 3.12382 D3 -1.05577 -0.00009 -0.00076 0.00196 0.00120 -1.05457 D4 -1.03645 0.00011 0.00031 0.00315 0.00349 -1.03297 D5 1.03191 0.00001 0.00043 0.00066 0.00107 1.03298 D6 3.13682 -0.00008 -0.00087 0.00183 0.00095 3.13778 D7 -3.12996 0.00012 0.00044 0.00381 0.00428 -3.12569 D8 -1.06160 0.00001 0.00055 0.00133 0.00186 -1.05974 D9 1.04332 -0.00007 -0.00075 0.00249 0.00174 1.04506 D10 0.05032 0.00054 0.00000 0.00000 0.00000 0.05032 D11 -2.07451 -0.00002 -0.00310 -0.00111 -0.00420 -2.07871 D12 2.17997 0.00014 -0.00310 0.00050 -0.00261 2.17736 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.005295 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-2.739451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006670 0.055807 0.011245 2 1 0 -0.431437 0.956757 0.451920 3 1 0 -0.354185 -0.806849 0.577993 4 1 0 -0.351799 -0.040365 -1.018133 5 6 0 1.523187 0.132297 0.041288 6 1 0 1.874392 0.212133 1.076885 7 1 0 1.955716 -0.779991 -0.384550 8 8 0 2.035550 1.247986 -0.695327 9 1 0 1.279906 1.756224 -1.028320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 H 1.093433 1.769793 0.000000 4 H 1.094243 1.778103 1.770628 0.000000 5 C 1.518741 2.160765 2.166696 2.160500 0.000000 6 H 2.156017 2.502377 2.500754 3.067374 1.096439 7 H 2.157311 3.068301 2.502569 2.504616 1.095759 8 O 2.457008 2.736241 3.399195 2.731939 1.431741 9 H 2.365003 2.399781 3.437999 2.426994 1.959690 6 7 8 9 6 H 0.000000 7 H 1.768252 0.000000 8 O 2.059053 2.053204 0.000000 9 H 2.677595 2.702507 0.969633 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 1.199601 -0.237111 -0.002241 2 1 0 1.251912 -0.877911 0.883469 3 1 0 2.076854 0.415583 0.001137 4 1 0 1.249734 -0.868409 -0.894608 5 6 0 -0.083994 0.574631 0.003480 6 1 0 -0.118444 1.215875 0.892186 7 1 0 -0.121981 1.227099 -0.876027 8 8 0 -1.257390 -0.245698 -0.005760 9 1 0 -0.972596 -1.171774 0.032493 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9875083 9.3485170 8.0746552 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 81.6313197615 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) = -154.071489586 A.U. after 8 cycles Convg = 0.7314D-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 = 0.1624989771D-01 E2= -0.5383712494D-01 alpha-beta T2 = 0.1018607636D+00 E2= -0.3350457463D+00 beta-beta T2 = 0.1624989771D-01 E2= -0.5383712494D-01 ANorm= 0.1065063641D+01 E2 = -0.4427199962D+00 EUMP2 = -0.15451420958203D+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=3.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.53D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.71D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=1.99D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.61D-06 Max=3.19D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.08D-07 Max=4.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-07 Max=1.61D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.46D-08 Max=3.86D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=5.70D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.02D-09 Max=9.73D-09 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-10 Max=1.71D-09 LinEq1: Iter= 12 NonCon= 0 RMS=3.44D-11 Max=3.22D-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 0.000004619 -0.000149348 -0.000221836 2 1 0.000020399 0.000006870 0.000007488 3 1 -0.000008573 0.000007547 0.000007488 4 1 0.000022967 -0.000003026 0.000003042 5 6 -0.000033945 0.000361834 0.000273796 6 1 0.000023319 -0.000024680 0.000022003 7 1 0.000020315 -0.000020423 0.000002704 8 8 -0.000056735 -0.000367347 -0.000404327 9 1 0.000007633 0.000188572 0.000309641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404327 RMS 0.000162782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000324446 RMS 0.000083098 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= -2.81D-06 DEPred=-2.74D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.5949D-01 3.1854D-02 Trust test= 1.02D+00 RLast= 1.06D-02 DXMaxT set to 5.11D-01 Eigenvalues --- 0.00491 0.04568 0.05414 0.05706 0.05905 Eigenvalues --- 0.10866 0.11923 0.14779 0.15975 0.16745 Eigenvalues --- 0.18348 0.22866 0.32474 0.34192 0.34323 Eigenvalues --- 0.34440 0.35484 0.36868 0.41314 0.52407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.59046333D-08. DIIS coeffs: 1.03138 -0.03138 Iteration 1 RMS(Cart)= 0.00032423 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 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 2.06823 0.00000 -0.00002 0.00002 0.00000 2.06823 R2 2.06629 0.00000 0.00001 0.00000 0.00000 2.06629 R3 2.06782 -0.00001 0.00002 -0.00005 -0.00003 2.06779 R4 2.87000 -0.00003 0.00002 -0.00011 -0.00008 2.86992 R5 2.07197 0.00003 -0.00001 0.00009 0.00008 2.07205 R6 2.07069 0.00002 0.00000 0.00007 0.00008 2.07076 R7 2.70560 -0.00011 -0.00005 -0.00022 -0.00027 2.70533 R8 1.83234 -0.00001 0.00000 -0.00003 -0.00003 1.83232 A1 1.88457 0.00000 0.00000 0.00001 0.00001 1.88457 A2 1.89651 0.00003 0.00000 0.00013 0.00013 1.89664 A3 1.92867 -0.00003 0.00004 -0.00028 -0.00024 1.92844 A4 1.88614 0.00001 0.00001 0.00009 0.00010 1.88623 A5 1.93801 0.00002 -0.00003 0.00019 0.00016 1.93817 A6 1.92853 -0.00003 -0.00002 -0.00013 -0.00014 1.92839 A7 1.92005 0.00015 0.00009 0.00009 0.00018 1.92023 A8 1.92254 -0.00012 -0.00010 0.00013 0.00003 1.92256 A9 1.96753 -0.00004 0.00004 -0.00019 -0.00016 1.96737 A10 1.87679 -0.00002 -0.00006 -0.00018 -0.00023 1.87656 A11 1.89080 0.00001 -0.00001 0.00013 0.00012 1.89092 A12 1.88344 0.00002 0.00003 0.00001 0.00005 1.88349 A13 1.88205 -0.00001 0.00003 -0.00004 -0.00001 1.88204 D1 1.05788 0.00004 0.00012 0.00054 0.00066 1.05853 D2 3.12382 0.00003 0.00004 0.00046 0.00050 3.12432 D3 -1.05457 -0.00006 0.00004 0.00044 0.00048 -1.05409 D4 -1.03297 0.00004 0.00011 0.00059 0.00070 -1.03227 D5 1.03298 0.00003 0.00003 0.00051 0.00054 1.03352 D6 3.13778 -0.00006 0.00003 0.00049 0.00052 3.13829 D7 -3.12569 0.00003 0.00013 0.00043 0.00057 -3.12512 D8 -1.05974 0.00003 0.00006 0.00035 0.00041 -1.05933 D9 1.04506 -0.00006 0.00005 0.00033 0.00039 1.04544 D10 0.05032 0.00032 0.00000 0.00000 0.00000 0.05032 D11 -2.07871 0.00015 -0.00013 -0.00008 -0.00022 -2.07893 D12 2.17736 0.00016 -0.00008 0.00005 -0.00003 2.17733 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-4.503607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0958 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4317 -DE/DX = -0.0001 ! ! R8 R(8,9) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6622 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5047 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0678 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0399 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4966 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0108 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.1533 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 112.731 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5323 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.3349 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.9132 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.8335 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6118 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 178.9818 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -60.4222 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -59.1846 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.1854 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 179.7813 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) -179.0886 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.7186 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 59.8773 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) 2.8832 -DE/DX = 0.0003 ! ! D11 D(6,5,8,9) -119.1014 -DE/DX = 0.0001 ! ! D12 D(7,5,8,9) 124.7536 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02225843 RMS(Int)= 0.02132274 Iteration 2 RMS(Cart)= 0.00061014 RMS(Int)= 0.02131012 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.02131012 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02131012 Iteration 1 RMS(Cart)= 0.01094849 RMS(Int)= 0.01048808 Iteration 2 RMS(Cart)= 0.00539006 RMS(Int)= 0.01172565 Iteration 3 RMS(Cart)= 0.00265345 RMS(Int)= 0.01308530 Iteration 4 RMS(Cart)= 0.00130654 RMS(Int)= 0.01388285 Iteration 5 RMS(Cart)= 0.00064343 RMS(Int)= 0.01430083 Iteration 6 RMS(Cart)= 0.00031690 RMS(Int)= 0.01451220 Iteration 7 RMS(Cart)= 0.00015609 RMS(Int)= 0.01461758 Iteration 8 RMS(Cart)= 0.00007688 RMS(Int)= 0.01466978 Iteration 9 RMS(Cart)= 0.00003787 RMS(Int)= 0.01469557 Iteration 10 RMS(Cart)= 0.00001865 RMS(Int)= 0.01470828 Iteration 11 RMS(Cart)= 0.00000919 RMS(Int)= 0.01471455 Iteration 12 RMS(Cart)= 0.00000453 RMS(Int)= 0.01471764 Iteration 13 RMS(Cart)= 0.00000223 RMS(Int)= 0.01471916 Iteration 14 RMS(Cart)= 0.00000110 RMS(Int)= 0.01471991 Iteration 15 RMS(Cart)= 0.00000054 RMS(Int)= 0.01472028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006777 0.061212 0.019125 2 1 0 -0.414930 0.958262 0.483214 3 1 0 -0.354139 -0.808114 0.575564 4 1 0 -0.368564 -0.012203 -1.006124 5 6 0 1.524258 0.122042 0.026595 6 1 0 1.816011 0.192370 1.081364 7 1 0 2.013514 -0.763655 -0.394445 8 8 0 2.031911 1.270062 -0.661944 9 1 0 1.283161 1.714024 -1.090348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 H 1.093441 1.769833 0.000000 4 H 1.094260 1.778223 1.770711 0.000000 5 C 1.518718 2.160605 2.166779 2.160394 0.000000 6 H 2.102113 2.433407 2.442611 3.028501 1.096633 7 H 2.208719 3.103647 2.559038 2.571599 1.095950 8 O 2.454861 2.719492 3.397569 2.743163 1.431693 9 H 2.364714 2.435320 3.437614 2.390637 1.959616 6 7 8 9 6 H 0.000000 7 H 1.769465 0.000000 8 O 2.060863 2.051317 0.000000 9 H 2.704754 2.675180 0.970185 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 1.198684 -0.237160 -0.002123 2 1 0 1.242520 -0.872193 0.888228 3 1 0 2.076501 0.414764 0.004753 4 1 0 1.255926 -0.874265 -0.889943 5 6 0 -0.084232 0.575561 -0.012856 6 1 0 -0.062499 1.181642 0.900816 7 1 0 -0.177336 1.260721 -0.863146 8 8 0 -1.256093 -0.246427 0.015883 9 1 0 -0.973081 -1.169665 -0.077902 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9467747 9.3617456 8.0828617 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 81.6462177580 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) = -154.070446653 A.U. after 11 cycles Convg = 0.5145D-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 = 0.1625704577D-01 E2= -0.5385262739D-01 alpha-beta T2 = 0.1019152277D+00 E2= -0.3351327369D+00 beta-beta T2 = 0.1625704577D-01 E2= -0.5385262739D-01 ANorm= 0.1065095920D+01 E2 = -0.4428379917D+00 EUMP2 = -0.15451328464453D+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=3.26D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.47D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.73D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=1.98D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.65D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.74D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-07 Max=1.52D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.64D-08 Max=3.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=5.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-09 Max=1.23D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.54D-10 Max=2.22D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.14D-11 Max=2.98D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177155 -0.004734037 -0.007030281 2 1 0.001728461 -0.000100504 -0.000194466 3 1 -0.000039977 -0.000165789 -0.000267275 4 1 -0.001711902 -0.000168677 -0.000229580 5 6 -0.000632858 0.006610106 0.009408585 6 1 0.006501147 0.000280901 -0.001160748 7 1 -0.005782661 -0.001892723 -0.000740952 8 8 -0.000365820 0.000698878 0.000419740 9 1 0.000480765 -0.000528156 -0.000205024 ------------------------------------------------------------------- Cartesian Forces: Max 0.009408585 RMS 0.003295580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008458100 RMS 0.002673570 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 --- 0.00491 0.04441 0.05416 0.05671 0.05932 Eigenvalues --- 0.10836 0.11935 0.14768 0.15995 0.16734 Eigenvalues --- 0.18355 0.22635 0.32475 0.34191 0.34324 Eigenvalues --- 0.34440 0.35486 0.36866 0.41299 0.52407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99461148D-03 EMin= 4.90632405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03181988 RMS(Int)= 0.00112641 Iteration 2 RMS(Cart)= 0.00098706 RMS(Int)= 0.00053921 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00053921 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000924 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06829 -0.00083 0.00000 -0.00064 -0.00064 2.06765 R2 2.06630 0.00001 0.00000 -0.00003 -0.00003 2.06628 R3 2.06785 0.00081 0.00000 0.00009 0.00009 2.06794 R4 2.86996 0.00045 0.00000 -0.00178 -0.00178 2.86818 R5 2.07234 0.00063 0.00000 -0.00164 -0.00164 2.07069 R6 2.07105 -0.00077 0.00000 0.00267 0.00267 2.07371 R7 2.70551 0.00007 0.00000 -0.00309 -0.00309 2.70241 R8 1.83338 -0.00052 0.00000 -0.00128 -0.00128 1.83211 A1 1.88458 0.00095 0.00000 0.00334 0.00335 1.88792 A2 1.89664 0.00000 0.00000 0.00159 0.00159 1.89823 A3 1.92844 -0.00266 0.00000 -0.00343 -0.00344 1.92501 A4 1.88624 -0.00100 0.00000 -0.00150 -0.00150 1.88474 A5 1.93815 0.00007 0.00000 0.00164 0.00164 1.93979 A6 1.92839 0.00264 0.00000 -0.00149 -0.00149 1.92690 A7 1.84744 0.00846 0.00000 0.07680 0.07722 1.92466 A8 1.99522 -0.00841 0.00000 -0.07534 -0.07491 1.92031 A9 1.96497 0.00054 0.00000 -0.00008 -0.00106 1.96391 A10 1.87819 -0.00051 0.00000 -0.00386 -0.00231 1.87587 A11 1.89316 -0.00372 0.00000 -0.01253 -0.01353 1.87963 A12 1.88071 0.00364 0.00000 0.01729 0.01615 1.89685 A13 1.88141 0.00001 0.00000 -0.00022 -0.00022 1.88119 D1 1.04341 0.00009 0.00000 0.01883 0.01955 1.06296 D2 3.10742 0.00033 0.00000 0.02260 0.02182 3.12924 D3 -1.02210 -0.00098 0.00000 -0.01399 -0.01394 -1.03603 D4 -1.04738 0.00060 0.00000 0.01583 0.01655 -1.03084 D5 1.01662 0.00084 0.00000 0.01960 0.01882 1.03544 D6 -3.11289 -0.00048 0.00000 -0.01700 -0.01694 -3.12983 D7 -3.14023 0.00007 0.00000 0.01761 0.01834 -3.12189 D8 -1.07622 0.00031 0.00000 0.02139 0.02061 -1.05561 D9 1.07745 -0.00101 0.00000 -0.01521 -0.01515 1.06230 D10 -0.12421 0.00506 0.00000 0.00000 0.00000 -0.12421 D11 -2.16267 -0.00330 0.00000 -0.08652 -0.08631 -2.24898 D12 2.09197 -0.00269 0.00000 -0.08461 -0.08494 2.00703 Item Value Threshold Converged? Maximum Force 0.006345 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.116066 0.001800 NO RMS Displacement 0.031831 0.001200 NO Predicted change in Energy=-1.017973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006956 0.059993 0.016829 2 1 0 -0.428647 0.954455 0.472199 3 1 0 -0.355233 -0.813218 0.566287 4 1 0 -0.348909 -0.018516 -1.015016 5 6 0 1.522404 0.137434 0.049453 6 1 0 1.877430 0.195778 1.084466 7 1 0 1.954600 -0.767165 -0.396765 8 8 0 2.027749 1.278785 -0.648405 9 1 0 1.281650 1.706454 -1.096047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094155 0.000000 3 H 1.093428 1.771698 0.000000 4 H 1.094306 1.778999 1.769776 0.000000 5 C 1.517776 2.157044 2.167113 2.158524 0.000000 6 H 2.157999 2.503689 2.504270 3.067626 1.095764 7 H 2.156053 3.065770 2.502982 2.499773 1.097362 8 O 2.451854 2.719342 3.395667 2.732379 1.430056 9 H 2.360968 2.439265 3.433874 2.375039 1.957538 6 7 8 9 6 H 0.000000 7 H 1.768405 0.000000 8 O 2.048985 2.062665 0.000000 9 H 2.718774 2.657188 0.969509 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 -1.197530 -0.237299 -0.005283 2 1 0 -1.241118 -0.861955 -0.902546 3 1 0 -2.076718 0.412761 0.000662 4 1 0 -1.249119 -0.883557 0.876304 5 6 0 0.084271 0.575372 0.008649 6 1 0 0.124370 1.236247 -0.864469 7 1 0 0.117555 1.209363 0.903719 8 8 0 1.254290 -0.246572 -0.014253 9 1 0 0.970261 -1.168722 0.080159 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9299936 9.3840076 8.1006288 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 81.7006572755 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) = -154.071584246 A.U. after 13 cycles Convg = 0.5313D-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 = 0.1624698630D-01 E2= -0.5384332666D-01 alpha-beta T2 = 0.1018184130D+00 E2= -0.3350136731D+00 beta-beta T2 = 0.1624698630D-01 E2= -0.5384332666D-01 ANorm= 0.1065041025D+01 E2 = -0.4427003264D+00 EUMP2 = -0.15451428457286D+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=3.27D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.52D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.27D-04 Max=2.81D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=8.72D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.52D-05 Max=1.97D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.62D-06 Max=3.16D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.70D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.65D-08 Max=3.51D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.18D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.63D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.86D-10 Max=2.47D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.39D-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 -0.000217233 0.000209921 0.000899392 2 1 -0.000223601 -0.000128564 -0.000116410 3 1 -0.000050192 -0.000014572 -0.000074143 4 1 -0.000270552 0.000007413 -0.000114860 5 6 0.000355908 -0.001224679 -0.000392621 6 1 -0.000033347 0.000075172 -0.000249390 7 1 -0.000150320 0.000131313 0.000085133 8 8 0.000488413 0.001302120 0.000770994 9 1 0.000100925 -0.000358123 -0.000808096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302120 RMS 0.000482723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000979781 RMS 0.000341184 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= -1.00D-03 DEPred=-1.02D-03 R= 9.82D-01 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.5949D-01 5.1704D-01 Trust test= 9.82D-01 RLast= 1.72D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.04602 0.05425 0.05728 0.05936 Eigenvalues --- 0.10899 0.11777 0.14769 0.16066 0.16658 Eigenvalues --- 0.18359 0.22866 0.32485 0.34217 0.34333 Eigenvalues --- 0.34444 0.35429 0.36854 0.41322 0.52412 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01459167D-05 EMin= 4.91564513D-03 Quartic linear search produced a step of 0.00297. Iteration 1 RMS(Cart)= 0.00327028 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06765 -0.00006 0.00000 -0.00017 -0.00017 2.06748 R2 2.06628 -0.00001 0.00000 -0.00007 -0.00007 2.06621 R3 2.06794 0.00020 0.00000 0.00053 0.00053 2.06847 R4 2.86818 0.00074 -0.00001 0.00226 0.00226 2.87044 R5 2.07069 -0.00024 0.00000 -0.00079 -0.00080 2.06990 R6 2.07371 -0.00020 0.00001 -0.00055 -0.00055 2.07317 R7 2.70241 0.00098 -0.00001 0.00210 0.00209 2.70450 R8 1.83211 0.00014 0.00000 0.00025 0.00024 1.83235 A1 1.88792 -0.00014 0.00001 -0.00057 -0.00056 1.88737 A2 1.89823 -0.00028 0.00000 -0.00158 -0.00158 1.89665 A3 1.92501 0.00034 -0.00001 0.00269 0.00267 1.92768 A4 1.88474 -0.00015 0.00000 -0.00122 -0.00122 1.88352 A5 1.93979 -0.00003 0.00000 -0.00048 -0.00048 1.93932 A6 1.92690 0.00023 0.00000 0.00102 0.00101 1.92791 A7 1.92466 -0.00042 0.00023 -0.00051 -0.00028 1.92438 A8 1.92031 0.00006 -0.00022 -0.00141 -0.00163 1.91869 A9 1.96391 0.00072 0.00000 0.00343 0.00343 1.96734 A10 1.87587 0.00009 -0.00001 -0.00004 -0.00004 1.87583 A11 1.87963 -0.00030 -0.00004 -0.00148 -0.00153 1.87811 A12 1.89685 -0.00019 0.00005 -0.00013 -0.00009 1.89677 A13 1.88119 0.00020 0.00000 0.00065 0.00065 1.88185 D1 1.06296 -0.00003 0.00006 -0.00155 -0.00149 1.06147 D2 3.12924 -0.00014 0.00006 -0.00278 -0.00272 3.12652 D3 -1.03603 0.00015 -0.00004 -0.00161 -0.00166 -1.03769 D4 -1.03084 -0.00007 0.00005 -0.00230 -0.00225 -1.03309 D5 1.03544 -0.00017 0.00006 -0.00353 -0.00348 1.03197 D6 -3.12983 0.00012 -0.00005 -0.00236 -0.00241 -3.13224 D7 -3.12189 -0.00001 0.00005 -0.00113 -0.00107 -3.12296 D8 -1.05561 -0.00012 0.00006 -0.00236 -0.00230 -1.05791 D9 1.06230 0.00018 -0.00005 -0.00119 -0.00123 1.06107 D10 -0.12421 -0.00074 0.00000 0.00000 0.00000 -0.12421 D11 -2.24898 -0.00047 -0.00026 -0.00052 -0.00077 -2.24975 D12 2.00703 -0.00032 -0.00025 0.00039 0.00013 2.00717 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.009803 0.001800 NO RMS Displacement 0.003270 0.001200 NO Predicted change in Energy=-5.084165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005823 0.059486 0.017657 2 1 0 -0.432842 0.951943 0.473808 3 1 0 -0.354616 -0.815169 0.565894 4 1 0 -0.351927 -0.018684 -1.013860 5 6 0 1.522421 0.138285 0.049161 6 1 0 1.877732 0.197303 1.083593 7 1 0 1.953303 -0.767076 -0.396070 8 8 0 2.031268 1.279201 -0.649126 9 1 0 1.286838 1.708711 -1.098058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094066 0.000000 3 H 1.093391 1.771239 0.000000 4 H 1.094588 1.778150 1.769186 0.000000 5 C 1.518970 2.159957 2.167800 2.160517 0.000000 6 H 2.158531 2.506007 2.505292 3.068768 1.095343 7 H 2.155703 3.066823 2.500836 2.501168 1.097073 8 O 2.456569 2.727621 3.399280 2.738093 1.431160 9 H 2.367649 2.449644 3.439925 2.382548 1.959043 6 7 8 9 6 H 0.000000 7 H 1.767807 0.000000 8 O 2.048509 2.063338 0.000000 9 H 2.719027 2.658286 0.969637 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 -1.199751 -0.236986 -0.005478 2 1 0 -1.247581 -0.861327 -0.902635 3 1 0 -2.077623 0.414761 0.002856 4 1 0 -1.252791 -0.884629 0.875355 5 6 0 0.084284 0.574387 0.008561 6 1 0 0.125088 1.234949 -0.864233 7 1 0 0.116352 1.208336 0.903351 8 8 0 1.256785 -0.245944 -0.014171 9 1 0 0.975076 -1.168946 0.080180 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9883277 9.3494435 8.0774862 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 81.6377307895 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) = -154.071570237 A.U. after 8 cycles Convg = 0.9614D-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 = 0.1625020075D-01 E2= -0.5383844306D-01 alpha-beta T2 = 0.1018583750D+00 E2= -0.3350425624D+00 beta-beta T2 = 0.1625020075D-01 E2= -0.5383844306D-01 ANorm= 0.1065062804D+01 E2 = -0.4427194485D+00 EUMP2 = -0.15451428968580D+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=3.27D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.52D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.86D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.81D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=1.97D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.62D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.73D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.68D-08 Max=3.53D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.19D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.64D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.89D-10 Max=2.51D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.42D-11 Max=2.36D-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 0.000106384 0.000461663 0.000443838 2 1 -0.000026549 -0.000009206 -0.000016867 3 1 0.000075305 -0.000048483 0.000004688 4 1 -0.000054168 0.000005166 -0.000020185 5 6 -0.000042843 -0.000809020 -0.000632073 6 1 -0.000014314 0.000041040 0.000006805 7 1 -0.000028528 0.000060513 -0.000047364 8 8 -0.000107679 0.000785047 0.000993482 9 1 0.000092392 -0.000486720 -0.000732325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993482 RMS 0.000379819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000770650 RMS 0.000194615 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= -5.11D-06 DEPred=-5.08D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 9.20D-03 DXNew= 8.6955D-01 2.7600D-02 Trust test= 1.01D+00 RLast= 9.20D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00482 0.04543 0.05440 0.05772 0.05967 Eigenvalues --- 0.10757 0.11932 0.14527 0.15483 0.16638 Eigenvalues --- 0.18192 0.24000 0.33760 0.34275 0.34372 Eigenvalues --- 0.34916 0.35398 0.36764 0.40123 0.52390 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=-2.30786655D-07. DIIS coeffs: 1.00725 -0.00725 Iteration 1 RMS(Cart)= 0.00074298 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06748 0.00000 0.00000 -0.00002 -0.00002 2.06747 R2 2.06621 0.00002 0.00000 0.00005 0.00005 2.06626 R3 2.06847 0.00004 0.00000 0.00013 0.00013 2.06860 R4 2.87044 -0.00013 0.00002 -0.00036 -0.00034 2.87010 R5 2.06990 0.00000 -0.00001 -0.00004 -0.00005 2.06985 R6 2.07317 -0.00004 0.00000 -0.00015 -0.00016 2.07301 R7 2.70450 0.00010 0.00002 0.00044 0.00045 2.70495 R8 1.83235 0.00005 0.00000 0.00012 0.00012 1.83247 A1 1.88737 0.00004 0.00000 0.00018 0.00018 1.88754 A2 1.89665 -0.00005 -0.00001 -0.00018 -0.00019 1.89646 A3 1.92768 0.00006 0.00002 0.00060 0.00062 1.92831 A4 1.88352 0.00002 -0.00001 -0.00010 -0.00010 1.88341 A5 1.93932 -0.00014 0.00000 -0.00101 -0.00101 1.93831 A6 1.92791 0.00008 0.00001 0.00049 0.00049 1.92841 A7 1.92438 -0.00032 0.00000 0.00012 0.00012 1.92449 A8 1.91869 0.00033 -0.00001 -0.00013 -0.00014 1.91854 A9 1.96734 -0.00005 0.00002 -0.00023 -0.00021 1.96713 A10 1.87583 0.00003 0.00000 0.00065 0.00065 1.87649 A11 1.87811 0.00003 -0.00001 0.00004 0.00003 1.87813 A12 1.89677 -0.00003 0.00000 -0.00041 -0.00041 1.89636 A13 1.88185 -0.00003 0.00000 -0.00009 -0.00008 1.88176 D1 1.06147 -0.00010 -0.00001 -0.00163 -0.00164 1.05983 D2 3.12652 -0.00006 -0.00002 -0.00084 -0.00085 3.12567 D3 -1.03769 0.00011 -0.00001 -0.00161 -0.00162 -1.03930 D4 -1.03309 -0.00010 -0.00002 -0.00160 -0.00161 -1.03470 D5 1.03197 -0.00005 -0.00003 -0.00080 -0.00083 1.03114 D6 -3.13224 0.00012 -0.00002 -0.00157 -0.00159 -3.13383 D7 -3.12296 -0.00008 -0.00001 -0.00114 -0.00115 -3.12412 D8 -1.05791 -0.00003 -0.00002 -0.00035 -0.00037 -1.05828 D9 1.06107 0.00014 -0.00001 -0.00112 -0.00113 1.05994 D10 -0.12421 -0.00077 0.00000 0.00000 0.00000 -0.12421 D11 -2.24975 -0.00036 -0.00001 -0.00003 -0.00003 -2.24979 D12 2.00717 -0.00040 0.00000 -0.00061 -0.00061 2.00656 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-2.795664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005922 0.059777 0.017657 2 1 0 -0.433274 0.951570 0.474572 3 1 0 -0.353753 -0.815691 0.565154 4 1 0 -0.352168 -0.017724 -1.013866 5 6 0 1.522349 0.138242 0.049511 6 1 0 1.877515 0.197755 1.083938 7 1 0 1.952964 -0.767094 -0.395827 8 8 0 2.031443 1.278945 -0.649432 9 1 0 1.287002 1.708221 -1.098707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094056 0.000000 3 H 1.093419 1.771367 0.000000 4 H 1.094657 1.778077 1.769197 0.000000 5 C 1.518790 2.160241 2.166941 2.160767 0.000000 6 H 2.158439 2.505856 2.504948 3.068990 1.095319 7 H 2.155379 3.066844 2.499358 2.501432 1.096990 8 O 2.456444 2.728625 3.398806 2.737840 1.431399 9 H 2.367446 2.450935 3.439570 2.381799 1.959242 6 7 8 9 6 H 0.000000 7 H 1.768143 0.000000 8 O 2.048716 2.063189 0.000000 9 H 2.719219 2.657956 0.969700 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 -1.199575 -0.237110 -0.005530 2 1 0 -1.248595 -0.860458 -0.903301 3 1 0 -2.076983 0.415285 0.004440 4 1 0 -1.252405 -0.885856 0.874590 5 6 0 0.084097 0.574501 0.008546 6 1 0 0.124868 1.235105 -0.864188 7 1 0 0.116202 1.207760 0.903723 8 8 0 1.256838 -0.245903 -0.014189 9 1 0 0.975079 -1.168958 0.080151 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9824359 9.3501585 8.0778105 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 81.6367331072 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) = -154.071563622 A.U. after 7 cycles Convg = 0.9879D-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 = 0.1625066730D-01 E2= -0.5383906911D-01 alpha-beta T2 = 0.1018617923D+00 E2= -0.3350482124D+00 beta-beta T2 = 0.1625066730D-01 E2= -0.5383906911D-01 ANorm= 0.1065064846D+01 E2 = -0.4427263507D+00 EUMP2 = -0.15451428997299D+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=3.27D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.52D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=2.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.79D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=1.98D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.13D-07 Max=4.73D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=6.68D-08 Max=3.51D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=6.16D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-09 Max=1.64D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.89D-10 Max=2.51D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.43D-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 -0.000008060 0.000334488 0.000486467 2 1 0.000007409 -0.000004062 -0.000001167 3 1 -0.000003492 -0.000016219 0.000001917 4 1 0.000007725 -0.000003883 0.000009988 5 6 -0.000003053 -0.000563359 -0.000849902 6 1 0.000003836 0.000013531 -0.000001789 7 1 0.000006641 0.000003836 -0.000000079 8 8 -0.000150096 0.000753236 0.001049728 9 1 0.000139090 -0.000517567 -0.000695163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049728 RMS 0.000377683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000781638 RMS 0.000191212 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 8 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-07 DEPred=-2.80D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.21D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00465 0.04620 0.05438 0.05692 0.05891 Eigenvalues --- 0.11307 0.11939 0.14143 0.15567 0.16587 Eigenvalues --- 0.17470 0.24771 0.33533 0.34270 0.34339 Eigenvalues --- 0.34570 0.35591 0.36662 0.40305 0.52776 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.70829213D-08. DIIS coeffs: 1.02934 -0.02710 -0.00224 Iteration 1 RMS(Cart)= 0.00011221 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06747 -0.00001 0.00000 -0.00001 -0.00002 2.06745 R2 2.06626 0.00002 0.00000 0.00004 0.00004 2.06630 R3 2.06860 -0.00001 0.00001 -0.00003 -0.00003 2.06857 R4 2.87010 -0.00003 0.00000 -0.00010 -0.00011 2.86999 R5 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R6 2.07301 0.00000 -0.00001 -0.00001 -0.00001 2.07300 R7 2.70495 0.00001 0.00002 0.00008 0.00010 2.70505 R8 1.83247 -0.00001 0.00000 -0.00002 -0.00002 1.83245 A1 1.88754 0.00000 0.00000 0.00005 0.00005 1.88759 A2 1.89646 0.00001 -0.00001 0.00005 0.00004 1.89650 A3 1.92831 0.00000 0.00002 -0.00002 0.00001 1.92831 A4 1.88341 0.00000 -0.00001 -0.00005 -0.00005 1.88336 A5 1.93831 0.00000 -0.00003 0.00002 -0.00001 1.93829 A6 1.92841 -0.00001 0.00002 -0.00004 -0.00003 1.92838 A7 1.92449 -0.00033 0.00000 0.00001 0.00001 1.92451 A8 1.91854 0.00033 -0.00001 0.00009 0.00008 1.91863 A9 1.96713 0.00002 0.00000 0.00007 0.00007 1.96720 A10 1.87649 0.00000 0.00002 0.00002 0.00004 1.87653 A11 1.87813 -0.00001 0.00000 -0.00015 -0.00015 1.87798 A12 1.89636 -0.00002 -0.00001 -0.00004 -0.00006 1.89630 A13 1.88176 -0.00004 0.00000 -0.00021 -0.00021 1.88155 D1 1.05983 -0.00007 -0.00005 -0.00024 -0.00030 1.05953 D2 3.12567 -0.00007 -0.00003 -0.00016 -0.00019 3.12548 D3 -1.03930 0.00015 -0.00005 -0.00010 -0.00015 -1.03946 D4 -1.03470 -0.00008 -0.00005 -0.00030 -0.00035 -1.03505 D5 1.03114 -0.00008 -0.00003 -0.00021 -0.00024 1.03089 D6 -3.13383 0.00014 -0.00005 -0.00016 -0.00021 -3.13404 D7 -3.12412 -0.00007 -0.00004 -0.00022 -0.00026 -3.12438 D8 -1.05828 -0.00007 -0.00002 -0.00013 -0.00015 -1.05843 D9 1.05994 0.00015 -0.00004 -0.00008 -0.00012 1.05982 D10 -0.12421 -0.00078 0.00000 0.00000 0.00000 -0.12421 D11 -2.24979 -0.00038 0.00000 0.00005 0.00005 -2.24974 D12 2.00656 -0.00037 -0.00002 0.00013 0.00011 2.00667 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.224510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R6 R(5,7) 1.097 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4314 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1483 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6592 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9116 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0569 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4896 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2653 -DE/DX = -0.0003 ! ! A8 A(1,5,7) 109.9244 -DE/DX = 0.0003 ! ! A9 A(1,5,8) 112.7082 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5148 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.6092 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.6535 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.8169 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.7236 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 179.0875 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -59.5477 -DE/DX = 0.0001 ! ! D4 D(3,1,5,6) -59.2841 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 59.0798 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -179.5554 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -178.9987 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -60.6348 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 60.73 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) -7.1168 -DE/DX = -0.0008 ! ! D11 D(6,5,8,9) -128.9033 -DE/DX = -0.0004 ! ! D12 D(7,5,8,9) 114.9675 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02230195 RMS(Int)= 0.02132361 Iteration 2 RMS(Cart)= 0.00061016 RMS(Int)= 0.02131100 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.02131100 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02131100 Iteration 1 RMS(Cart)= 0.01097518 RMS(Int)= 0.01049070 Iteration 2 RMS(Cart)= 0.00540490 RMS(Int)= 0.01172917 Iteration 3 RMS(Cart)= 0.00266182 RMS(Int)= 0.01308948 Iteration 4 RMS(Cart)= 0.00131118 RMS(Int)= 0.01388765 Iteration 5 RMS(Cart)= 0.00064597 RMS(Int)= 0.01430609 Iteration 6 RMS(Cart)= 0.00031827 RMS(Int)= 0.01451777 Iteration 7 RMS(Cart)= 0.00015682 RMS(Int)= 0.01462335 Iteration 8 RMS(Cart)= 0.00007727 RMS(Int)= 0.01467567 Iteration 9 RMS(Cart)= 0.00003808 RMS(Int)= 0.01470152 Iteration 10 RMS(Cart)= 0.00001876 RMS(Int)= 0.01471428 Iteration 11 RMS(Cart)= 0.00000925 RMS(Int)= 0.01472057 Iteration 12 RMS(Cart)= 0.00000456 RMS(Int)= 0.01472367 Iteration 13 RMS(Cart)= 0.00000224 RMS(Int)= 0.01472519 Iteration 14 RMS(Cart)= 0.00000111 RMS(Int)= 0.01472595 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.01472632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003852 0.063173 0.026756 2 1 0 -0.420486 0.949551 0.507672 3 1 0 -0.352638 -0.819677 0.564450 4 1 0 -0.372982 0.007227 -0.999487 5 6 0 1.521119 0.130097 0.033008 6 1 0 1.817930 0.181105 1.086257 7 1 0 2.009286 -0.748372 -0.407099 8 8 0 2.023783 1.301761 -0.618034 9 1 0 1.308137 1.669134 -1.160523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 H 1.093447 1.771439 0.000000 4 H 1.094673 1.778134 1.769204 0.000000 5 C 1.518755 2.160241 2.166903 2.160732 0.000000 6 H 2.104122 2.436344 2.446469 3.029960 1.095460 7 H 2.206490 3.102182 2.554932 2.568473 1.097136 8 O 2.455600 2.713985 3.397962 2.750601 1.431546 9 H 2.385351 2.507750 3.453678 2.369395 1.959212 6 7 8 9 6 H 0.000000 7 H 1.769366 0.000000 8 O 2.050087 2.061006 0.000000 9 H 2.742652 2.627468 0.970260 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 1.199864 -0.237890 0.005241 2 1 0 1.241310 -0.855929 0.907082 3 1 0 2.077414 0.414405 -0.001310 4 1 0 1.259962 -0.891813 -0.870591 5 6 0 -0.083501 0.573721 -0.024376 6 1 0 -0.067793 1.198580 0.875256 7 1 0 -0.170454 1.241392 -0.890611 8 8 0 -1.255535 -0.246075 0.035557 9 1 0 -0.994339 -1.153018 -0.189467 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9828000 9.3418628 8.0829890 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 81.6287134340 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) = -154.070871828 A.U. after 13 cycles Convg = 0.6963D-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 = 0.1625975730D-01 E2= -0.5385513277D-01 alpha-beta T2 = 0.1019298977D+00 E2= -0.3351451469D+00 beta-beta T2 = 0.1625975730D-01 E2= -0.5385513277D-01 ANorm= 0.1065105353D+01 E2 = -0.4428554125D+00 EUMP2 = -0.15451372724045D+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=3.22D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.46D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.22D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.73D-06 Max=3.17D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.32D-07 Max=4.67D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.45D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.34D-08 Max=5.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=8.79D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.78D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.53D-10 Max=2.24D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-11 Max=2.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159259 -0.003976181 -0.006691232 2 1 0.001697241 -0.000080432 -0.000251666 3 1 0.000021000 -0.000201147 -0.000223508 4 1 -0.001727671 -0.000095621 -0.000194133 5 6 -0.000366721 0.005591610 0.008548875 6 1 0.006491282 0.000354037 -0.001226068 7 1 -0.005750456 -0.001732978 -0.000771027 8 8 -0.000714159 0.001322565 0.001833457 9 1 0.000508743 -0.001181854 -0.001024699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008548875 RMS 0.003102698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008176367 RMS 0.002558635 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 --- 0.00465 0.04602 0.05450 0.05739 0.05862 Eigenvalues --- 0.11303 0.11933 0.14148 0.15573 0.16626 Eigenvalues --- 0.17478 0.24652 0.33534 0.34273 0.34339 Eigenvalues --- 0.34578 0.35595 0.36660 0.40300 0.52775 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93168064D-03 EMin= 4.64982314D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03109014 RMS(Int)= 0.00105128 Iteration 2 RMS(Cart)= 0.00092210 RMS(Int)= 0.00050093 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00050093 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000569 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06751 -0.00083 0.00000 -0.00090 -0.00090 2.06661 R2 2.06631 0.00005 0.00000 0.00025 0.00025 2.06657 R3 2.06863 0.00078 0.00000 0.00025 0.00025 2.06889 R4 2.87003 0.00039 0.00000 0.00003 0.00003 2.87006 R5 2.07012 0.00060 0.00000 -0.00267 -0.00267 2.06745 R6 2.07329 -0.00086 0.00000 0.00157 0.00157 2.07486 R7 2.70523 -0.00032 0.00000 -0.00041 -0.00041 2.70482 R8 1.83353 -0.00025 0.00000 -0.00056 -0.00056 1.83296 A1 1.88759 0.00099 0.00000 0.00320 0.00320 1.89079 A2 1.89650 -0.00007 0.00000 -0.00040 -0.00040 1.89610 A3 1.92833 -0.00261 0.00000 -0.00099 -0.00099 1.92734 A4 1.88337 -0.00095 0.00000 -0.00264 -0.00264 1.88073 A5 1.93827 -0.00004 0.00000 0.00094 0.00094 1.93921 A6 1.92839 0.00268 0.00000 -0.00011 -0.00011 1.92827 A7 1.85114 0.00818 0.00000 0.07491 0.07531 1.92646 A8 1.99060 -0.00777 0.00000 -0.07303 -0.07259 1.91800 A9 1.96599 0.00005 0.00000 0.00213 0.00124 1.96722 A10 1.87802 -0.00053 0.00000 -0.00249 -0.00102 1.87699 A11 1.87970 -0.00356 0.00000 -0.01529 -0.01625 1.86344 A12 1.89301 0.00374 0.00000 0.01689 0.01590 1.90891 A13 1.88093 -0.00047 0.00000 -0.00328 -0.00328 1.87765 D1 1.04463 -0.00003 0.00000 0.01258 0.01327 1.05790 D2 3.10827 0.00032 0.00000 0.01767 0.01696 3.12524 D3 -1.00741 -0.00083 0.00000 -0.01657 -0.01655 -1.02396 D4 -1.04994 0.00047 0.00000 0.00860 0.00929 -1.04066 D5 1.01370 0.00082 0.00000 0.01369 0.01298 1.02668 D6 -3.10199 -0.00032 0.00000 -0.02055 -0.02053 -3.12252 D7 -3.13926 -0.00008 0.00000 0.01136 0.01206 -3.12721 D8 -1.07562 0.00027 0.00000 0.01646 0.01575 -1.05987 D9 1.09188 -0.00087 0.00000 -0.01778 -0.01776 1.07411 D10 -0.29874 0.00407 0.00000 0.00000 0.00000 -0.29874 D11 -2.33385 -0.00372 0.00000 -0.08320 -0.08297 -2.41682 D12 1.92161 -0.00316 0.00000 -0.08096 -0.08126 1.84035 Item Value Threshold Converged? Maximum Force 0.006463 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.113509 0.001800 NO RMS Displacement 0.031069 0.001200 NO Predicted change in Energy=-9.938713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003069 0.061880 0.024958 2 1 0 -0.436992 0.943527 0.499306 3 1 0 -0.353237 -0.826884 0.553223 4 1 0 -0.356983 0.003530 -1.007302 5 6 0 1.519271 0.144933 0.055050 6 1 0 1.877996 0.188440 1.087698 7 1 0 1.951821 -0.751697 -0.408079 8 8 0 2.022157 1.310490 -0.606224 9 1 0 1.310897 1.659781 -1.165629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093600 0.000000 3 H 1.093581 1.773211 0.000000 4 H 1.094807 1.777600 1.767722 0.000000 5 C 1.518773 2.159185 2.167692 2.160767 0.000000 6 H 2.158885 2.505101 2.508974 3.068933 1.094046 7 H 2.155704 3.066522 2.498609 2.502001 1.097968 8 O 2.456447 2.721079 3.399292 2.743959 1.431329 9 H 2.383526 2.517964 3.450695 2.355856 1.956589 6 7 8 9 6 H 0.000000 7 H 1.768236 0.000000 8 O 2.036946 2.072879 0.000000 9 H 2.750259 2.607660 0.969963 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 -1.200450 -0.237270 -0.012620 2 1 0 -1.245969 -0.843537 -0.921648 3 1 0 -2.078252 0.414535 0.010467 4 1 0 -1.255796 -0.902763 0.854939 5 6 0 0.083607 0.573151 0.020319 6 1 0 0.130320 1.248020 -0.839511 7 1 0 0.112480 1.190688 0.927705 8 8 0 1.255890 -0.246317 -0.033783 9 1 0 0.991150 -1.151694 0.192123 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0094771 9.3367166 8.0819180 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 81.6311876533 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) = -154.071912399 A.U. after 13 cycles Convg = 0.8056D-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 = 0.1625929647D-01 E2= -0.5385243186D-01 alpha-beta T2 = 0.1018986665D+00 E2= -0.3351005549D+00 beta-beta T2 = 0.1625929647D-01 E2= -0.5385243186D-01 ANorm= 0.1065090259D+01 E2 = -0.4428054186D+00 EUMP2 = -0.15451471781794D+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=3.25D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.47D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.88D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.96D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.72D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.49D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=1.47D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.44D-08 Max=5.35D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=9.05D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-09 Max=1.90D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.59D-10 Max=2.25D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.96D-11 Max=2.06D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019187 0.000637298 0.000837411 2 1 -0.000031406 -0.000000867 -0.000016453 3 1 0.000110533 0.000035487 0.000008163 4 1 -0.000131347 0.000018700 -0.000135080 5 6 0.000382818 -0.000722938 -0.001221194 6 1 0.000188556 -0.000212746 0.000131138 7 1 -0.000062150 0.000037662 -0.000135094 8 8 -0.000994290 0.001131831 0.002115032 9 1 0.000556473 -0.000924427 -0.001583924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115032 RMS 0.000716383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001505665 RMS 0.000390064 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= -9.91D-04 DEPred=-9.94D-04 R= 9.97D-01 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.6955D-01 4.9397D-01 Trust test= 9.97D-01 RLast= 1.65D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.04588 0.05442 0.05683 0.05860 Eigenvalues --- 0.11313 0.12147 0.14144 0.15572 0.16691 Eigenvalues --- 0.17418 0.24761 0.33530 0.34263 0.34340 Eigenvalues --- 0.34570 0.35567 0.36674 0.40299 0.52782 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41018041D-06 EMin= 4.65151100D-03 Quartic linear search produced a step of 0.02651. Iteration 1 RMS(Cart)= 0.00131915 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06661 0.00000 -0.00002 0.00000 -0.00002 2.06658 R2 2.06657 -0.00006 0.00001 -0.00012 -0.00011 2.06645 R3 2.06889 0.00017 0.00001 0.00041 0.00041 2.06930 R4 2.87006 0.00002 0.00000 0.00014 0.00014 2.87021 R5 2.06745 0.00018 -0.00007 0.00047 0.00040 2.06785 R6 2.07486 0.00000 0.00004 0.00017 0.00021 2.07507 R7 2.70482 -0.00023 -0.00001 -0.00097 -0.00098 2.70384 R8 1.83296 0.00017 -0.00001 0.00026 0.00025 1.83321 A1 1.89079 0.00004 0.00008 -0.00009 -0.00001 1.89079 A2 1.89610 -0.00007 -0.00001 -0.00017 -0.00018 1.89592 A3 1.92734 0.00005 -0.00003 0.00060 0.00058 1.92791 A4 1.88073 0.00002 -0.00007 0.00035 0.00028 1.88101 A5 1.93921 -0.00017 0.00002 -0.00097 -0.00094 1.93827 A6 1.92827 0.00014 0.00000 0.00028 0.00027 1.92855 A7 1.92646 -0.00046 0.00200 0.00037 0.00238 1.92884 A8 1.91800 0.00062 -0.00192 0.00003 -0.00188 1.91612 A9 1.96722 -0.00029 0.00003 -0.00102 -0.00101 1.96621 A10 1.87699 -0.00007 -0.00003 -0.00049 -0.00048 1.87651 A11 1.86344 0.00020 -0.00043 0.00245 0.00199 1.86543 A12 1.90891 -0.00002 0.00042 -0.00128 -0.00089 1.90802 A13 1.87765 0.00024 -0.00009 0.00166 0.00158 1.87922 D1 1.05790 -0.00011 0.00035 0.00179 0.00216 1.06006 D2 3.12524 -0.00009 0.00045 0.00143 0.00186 3.12709 D3 -1.02396 0.00014 -0.00044 -0.00090 -0.00134 -1.02530 D4 -1.04066 -0.00007 0.00025 0.00214 0.00241 -1.03825 D5 1.02668 -0.00005 0.00034 0.00178 0.00210 1.02878 D6 -3.12252 0.00017 -0.00054 -0.00055 -0.00109 -3.12361 D7 -3.12721 -0.00008 0.00032 0.00215 0.00248 -3.12472 D8 -1.05987 -0.00006 0.00042 0.00178 0.00218 -1.05769 D9 1.07411 0.00016 -0.00047 -0.00055 -0.00101 1.07310 D10 -0.29874 -0.00151 0.00000 0.00000 0.00000 -0.29874 D11 -2.41682 -0.00090 -0.00220 -0.00149 -0.00369 -2.42050 D12 1.84035 -0.00092 -0.00215 -0.00158 -0.00374 1.83661 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.003454 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-2.374107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003136 0.062293 0.024914 2 1 0 -0.438022 0.943621 0.498811 3 1 0 -0.352550 -0.826632 0.553200 4 1 0 -0.356327 0.003619 -1.007764 5 6 0 1.519377 0.145530 0.056360 6 1 0 1.879824 0.186920 1.088719 7 1 0 1.950573 -0.750960 -0.408562 8 8 0 2.021255 1.310279 -0.605979 9 1 0 1.310734 1.659329 -1.166697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093589 0.000000 3 H 1.093520 1.773149 0.000000 4 H 1.095026 1.777652 1.768032 0.000000 5 C 1.518849 2.159658 2.167039 2.161196 0.000000 6 H 2.160826 2.508585 2.509494 3.070702 1.094258 7 H 2.154482 3.065994 2.497016 2.500045 1.098079 8 O 2.455259 2.720853 3.397798 2.742570 1.430808 9 H 2.383332 2.518790 3.450298 2.354937 1.957291 6 7 8 9 6 H 0.000000 7 H 1.768184 0.000000 8 O 2.038121 2.071877 0.000000 9 H 2.752953 2.606464 0.970094 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 -1.200011 -0.237348 -0.012822 2 1 0 -1.246533 -0.842824 -0.922312 3 1 0 -2.077331 0.414964 0.011393 4 1 0 -1.254980 -0.903835 0.854273 5 6 0 0.083886 0.573470 0.020143 6 1 0 0.131089 1.251907 -0.837117 7 1 0 0.112241 1.187868 0.929807 8 8 0 1.255139 -0.246561 -0.033973 9 1 0 0.991154 -1.152329 0.191808 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9812065 9.3447100 8.0863110 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 81.6401000389 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) = -154.071931865 A.U. after 9 cycles Convg = 0.2089D-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 = 0.1625746061D-01 E2= -0.5385028086D-01 alpha-beta T2 = 0.1018896000D+00 E2= -0.3350876146D+00 beta-beta T2 = 0.1625746061D-01 E2= -0.5385028086D-01 ANorm= 0.1065084279D+01 E2 = -0.4427881763D+00 EUMP2 = -0.15451472004122D+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=3.24D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.46D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=2.88D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=7.95D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.71D-06 Max=3.13D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.34D-07 Max=4.46D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-07 Max=1.46D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.42D-08 Max=5.32D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=9.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.72D-09 Max=1.90D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.58D-10 Max=2.23D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-11 Max=2.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033721 0.000585399 0.001070448 2 1 -0.000015162 0.000017591 0.000003183 3 1 -0.000011552 0.000001596 -0.000002773 4 1 -0.000002368 0.000006539 0.000008921 5 6 0.000145688 -0.001114121 -0.001818407 6 1 0.000005691 0.000015830 -0.000010401 7 1 0.000003975 0.000003985 0.000000802 8 8 -0.000676879 0.001584453 0.002152171 9 1 0.000584328 -0.001101272 -0.001403943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152171 RMS 0.000797817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001668046 RMS 0.000407735 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= -2.22D-06 DEPred=-2.37D-06 R= 9.36D-01 SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.6955D-01 2.7070D-02 Trust test= 9.36D-01 RLast= 9.02D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00466 0.04514 0.05459 0.05692 0.05863 Eigenvalues --- 0.11326 0.12209 0.14109 0.15550 0.16673 Eigenvalues --- 0.17921 0.25639 0.33498 0.34207 0.34384 Eigenvalues --- 0.34621 0.35617 0.36647 0.40253 0.52903 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=-1.95390779D-07. DIIS coeffs: 0.94059 0.05941 Iteration 1 RMS(Cart)= 0.00012604 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06658 0.00002 0.00000 0.00007 0.00007 2.06665 R2 2.06645 0.00000 0.00001 -0.00001 0.00000 2.06645 R3 2.06930 -0.00001 -0.00002 0.00001 -0.00001 2.06928 R4 2.87021 0.00001 -0.00001 0.00000 -0.00001 2.87020 R5 2.06785 -0.00001 -0.00002 0.00000 -0.00002 2.06782 R6 2.07507 0.00000 -0.00001 0.00000 -0.00002 2.07505 R7 2.70384 0.00001 0.00006 0.00006 0.00012 2.70395 R8 1.83321 -0.00001 -0.00001 0.00001 0.00000 1.83321 A1 1.89079 -0.00001 0.00000 -0.00001 -0.00001 1.89077 A2 1.89592 -0.00001 0.00001 -0.00012 -0.00011 1.89581 A3 1.92791 0.00001 -0.00003 0.00009 0.00005 1.92796 A4 1.88101 -0.00001 -0.00002 -0.00001 -0.00003 1.88099 A5 1.93827 0.00002 0.00006 0.00003 0.00008 1.93835 A6 1.92855 0.00000 -0.00002 0.00002 0.00001 1.92855 A7 1.92884 -0.00071 -0.00014 0.00018 0.00004 1.92887 A8 1.91612 0.00068 0.00011 -0.00010 0.00001 1.91613 A9 1.96621 0.00006 0.00006 0.00009 0.00015 1.96636 A10 1.87651 0.00000 0.00003 0.00000 0.00003 1.87654 A11 1.86543 -0.00001 -0.00012 -0.00007 -0.00018 1.86525 A12 1.90802 -0.00005 0.00005 -0.00010 -0.00005 1.90797 A13 1.87922 -0.00007 -0.00009 -0.00029 -0.00038 1.87884 D1 1.06006 -0.00015 -0.00013 -0.00004 -0.00017 1.05989 D2 3.12709 -0.00016 -0.00011 0.00000 -0.00011 3.12699 D3 -1.02530 0.00031 0.00008 -0.00014 -0.00006 -1.02536 D4 -1.03825 -0.00015 -0.00014 -0.00010 -0.00025 -1.03850 D5 1.02878 -0.00016 -0.00012 -0.00006 -0.00018 1.02860 D6 -3.12361 0.00031 0.00006 -0.00020 -0.00014 -3.12375 D7 -3.12472 -0.00015 -0.00015 -0.00012 -0.00027 -3.12499 D8 -1.05769 -0.00016 -0.00013 -0.00008 -0.00020 -1.05790 D9 1.07310 0.00031 0.00006 -0.00022 -0.00016 1.07294 D10 -0.29874 -0.00167 0.00000 0.00000 0.00000 -0.29874 D11 -2.42050 -0.00082 0.00022 -0.00023 -0.00001 -2.42052 D12 1.83661 -0.00079 0.00022 -0.00014 0.00008 1.83669 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.831958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.095 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4308 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3341 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6282 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4613 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7742 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0545 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4976 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5141 -DE/DX = -0.0007 ! ! A8 A(1,5,7) 109.7855 -DE/DX = 0.0007 ! ! A9 A(1,5,8) 112.6556 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.5163 -DE/DX = 0.0 ! ! A11 A(6,5,8) 106.8815 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.3215 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.6715 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 60.7372 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 179.1693 -DE/DX = -0.0002 ! ! D3 D(2,1,5,8) -58.7453 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -59.4873 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) 58.9448 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) -178.9698 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -179.0335 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) -60.6013 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) 61.4841 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) -17.1167 -DE/DX = -0.0017 ! ! D11 D(6,5,8,9) -138.6847 -DE/DX = -0.0008 ! ! D12 D(7,5,8,9) 105.2301 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02253805 RMS(Int)= 0.02132432 Iteration 2 RMS(Cart)= 0.00061069 RMS(Int)= 0.02131167 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.02131167 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.02131167 Iteration 1 RMS(Cart)= 0.01109729 RMS(Int)= 0.01049284 Iteration 2 RMS(Cart)= 0.00546691 RMS(Int)= 0.01173173 Iteration 3 RMS(Cart)= 0.00269326 RMS(Int)= 0.01309272 Iteration 4 RMS(Cart)= 0.00132711 RMS(Int)= 0.01389153 Iteration 5 RMS(Cart)= 0.00065404 RMS(Int)= 0.01431046 Iteration 6 RMS(Cart)= 0.00032236 RMS(Int)= 0.01452245 Iteration 7 RMS(Cart)= 0.00015889 RMS(Int)= 0.01462822 Iteration 8 RMS(Cart)= 0.00007832 RMS(Int)= 0.01468066 Iteration 9 RMS(Cart)= 0.00003861 RMS(Int)= 0.01470657 Iteration 10 RMS(Cart)= 0.00001903 RMS(Int)= 0.01471937 Iteration 11 RMS(Cart)= 0.00000938 RMS(Int)= 0.01472568 Iteration 12 RMS(Cart)= 0.00000462 RMS(Int)= 0.01472879 Iteration 13 RMS(Cart)= 0.00000228 RMS(Int)= 0.01473032 Iteration 14 RMS(Cart)= 0.00000112 RMS(Int)= 0.01473108 Iteration 15 RMS(Cart)= 0.00000055 RMS(Int)= 0.01473145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000971 0.063677 0.035044 2 1 0 -0.428337 0.938846 0.532554 3 1 0 -0.350665 -0.832503 0.555018 4 1 0 -0.381093 0.024458 -0.991164 5 6 0 1.516013 0.139264 0.037792 6 1 0 1.819617 0.173105 1.088672 7 1 0 2.005189 -0.730246 -0.421293 8 8 0 2.009562 1.333208 -0.577476 9 1 0 1.348686 1.624190 -1.226146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093654 0.000000 3 H 1.093526 1.773194 0.000000 4 H 1.095049 1.777654 1.768046 0.000000 5 C 1.518868 2.159773 2.167104 2.161236 0.000000 6 H 2.106336 2.439042 2.450747 3.031656 1.094381 7 H 2.205274 3.101249 2.552193 2.566841 1.098225 8 O 2.455429 2.707589 3.397576 2.756664 1.430961 9 H 2.418135 2.592399 3.477885 2.367804 1.957178 6 7 8 9 6 H 0.000000 7 H 1.769315 0.000000 8 O 2.039109 2.069361 0.000000 9 H 2.772328 2.573355 0.970670 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 -1.201432 -0.238698 -0.011546 2 1 0 -1.240946 -0.841056 -0.923513 3 1 0 -2.078540 0.414071 0.007783 4 1 0 -1.263924 -0.908224 0.852723 5 6 0 0.082697 0.571135 0.034770 6 1 0 0.073105 1.212495 -0.851929 7 1 0 0.165768 1.222687 0.914928 8 8 0 1.253605 -0.246554 -0.054709 9 1 0 1.028102 -1.122170 0.298342 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0211403 9.3178033 8.0892433 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 81.6138132277 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) = -154.071503492 A.U. after 11 cycles Convg = 0.4317D-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 = 0.1626662391D-01 E2= -0.5386462120D-01 alpha-beta T2 = 0.1019643875D+00 E2= -0.3351863671D+00 beta-beta T2 = 0.1626662391D-01 E2= -0.5386462120D-01 ANorm= 0.1065127990D+01 E2 = -0.4429156095D+00 EUMP2 = -0.15451441910114D+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=3.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.39D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.73D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.80D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-06 Max=3.15D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.47D-07 Max=4.47D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.79D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.79D-08 Max=6.18D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-08 Max=9.34D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.98D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.78D-10 Max=2.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.27D-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 -0.000174000 -0.003480977 -0.006579022 2 1 0.001658046 -0.000050377 -0.000270161 3 1 0.000068383 -0.000208295 -0.000157407 4 1 -0.001713166 -0.000018361 -0.000130423 5 6 -0.000070904 0.004853158 0.008060566 6 1 0.006431277 0.000371054 -0.001231065 7 1 -0.005678216 -0.001537315 -0.000781220 8 8 -0.001343534 0.001649005 0.002516426 9 1 0.000822114 -0.001577892 -0.001427696 ------------------------------------------------------------------- Cartesian Forces: Max 0.008060566 RMS 0.003006799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007943669 RMS 0.002476400 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 --- 0.00466 0.04495 0.05465 0.05734 0.05846 Eigenvalues --- 0.11328 0.12206 0.14111 0.15553 0.16710 Eigenvalues --- 0.17932 0.25618 0.33496 0.34210 0.34385 Eigenvalues --- 0.34636 0.35623 0.36647 0.40251 0.52905 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92125174D-03 EMin= 4.66177966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03130769 RMS(Int)= 0.00106701 Iteration 2 RMS(Cart)= 0.00093317 RMS(Int)= 0.00051433 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00051433 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06671 -0.00081 0.00000 -0.00002 -0.00002 2.06668 R2 2.06646 0.00007 0.00000 0.00004 0.00004 2.06650 R3 2.06934 0.00072 0.00000 0.00039 0.00039 2.06974 R4 2.87025 0.00036 0.00000 0.00034 0.00034 2.87059 R5 2.06808 0.00061 0.00000 -0.00229 -0.00229 2.06579 R6 2.07535 -0.00099 0.00000 0.00126 0.00126 2.07661 R7 2.70412 -0.00059 0.00000 -0.00098 -0.00098 2.70314 R8 1.83430 -0.00008 0.00000 0.00016 0.00016 1.83446 A1 1.89077 0.00100 0.00000 0.00288 0.00288 1.89365 A2 1.89581 -0.00012 0.00000 -0.00225 -0.00225 1.89356 A3 1.92798 -0.00256 0.00000 -0.00030 -0.00030 1.92768 A4 1.88100 -0.00088 0.00000 -0.00159 -0.00159 1.87941 A5 1.93833 -0.00012 0.00000 0.00039 0.00039 1.93872 A6 1.92855 0.00270 0.00000 0.00081 0.00081 1.92937 A7 1.85496 0.00794 0.00000 0.07652 0.07692 1.93188 A8 1.98746 -0.00726 0.00000 -0.07179 -0.07140 1.91606 A9 1.96625 -0.00031 0.00000 0.00098 0.00003 1.96628 A10 1.87792 -0.00055 0.00000 -0.00213 -0.00066 1.87727 A11 1.86648 -0.00335 0.00000 -0.01369 -0.01465 1.85183 A12 1.90417 0.00374 0.00000 0.01458 0.01348 1.91765 A13 1.87825 -0.00076 0.00000 -0.00623 -0.00623 1.87201 D1 1.04523 -0.00010 0.00000 0.01228 0.01297 1.05820 D2 3.10950 0.00032 0.00000 0.01923 0.01849 3.12799 D3 -0.99330 -0.00077 0.00000 -0.01877 -0.01872 -1.01202 D4 -1.05314 0.00042 0.00000 0.00860 0.00928 -1.04386 D5 1.01112 0.00084 0.00000 0.01555 0.01481 1.02593 D6 -3.09168 -0.00024 0.00000 -0.02245 -0.02240 -3.11408 D7 -3.13964 -0.00016 0.00000 0.00981 0.01049 -3.12915 D8 -1.07538 0.00026 0.00000 0.01676 0.01602 -1.05935 D9 1.10501 -0.00083 0.00000 -0.02124 -0.02119 1.08382 D10 -0.47328 0.00345 0.00000 0.00000 0.00000 -0.47327 D11 -2.50495 -0.00395 0.00000 -0.08499 -0.08478 -2.58974 D12 1.75191 -0.00342 0.00000 -0.08259 -0.08290 1.66901 Item Value Threshold Converged? Maximum Force 0.006482 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.115451 0.001800 NO RMS Displacement 0.031295 0.001200 NO Predicted change in Energy=-9.885967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001703 0.062797 0.032931 2 1 0 -0.445912 0.932975 0.524379 3 1 0 -0.350981 -0.839435 0.542664 4 1 0 -0.365408 0.023552 -0.999430 5 6 0 1.514353 0.153930 0.060921 6 1 0 1.880711 0.180533 1.090527 7 1 0 1.949175 -0.731733 -0.422912 8 8 0 2.006710 1.341572 -0.566178 9 1 0 1.351055 1.609808 -1.229901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093642 0.000000 3 H 1.093547 1.775045 0.000000 4 H 1.095258 1.776379 1.767203 0.000000 5 C 1.519050 2.159708 2.167561 2.162138 0.000000 6 H 2.162372 2.509953 2.514148 3.072069 1.093167 7 H 2.155225 3.066766 2.496929 2.502023 1.098892 8 O 2.455182 2.715072 3.397797 2.748058 1.430441 9 H 2.412041 2.600902 3.469540 2.348525 1.952554 6 7 8 9 6 H 0.000000 7 H 1.768449 0.000000 8 O 2.026957 2.079045 0.000000 9 H 2.776283 2.547900 0.970753 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 -1.201684 -0.237286 -0.018833 2 1 0 -1.247189 -0.826515 -0.939046 3 1 0 -2.078479 0.415122 0.019119 4 1 0 -1.258697 -0.921169 0.834772 5 6 0 0.083429 0.571135 0.030680 6 1 0 0.136869 1.263579 -0.813524 7 1 0 0.111387 1.169093 0.952216 8 8 0 1.253234 -0.247811 -0.053269 9 1 0 1.019769 -1.120721 0.301532 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0197713 9.3211474 8.0927641 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 81.6257984264 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) = -154.072469159 A.U. after 10 cycles Convg = 0.7269D-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 = 0.1627034513D-01 E2= -0.5386892891D-01 alpha-beta T2 = 0.1019558506D+00 E2= -0.3351754806D+00 beta-beta T2 = 0.1627034513D-01 E2= -0.5386892891D-01 ANorm= 0.1065127476D+01 E2 = -0.4429133384D+00 EUMP2 = -0.15451538249728D+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=3.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.94D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=7.74D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.48D-07 Max=4.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.80D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.87D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.84D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.79D-10 Max=2.50D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.31D-11 Max=2.33D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197370 0.001169314 0.001320909 2 1 0.000177962 -0.000209494 -0.000055796 3 1 0.000031202 -0.000053771 0.000038600 4 1 0.000017392 -0.000058246 -0.000067175 5 6 0.000612478 -0.001120668 -0.002008609 6 1 0.000017693 -0.000229543 0.000150670 7 1 -0.000018267 -0.000012439 0.000004549 8 8 -0.001929261 0.001601509 0.002350565 9 1 0.001288171 -0.001086662 -0.001733713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350565 RMS 0.000993368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002083868 RMS 0.000529829 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= -9.63D-04 DEPred=-9.89D-04 R= 9.75D-01 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.6955D-01 5.0217D-01 Trust test= 9.75D-01 RLast= 1.67D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.04579 0.05460 0.05690 0.05854 Eigenvalues --- 0.11337 0.12364 0.14123 0.15564 0.16713 Eigenvalues --- 0.17918 0.25638 0.33501 0.34211 0.34390 Eigenvalues --- 0.34607 0.35601 0.36639 0.40257 0.52903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.74089205D-06 EMin= 4.66287957D-03 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00100312 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 -0.00026 0.00000 -0.00077 -0.00077 2.06591 R2 2.06650 0.00005 0.00000 0.00017 0.00017 2.06667 R3 2.06974 0.00006 0.00000 0.00011 0.00011 2.06984 R4 2.87059 -0.00010 0.00000 -0.00010 -0.00010 2.87048 R5 2.06579 0.00014 -0.00001 0.00040 0.00040 2.06618 R6 2.07661 0.00000 0.00000 0.00012 0.00012 2.07672 R7 2.70314 -0.00006 0.00000 -0.00085 -0.00086 2.70228 R8 1.83446 0.00002 0.00000 -0.00014 -0.00014 1.83432 A1 1.89365 0.00005 0.00001 -0.00002 -0.00001 1.89364 A2 1.89356 0.00009 -0.00001 0.00092 0.00091 1.89448 A3 1.92768 -0.00009 0.00000 -0.00059 -0.00060 1.92709 A4 1.87941 0.00003 0.00000 0.00008 0.00007 1.87948 A5 1.93872 -0.00006 0.00000 -0.00018 -0.00018 1.93854 A6 1.92937 -0.00001 0.00000 -0.00016 -0.00015 1.92921 A7 1.93188 -0.00087 0.00021 0.00007 0.00028 1.93216 A8 1.91606 0.00091 -0.00019 -0.00015 -0.00035 1.91571 A9 1.96628 -0.00032 0.00000 -0.00115 -0.00115 1.96513 A10 1.87727 -0.00008 0.00000 -0.00080 -0.00079 1.87647 A11 1.85183 0.00029 -0.00004 0.00206 0.00202 1.85385 A12 1.91765 0.00004 0.00004 0.00004 0.00007 1.91772 A13 1.87201 0.00057 -0.00002 0.00299 0.00297 1.87498 D1 1.05820 -0.00015 0.00004 0.00180 0.00184 1.06004 D2 3.12799 -0.00021 0.00005 0.00076 0.00081 3.12880 D3 -1.01202 0.00028 -0.00005 -0.00010 -0.00015 -1.01217 D4 -1.04386 -0.00012 0.00003 0.00234 0.00237 -1.04149 D5 1.02593 -0.00018 0.00004 0.00130 0.00134 1.02728 D6 -3.11408 0.00032 -0.00006 0.00044 0.00038 -3.11370 D7 -3.12915 -0.00010 0.00003 0.00246 0.00249 -3.12665 D8 -1.05935 -0.00016 0.00004 0.00142 0.00147 -1.05789 D9 1.08382 0.00033 -0.00006 0.00056 0.00050 1.08432 D10 -0.47327 -0.00208 0.00000 0.00000 0.00000 -0.47328 D11 -2.58974 -0.00101 -0.00023 -0.00077 -0.00100 -2.59074 D12 1.66901 -0.00110 -0.00023 -0.00098 -0.00120 1.66781 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-1.884708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001611 0.062980 0.032857 2 1 0 -0.445172 0.933227 0.523860 3 1 0 -0.350991 -0.838943 0.543256 4 1 0 -0.364787 0.022821 -0.999714 5 6 0 1.514386 0.154023 0.061339 6 1 0 1.880865 0.179021 1.091166 7 1 0 1.948982 -0.731584 -0.422944 8 8 0 2.005337 1.341456 -0.566222 9 1 0 1.350990 1.610999 -1.230598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093234 0.000000 3 H 1.093636 1.774777 0.000000 4 H 1.095314 1.776676 1.767367 0.000000 5 C 1.518995 2.158924 2.167454 2.162022 0.000000 6 H 2.162683 2.510201 2.513491 3.072317 1.093378 7 H 2.154970 3.065943 2.496987 2.501062 1.098955 8 O 2.453821 2.712918 3.396670 2.746671 1.429988 9 H 2.412925 2.600711 3.470664 2.349363 1.954118 6 7 8 9 6 H 0.000000 7 H 1.768155 0.000000 8 O 2.028222 2.078749 0.000000 9 H 2.778833 2.549037 0.970680 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 -1.201109 -0.237713 -0.018871 2 1 0 -1.245710 -0.826365 -0.939013 3 1 0 -2.078276 0.414363 0.018726 4 1 0 -1.257783 -0.921277 0.835086 5 6 0 0.083441 0.571499 0.030673 6 1 0 0.135782 1.265662 -0.812460 7 1 0 0.111127 1.168587 0.952856 8 8 0 1.252449 -0.247782 -0.053365 9 1 0 1.021275 -1.121432 0.300912 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9922059 9.3301208 8.0978866 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 81.6379790231 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) = -154.072505884 A.U. after 8 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 = 0.1626718835D-01 E2= -0.5386539825D-01 alpha-beta T2 = 0.1019339683D+00 E2= -0.3351476394D+00 beta-beta T2 = 0.1626718835D-01 E2= -0.5386539825D-01 ANorm= 0.1065114240D+01 E2 = -0.4428784359D+00 EUMP2 = -0.15451538432007D+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=3.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.36D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.94D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=7.76D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.59D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.80D-06 Max=3.02D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.48D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.79D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.85D-08 Max=6.23D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.85D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.77D-10 Max=2.49D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.30D-11 Max=2.33D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108568 0.000779521 0.001367844 2 1 0.000007101 0.000003319 0.000007687 3 1 0.000004076 -0.000015120 -0.000000692 4 1 0.000013223 -0.000008286 0.000002144 5 6 0.000330468 -0.001358421 -0.002278789 6 1 0.000001677 0.000014367 -0.000009516 7 1 -0.000002714 0.000003836 0.000005461 8 8 -0.001342638 0.001908904 0.002541129 9 1 0.001097375 -0.001328119 -0.001635267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541129 RMS 0.001003419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002113611 RMS 0.000516217 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= -1.82D-06 DEPred=-1.88D-06 R= 9.67D-01 SS= 1.41D+00 RLast= 6.37D-03 DXNew= 8.6955D-01 1.9112D-02 Trust test= 9.67D-01 RLast= 6.37D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00469 0.04579 0.05440 0.05769 0.05855 Eigenvalues --- 0.11332 0.12434 0.14157 0.15351 0.16707 Eigenvalues --- 0.18267 0.25592 0.33517 0.34211 0.34416 Eigenvalues --- 0.34745 0.35646 0.36569 0.40275 0.52872 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=-2.83174439D-07. DIIS coeffs: 0.96865 0.03135 Iteration 1 RMS(Cart)= 0.00011644 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06591 0.00000 0.00002 -0.00002 0.00001 2.06592 R2 2.06667 0.00001 -0.00001 0.00004 0.00003 2.06670 R3 2.06984 -0.00001 0.00000 -0.00001 -0.00001 2.06983 R4 2.87048 0.00001 0.00000 0.00003 0.00003 2.87052 R5 2.06618 -0.00001 -0.00001 -0.00001 -0.00002 2.06616 R6 2.07672 -0.00001 0.00000 -0.00002 -0.00002 2.07670 R7 2.70228 0.00000 0.00003 0.00001 0.00004 2.70232 R8 1.83432 0.00001 0.00000 0.00002 0.00003 1.83435 A1 1.89364 0.00001 0.00000 0.00007 0.00007 1.89371 A2 1.89448 0.00001 -0.00003 0.00015 0.00012 1.89460 A3 1.92709 -0.00001 0.00002 -0.00002 0.00000 1.92709 A4 1.87948 0.00001 0.00000 -0.00002 -0.00002 1.87945 A5 1.93854 -0.00001 0.00001 -0.00008 -0.00008 1.93847 A6 1.92921 -0.00001 0.00000 -0.00010 -0.00009 1.92912 A7 1.93216 -0.00089 -0.00001 0.00004 0.00003 1.93219 A8 1.91571 0.00086 0.00001 0.00001 0.00002 1.91573 A9 1.96513 0.00004 0.00004 -0.00004 0.00000 1.96512 A10 1.87647 0.00000 0.00002 0.00001 0.00004 1.87651 A11 1.85385 0.00000 -0.00006 -0.00005 -0.00011 1.85374 A12 1.91772 -0.00004 0.00000 0.00003 0.00002 1.91774 A13 1.87498 -0.00002 -0.00009 -0.00002 -0.00011 1.87487 D1 1.06004 -0.00019 -0.00006 -0.00026 -0.00032 1.05972 D2 3.12880 -0.00020 -0.00003 -0.00021 -0.00024 3.12856 D3 -1.01217 0.00039 0.00000 -0.00020 -0.00020 -1.01237 D4 -1.04149 -0.00019 -0.00007 -0.00028 -0.00036 -1.04185 D5 1.02728 -0.00021 -0.00004 -0.00024 -0.00028 1.02699 D6 -3.11370 0.00039 -0.00001 -0.00023 -0.00024 -3.11394 D7 -3.12665 -0.00019 -0.00008 -0.00014 -0.00022 -3.12687 D8 -1.05789 -0.00020 -0.00005 -0.00010 -0.00014 -1.05803 D9 1.08432 0.00040 -0.00002 -0.00009 -0.00010 1.08422 D10 -0.47328 -0.00211 0.00000 0.00000 0.00000 -0.47328 D11 -2.59074 -0.00103 0.00003 0.00000 0.00003 -2.59071 D12 1.66781 -0.00101 0.00004 0.00000 0.00004 1.66784 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.266054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.099 -DE/DX = 0.0 ! ! R7 R(5,8) 1.43 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4973 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5455 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4139 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6861 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0704 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5358 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7046 -DE/DX = -0.0009 ! ! A8 A(1,5,7) 109.7623 -DE/DX = 0.0009 ! ! A9 A(1,5,8) 112.5934 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5139 -DE/DX = 0.0 ! ! A11 A(6,5,8) 106.2177 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8772 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.4286 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.7358 -DE/DX = -0.0002 ! ! D2 D(2,1,5,7) 179.2673 -DE/DX = -0.0002 ! ! D3 D(2,1,5,8) -57.9933 -DE/DX = 0.0004 ! ! D4 D(3,1,5,6) -59.6729 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) 58.8586 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) -178.402 -DE/DX = 0.0004 ! ! D7 D(4,1,5,6) -179.144 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) -60.6126 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) 62.1269 -DE/DX = 0.0004 ! ! D10 D(1,5,8,9) -27.1167 -DE/DX = -0.0021 ! ! D11 D(6,5,8,9) -148.4385 -DE/DX = -0.001 ! ! D12 D(7,5,8,9) 95.5582 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02292019 RMS(Int)= 0.02132502 Iteration 2 RMS(Cart)= 0.00061243 RMS(Int)= 0.02131230 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.02131230 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02131230 Iteration 1 RMS(Cart)= 0.01128523 RMS(Int)= 0.01049500 Iteration 2 RMS(Cart)= 0.00555979 RMS(Int)= 0.01173432 Iteration 3 RMS(Cart)= 0.00273953 RMS(Int)= 0.01309599 Iteration 4 RMS(Cart)= 0.00135027 RMS(Int)= 0.01389544 Iteration 5 RMS(Cart)= 0.00066566 RMS(Int)= 0.01431484 Iteration 6 RMS(Cart)= 0.00032819 RMS(Int)= 0.01452716 Iteration 7 RMS(Cart)= 0.00016182 RMS(Int)= 0.01463312 Iteration 8 RMS(Cart)= 0.00007979 RMS(Int)= 0.01468567 Iteration 9 RMS(Cart)= 0.00003934 RMS(Int)= 0.01471165 Iteration 10 RMS(Cart)= 0.00001940 RMS(Int)= 0.01472448 Iteration 11 RMS(Cart)= 0.00000957 RMS(Int)= 0.01473081 Iteration 12 RMS(Cart)= 0.00000472 RMS(Int)= 0.01473393 Iteration 13 RMS(Cart)= 0.00000233 RMS(Int)= 0.01473547 Iteration 14 RMS(Cart)= 0.00000115 RMS(Int)= 0.01473623 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.01473661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007579 0.062604 0.043816 2 1 0 -0.437786 0.926353 0.557713 3 1 0 -0.348307 -0.846223 0.547825 4 1 0 -0.393218 0.039214 -0.981123 5 6 0 1.508986 0.149235 0.040551 6 1 0 1.820205 0.168056 1.088652 7 1 0 2.001592 -0.709494 -0.436882 8 8 0 1.989723 1.363751 -0.541690 9 1 0 1.404384 1.580503 -1.285862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093265 0.000000 3 H 1.093657 1.774860 0.000000 4 H 1.095338 1.776800 1.767398 0.000000 5 C 1.519041 2.159002 2.167441 2.162014 0.000000 6 H 2.107984 2.440376 2.454323 3.033119 1.093494 7 H 2.205442 3.100932 2.551542 2.567465 1.099099 8 O 2.454591 2.700519 3.396676 2.761505 1.430091 9 H 2.462864 2.687056 3.510460 2.387428 1.954185 6 7 8 9 6 H 0.000000 7 H 1.769251 0.000000 8 O 2.028900 2.075926 0.000000 9 H 2.793963 2.514261 0.971286 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 -1.203468 -0.239582 -0.016075 2 1 0 -1.241640 -0.828487 -0.936381 3 1 0 -2.079968 0.413796 0.014443 4 1 0 -1.267766 -0.922703 0.837726 5 6 0 0.081794 0.567919 0.043347 6 1 0 0.076955 1.222363 -0.832671 7 1 0 0.164205 1.206145 0.934353 8 8 0 1.250448 -0.248091 -0.072991 9 1 0 1.074679 -1.076403 0.402825 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0689399 9.2888618 8.0994106 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 81.5991535922 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) = -154.072189152 A.U. after 11 cycles Convg = 0.3740D-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 = 0.1627418571D-01 E2= -0.5387554603D-01 alpha-beta T2 = 0.1020064006D+00 E2= -0.3352395107D+00 beta-beta T2 = 0.1627418571D-01 E2= -0.5387554603D-01 ANorm= 0.1065154811D+01 E2 = -0.4429906027D+00 EUMP2 = -0.15451517975509D+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=3.02D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.93D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=8.07D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.89D-06 Max=3.06D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.44D-07 Max=4.60D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.79D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.82D-08 Max=6.35D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=9.78D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.81D-09 Max=1.95D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.85D-10 Max=2.42D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.40D-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 -0.000255272 -0.003237365 -0.006779199 2 1 0.001629315 -0.000027956 -0.000256591 3 1 0.000108858 -0.000204349 -0.000081774 4 1 -0.001666435 0.000039880 -0.000047758 5 6 0.000172763 0.004435656 0.008165280 6 1 0.006343704 0.000327980 -0.001182701 7 1 -0.005590882 -0.001338689 -0.000765075 8 8 -0.001889354 0.001573905 0.002249444 9 1 0.001147303 -0.001569062 -0.001301625 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165280 RMS 0.002983945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007837177 RMS 0.002426737 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 --- 0.00469 0.04552 0.05442 0.05809 0.05845 Eigenvalues --- 0.11333 0.12443 0.14163 0.15354 0.16737 Eigenvalues --- 0.18287 0.25611 0.33515 0.34215 0.34415 Eigenvalues --- 0.34764 0.35653 0.36569 0.40272 0.52875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82286171D-03 EMin= 4.69087089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02992243 RMS(Int)= 0.00098332 Iteration 2 RMS(Cart)= 0.00085637 RMS(Int)= 0.00047955 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00047955 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001295 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001374 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 -0.00078 0.00000 -0.00066 -0.00066 2.06531 R2 2.06671 0.00010 0.00000 0.00030 0.00030 2.06701 R3 2.06989 0.00063 0.00000 0.00008 0.00008 2.06996 R4 2.87057 0.00036 0.00000 0.00057 0.00057 2.87115 R5 2.06640 0.00068 0.00000 -0.00182 -0.00182 2.06459 R6 2.07700 -0.00113 0.00000 0.00077 0.00077 2.07777 R7 2.70248 -0.00063 0.00000 -0.00174 -0.00174 2.70074 R8 1.83546 -0.00004 0.00000 0.00017 0.00017 1.83563 A1 1.89370 0.00099 0.00000 0.00280 0.00280 1.89650 A2 1.89460 -0.00014 0.00000 -0.00091 -0.00091 1.89369 A3 1.92711 -0.00253 0.00000 -0.00173 -0.00173 1.92538 A4 1.87947 -0.00080 0.00000 -0.00070 -0.00070 1.87877 A5 1.93845 -0.00019 0.00000 -0.00016 -0.00016 1.93828 A6 1.92912 0.00269 0.00000 0.00075 0.00075 1.92987 A7 1.85779 0.00784 0.00000 0.07401 0.07438 1.93217 A8 1.98650 -0.00698 0.00000 -0.06818 -0.06786 1.91864 A9 1.96592 -0.00052 0.00000 -0.00101 -0.00191 1.96401 A10 1.87784 -0.00059 0.00000 -0.00222 -0.00087 1.87697 A11 1.85453 -0.00312 0.00000 -0.01111 -0.01194 1.84259 A12 1.91347 0.00367 0.00000 0.01400 0.01288 1.92635 A13 1.87431 -0.00078 0.00000 -0.00346 -0.00346 1.87085 D1 1.04533 -0.00010 0.00000 0.01148 0.01209 1.05741 D2 3.11080 0.00035 0.00000 0.01854 0.01783 3.12863 D3 -0.98033 -0.00083 0.00000 -0.01962 -0.01952 -0.99985 D4 -1.05623 0.00046 0.00000 0.00921 0.00982 -1.04641 D5 1.00925 0.00091 0.00000 0.01627 0.01556 1.02481 D6 -3.08189 -0.00027 0.00000 -0.02188 -0.02178 -3.10367 D7 -3.14126 -0.00017 0.00000 0.00970 0.01031 -3.13095 D8 -1.07578 0.00028 0.00000 0.01677 0.01605 -1.05973 D9 1.11627 -0.00090 0.00000 -0.02139 -0.02129 1.09498 D10 -0.64781 0.00333 0.00000 0.00000 0.00000 -0.64781 D11 -2.67541 -0.00395 0.00000 -0.08198 -0.08183 -2.75724 D12 1.58328 -0.00341 0.00000 -0.08036 -0.08068 1.50260 Item Value Threshold Converged? Maximum Force 0.006418 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.110800 0.001800 NO RMS Displacement 0.029916 0.001200 NO Predicted change in Energy=-9.358211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008491 0.061868 0.041337 2 1 0 -0.453386 0.920793 0.550045 3 1 0 -0.348632 -0.852552 0.535879 4 1 0 -0.377865 0.038877 -0.989627 5 6 0 1.507338 0.162819 0.063255 6 1 0 1.878838 0.175054 1.090612 7 1 0 1.948422 -0.710588 -0.438267 8 8 0 1.984305 1.371594 -0.531637 9 1 0 1.407470 1.566134 -1.288597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092917 0.000000 3 H 1.093815 1.776493 0.000000 4 H 1.095378 1.775970 1.767107 0.000000 5 C 1.519345 2.157761 2.167712 2.162848 0.000000 6 H 2.162360 2.507511 2.515020 3.072238 1.092532 7 H 2.157827 3.067059 2.499114 2.505455 1.099509 8 O 2.452533 2.704736 3.395440 2.750589 1.429172 9 H 2.456926 2.694412 3.501806 2.368400 1.951095 6 7 8 9 6 H 0.000000 7 H 1.768241 0.000000 8 O 2.018545 2.084584 0.000000 9 H 2.796056 2.489810 0.971376 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 -1.203032 -0.238597 -0.022973 2 1 0 -1.245743 -0.812843 -0.951889 3 1 0 -2.079568 0.413891 0.025753 4 1 0 -1.260957 -0.935970 0.819742 5 6 0 0.082564 0.568713 0.039490 6 1 0 0.137523 1.272661 -0.794214 7 1 0 0.112840 1.153875 0.969860 8 8 0 1.248991 -0.249580 -0.071755 9 1 0 1.066781 -1.075667 0.405687 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0219114 9.3046226 8.1099205 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 81.6259641532 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) = -154.073142389 A.U. after 10 cycles Convg = 0.3600D-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 = 0.1627614315D-01 E2= -0.5387834108D-01 alpha-beta T2 = 0.1019808741D+00 E2= -0.3352096852D+00 beta-beta T2 = 0.1627614315D-01 E2= -0.5387834108D-01 ANorm= 0.1065144666D+01 E2 = -0.4429663673D+00 EUMP2 = -0.15451610875668D+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=2.98D-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=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=8.22D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.74D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.85D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.78D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.83D-08 Max=6.37D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-09 Max=2.00D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=2.45D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.50D-11 Max=2.70D-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 0.000041131 0.000617826 0.001179948 2 1 0.000015626 -0.000037696 -0.000030119 3 1 -0.000013281 0.000004887 0.000021246 4 1 -0.000068043 0.000034654 -0.000037583 5 6 0.000298887 -0.000932883 -0.001775458 6 1 0.000131759 -0.000195059 0.000129005 7 1 -0.000050182 0.000073804 -0.000068356 8 8 -0.001773615 0.001631252 0.001923547 9 1 0.001417717 -0.001196785 -0.001342230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923547 RMS 0.000876297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001912996 RMS 0.000472562 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= -9.29D-04 DEPred=-9.36D-04 R= 9.93D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.6955D-01 4.8524D-01 Trust test= 9.93D-01 RLast= 1.62D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.04573 0.05440 0.05763 0.05844 Eigenvalues --- 0.11340 0.12583 0.14162 0.15353 0.16751 Eigenvalues --- 0.18280 0.25594 0.33515 0.34207 0.34411 Eigenvalues --- 0.34744 0.35633 0.36572 0.40275 0.52873 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30847883D-06 EMin= 4.69214517D-03 Quartic linear search produced a step of 0.01911. Iteration 1 RMS(Cart)= 0.00095761 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000947 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06531 -0.00005 -0.00001 -0.00009 -0.00010 2.06521 R2 2.06701 0.00001 0.00001 0.00004 0.00005 2.06706 R3 2.06996 0.00006 0.00000 0.00012 0.00012 2.07008 R4 2.87115 -0.00003 0.00001 -0.00011 -0.00010 2.87105 R5 2.06459 0.00016 -0.00003 0.00039 0.00035 2.06494 R6 2.07777 -0.00005 0.00001 -0.00005 -0.00004 2.07773 R7 2.70074 0.00001 -0.00003 -0.00005 -0.00009 2.70066 R8 1.83563 -0.00004 0.00000 -0.00008 -0.00007 1.83556 A1 1.89650 -0.00001 0.00005 -0.00023 -0.00018 1.89632 A2 1.89369 -0.00004 -0.00002 -0.00030 -0.00032 1.89337 A3 1.92538 -0.00002 -0.00003 0.00014 0.00010 1.92548 A4 1.87877 -0.00001 -0.00001 0.00014 0.00013 1.87890 A5 1.93828 0.00001 0.00000 0.00021 0.00021 1.93849 A6 1.92987 0.00007 0.00001 0.00003 0.00005 1.92991 A7 1.93217 -0.00075 0.00142 0.00011 0.00154 1.93371 A8 1.91864 0.00076 -0.00130 0.00011 -0.00118 1.91747 A9 1.96401 -0.00005 -0.00004 -0.00024 -0.00029 1.96372 A10 1.87697 -0.00005 -0.00002 -0.00044 -0.00043 1.87654 A11 1.84259 0.00015 -0.00023 0.00169 0.00145 1.84404 A12 1.92635 -0.00010 0.00025 -0.00121 -0.00099 1.92536 A13 1.87085 0.00006 -0.00007 0.00028 0.00022 1.87107 D1 1.05741 -0.00011 0.00023 0.00071 0.00095 1.05836 D2 3.12863 -0.00015 0.00034 0.00031 0.00063 3.12927 D3 -0.99985 0.00024 -0.00037 -0.00135 -0.00172 -1.00156 D4 -1.04641 -0.00009 0.00019 0.00077 0.00097 -1.04543 D5 1.02481 -0.00013 0.00030 0.00037 0.00066 1.02547 D6 -3.10367 0.00026 -0.00042 -0.00128 -0.00170 -3.10536 D7 -3.13095 -0.00012 0.00020 0.00044 0.00065 -3.13030 D8 -1.05973 -0.00016 0.00031 0.00004 0.00033 -1.05939 D9 1.09498 0.00023 -0.00041 -0.00161 -0.00202 1.09296 D10 -0.64781 -0.00191 0.00000 0.00000 0.00000 -0.64781 D11 -2.75724 -0.00106 -0.00156 -0.00110 -0.00266 -2.75990 D12 1.50260 -0.00104 -0.00154 -0.00092 -0.00247 1.50013 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-9.975169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008414 0.061961 0.041426 2 1 0 -0.453929 0.920416 0.550271 3 1 0 -0.348742 -0.852758 0.535338 4 1 0 -0.377335 0.039651 -0.989782 5 6 0 1.507320 0.163382 0.064178 6 1 0 1.879988 0.174387 1.091324 7 1 0 1.947735 -0.709768 -0.438333 8 8 0 1.983902 1.371642 -0.531961 9 1 0 1.407476 1.565087 -1.289462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092864 0.000000 3 H 1.093839 1.776354 0.000000 4 H 1.095441 1.775775 1.767259 0.000000 5 C 1.519294 2.157750 2.167833 2.162884 0.000000 6 H 2.163559 2.509276 2.516225 3.073217 1.092717 7 H 2.156908 3.066403 2.498457 2.504331 1.099488 8 O 2.452215 2.705153 3.395337 2.749407 1.429126 9 H 2.456704 2.695375 3.501453 2.366920 1.951176 6 7 8 9 6 H 0.000000 7 H 1.768098 0.000000 8 O 2.019720 2.083828 0.000000 9 H 2.797402 2.488225 0.971338 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 -1.202886 -0.238574 -0.023086 2 1 0 -1.246455 -0.811462 -0.952738 3 1 0 -2.079639 0.413531 0.027378 4 1 0 -1.259828 -0.937477 0.818509 5 6 0 0.082591 0.568828 0.039392 6 1 0 0.137719 1.275356 -0.792359 7 1 0 0.112771 1.151619 0.971228 8 8 0 1.248817 -0.249665 -0.071913 9 1 0 1.066665 -1.075766 0.405448 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0133847 9.3067740 8.1109283 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 81.6277443610 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) = -154.073150262 A.U. after 8 cycles Convg = 0.8246D-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 = 0.1627556160D-01 E2= -0.5387731699D-01 alpha-beta T2 = 0.1019781031D+00 E2= -0.3352048938D+00 beta-beta T2 = 0.1627556160D-01 E2= -0.5387731699D-01 ANorm= 0.1065142820D+01 E2 = -0.4429595277D+00 EUMP2 = -0.15451610979022D+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=2.96D-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=3.01D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=8.23D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.61D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.47D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.91D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.82D-08 Max=6.35D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=9.78D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.78D-09 Max=2.00D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-10 Max=2.44D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.50D-11 Max=2.71D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035764 0.000665422 0.001330558 2 1 -0.000009723 0.000001554 -0.000002900 3 1 -0.000001658 0.000007510 0.000001824 4 1 -0.000011226 0.000006646 -0.000000474 5 6 0.000336653 -0.001174875 -0.002142748 6 1 0.000005345 -0.000020731 0.000005908 7 1 0.000009602 -0.000001393 0.000000658 8 8 -0.001668179 0.001735983 0.002138634 9 1 0.001374951 -0.001220116 -0.001331460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142748 RMS 0.000939318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002020281 RMS 0.000493430 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 11 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-06 DEPred=-9.98D-07 R= 1.04D+00 SS= 1.41D+00 RLast= 5.82D-03 DXNew= 8.6955D-01 1.7451D-02 Trust test= 1.04D+00 RLast= 5.82D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00469 0.04601 0.05442 0.05561 0.05871 Eigenvalues --- 0.11334 0.12400 0.14176 0.15238 0.16791 Eigenvalues --- 0.18362 0.25647 0.33512 0.34169 0.34436 Eigenvalues --- 0.34717 0.35638 0.36586 0.40293 0.52861 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=-2.59609366D-07. DIIS coeffs: 1.04634 -0.04634 Iteration 1 RMS(Cart)= 0.00007092 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 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 2.06521 0.00000 0.00000 0.00002 0.00002 2.06523 R2 2.06706 0.00000 0.00000 -0.00002 -0.00002 2.06704 R3 2.07008 0.00000 0.00001 0.00001 0.00001 2.07010 R4 2.87105 -0.00001 0.00000 -0.00002 -0.00003 2.87102 R5 2.06494 0.00001 0.00002 0.00001 0.00002 2.06496 R6 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R7 2.70066 0.00000 0.00000 0.00001 0.00000 2.70066 R8 1.83556 -0.00002 0.00000 -0.00003 -0.00004 1.83552 A1 1.89632 -0.00001 -0.00001 -0.00005 -0.00006 1.89626 A2 1.89337 -0.00001 -0.00001 -0.00009 -0.00011 1.89327 A3 1.92548 0.00001 0.00000 0.00004 0.00004 1.92552 A4 1.87890 0.00000 0.00001 0.00001 0.00002 1.87891 A5 1.93849 0.00000 0.00001 0.00000 0.00001 1.93850 A6 1.92991 0.00001 0.00000 0.00009 0.00009 1.93000 A7 1.93371 -0.00087 0.00007 -0.00005 0.00002 1.93373 A8 1.91747 0.00082 -0.00005 0.00005 0.00000 1.91746 A9 1.96372 0.00004 -0.00001 0.00005 0.00003 1.96375 A10 1.87654 -0.00001 -0.00002 -0.00011 -0.00013 1.87641 A11 1.84404 0.00002 0.00007 0.00007 0.00014 1.84418 A12 1.92536 -0.00006 -0.00005 -0.00002 -0.00006 1.92530 A13 1.87107 -0.00002 0.00001 -0.00013 -0.00012 1.87095 D1 1.05836 -0.00017 0.00004 0.00016 0.00020 1.05856 D2 3.12927 -0.00020 0.00003 0.00002 0.00005 3.12931 D3 -1.00156 0.00036 -0.00008 0.00007 -0.00001 -1.00157 D4 -1.04543 -0.00016 0.00005 0.00019 0.00024 -1.04520 D5 1.02547 -0.00019 0.00003 0.00005 0.00008 1.02555 D6 -3.10536 0.00037 -0.00008 0.00011 0.00003 -3.10533 D7 -3.13030 -0.00017 0.00003 0.00012 0.00015 -3.13015 D8 -1.05939 -0.00020 0.00002 -0.00002 0.00000 -1.05940 D9 1.09296 0.00036 -0.00009 0.00003 -0.00006 1.09290 D10 -0.64781 -0.00202 0.00000 0.00000 0.00000 -0.64781 D11 -2.75990 -0.00100 -0.00012 -0.00001 -0.00014 -2.76004 D12 1.50013 -0.00096 -0.00011 0.00009 -0.00002 1.50011 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.377693D-08 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) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5193 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0995 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4291 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.651 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4823 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3219 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6529 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0674 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5758 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7933 -DE/DX = -0.0009 ! ! A8 A(1,5,7) 109.8627 -DE/DX = 0.0008 ! ! A9 A(1,5,8) 112.5127 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5178 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.6558 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.3151 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 107.2044 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6397 -DE/DX = -0.0002 ! ! D2 D(2,1,5,7) 179.2937 -DE/DX = -0.0002 ! ! D3 D(2,1,5,8) -57.3854 -DE/DX = 0.0004 ! ! D4 D(3,1,5,6) -59.899 -DE/DX = -0.0002 ! ! D5 D(3,1,5,7) 58.755 -DE/DX = -0.0002 ! ! D6 D(3,1,5,8) -177.9241 -DE/DX = 0.0004 ! ! D7 D(4,1,5,6) -179.3528 -DE/DX = -0.0002 ! ! D8 D(4,1,5,7) -60.6988 -DE/DX = -0.0002 ! ! D9 D(4,1,5,8) 62.6221 -DE/DX = 0.0004 ! ! D10 D(1,5,8,9) -37.1167 -DE/DX = -0.002 ! ! D11 D(6,5,8,9) -158.1306 -DE/DX = -0.001 ! ! D12 D(7,5,8,9) 85.9512 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02336830 RMS(Int)= 0.02132607 Iteration 2 RMS(Cart)= 0.00061616 RMS(Int)= 0.02131326 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.02131326 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.02131326 Iteration 1 RMS(Cart)= 0.01149891 RMS(Int)= 0.01049762 Iteration 2 RMS(Cart)= 0.00566384 RMS(Int)= 0.01173742 Iteration 3 RMS(Cart)= 0.00279099 RMS(Int)= 0.01309986 Iteration 4 RMS(Cart)= 0.00137593 RMS(Int)= 0.01390004 Iteration 5 RMS(Cart)= 0.00067850 RMS(Int)= 0.01431998 Iteration 6 RMS(Cart)= 0.00033464 RMS(Int)= 0.01453264 Iteration 7 RMS(Cart)= 0.00016505 RMS(Int)= 0.01463882 Iteration 8 RMS(Cart)= 0.00008141 RMS(Int)= 0.01469149 Iteration 9 RMS(Cart)= 0.00004016 RMS(Int)= 0.01471755 Iteration 10 RMS(Cart)= 0.00001981 RMS(Int)= 0.01473042 Iteration 11 RMS(Cart)= 0.00000977 RMS(Int)= 0.01473677 Iteration 12 RMS(Cart)= 0.00000482 RMS(Int)= 0.01473990 Iteration 13 RMS(Cart)= 0.00000238 RMS(Int)= 0.01474145 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.01474221 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.01474259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015889 0.059955 0.052977 2 1 0 -0.448265 0.912160 0.583282 3 1 0 -0.345457 -0.860739 0.543066 4 1 0 -0.409329 0.051305 -0.969376 5 6 0 1.500094 0.159763 0.041011 6 1 0 1.819161 0.165957 1.086228 7 1 0 1.998261 -0.686731 -0.453470 8 8 0 1.964915 1.392833 -0.512252 9 1 0 1.474508 1.539496 -1.338466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092898 0.000000 3 H 1.093837 1.776332 0.000000 4 H 1.095480 1.775763 1.767310 0.000000 5 C 1.519312 2.157837 2.167843 2.162994 0.000000 6 H 2.108613 2.439465 2.456563 3.033944 1.092850 7 H 2.206995 3.101096 2.552720 2.570476 1.099652 8 O 2.453493 2.693451 3.395600 2.765084 1.429202 9 H 2.519214 2.789932 3.551558 2.428946 1.951224 6 7 8 9 6 H 0.000000 7 H 1.769130 0.000000 8 O 2.020298 2.080662 0.000000 9 H 2.807941 2.452269 0.971925 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 -1.206109 -0.240609 -0.018221 2 1 0 -1.243897 -0.819063 -0.944713 3 1 0 -2.081709 0.413782 0.021476 4 1 0 -1.271219 -0.934354 0.827093 5 6 0 0.080727 0.564254 0.049302 6 1 0 0.078343 1.227153 -0.819537 7 1 0 0.165878 1.193484 0.947106 8 8 0 1.246317 -0.251012 -0.089830 9 1 0 1.134358 -1.014778 0.500734 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1341941 9.2537969 8.1100462 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 81.5799353340 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) = -154.072769334 A.U. after 11 cycles Convg = 0.3202D-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 = 0.1627926829D-01 E2= -0.5388244840D-01 alpha-beta T2 = 0.1020440271D+00 E2= -0.3352875842D+00 beta-beta T2 = 0.1627926829D-01 E2= -0.5388244840D-01 ANorm= 0.1065177245D+01 E2 = -0.4430524810D+00 EUMP2 = -0.15451582181480D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.30D-03 Max=2.30D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.00D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.57D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.88D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.26D-07 Max=4.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.38D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-08 Max=9.36D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-09 Max=2.24D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.63D-10 Max=2.83D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.22D-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 -0.000333168 -0.003232366 -0.007289315 2 1 0.001594132 -0.000006428 -0.000222159 3 1 0.000137081 -0.000180633 -0.000002871 4 1 -0.001608956 0.000078121 0.000038789 5 6 0.000269768 0.004330773 0.008873635 6 1 0.006249668 0.000212672 -0.001093227 7 1 -0.005500619 -0.001172739 -0.000724998 8 8 -0.002005924 0.001142756 0.001163314 9 1 0.001198018 -0.001172155 -0.000743168 ------------------------------------------------------------------- Cartesian Forces: Max 0.008873635 RMS 0.003036826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007884259 RMS 0.002412774 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 --- 0.00469 0.04559 0.05441 0.05593 0.05846 Eigenvalues --- 0.11335 0.12412 0.14184 0.15240 0.16822 Eigenvalues --- 0.18382 0.25669 0.33508 0.34174 0.34435 Eigenvalues --- 0.34735 0.35644 0.36585 0.40291 0.52864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73859694D-03 EMin= 4.69203708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02871844 RMS(Int)= 0.00092469 Iteration 2 RMS(Cart)= 0.00079937 RMS(Int)= 0.00045801 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00045801 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00001387 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001472 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 -0.00074 0.00000 -0.00022 -0.00022 2.06506 R2 2.06705 0.00011 0.00000 -0.00004 -0.00004 2.06701 R3 2.07016 0.00054 0.00000 -0.00005 -0.00005 2.07010 R4 2.87108 0.00037 0.00000 0.00028 0.00028 2.87136 R5 2.06519 0.00078 0.00000 -0.00110 -0.00110 2.06409 R6 2.07804 -0.00126 0.00000 0.00058 0.00058 2.07862 R7 2.70080 -0.00045 0.00000 -0.00138 -0.00138 2.69942 R8 1.83667 -0.00015 0.00000 -0.00077 -0.00077 1.83590 A1 1.89624 0.00097 0.00000 0.00127 0.00127 1.89752 A2 1.89326 -0.00013 0.00000 -0.00282 -0.00282 1.89045 A3 1.92554 -0.00250 0.00000 -0.00162 -0.00162 1.92393 A4 1.87893 -0.00073 0.00000 0.00048 0.00048 1.87941 A5 1.93848 -0.00024 0.00000 -0.00003 -0.00004 1.93845 A6 1.93000 0.00267 0.00000 0.00268 0.00268 1.93268 A7 1.85892 0.00788 0.00000 0.07187 0.07216 1.93108 A8 1.98778 -0.00693 0.00000 -0.06498 -0.06470 1.92307 A9 1.96519 -0.00061 0.00000 -0.00079 -0.00169 1.96349 A10 1.87777 -0.00064 0.00000 -0.00428 -0.00303 1.87474 A11 1.84460 -0.00286 0.00000 -0.00690 -0.00774 1.83686 A12 1.92062 0.00357 0.00000 0.01144 0.01036 1.93098 A13 1.87043 -0.00056 0.00000 -0.00437 -0.00437 1.86606 D1 1.04443 -0.00004 0.00000 0.01412 0.01470 1.05913 D2 3.11130 0.00041 0.00000 0.01908 0.01840 3.12970 D3 -0.96956 -0.00101 0.00000 -0.02038 -0.02030 -0.98986 D4 -1.05932 0.00057 0.00000 0.01362 0.01420 -1.04511 D5 1.00756 0.00101 0.00000 0.01858 0.01791 1.02546 D6 -3.07330 -0.00041 0.00000 -0.02088 -0.02079 -3.09410 D7 3.13891 -0.00010 0.00000 0.01128 0.01186 -3.13241 D8 -1.07740 0.00034 0.00000 0.01624 0.01557 -1.06183 D9 1.12493 -0.00108 0.00000 -0.02322 -0.02313 1.10179 D10 -0.82234 0.00371 0.00000 0.00000 0.00000 -0.82234 D11 -2.84494 -0.00372 0.00000 -0.08163 -0.08151 -2.92645 D12 1.41567 -0.00316 0.00000 -0.07848 -0.07878 1.33690 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.107028 0.001800 NO RMS Displacement 0.028710 0.001200 NO Predicted change in Energy=-8.897314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016741 0.059030 0.050119 2 1 0 -0.464285 0.906323 0.575448 3 1 0 -0.345354 -0.866196 0.532199 4 1 0 -0.396212 0.051747 -0.977482 5 6 0 1.498349 0.173417 0.063280 6 1 0 1.875797 0.171185 1.088258 7 1 0 1.948358 -0.686038 -0.455118 8 8 0 1.958822 1.400949 -0.503871 9 1 0 1.479267 1.523583 -1.339833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092782 0.000000 3 H 1.093815 1.777031 0.000000 4 H 1.095452 1.773844 1.767581 0.000000 5 C 1.519458 2.156710 2.167930 2.165028 0.000000 6 H 2.161483 2.505871 2.513737 3.073040 1.092270 7 H 2.161482 3.068962 2.503670 2.512807 1.099958 8 O 2.451632 2.698339 3.394497 2.755147 1.428471 9 H 2.512951 2.797625 3.541863 2.411436 1.947316 6 7 8 9 6 H 0.000000 7 H 1.766948 0.000000 8 O 2.013476 2.087583 0.000000 9 H 2.807463 2.425942 0.971517 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 -1.205678 -0.239400 -0.024517 2 1 0 -1.248932 -0.802643 -0.959964 3 1 0 -2.081111 0.413879 0.032708 4 1 0 -1.265219 -0.949201 0.807741 5 6 0 0.081511 0.564959 0.045515 6 1 0 0.135012 1.278602 -0.779654 7 1 0 0.118618 1.140986 0.981850 8 8 0 1.245069 -0.252698 -0.089016 9 1 0 1.126081 -1.013395 0.503459 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0845529 9.2683036 8.1187141 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 81.6034025438 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) = -154.073710887 A.U. after 10 cycles Convg = 0.5607D-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 = 0.1627933776D-01 E2= -0.5388132177D-01 alpha-beta T2 = 0.1020088839D+00 E2= -0.3352414815D+00 beta-beta T2 = 0.1627933776D-01 E2= -0.5388132177D-01 ANorm= 0.1065160814D+01 E2 = -0.4430041250D+00 EUMP2 = -0.15451671501182D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=3.02D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.79D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.61D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.67D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.33D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.40D-08 Max=5.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=8.95D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=2.18D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-10 Max=2.87D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.34D-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 -0.000254073 0.000700021 0.000721727 2 1 0.000187683 -0.000079931 0.000020841 3 1 -0.000006912 -0.000151184 0.000034537 4 1 0.000099735 -0.000060829 -0.000047932 5 6 0.000565172 -0.000917305 -0.000965733 6 1 0.000103479 -0.000001953 0.000089171 7 1 -0.000260742 0.000135653 -0.000085267 8 8 -0.001586154 0.000938815 0.001321085 9 1 0.001151812 -0.000563287 -0.001088428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586154 RMS 0.000647918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001290969 RMS 0.000344585 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= -8.93D-04 DEPred=-8.90D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.6955D-01 4.7723D-01 Trust test= 1.00D+00 RLast= 1.59D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.04551 0.05430 0.05605 0.05841 Eigenvalues --- 0.11341 0.12401 0.14196 0.15249 0.16778 Eigenvalues --- 0.18420 0.25646 0.33521 0.34166 0.34421 Eigenvalues --- 0.34714 0.35630 0.36570 0.40307 0.52868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.99162886D-06 EMin= 4.69522343D-03 Quartic linear search produced a step of 0.02825. Iteration 1 RMS(Cart)= 0.00149298 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001356 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06506 -0.00013 -0.00001 -0.00034 -0.00035 2.06471 R2 2.06701 0.00015 0.00000 0.00045 0.00045 2.06746 R3 2.07010 0.00001 0.00000 -0.00004 -0.00005 2.07006 R4 2.87136 -0.00006 0.00001 -0.00013 -0.00012 2.87124 R5 2.06409 0.00012 -0.00003 0.00018 0.00015 2.06424 R6 2.07862 -0.00017 0.00002 -0.00041 -0.00039 2.07822 R7 2.69942 0.00009 -0.00004 0.00014 0.00010 2.69952 R8 1.83590 0.00030 -0.00002 0.00052 0.00049 1.83640 A1 1.89752 0.00009 0.00004 0.00042 0.00046 1.89797 A2 1.89045 0.00017 -0.00008 0.00140 0.00132 1.89177 A3 1.92393 -0.00017 -0.00005 -0.00046 -0.00050 1.92342 A4 1.87941 0.00004 0.00001 -0.00001 0.00001 1.87942 A5 1.93845 -0.00001 0.00000 0.00015 0.00015 1.93860 A6 1.93268 -0.00011 0.00008 -0.00144 -0.00137 1.93131 A7 1.93108 -0.00043 0.00204 0.00013 0.00218 1.93326 A8 1.92307 0.00039 -0.00183 -0.00021 -0.00203 1.92104 A9 1.96349 -0.00016 -0.00005 -0.00090 -0.00097 1.96252 A10 1.87474 0.00006 -0.00009 0.00127 0.00122 1.87596 A11 1.83686 0.00008 -0.00022 0.00062 0.00037 1.83723 A12 1.93098 0.00005 0.00029 -0.00078 -0.00052 1.93046 A13 1.86606 0.00045 -0.00012 0.00220 0.00208 1.86814 D1 1.05913 -0.00014 0.00042 -0.00184 -0.00141 1.05772 D2 3.12970 -0.00008 0.00052 -0.00031 0.00019 3.12989 D3 -0.98986 0.00016 -0.00057 -0.00213 -0.00270 -0.99256 D4 -1.04511 -0.00013 0.00040 -0.00217 -0.00175 -1.04687 D5 1.02546 -0.00008 0.00051 -0.00064 -0.00016 1.02530 D6 -3.09410 0.00016 -0.00059 -0.00246 -0.00305 -3.09714 D7 -3.13241 -0.00010 0.00034 -0.00132 -0.00096 -3.13337 D8 -1.06183 -0.00005 0.00044 0.00021 0.00063 -1.06120 D9 1.10179 0.00019 -0.00065 -0.00161 -0.00226 1.09954 D10 -0.82234 -0.00129 0.00000 0.00000 0.00000 -0.82234 D11 -2.92645 -0.00072 -0.00230 -0.00005 -0.00235 -2.92880 D12 1.33690 -0.00086 -0.00223 -0.00151 -0.00374 1.33316 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-2.175439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016794 0.059104 0.050409 2 1 0 -0.464113 0.905821 0.576473 3 1 0 -0.345855 -0.867021 0.530990 4 1 0 -0.394227 0.052655 -0.977922 5 6 0 1.498218 0.173549 0.064581 6 1 0 1.877217 0.171778 1.089073 7 1 0 1.946445 -0.685840 -0.455026 8 8 0 1.957807 1.400648 -0.504357 9 1 0 1.479302 1.523304 -1.341221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092596 0.000000 3 H 1.094051 1.777364 0.000000 4 H 1.095428 1.774520 1.767755 0.000000 5 C 1.519395 2.156154 2.168162 2.163972 0.000000 6 H 2.163052 2.506671 2.516467 3.073453 1.092349 7 H 2.159795 3.067273 2.501938 2.509490 1.099749 8 O 2.450827 2.697915 3.394278 2.751983 1.428525 9 H 2.513727 2.799232 3.542602 2.409338 1.948969 6 7 8 9 6 H 0.000000 7 H 1.767638 0.000000 8 O 2.013860 2.087102 0.000000 9 H 2.809143 2.425671 0.971779 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205337 -0.239764 -0.024808 2 1 0 -1.248843 -0.800554 -0.961499 3 1 0 -2.081517 0.412638 0.035418 4 1 0 -1.262113 -0.950743 0.806604 5 6 0 0.081230 0.565450 0.045446 6 1 0 0.135864 1.280885 -0.778200 7 1 0 0.117168 1.138229 0.983572 8 8 0 1.244614 -0.252551 -0.089085 9 1 0 1.127172 -1.014161 0.502955 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0627084 9.2734260 8.1219660 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 81.6070036751 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) = -154.073713289 A.U. after 8 cycles Convg = 0.7675D-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 = 0.1627927840D-01 E2= -0.5388120487D-01 alpha-beta T2 = 0.1020082279D+00 E2= -0.3352415336D+00 beta-beta T2 = 0.1627927840D-01 E2= -0.5388120487D-01 ANorm= 0.1065160450D+01 E2 = -0.4430039434D+00 EUMP2 = -0.15451671723261D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=3.01D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=8.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.88D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.65D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.34D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.40D-08 Max=5.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=8.91D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-09 Max=2.18D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-10 Max=2.89D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.35D-11 Max=2.79D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148357 0.000491099 0.000973076 2 1 0.000014840 -0.000010399 -0.000001953 3 1 0.000013611 -0.000001099 -0.000008355 4 1 0.000008823 -0.000005372 -0.000000934 5 6 0.000399201 -0.000846754 -0.001532937 6 1 -0.000002573 0.000006057 0.000007487 7 1 -0.000016637 0.000007946 0.000015803 8 8 -0.001443889 0.001156560 0.001329590 9 1 0.001174980 -0.000798038 -0.000781778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532937 RMS 0.000673756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001446961 RMS 0.000353682 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= -2.22D-06 DEPred=-2.18D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 8.28D-03 DXNew= 8.6955D-01 2.4846D-02 Trust test= 1.02D+00 RLast= 8.28D-03 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00467 0.04643 0.05453 0.05606 0.05856 Eigenvalues --- 0.11339 0.12343 0.14122 0.14837 0.16781 Eigenvalues --- 0.18486 0.25263 0.33721 0.34215 0.34275 Eigenvalues --- 0.35038 0.35551 0.36516 0.40227 0.53026 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=-1.45643621D-07. DIIS coeffs: 1.02219 -0.02219 Iteration 1 RMS(Cart)= 0.00013883 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 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 2.06471 -0.00002 -0.00001 -0.00004 -0.00005 2.06466 R2 2.06746 -0.00001 0.00001 -0.00002 -0.00001 2.06744 R3 2.07006 0.00000 0.00000 -0.00001 -0.00001 2.07005 R4 2.87124 0.00007 0.00000 0.00022 0.00022 2.87146 R5 2.06424 0.00001 0.00000 0.00002 0.00002 2.06426 R6 2.07822 -0.00002 -0.00001 -0.00005 -0.00006 2.07816 R7 2.69952 0.00000 0.00000 -0.00001 -0.00001 2.69952 R8 1.83640 -0.00001 0.00001 -0.00002 -0.00001 1.83638 A1 1.89797 0.00001 0.00001 0.00009 0.00010 1.89807 A2 1.89177 0.00001 0.00003 0.00010 0.00013 1.89190 A3 1.92342 -0.00001 -0.00001 -0.00002 -0.00003 1.92339 A4 1.87942 0.00001 0.00000 0.00000 0.00000 1.87942 A5 1.93860 -0.00001 0.00000 -0.00011 -0.00011 1.93849 A6 1.93131 -0.00001 -0.00003 -0.00005 -0.00008 1.93124 A7 1.93326 -0.00062 0.00005 -0.00008 -0.00003 1.93323 A8 1.92104 0.00058 -0.00005 0.00001 -0.00004 1.92100 A9 1.96252 0.00000 -0.00002 -0.00010 -0.00012 1.96240 A10 1.87596 0.00000 0.00003 0.00003 0.00006 1.87602 A11 1.83723 0.00001 0.00001 0.00000 0.00001 1.83724 A12 1.93046 -0.00002 -0.00001 0.00015 0.00014 1.93060 A13 1.86814 0.00001 0.00005 0.00002 0.00006 1.86820 D1 1.05772 -0.00013 -0.00003 -0.00032 -0.00035 1.05736 D2 3.12989 -0.00015 0.00000 -0.00033 -0.00033 3.12956 D3 -0.99256 0.00027 -0.00006 -0.00020 -0.00026 -0.99282 D4 -1.04687 -0.00013 -0.00004 -0.00034 -0.00038 -1.04725 D5 1.02530 -0.00015 0.00000 -0.00035 -0.00035 1.02495 D6 -3.09714 0.00026 -0.00007 -0.00022 -0.00029 -3.09743 D7 -3.13337 -0.00012 -0.00002 -0.00023 -0.00026 -3.13363 D8 -1.06120 -0.00014 0.00001 -0.00024 -0.00023 -1.06143 D9 1.09954 0.00027 -0.00005 -0.00011 -0.00016 1.09937 D10 -0.82234 -0.00145 0.00000 0.00000 0.00000 -0.82234 D11 -2.92880 -0.00070 -0.00005 0.00015 0.00010 -2.92870 D12 1.33316 -0.00070 -0.00008 0.00004 -0.00004 1.33312 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.217077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5194 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4285 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3903 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2041 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6827 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0737 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6561 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7679 -DE/DX = -0.0006 ! ! A8 A(1,5,7) 110.0677 -DE/DX = 0.0006 ! ! A9 A(1,5,8) 112.4441 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4847 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.2658 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.607 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0365 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6027 -DE/DX = -0.0001 ! ! D2 D(2,1,5,7) 179.3293 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -56.8695 -DE/DX = 0.0003 ! ! D4 D(3,1,5,6) -59.9811 -DE/DX = -0.0001 ! ! D5 D(3,1,5,7) 58.7456 -DE/DX = -0.0001 ! ! D6 D(3,1,5,8) -177.4532 -DE/DX = 0.0003 ! ! D7 D(4,1,5,6) -179.5291 -DE/DX = -0.0001 ! ! D8 D(4,1,5,7) -60.8024 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 62.9988 -DE/DX = 0.0003 ! ! D10 D(1,5,8,9) -47.1167 -DE/DX = -0.0014 ! ! D11 D(6,5,8,9) -167.808 -DE/DX = -0.0007 ! ! D12 D(7,5,8,9) 76.3842 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02380407 RMS(Int)= 0.02132746 Iteration 2 RMS(Cart)= 0.00062287 RMS(Int)= 0.02131459 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.02131459 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.02131459 Iteration 1 RMS(Cart)= 0.01170076 RMS(Int)= 0.01050072 Iteration 2 RMS(Cart)= 0.00576084 RMS(Int)= 0.01174104 Iteration 3 RMS(Cart)= 0.00283873 RMS(Int)= 0.01310435 Iteration 4 RMS(Cart)= 0.00139972 RMS(Int)= 0.01390533 Iteration 5 RMS(Cart)= 0.00069043 RMS(Int)= 0.01432585 Iteration 6 RMS(Cart)= 0.00034063 RMS(Int)= 0.01453889 Iteration 7 RMS(Cart)= 0.00016807 RMS(Int)= 0.01464529 Iteration 8 RMS(Cart)= 0.00008293 RMS(Int)= 0.01469810 Iteration 9 RMS(Cart)= 0.00004092 RMS(Int)= 0.01472423 Iteration 10 RMS(Cart)= 0.00002019 RMS(Int)= 0.01473714 Iteration 11 RMS(Cart)= 0.00000996 RMS(Int)= 0.01474352 Iteration 12 RMS(Cart)= 0.00000492 RMS(Int)= 0.01474667 Iteration 13 RMS(Cart)= 0.00000243 RMS(Int)= 0.01474822 Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.01474899 Iteration 15 RMS(Cart)= 0.00000059 RMS(Int)= 0.01474937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025570 0.055798 0.062338 2 1 0 -0.459299 0.896876 0.608436 3 1 0 -0.342075 -0.875398 0.541549 4 1 0 -0.429102 0.059811 -0.956076 5 6 0 1.489461 0.170544 0.038944 6 1 0 1.816417 0.166181 1.081334 7 1 0 1.994699 -0.662753 -0.471016 8 8 0 1.935893 1.420139 -0.490274 9 1 0 1.557576 1.502801 -1.382236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092591 0.000000 3 H 1.094050 1.777406 0.000000 4 H 1.095455 1.774623 1.767787 0.000000 5 C 1.519550 2.156280 2.168210 2.164072 0.000000 6 H 2.107950 2.436480 2.456694 3.033926 1.092472 7 H 2.209586 3.101575 2.555586 2.575304 1.099868 8 O 2.452376 2.686618 3.394597 2.767791 1.428587 9 H 2.585916 2.897879 3.600757 2.492131 1.949179 6 7 8 9 6 H 0.000000 7 H 1.768815 0.000000 8 O 2.014109 2.083811 0.000000 9 H 2.814734 2.389774 0.972396 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 -1.209329 -0.241714 -0.017478 2 1 0 -1.247647 -0.814756 -0.946946 3 1 0 -2.083718 0.414308 0.027507 4 1 0 -1.274621 -0.941309 0.822954 5 6 0 0.079431 0.560369 0.051774 6 1 0 0.076726 1.226056 -0.814453 7 1 0 0.170411 1.186499 0.951436 8 8 0 1.241464 -0.255802 -0.104443 9 1 0 1.206525 -0.936311 0.589272 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2252827 9.2130545 8.1179950 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 81.5534442775 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) = -154.073111780 A.U. after 11 cycles Convg = 0.2989D-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 = 0.1628010733D-01 E2= -0.5388243178D-01 alpha-beta T2 = 0.1020689936D+00 E2= -0.3353195239D+00 beta-beta T2 = 0.1628010733D-01 E2= -0.5388243178D-01 ANorm= 0.1065189752D+01 E2 = -0.4430843875D+00 EUMP2 = -0.15451619616752D+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=2.88D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.45D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.08D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.93D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.94D-06 Max=2.65D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.14D-07 Max=4.45D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.75D-07 Max=1.56D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.03D-08 Max=3.79D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=5.23D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-09 Max=1.35D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.54D-10 Max=1.89D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.09D-11 Max=2.27D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469730 -0.003362801 -0.008020125 2 1 0.001567406 0.000009448 -0.000181930 3 1 0.000166754 -0.000146913 0.000060570 4 1 -0.001543117 0.000089464 0.000112842 5 6 0.000280059 0.004439962 0.010018553 6 1 0.006169688 0.000048435 -0.000979883 7 1 -0.005439036 -0.001058430 -0.000663702 8 8 -0.001543955 0.000510349 -0.000342508 9 1 0.000811930 -0.000529515 -0.000003816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010018553 RMS 0.003190450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008079809 RMS 0.002450677 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 --- 0.00467 0.04637 0.05451 0.05647 0.05841 Eigenvalues --- 0.11342 0.12372 0.14118 0.14838 0.16825 Eigenvalues --- 0.18515 0.25264 0.33712 0.34217 0.34274 Eigenvalues --- 0.35065 0.35553 0.36516 0.40224 0.53027 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.67389649D-03 EMin= 4.66650705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02792131 RMS(Int)= 0.00086317 Iteration 2 RMS(Cart)= 0.00074430 RMS(Int)= 0.00043778 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00043778 Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00001912 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00002028 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002089 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00071 0.00000 -0.00085 -0.00085 2.06384 R2 2.06745 0.00010 0.00000 -0.00011 -0.00011 2.06734 R3 2.07011 0.00046 0.00000 -0.00058 -0.00058 2.06953 R4 2.87153 0.00041 0.00000 0.00328 0.00328 2.87481 R5 2.06447 0.00091 0.00000 -0.00049 -0.00049 2.06398 R6 2.07845 -0.00139 0.00000 -0.00082 -0.00082 2.07763 R7 2.69964 -0.00012 0.00000 -0.00093 -0.00093 2.69871 R8 1.83756 -0.00036 0.00000 -0.00109 -0.00109 1.83647 A1 1.89805 0.00094 0.00000 0.00229 0.00229 1.90034 A2 1.89190 -0.00011 0.00000 -0.00016 -0.00016 1.89174 A3 1.92342 -0.00247 0.00000 -0.00292 -0.00292 1.92049 A4 1.87943 -0.00067 0.00000 0.00119 0.00119 1.88063 A5 1.93848 -0.00028 0.00000 -0.00153 -0.00153 1.93695 A6 1.93123 0.00262 0.00000 0.00127 0.00127 1.93251 A7 1.85813 0.00808 0.00000 0.06931 0.06961 1.92775 A8 1.99097 -0.00710 0.00000 -0.06330 -0.06307 1.92790 A9 1.96419 -0.00065 0.00000 -0.00289 -0.00376 1.96043 A10 1.87748 -0.00071 0.00000 -0.00285 -0.00168 1.87580 A11 1.83738 -0.00260 0.00000 -0.00521 -0.00592 1.83146 A12 1.92559 0.00349 0.00000 0.01206 0.01093 1.93652 A13 1.86772 -0.00020 0.00000 -0.00069 -0.00069 1.86703 D1 1.04347 0.00008 0.00000 0.00961 0.01013 1.05360 D2 3.11131 0.00049 0.00000 0.01580 0.01513 3.12644 D3 -0.96084 -0.00126 0.00000 -0.02381 -0.02366 -0.98450 D4 -1.06112 0.00073 0.00000 0.00968 0.01020 -1.05092 D5 1.00672 0.00114 0.00000 0.01587 0.01520 1.02192 D6 -3.06543 -0.00062 0.00000 -0.02374 -0.02359 -3.08902 D7 3.13568 0.00003 0.00000 0.00835 0.00886 -3.13865 D8 -1.07967 0.00044 0.00000 0.01453 0.01386 -1.06581 D9 1.13137 -0.00132 0.00000 -0.02508 -0.02493 1.10644 D10 -0.99687 0.00447 0.00000 0.00000 0.00000 -0.99687 D11 -3.01372 -0.00330 0.00000 -0.07816 -0.07808 -3.09181 D12 1.24873 -0.00274 0.00000 -0.07781 -0.07813 1.17060 Item Value Threshold Converged? Maximum Force 0.006157 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.103713 0.001800 NO RMS Displacement 0.027914 0.001200 NO Predicted change in Energy=-8.595359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027476 0.054955 0.059482 2 1 0 -0.474122 0.890433 0.602854 3 1 0 -0.341825 -0.881568 0.529508 4 1 0 -0.416004 0.061543 -0.964406 5 6 0 1.488401 0.183092 0.060895 6 1 0 1.871300 0.173039 1.083743 7 1 0 1.946118 -0.663081 -0.471307 8 8 0 1.928113 1.427545 -0.484489 9 1 0 1.563496 1.488042 -1.383281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092139 0.000000 3 H 1.093990 1.778445 0.000000 4 H 1.095146 1.773906 1.768259 0.000000 5 C 1.521284 2.155353 2.168599 2.166282 0.000000 6 H 2.160649 2.499382 2.513422 3.072313 1.092213 7 H 2.166191 3.069981 2.506800 2.519493 1.099432 8 O 2.450355 2.691010 3.393053 2.755208 1.428095 9 H 2.581956 2.907534 3.592222 2.475637 1.947865 6 7 8 9 6 H 0.000000 7 H 1.767165 0.000000 8 O 2.009070 2.090745 0.000000 9 H 2.812505 2.367578 0.971819 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 -1.209203 -0.241414 -0.023590 2 1 0 -1.252697 -0.795955 -0.963463 3 1 0 -2.083023 0.413550 0.041786 4 1 0 -1.266082 -0.957535 0.803017 5 6 0 0.080461 0.562277 0.048188 6 1 0 0.131197 1.276892 -0.776240 7 1 0 0.124356 1.135624 0.985257 8 8 0 1.239791 -0.257701 -0.103626 9 1 0 1.200372 -0.936145 0.591063 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1066271 9.2288978 8.1245779 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 81.5591988214 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) = -154.074069278 A.U. after 10 cycles Convg = 0.6484D-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 = 0.1627761344D-01 E2= -0.5387157995D-01 alpha-beta T2 = 0.1020285282D+00 E2= -0.3352509524D+00 beta-beta T2 = 0.1627761344D-01 E2= -0.5387157995D-01 ANorm= 0.1065168416D+01 E2 = -0.4429941123D+00 EUMP2 = -0.15451706339066D+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=2.94D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.13D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.12D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.25D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.82D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.16D-07 Max=4.78D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.06D-08 Max=3.63D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=5.33D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.23D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.62D-10 Max=2.18D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.33D-11 Max=2.33D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011254 -0.000050428 -0.000001104 2 1 -0.000016387 0.000039829 0.000029193 3 1 -0.000150201 -0.000097476 0.000126875 4 1 -0.000052490 0.000069363 -0.000050690 5 6 -0.000815923 0.000126193 0.000355930 6 1 0.000153805 -0.000243190 0.000017452 7 1 -0.000098110 0.000051211 -0.000233087 8 8 -0.000554601 0.000317316 0.000109703 9 1 0.000522652 -0.000212817 -0.000354273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011254 RMS 0.000328209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000786197 RMS 0.000199480 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= -8.67D-04 DEPred=-8.60D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.6955D-01 4.6385D-01 Trust test= 1.01D+00 RLast= 1.55D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.04551 0.05441 0.05582 0.05842 Eigenvalues --- 0.11345 0.12533 0.14125 0.14839 0.16867 Eigenvalues --- 0.18527 0.25283 0.33740 0.34202 0.34314 Eigenvalues --- 0.35023 0.35620 0.36513 0.40231 0.53033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.77458698D-06 EMin= 4.66625781D-03 Quartic linear search produced a step of 0.03795. Iteration 1 RMS(Cart)= 0.00168565 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00001788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 0.00005 -0.00003 0.00030 0.00027 2.06411 R2 2.06734 0.00018 0.00000 0.00048 0.00047 2.06781 R3 2.06953 0.00007 -0.00002 0.00020 0.00018 2.06970 R4 2.87481 -0.00079 0.00012 -0.00254 -0.00242 2.87239 R5 2.06398 0.00007 -0.00002 -0.00001 -0.00003 2.06396 R6 2.07763 0.00003 -0.00003 0.00025 0.00022 2.07785 R7 2.69871 0.00017 -0.00004 0.00053 0.00050 2.69920 R8 1.83647 0.00012 -0.00004 0.00019 0.00015 1.83663 A1 1.90034 -0.00007 0.00009 -0.00085 -0.00076 1.89957 A2 1.89174 -0.00003 -0.00001 -0.00077 -0.00078 1.89097 A3 1.92049 -0.00006 -0.00011 0.00028 0.00017 1.92066 A4 1.88063 -0.00003 0.00005 0.00024 0.00029 1.88091 A5 1.93695 0.00016 -0.00006 0.00143 0.00137 1.93832 A6 1.93251 0.00002 0.00005 -0.00039 -0.00034 1.93216 A7 1.92775 -0.00006 0.00264 0.00040 0.00305 1.93080 A8 1.92790 0.00001 -0.00239 -0.00006 -0.00245 1.92546 A9 1.96043 0.00010 -0.00014 0.00053 0.00035 1.96078 A10 1.87580 0.00000 -0.00006 -0.00011 -0.00012 1.87567 A11 1.83146 0.00011 -0.00022 0.00198 0.00172 1.83318 A12 1.93652 -0.00017 0.00041 -0.00267 -0.00230 1.93422 A13 1.86703 0.00015 -0.00003 0.00037 0.00035 1.86738 D1 1.05360 0.00008 0.00038 0.00147 0.00188 1.05548 D2 3.12644 0.00004 0.00057 0.00155 0.00210 3.12854 D3 -0.98450 -0.00009 -0.00090 -0.00159 -0.00249 -0.98698 D4 -1.05092 0.00010 0.00039 0.00142 0.00183 -1.04909 D5 1.02192 0.00007 0.00058 0.00150 0.00205 1.02397 D6 -3.08902 -0.00006 -0.00090 -0.00164 -0.00253 -3.09155 D7 -3.13865 0.00002 0.00034 0.00044 0.00080 -3.13785 D8 -1.06581 -0.00001 0.00053 0.00052 0.00102 -1.06479 D9 1.10644 -0.00015 -0.00095 -0.00262 -0.00356 1.10288 D10 -0.99687 -0.00035 0.00000 0.00000 0.00000 -0.99687 D11 -3.09181 -0.00040 -0.00296 -0.00202 -0.00498 -3.09679 D12 1.17060 -0.00039 -0.00297 -0.00170 -0.00468 1.16593 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.003872 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-4.067405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026824 0.054742 0.059803 2 1 0 -0.474865 0.889695 0.603114 3 1 0 -0.342297 -0.882087 0.529045 4 1 0 -0.414247 0.062494 -0.964596 5 6 0 1.487667 0.184042 0.062570 6 1 0 1.872955 0.172360 1.084489 7 1 0 1.944069 -0.661547 -0.471927 8 8 0 1.927487 1.427794 -0.485011 9 1 0 1.564054 1.486508 -1.384488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092280 0.000000 3 H 1.094239 1.778278 0.000000 4 H 1.095239 1.773598 1.768721 0.000000 5 C 1.520004 2.154453 2.168640 2.164976 0.000000 6 H 2.161707 2.501710 2.515495 3.072802 1.092200 7 H 2.163382 3.068111 2.505603 2.515673 1.099550 8 O 2.449781 2.691628 3.393491 2.752774 1.428358 9 H 2.582019 2.909285 3.592496 2.473419 1.948392 6 7 8 9 6 H 0.000000 7 H 1.767169 0.000000 8 O 2.010577 2.089448 0.000000 9 H 2.813939 2.364597 0.971900 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 -1.208616 -0.241370 -0.023767 2 1 0 -1.253288 -0.794035 -0.964851 3 1 0 -2.083745 0.412003 0.044151 4 1 0 -1.263224 -0.960001 0.800937 5 6 0 0.079692 0.562078 0.047961 6 1 0 0.131075 1.280862 -0.772776 7 1 0 0.123181 1.130812 0.987993 8 8 0 1.239802 -0.257242 -0.103912 9 1 0 1.201124 -0.935948 0.590676 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1244028 9.2321680 8.1280479 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 81.5700675800 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) = -154.074068122 A.U. after 9 cycles Convg = 0.2654D-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 = 0.1627751980D-01 E2= -0.5387399885D-01 alpha-beta T2 = 0.1020227977D+00 E2= -0.3352515596D+00 beta-beta T2 = 0.1627751980D-01 E2= -0.5387399885D-01 ANorm= 0.1065165638D+01 E2 = -0.4429995573D+00 EUMP2 = -0.15451706767973D+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=2.94D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.14D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.26D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.17D-07 Max=4.78D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.06D-08 Max=3.67D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=5.32D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-09 Max=1.26D-08 LinEq1: Iter= 11 NonCon= 1 RMS=2.63D-10 Max=2.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.37D-11 Max=2.42D-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 0.000151580 0.000187666 0.000330402 2 1 -0.000032336 -0.000001438 0.000005660 3 1 -0.000012388 0.000007163 0.000019188 4 1 -0.000018925 0.000002078 0.000011208 5 6 -0.000023809 -0.000272459 -0.000559374 6 1 0.000017717 -0.000038122 0.000021679 7 1 0.000029360 -0.000012111 -0.000006093 8 8 -0.000621528 0.000409069 0.000409567 9 1 0.000510328 -0.000281845 -0.000232237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621528 RMS 0.000249122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559209 RMS 0.000138614 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= -4.29D-06 DEPred=-4.07D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.6955D-01 3.3238D-02 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00466 0.04634 0.05438 0.05495 0.05834 Eigenvalues --- 0.11293 0.12477 0.14141 0.14630 0.16921 Eigenvalues --- 0.18528 0.25413 0.33262 0.34002 0.34242 Eigenvalues --- 0.34516 0.35535 0.36583 0.40246 0.52989 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=-6.14425753D-08. DIIS coeffs: 1.06059 -0.06059 Iteration 1 RMS(Cart)= 0.00028409 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06411 0.00001 0.00002 0.00004 0.00006 2.06417 R2 2.06781 0.00001 0.00003 0.00000 0.00002 2.06784 R3 2.06970 0.00000 0.00001 -0.00002 -0.00001 2.06970 R4 2.87239 -0.00010 -0.00015 -0.00023 -0.00038 2.87201 R5 2.06396 0.00003 0.00000 0.00009 0.00008 2.06404 R6 2.07785 0.00002 0.00001 0.00007 0.00008 2.07793 R7 2.69920 0.00001 0.00003 -0.00001 0.00002 2.69923 R8 1.83663 0.00001 0.00001 -0.00001 0.00000 1.83663 A1 1.89957 -0.00003 -0.00005 -0.00024 -0.00029 1.89928 A2 1.89097 -0.00003 -0.00005 -0.00014 -0.00018 1.89079 A3 1.92066 0.00003 0.00001 0.00016 0.00017 1.92083 A4 1.88091 -0.00001 0.00002 -0.00004 -0.00002 1.88089 A5 1.93832 0.00000 0.00008 -0.00003 0.00006 1.93838 A6 1.93216 0.00003 -0.00002 0.00027 0.00025 1.93241 A7 1.93080 -0.00024 0.00018 -0.00008 0.00011 1.93091 A8 1.92546 0.00025 -0.00015 0.00024 0.00009 1.92555 A9 1.96078 -0.00001 0.00002 -0.00003 0.00000 1.96078 A10 1.87567 -0.00002 -0.00001 -0.00028 -0.00028 1.87539 A11 1.83318 0.00002 0.00010 0.00012 0.00022 1.83340 A12 1.93422 -0.00003 -0.00014 0.00000 -0.00014 1.93408 A13 1.86738 0.00000 0.00002 -0.00008 -0.00006 1.86732 D1 1.05548 -0.00004 0.00011 0.00059 0.00071 1.05619 D2 3.12854 -0.00006 0.00013 0.00036 0.00048 3.12902 D3 -0.98698 0.00009 -0.00015 0.00052 0.00037 -0.98662 D4 -1.04909 -0.00003 0.00011 0.00081 0.00092 -1.04817 D5 1.02397 -0.00005 0.00012 0.00057 0.00070 1.02466 D6 -3.09155 0.00010 -0.00015 0.00073 0.00058 -3.09097 D7 -3.13785 -0.00004 0.00005 0.00070 0.00075 -3.13710 D8 -1.06479 -0.00005 0.00006 0.00046 0.00052 -1.06426 D9 1.10288 0.00009 -0.00022 0.00062 0.00041 1.10328 D10 -0.99687 -0.00056 0.00000 0.00000 0.00000 -0.99688 D11 -3.09679 -0.00028 -0.00030 0.00003 -0.00027 -3.09706 D12 1.16593 -0.00026 -0.00028 0.00029 0.00001 1.16594 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-5.909246D-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) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,5) 1.52 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0995 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4284 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0457 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7684 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0576 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7047 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6267 -DE/DX = -0.0002 ! ! A8 A(1,5,7) 110.3205 -DE/DX = 0.0002 ! ! A9 A(1,5,8) 112.3446 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4681 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.0337 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.8225 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9931 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.4746 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.2522 -DE/DX = -0.0001 ! ! D3 D(2,1,5,8) -56.5499 -DE/DX = 0.0001 ! ! D4 D(3,1,5,6) -60.1085 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.6691 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -177.1329 -DE/DX = 0.0001 ! ! D7 D(4,1,5,6) -179.7853 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -61.0077 -DE/DX = -0.0001 ! ! D9 D(4,1,5,8) 63.1902 -DE/DX = 0.0001 ! ! D10 D(1,5,8,9) -57.1167 -DE/DX = -0.0006 ! ! D11 D(6,5,8,9) -177.4328 -DE/DX = -0.0003 ! ! D12 D(7,5,8,9) 66.8026 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02417575 RMS(Int)= 0.02132847 Iteration 2 RMS(Cart)= 0.00063375 RMS(Int)= 0.02131554 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.02131554 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.02131554 Iteration 1 RMS(Cart)= 0.01186634 RMS(Int)= 0.01050306 Iteration 2 RMS(Cart)= 0.00583883 RMS(Int)= 0.01174378 Iteration 3 RMS(Cart)= 0.00287674 RMS(Int)= 0.01310777 Iteration 4 RMS(Cart)= 0.00141859 RMS(Int)= 0.01390938 Iteration 5 RMS(Cart)= 0.00069987 RMS(Int)= 0.01433036 Iteration 6 RMS(Cart)= 0.00034538 RMS(Int)= 0.01454369 Iteration 7 RMS(Cart)= 0.00017046 RMS(Int)= 0.01465028 Iteration 8 RMS(Cart)= 0.00008414 RMS(Int)= 0.01470319 Iteration 9 RMS(Cart)= 0.00004153 RMS(Int)= 0.01472939 Iteration 10 RMS(Cart)= 0.00002050 RMS(Int)= 0.01474233 Iteration 11 RMS(Cart)= 0.00001012 RMS(Int)= 0.01474873 Iteration 12 RMS(Cart)= 0.00000499 RMS(Int)= 0.01475188 Iteration 13 RMS(Cart)= 0.00000247 RMS(Int)= 0.01475344 Iteration 14 RMS(Cart)= 0.00000122 RMS(Int)= 0.01475421 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.01475459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036276 0.050385 0.071791 2 1 0 -0.470391 0.881072 0.632762 3 1 0 -0.338126 -0.889872 0.543180 4 1 0 -0.451588 0.064648 -0.941586 5 6 0 1.477462 0.181298 0.034405 6 1 0 1.812402 0.168544 1.074061 7 1 0 1.990238 -0.638685 -0.489157 8 8 0 1.903273 1.445327 -0.476783 9 1 0 1.651007 1.471284 -1.415673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092330 0.000000 3 H 1.094260 1.778134 0.000000 4 H 1.095271 1.773548 1.768761 0.000000 5 C 1.519848 2.154494 2.168552 2.165040 0.000000 6 H 2.106209 2.431786 2.454964 3.033031 1.092351 7 H 2.212745 3.102105 2.559315 2.581062 1.099741 8 O 2.451254 2.680253 3.393722 2.769058 1.428425 9 H 2.660532 3.007452 3.656339 2.573769 1.948566 6 7 8 9 6 H 0.000000 7 H 1.768302 0.000000 8 O 2.010858 2.085863 0.000000 9 H 2.814597 2.329266 0.972536 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 -1.213046 -0.242727 -0.013635 2 1 0 -1.252875 -0.816775 -0.942111 3 1 0 -2.085857 0.415697 0.032012 4 1 0 -1.277603 -0.942058 0.826834 5 6 0 0.078035 0.556650 0.049970 6 1 0 0.072409 1.218432 -0.819077 7 1 0 0.176985 1.186766 0.945846 8 8 0 1.235993 -0.263135 -0.115812 9 1 0 1.289064 -0.840518 0.664982 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3404063 9.1694572 8.1209385 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 81.5187086793 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) = -154.073145821 A.U. after 11 cycles Convg = 0.3208D-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 = 0.1627654694D-01 E2= -0.5387462277D-01 alpha-beta T2 = 0.1020785817D+00 E2= -0.3353302568D+00 beta-beta T2 = 0.1627654694D-01 E2= -0.5387462277D-01 ANorm= 0.1065190910D+01 E2 = -0.4430795023D+00 EUMP2 = -0.15451622532326D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.83D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.10D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.54D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.98D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.00D-06 Max=2.86D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.26D-07 Max=4.58D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.49D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.25D-08 Max=4.80D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=6.92D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.33D-09 Max=1.22D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-10 Max=3.86D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.93D-11 Max=3.30D-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 -0.000535144 -0.003536944 -0.008877334 2 1 0.001526257 0.000025767 -0.000141405 3 1 0.000192944 -0.000101085 0.000116528 4 1 -0.001493458 0.000078529 0.000168770 5 6 0.000155160 0.004665823 0.011366597 6 1 0.006129802 -0.000160248 -0.000857111 7 1 -0.005405524 -0.001013353 -0.000598281 8 8 -0.000589545 -0.000118598 -0.001795353 9 1 0.000019506 0.000160109 0.000617589 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366597 RMS 0.003443753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008386617 RMS 0.002543766 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 --- 0.00466 0.04607 0.05435 0.05514 0.05814 Eigenvalues --- 0.11294 0.12493 0.14136 0.14633 0.16957 Eigenvalues --- 0.18556 0.25400 0.33267 0.34007 0.34243 Eigenvalues --- 0.34520 0.35542 0.36583 0.40243 0.52990 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65374256D-03 EMin= 4.65838483D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02726689 RMS(Int)= 0.00086691 Iteration 2 RMS(Cart)= 0.00074235 RMS(Int)= 0.00044122 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00044122 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00001914 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00002030 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002091 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 -0.00066 0.00000 0.00000 0.00000 2.06420 R2 2.06785 0.00008 0.00000 0.00015 0.00015 2.06801 R3 2.06976 0.00041 0.00000 -0.00083 -0.00083 2.06893 R4 2.87210 0.00040 0.00000 -0.00102 -0.00102 2.87108 R5 2.06425 0.00107 0.00000 0.00057 0.00057 2.06481 R6 2.07821 -0.00148 0.00000 -0.00026 -0.00026 2.07795 R7 2.69933 0.00029 0.00000 0.00010 0.00010 2.69943 R8 1.83783 -0.00060 0.00000 -0.00157 -0.00157 1.83626 A1 1.89926 0.00090 0.00000 -0.00111 -0.00111 1.89815 A2 1.89079 -0.00009 0.00000 -0.00191 -0.00191 1.88888 A3 1.92085 -0.00243 0.00000 -0.00145 -0.00145 1.91940 A4 1.88091 -0.00062 0.00000 0.00161 0.00161 1.88252 A5 1.93837 -0.00032 0.00000 -0.00068 -0.00068 1.93769 A6 1.93241 0.00259 0.00000 0.00349 0.00349 1.93589 A7 1.85560 0.00839 0.00000 0.06917 0.06941 1.92501 A8 1.99532 -0.00738 0.00000 -0.06142 -0.06124 1.93407 A9 1.96268 -0.00073 0.00000 -0.00270 -0.00363 1.95905 A10 1.87699 -0.00081 0.00000 -0.00568 -0.00454 1.87246 A11 1.83334 -0.00231 0.00000 -0.00070 -0.00147 1.83186 A12 1.92883 0.00347 0.00000 0.00919 0.00804 1.93688 A13 1.86689 0.00019 0.00000 0.00066 0.00066 1.86755 D1 1.04252 0.00022 0.00000 0.01674 0.01726 1.05978 D2 3.11057 0.00060 0.00000 0.02072 0.02006 3.13063 D3 -0.95468 -0.00156 0.00000 -0.02165 -0.02151 -0.97619 D4 -1.06181 0.00091 0.00000 0.01953 0.02005 -1.04176 D5 1.00624 0.00128 0.00000 0.02351 0.02285 1.02909 D6 -3.05901 -0.00087 0.00000 -0.01885 -0.01872 -3.07773 D7 3.13243 0.00019 0.00000 0.01565 0.01617 -3.13458 D8 -1.08270 0.00056 0.00000 0.01963 0.01897 -1.06373 D9 1.13524 -0.00159 0.00000 -0.02273 -0.02260 1.11263 D10 -1.17141 0.00544 0.00000 0.00000 0.00000 -1.17141 D11 3.10106 -0.00282 0.00000 -0.08046 -0.08040 3.02066 D12 1.08154 -0.00227 0.00000 -0.07783 -0.07813 1.00341 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.102325 0.001800 NO RMS Displacement 0.027253 0.001200 NO Predicted change in Energy=-8.466281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036918 0.049500 0.068379 2 1 0 -0.486008 0.875576 0.624347 3 1 0 -0.337613 -0.893471 0.535253 4 1 0 -0.439133 0.063333 -0.949798 5 6 0 1.475485 0.193668 0.056180 6 1 0 1.866550 0.171456 1.076211 7 1 0 1.942841 -0.637736 -0.491061 8 8 0 1.894420 1.453076 -0.471963 9 1 0 1.658377 1.458599 -1.414548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092329 0.000000 3 H 1.094342 1.777494 0.000000 4 H 1.094830 1.771967 1.769507 0.000000 5 C 1.519308 2.152967 2.167651 2.166735 0.000000 6 H 2.157263 2.496897 2.506998 3.071250 1.092652 7 H 2.169034 3.071410 2.513800 2.525022 1.099604 8 O 2.447868 2.683624 3.391568 2.757749 1.428477 9 H 2.656812 3.015857 3.649374 2.561700 1.948471 6 7 8 9 6 H 0.000000 7 H 1.765490 0.000000 8 O 2.010017 2.091460 0.000000 9 H 2.811397 2.308326 0.971706 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 -1.211562 -0.242703 -0.019185 2 1 0 -1.256839 -0.800885 -0.957037 3 1 0 -2.085010 0.413738 0.042117 4 1 0 -1.270104 -0.957614 0.807936 5 6 0 0.077815 0.558240 0.046331 6 1 0 0.122401 1.272880 -0.779011 7 1 0 0.132568 1.134820 0.981043 8 8 0 1.234315 -0.264488 -0.115449 9 1 0 1.284948 -0.840256 0.665666 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2267371 9.1924438 8.1326266 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 81.5385424752 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) = -154.074122531 A.U. after 10 cycles Convg = 0.6066D-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 = 0.1627067183D-01 E2= -0.5386237818D-01 alpha-beta T2 = 0.1020148224D+00 E2= -0.3352401391D+00 beta-beta T2 = 0.1627067183D-01 E2= -0.5386237818D-01 ANorm= 0.1065155466D+01 E2 = -0.4429648955D+00 EUMP2 = -0.15451708742683D+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=2.82D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.73D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.98D-06 Max=3.17D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.84D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.64D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.39D-08 Max=4.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=6.57D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=1.27D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.63D-10 Max=3.95D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.03D-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 -0.000519896 -0.000294891 -0.000376963 2 1 0.000270232 -0.000015117 -0.000022075 3 1 -0.000009723 -0.000138546 -0.000016025 4 1 0.000103166 0.000006860 -0.000141685 5 6 0.000467153 0.000231583 0.001304772 6 1 0.000018142 -0.000031127 -0.000109213 7 1 -0.000431445 0.000179197 -0.000095716 8 8 0.000462386 -0.000233183 -0.000628378 9 1 -0.000360015 0.000295226 0.000085283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304772 RMS 0.000371455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000653626 RMS 0.000222564 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= -8.62D-04 DEPred=-8.47D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.6955D-01 4.7278D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.04522 0.05415 0.05525 0.05824 Eigenvalues --- 0.11285 0.12462 0.14186 0.14621 0.16932 Eigenvalues --- 0.18557 0.25425 0.33265 0.34005 0.34225 Eigenvalues --- 0.34525 0.35507 0.36574 0.40248 0.52988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24770863D-06 EMin= 4.66749185D-03 Quartic linear search produced a step of 0.04545. Iteration 1 RMS(Cart)= 0.00239176 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002165 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 -0.00013 0.00000 -0.00034 -0.00034 2.06386 R2 2.06801 0.00012 0.00001 0.00025 0.00026 2.06827 R3 2.06893 0.00009 -0.00004 0.00021 0.00017 2.06910 R4 2.87108 0.00019 -0.00005 0.00086 0.00081 2.87188 R5 2.06481 -0.00009 0.00003 -0.00052 -0.00050 2.06432 R6 2.07795 -0.00027 -0.00001 -0.00067 -0.00068 2.07727 R7 2.69943 0.00029 0.00000 0.00067 0.00067 2.70010 R8 1.83626 0.00001 -0.00007 0.00009 0.00002 1.83628 A1 1.89815 0.00015 -0.00005 0.00124 0.00119 1.89934 A2 1.88888 0.00021 -0.00009 0.00118 0.00109 1.88997 A3 1.91940 -0.00030 -0.00007 -0.00099 -0.00106 1.91835 A4 1.88252 0.00006 0.00007 0.00033 0.00040 1.88292 A5 1.93769 0.00007 -0.00003 0.00057 0.00054 1.93823 A6 1.93589 -0.00017 0.00016 -0.00222 -0.00206 1.93383 A7 1.92501 0.00036 0.00315 -0.00055 0.00261 1.92762 A8 1.93407 -0.00056 -0.00278 -0.00091 -0.00369 1.93038 A9 1.95905 0.00000 -0.00016 -0.00031 -0.00052 1.95852 A10 1.87246 0.00013 -0.00021 0.00190 0.00175 1.87421 A11 1.83186 0.00006 -0.00007 0.00105 0.00094 1.83281 A12 1.93688 0.00007 0.00037 -0.00096 -0.00065 1.93622 A13 1.86755 0.00023 0.00003 0.00100 0.00103 1.86857 D1 1.05978 0.00010 0.00078 -0.00278 -0.00197 1.05781 D2 3.13063 0.00013 0.00091 -0.00135 -0.00047 3.13016 D3 -0.97619 -0.00020 -0.00098 -0.00354 -0.00451 -0.98070 D4 -1.04176 0.00007 0.00091 -0.00405 -0.00311 -1.04487 D5 1.02909 0.00010 0.00104 -0.00262 -0.00161 1.02748 D6 -3.07773 -0.00024 -0.00085 -0.00481 -0.00565 -3.08338 D7 -3.13458 0.00006 0.00074 -0.00337 -0.00260 -3.13719 D8 -1.06373 0.00009 0.00086 -0.00193 -0.00110 -1.06483 D9 1.11263 -0.00025 -0.00103 -0.00412 -0.00514 1.10749 D10 -1.17141 0.00065 0.00000 0.00000 0.00000 -1.17141 D11 3.02066 0.00018 -0.00365 0.00018 -0.00347 3.01719 D12 1.00341 -0.00003 -0.00355 -0.00217 -0.00573 0.99768 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.005429 0.001800 NO RMS Displacement 0.002392 0.001200 NO Predicted change in Energy=-3.753740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037212 0.049257 0.068969 2 1 0 -0.486051 0.874333 0.626268 3 1 0 -0.338203 -0.895261 0.532839 4 1 0 -0.436764 0.065600 -0.950314 5 6 0 1.475537 0.194411 0.058034 6 1 0 1.868305 0.172890 1.077142 7 1 0 1.939968 -0.637261 -0.490567 8 8 0 1.893629 1.453187 -0.473233 9 1 0 1.658791 1.456845 -1.416138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092149 0.000000 3 H 1.094479 1.778215 0.000000 4 H 1.094919 1.772594 1.769946 0.000000 5 C 1.519736 2.152443 2.168519 2.165698 0.000000 6 H 2.159327 2.497660 2.511153 3.071715 1.092389 7 H 2.166478 3.068845 2.510774 2.520761 1.099244 8 O 2.448091 2.684558 3.392412 2.753858 1.428833 9 H 2.657682 3.018458 3.649506 2.558105 1.949488 6 7 8 9 6 H 0.000000 7 H 1.766124 0.000000 8 O 2.010837 2.091034 0.000000 9 H 2.812273 2.306734 0.971716 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211759 -0.242995 -0.019624 2 1 0 -1.257717 -0.797091 -0.959653 3 1 0 -2.085935 0.412162 0.047229 4 1 0 -1.265743 -0.960888 0.805338 5 6 0 0.077625 0.558729 0.046143 6 1 0 0.123404 1.275901 -0.776585 7 1 0 0.130227 1.130464 0.983528 8 8 0 1.234360 -0.264308 -0.115528 9 1 0 1.285685 -0.840486 0.665252 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2127010 9.1914792 8.1316195 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 81.5316750521 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) = -154.074129718 A.U. after 9 cycles Convg = 0.2694D-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 = 0.1627107069D-01 E2= -0.5386057838D-01 alpha-beta T2 = 0.1020181943D+00 E2= -0.3352405009D+00 beta-beta T2 = 0.1627107069D-01 E2= -0.5386057838D-01 ANorm= 0.1065157423D+01 E2 = -0.4429616576D+00 EUMP2 = -0.15451709137588D+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=2.82D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.80D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=4.99D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.84D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.65D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.40D-08 Max=4.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-08 Max=6.59D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-09 Max=1.27D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.65D-10 Max=3.97D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.06D-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 -0.000122988 -0.000145999 -0.000238917 2 1 0.000017571 0.000003322 -0.000013423 3 1 0.000015723 -0.000004675 -0.000011508 4 1 0.000018633 0.000016176 -0.000008885 5 6 0.000029018 0.000220881 0.000414904 6 1 -0.000020429 -0.000006339 0.000005760 7 1 -0.000012935 0.000016329 -0.000001710 8 8 0.000486184 -0.000271804 -0.000295645 9 1 -0.000410778 0.000172110 0.000149424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486184 RMS 0.000186206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416622 RMS 0.000103805 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= -3.95D-06 DEPred=-3.75D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.6955D-01 4.0762D-02 Trust test= 1.05D+00 RLast= 1.36D-02 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00458 0.04478 0.05404 0.05521 0.05876 Eigenvalues --- 0.11177 0.12540 0.13853 0.14399 0.17139 Eigenvalues --- 0.18588 0.25467 0.33278 0.33987 0.34203 Eigenvalues --- 0.34506 0.35478 0.36614 0.40384 0.53009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.26455583D-08. DIIS coeffs: 1.05394 -0.05394 Iteration 1 RMS(Cart)= 0.00039290 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06386 -0.00001 -0.00002 -0.00003 -0.00004 2.06382 R2 2.06827 -0.00001 0.00001 -0.00004 -0.00002 2.06824 R3 2.06910 0.00000 0.00001 0.00000 0.00000 2.06910 R4 2.87188 0.00008 0.00004 0.00027 0.00032 2.87220 R5 2.06432 0.00000 -0.00003 0.00001 -0.00001 2.06430 R6 2.07727 -0.00002 -0.00004 -0.00002 -0.00006 2.07721 R7 2.70010 -0.00001 0.00004 -0.00006 -0.00003 2.70008 R8 1.83628 -0.00005 0.00000 -0.00008 -0.00008 1.83620 A1 1.89934 0.00002 0.00006 0.00020 0.00026 1.89960 A2 1.88997 0.00001 0.00006 -0.00004 0.00002 1.88999 A3 1.91835 -0.00001 -0.00006 -0.00003 -0.00008 1.91826 A4 1.88292 0.00002 0.00002 0.00011 0.00013 1.88305 A5 1.93823 -0.00001 0.00003 -0.00005 -0.00002 1.93820 A6 1.93383 -0.00003 -0.00011 -0.00019 -0.00030 1.93353 A7 1.92762 0.00016 0.00014 -0.00022 -0.00008 1.92755 A8 1.93038 -0.00017 -0.00020 0.00009 -0.00011 1.93027 A9 1.95852 -0.00002 -0.00003 -0.00008 -0.00011 1.95841 A10 1.87421 0.00001 0.00009 0.00005 0.00015 1.87435 A11 1.83281 0.00002 0.00005 0.00015 0.00020 1.83301 A12 1.93622 0.00001 -0.00004 0.00001 -0.00003 1.93619 A13 1.86857 -0.00002 0.00006 -0.00014 -0.00009 1.86848 D1 1.05781 0.00004 -0.00011 -0.00042 -0.00053 1.05728 D2 3.13016 0.00005 -0.00003 -0.00044 -0.00046 3.12970 D3 -0.98070 -0.00008 -0.00024 -0.00042 -0.00066 -0.98136 D4 -1.04487 0.00003 -0.00017 -0.00062 -0.00079 -1.04566 D5 1.02748 0.00004 -0.00009 -0.00064 -0.00072 1.02676 D6 -3.08338 -0.00009 -0.00030 -0.00062 -0.00092 -3.08431 D7 -3.13719 0.00003 -0.00014 -0.00061 -0.00075 -3.13793 D8 -1.06483 0.00004 -0.00006 -0.00062 -0.00068 -1.06551 D9 1.10749 -0.00009 -0.00028 -0.00060 -0.00088 1.10661 D10 -1.17141 0.00042 0.00000 0.00000 0.00000 -1.17141 D11 3.01719 0.00022 -0.00019 0.00021 0.00003 3.01722 D12 0.99768 0.00019 -0.00031 0.00007 -0.00024 0.99743 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-4.622820D-08 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) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5197 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0992 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4288 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.824 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2874 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9131 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8831 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0523 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8004 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4447 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.6027 -DE/DX = -0.0002 ! ! A9 A(1,5,8) 112.2152 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3842 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.0121 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9373 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.0613 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6081 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.3451 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -56.1899 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -59.8668 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.8702 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -176.6648 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) -179.7475 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -61.0105 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 63.4545 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) -67.1166 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) 172.8724 -DE/DX = 0.0002 ! ! D12 D(7,5,8,9) 57.1628 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02445577 RMS(Int)= 0.02132807 Iteration 2 RMS(Cart)= 0.00064948 RMS(Int)= 0.02131509 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.02131509 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.02131509 Iteration 1 RMS(Cart)= 0.01198328 RMS(Int)= 0.01050312 Iteration 2 RMS(Cart)= 0.00589168 RMS(Int)= 0.01174395 Iteration 3 RMS(Cart)= 0.00290184 RMS(Int)= 0.01310805 Iteration 4 RMS(Cart)= 0.00143083 RMS(Int)= 0.01390980 Iteration 5 RMS(Cart)= 0.00070593 RMS(Int)= 0.01433090 Iteration 6 RMS(Cart)= 0.00034839 RMS(Int)= 0.01454432 Iteration 7 RMS(Cart)= 0.00017196 RMS(Int)= 0.01465097 Iteration 8 RMS(Cart)= 0.00008489 RMS(Int)= 0.01470392 Iteration 9 RMS(Cart)= 0.00004190 RMS(Int)= 0.01473013 Iteration 10 RMS(Cart)= 0.00002069 RMS(Int)= 0.01474309 Iteration 11 RMS(Cart)= 0.00001021 RMS(Int)= 0.01474949 Iteration 12 RMS(Cart)= 0.00000504 RMS(Int)= 0.01475265 Iteration 13 RMS(Cart)= 0.00000249 RMS(Int)= 0.01475421 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.01475498 Iteration 15 RMS(Cart)= 0.00000061 RMS(Int)= 0.01475536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047374 0.044123 0.081021 2 1 0 -0.481134 0.866218 0.654424 3 1 0 -0.333709 -0.902883 0.549069 4 1 0 -0.475640 0.064426 -0.926505 5 6 0 1.464468 0.191527 0.027493 6 1 0 1.808029 0.171725 1.064361 7 1 0 1.984145 -0.615586 -0.508313 8 8 0 1.867667 1.468190 -0.471718 9 1 0 1.751548 1.446260 -1.436831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092144 0.000000 3 H 1.094476 1.778357 0.000000 4 H 1.094958 1.772636 1.770070 0.000000 5 C 1.519954 2.152583 2.168690 2.165707 0.000000 6 H 2.103749 2.427064 2.450990 3.031535 1.092484 7 H 2.215762 3.102467 2.563795 2.586086 1.099357 8 O 2.449668 2.673469 3.392647 2.769201 1.428863 9 H 2.739706 3.113626 3.716258 2.670256 1.949620 6 7 8 9 6 H 0.000000 7 H 1.767534 0.000000 8 O 2.010950 2.087350 0.000000 9 H 2.807773 2.273204 0.972320 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 -1.216832 -0.243362 -0.006821 2 1 0 -1.258328 -0.827238 -0.928854 3 1 0 -2.087869 0.418198 0.032033 4 1 0 -1.280923 -0.934023 0.840418 5 6 0 0.076572 0.553402 0.043511 6 1 0 0.066113 1.204377 -0.833783 7 1 0 0.184553 1.194884 0.929753 8 8 0 1.229898 -0.273517 -0.122901 9 1 0 1.378828 -0.728297 0.723504 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4730480 9.1288905 8.1188167 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 81.4798569306 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) = -154.072869951 A.U. after 11 cycles Convg = 0.3805D-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 = 0.1626975887D-01 E2= -0.5386096061D-01 alpha-beta T2 = 0.1020744315D+00 E2= -0.3353225027D+00 beta-beta T2 = 0.1626975887D-01 E2= -0.5386096061D-01 ANorm= 0.1065182590D+01 E2 = -0.4430444239D+00 EUMP2 = -0.15451591437465D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.70D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.90D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=2.00D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.55D-07 Max=5.09D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.57D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.83D-08 Max=5.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-08 Max=8.58D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.69D-09 Max=1.39D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.17D-10 Max=4.10D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.28D-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 -0.000645890 -0.003712825 -0.009672671 2 1 0.001490576 0.000049967 -0.000116537 3 1 0.000237746 -0.000045463 0.000140269 4 1 -0.001453582 0.000068110 0.000194822 5 6 0.000090038 0.004935188 0.012642815 6 1 0.006126413 -0.000377135 -0.000741411 7 1 -0.005423703 -0.001028051 -0.000542707 8 8 0.000537648 -0.000593742 -0.002853574 9 1 -0.000959245 0.000703951 0.000948995 ------------------------------------------------------------------- Cartesian Forces: Max 0.012642815 RMS 0.003734390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008731831 RMS 0.002673005 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 --- 0.00459 0.04463 0.05402 0.05557 0.05860 Eigenvalues --- 0.11182 0.12553 0.13832 0.14407 0.17180 Eigenvalues --- 0.18614 0.25445 0.33292 0.33987 0.34204 Eigenvalues --- 0.34509 0.35486 0.36614 0.40382 0.53011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66030364D-03 EMin= 4.58666994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02750079 RMS(Int)= 0.00085490 Iteration 2 RMS(Cart)= 0.00072723 RMS(Int)= 0.00045937 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00045937 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00001973 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00002461 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00002610 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002688 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06385 -0.00062 0.00000 -0.00034 -0.00034 2.06351 R2 2.06826 0.00004 0.00000 -0.00027 -0.00027 2.06799 R3 2.06917 0.00039 0.00000 -0.00095 -0.00095 2.06822 R4 2.87230 0.00039 0.00000 0.00299 0.00299 2.87529 R5 2.06449 0.00123 0.00000 0.00059 0.00059 2.06508 R6 2.07748 -0.00154 0.00000 -0.00126 -0.00126 2.07623 R7 2.70016 0.00064 0.00000 0.00038 0.00038 2.70054 R8 1.83742 -0.00084 0.00000 -0.00298 -0.00298 1.83444 A1 1.89957 0.00089 0.00000 0.00191 0.00191 1.90148 A2 1.88999 -0.00008 0.00000 -0.00110 -0.00111 1.88889 A3 1.91828 -0.00239 0.00000 -0.00288 -0.00288 1.91540 A4 1.88306 -0.00057 0.00000 0.00361 0.00361 1.88668 A5 1.93820 -0.00037 0.00000 -0.00095 -0.00096 1.93725 A6 1.93353 0.00255 0.00000 -0.00044 -0.00044 1.93309 A7 1.85211 0.00873 0.00000 0.06699 0.06723 1.91934 A8 2.00001 -0.00772 0.00000 -0.06238 -0.06227 1.93774 A9 1.96019 -0.00089 0.00000 -0.00445 -0.00543 1.95476 A10 1.87612 -0.00091 0.00000 -0.00366 -0.00252 1.87361 A11 1.83283 -0.00202 0.00000 0.00359 0.00287 1.83570 A12 1.93082 0.00351 0.00000 0.00871 0.00741 1.93823 A13 1.86809 0.00053 0.00000 0.00156 0.00156 1.86966 D1 1.04380 0.00037 0.00000 0.01256 0.01306 1.05686 D2 3.11112 0.00071 0.00000 0.01741 0.01670 3.12783 D3 -0.94950 -0.00184 0.00000 -0.02833 -0.02813 -0.97763 D4 -1.05911 0.00108 0.00000 0.01268 0.01318 -1.04593 D5 1.00821 0.00142 0.00000 0.01753 0.01683 1.02504 D6 -3.05242 -0.00113 0.00000 -0.02821 -0.02801 -3.08042 D7 3.13179 0.00035 0.00000 0.00906 0.00956 3.14135 D8 -1.08408 0.00069 0.00000 0.01391 0.01321 -1.07087 D9 1.13849 -0.00186 0.00000 -0.03183 -0.03163 1.10686 D10 -1.34594 0.00640 0.00000 0.00000 0.00000 -1.34594 D11 2.93218 -0.00236 0.00000 -0.07930 -0.07928 2.85290 D12 0.91301 -0.00187 0.00000 -0.08116 -0.08149 0.83151 Item Value Threshold Converged? Maximum Force 0.005972 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.100379 0.001800 NO RMS Displacement 0.027503 0.001200 NO Predicted change in Energy=-8.518336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048940 0.042943 0.078625 2 1 0 -0.496259 0.859170 0.649644 3 1 0 -0.333261 -0.909088 0.537276 4 1 0 -0.460840 0.068425 -0.935044 5 6 0 1.463767 0.204160 0.050235 6 1 0 1.861148 0.177131 1.067858 7 1 0 1.937076 -0.615149 -0.508188 8 8 0 1.856970 1.475211 -0.471344 9 1 0 1.758340 1.431196 -1.436062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091963 0.000000 3 H 1.094333 1.779307 0.000000 4 H 1.094457 1.771375 1.771874 0.000000 5 C 1.521538 2.151750 2.169295 2.166406 0.000000 6 H 2.155232 2.489467 2.505358 3.068397 1.092794 7 H 2.172946 3.071695 2.516710 2.529719 1.098692 8 O 2.446702 2.678396 3.391064 2.750693 1.429064 9 H 2.736381 3.124196 3.707532 2.651966 1.949736 6 7 8 9 6 H 0.000000 7 H 1.765614 0.000000 8 O 2.013498 2.092219 0.000000 9 H 2.802296 2.253979 0.970745 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 -1.216080 -0.244001 -0.012472 2 1 0 -1.264369 -0.806470 -0.947181 3 1 0 -2.087658 0.414671 0.051289 4 1 0 -1.265893 -0.955177 0.817940 5 6 0 0.076983 0.556216 0.039679 6 1 0 0.113434 1.261323 -0.794403 7 1 0 0.140862 1.142038 0.966963 8 8 0 1.227943 -0.275153 -0.122625 9 1 0 1.374663 -0.728447 0.723155 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2928818 9.1517679 8.1273089 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 81.4822458716 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) = -154.073926712 A.U. after 10 cycles Convg = 0.4360D-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 = 0.1625997483D-01 E2= -0.5383536223D-01 alpha-beta T2 = 0.1019989676D+00 E2= -0.3351944182D+00 beta-beta T2 = 0.1625997483D-01 E2= -0.5383536223D-01 ANorm= 0.1065137980D+01 E2 = -0.4428651426D+00 EUMP2 = -0.15451679185437D+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=2.67D-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=3.35D-04 Max=3.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.07D-06 Max=3.33D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.62D-07 Max=4.84D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.70D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.89D-08 Max=5.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=8.04D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.36D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.12D-10 Max=4.23D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.00D-11 Max=2.58D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091013 -0.000260049 -0.001549802 2 1 0.000043437 -0.000078789 0.000101489 3 1 -0.000148691 -0.000068479 0.000112973 4 1 -0.000126870 -0.000098597 -0.000048496 5 6 -0.001175253 0.000600117 0.002389039 6 1 0.000300056 -0.000152493 -0.000081754 7 1 -0.000313015 0.000001030 -0.000076166 8 8 0.001619081 -0.000591827 -0.000562118 9 1 -0.001289759 0.000649089 -0.000285166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389039 RMS 0.000790507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574944 RMS 0.000448348 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= -8.77D-04 DEPred=-8.52D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.6955D-01 4.7645D-01 Trust test= 1.03D+00 RLast= 1.59D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.04412 0.05408 0.05519 0.05855 Eigenvalues --- 0.11180 0.12518 0.13829 0.14411 0.16946 Eigenvalues --- 0.18629 0.25473 0.33356 0.33978 0.34223 Eigenvalues --- 0.34490 0.35470 0.36610 0.40371 0.53059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.53750520D-06 EMin= 4.58519619D-03 Quartic linear search produced a step of 0.06187. Iteration 1 RMS(Cart)= 0.00194739 RMS(Int)= 0.00003078 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003053 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06351 -0.00002 -0.00002 0.00009 0.00007 2.06358 R2 2.06799 0.00015 -0.00002 0.00048 0.00046 2.06845 R3 2.06822 0.00009 -0.00006 0.00022 0.00016 2.06838 R4 2.87529 -0.00083 0.00019 -0.00305 -0.00287 2.87242 R5 2.06508 0.00004 0.00004 -0.00016 -0.00012 2.06496 R6 2.07623 -0.00010 -0.00008 -0.00001 -0.00009 2.07614 R7 2.70054 0.00045 0.00002 0.00113 0.00115 2.70169 R8 1.83444 0.00039 -0.00018 0.00074 0.00055 1.83499 A1 1.90148 -0.00010 0.00012 -0.00181 -0.00169 1.89979 A2 1.88889 0.00002 -0.00007 0.00039 0.00033 1.88921 A3 1.91540 -0.00010 -0.00018 0.00058 0.00040 1.91581 A4 1.88668 -0.00012 0.00022 -0.00088 -0.00065 1.88602 A5 1.93725 0.00012 -0.00006 0.00088 0.00082 1.93806 A6 1.93309 0.00017 -0.00003 0.00075 0.00073 1.93382 A7 1.91934 0.00097 0.00416 0.00045 0.00462 1.92396 A8 1.93774 -0.00092 -0.00385 0.00016 -0.00368 1.93405 A9 1.95476 -0.00007 -0.00034 0.00016 -0.00025 1.95452 A10 1.87361 -0.00004 -0.00016 -0.00023 -0.00031 1.87330 A11 1.83570 -0.00002 0.00018 0.00067 0.00080 1.83650 A12 1.93823 0.00015 0.00046 -0.00118 -0.00081 1.93742 A13 1.86966 0.00041 0.00010 0.00139 0.00148 1.87114 D1 1.05686 0.00013 0.00081 0.00139 0.00223 1.05909 D2 3.12783 0.00013 0.00103 0.00150 0.00248 3.13031 D3 -0.97763 -0.00042 -0.00174 0.00018 -0.00155 -0.97918 D4 -1.04593 0.00024 0.00082 0.00270 0.00355 -1.04238 D5 1.02504 0.00024 0.00104 0.00281 0.00380 1.02884 D6 -3.08042 -0.00031 -0.00173 0.00149 -0.00023 -3.08065 D7 3.14135 0.00020 0.00059 0.00273 0.00335 -3.13848 D8 -1.07087 0.00020 0.00082 0.00283 0.00360 -1.06727 D9 1.10686 -0.00035 -0.00196 0.00152 -0.00043 1.10643 D10 -1.34594 0.00157 0.00000 0.00000 0.00000 -1.34594 D11 2.85290 0.00045 -0.00491 -0.00104 -0.00594 2.84696 D12 0.83151 0.00043 -0.00504 -0.00057 -0.00563 0.82588 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006646 0.001800 NO RMS Displacement 0.001946 0.001200 NO Predicted change in Energy=-5.760441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048139 0.042978 0.078395 2 1 0 -0.496964 0.858840 0.648825 3 1 0 -0.333583 -0.908623 0.537830 4 1 0 -0.459412 0.067086 -0.935653 5 6 0 1.463021 0.204714 0.051952 6 1 0 1.864015 0.176168 1.068046 7 1 0 1.933559 -0.614579 -0.508743 8 8 0 1.856192 1.475801 -0.471236 9 1 0 1.759311 1.431615 -1.436417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092001 0.000000 3 H 1.094579 1.778466 0.000000 4 H 1.094541 1.771682 1.771720 0.000000 5 C 1.520020 2.150739 2.168728 2.165653 0.000000 6 H 2.157193 2.493192 2.507456 3.070019 1.092729 7 H 2.168925 3.068936 2.514300 2.524525 1.098647 8 O 2.445722 2.678156 3.390989 2.749943 1.429675 9 H 2.736758 3.125233 3.708716 2.652440 1.951491 6 7 8 9 6 H 0.000000 7 H 1.765327 0.000000 8 O 2.014570 2.092147 0.000000 9 H 2.803470 2.253409 0.971037 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 -1.215108 -0.244283 -0.012782 2 1 0 -1.263915 -0.805675 -0.948155 3 1 0 -2.088012 0.413028 0.051128 4 1 0 -1.264900 -0.956181 0.817122 5 6 0 0.075949 0.556277 0.039533 6 1 0 0.114623 1.265757 -0.790648 7 1 0 0.137497 1.137423 0.969860 8 8 0 1.227948 -0.274695 -0.122807 9 1 0 1.376083 -0.728762 0.722647 --------------------------------------------------------------------- Rotational constants (GHZ): 34.2955107 9.1565823 8.1312356 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 81.4903986067 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) = -154.073916118 A.U. after 8 cycles Convg = 0.9493D-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 = 0.1626079985D-01 E2= -0.5383914206D-01 alpha-beta T2 = 0.1019977755D+00 E2= -0.3352034462D+00 beta-beta T2 = 0.1626079985D-01 E2= -0.5383914206D-01 ANorm= 0.1065138195D+01 E2 = -0.4428817303D+00 EUMP2 = -0.15451679784868D+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=2.66D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.06D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.14D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.99D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-06 Max=3.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.63D-07 Max=4.79D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-07 Max=1.68D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.90D-08 Max=5.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-08 Max=8.03D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.37D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.13D-10 Max=4.27D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.01D-11 Max=2.60D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116262 -0.000281376 -0.000898381 2 1 -0.000017011 -0.000014557 0.000018599 3 1 -0.000017702 -0.000010595 0.000019825 4 1 -0.000003092 -0.000028773 0.000005757 5 6 -0.000382969 0.000543864 0.001225427 6 1 0.000013213 -0.000015683 0.000007693 7 1 0.000009185 -0.000007503 0.000008030 8 8 0.001603413 -0.000661049 -0.000447313 9 1 -0.001321299 0.000475673 0.000060364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603413 RMS 0.000545380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001249852 RMS 0.000305869 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= -5.99D-06 DEPred=-5.76D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.6955D-01 4.0855D-02 Trust test= 1.04D+00 RLast= 1.36D-02 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00453 0.04533 0.05432 0.05495 0.05802 Eigenvalues --- 0.11128 0.12492 0.13746 0.14346 0.17027 Eigenvalues --- 0.18589 0.25492 0.32824 0.33962 0.34221 Eigenvalues --- 0.34467 0.35506 0.36587 0.40095 0.52760 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=-1.28888910D-07. DIIS coeffs: 1.04235 -0.04235 Iteration 1 RMS(Cart)= 0.00047345 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 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 2.06358 0.00001 0.00000 0.00002 0.00002 2.06361 R2 2.06845 0.00002 0.00002 0.00006 0.00008 2.06853 R3 2.06838 0.00000 0.00001 -0.00002 -0.00001 2.06837 R4 2.87242 -0.00006 -0.00012 -0.00013 -0.00025 2.87217 R5 2.06496 0.00001 -0.00001 0.00005 0.00005 2.06501 R6 2.07614 0.00001 0.00000 0.00002 0.00002 2.07616 R7 2.70169 0.00005 0.00005 0.00007 0.00012 2.70182 R8 1.83499 0.00005 0.00002 0.00007 0.00009 1.83508 A1 1.89979 -0.00003 -0.00007 -0.00023 -0.00030 1.89949 A2 1.88921 0.00000 0.00001 0.00013 0.00014 1.88936 A3 1.91581 0.00002 0.00002 0.00015 0.00016 1.91597 A4 1.88602 -0.00001 -0.00003 -0.00014 -0.00017 1.88585 A5 1.93806 0.00000 0.00003 -0.00006 -0.00002 1.93804 A6 1.93382 0.00001 0.00003 0.00015 0.00018 1.93400 A7 1.92396 0.00055 0.00020 -0.00010 0.00009 1.92406 A8 1.93405 -0.00050 -0.00016 0.00022 0.00006 1.93412 A9 1.95452 -0.00004 -0.00001 0.00001 0.00000 1.95452 A10 1.87330 -0.00002 -0.00001 -0.00017 -0.00018 1.87312 A11 1.83650 0.00000 0.00003 -0.00006 -0.00002 1.83648 A12 1.93742 0.00004 -0.00003 0.00007 0.00004 1.93745 A13 1.87114 0.00004 0.00006 0.00012 0.00018 1.87132 D1 1.05909 0.00010 0.00009 0.00065 0.00075 1.05984 D2 3.13031 0.00011 0.00011 0.00052 0.00062 3.13093 D3 -0.97918 -0.00023 -0.00007 0.00078 0.00071 -0.97847 D4 -1.04238 0.00011 0.00015 0.00088 0.00103 -1.04135 D5 1.02884 0.00013 0.00016 0.00074 0.00090 1.02974 D6 -3.08065 -0.00022 -0.00001 0.00101 0.00100 -3.07965 D7 -3.13848 0.00012 0.00014 0.00100 0.00114 -3.13734 D8 -1.06727 0.00013 0.00015 0.00086 0.00102 -1.06625 D9 1.10643 -0.00021 -0.00002 0.00113 0.00111 1.10754 D10 -1.34594 0.00125 0.00000 0.00000 0.00000 -1.34594 D11 2.84696 0.00061 -0.00025 0.00015 -0.00010 2.84686 D12 0.82588 0.00060 -0.00024 0.00035 0.00011 0.82599 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-5.013974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,5) 1.52 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0986 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4297 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.971 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.85 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2439 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7676 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0611 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0429 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7995 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2349 -DE/DX = 0.0005 ! ! A8 A(1,5,7) 110.8131 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 111.9855 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3321 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.2239 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0059 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.2084 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.6816 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 179.3536 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -56.1029 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) -59.7239 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 58.9481 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) -176.5084 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -179.8218 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -61.1499 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 63.3937 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) -77.1167 -DE/DX = 0.0012 ! ! D11 D(6,5,8,9) 163.1191 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) 47.3197 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02464187 RMS(Int)= 0.02132457 Iteration 2 RMS(Cart)= 0.00067040 RMS(Int)= 0.02131154 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.02131154 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.02131154 Iteration 1 RMS(Cart)= 0.01205080 RMS(Int)= 0.01049839 Iteration 2 RMS(Cart)= 0.00591855 RMS(Int)= 0.01173870 Iteration 3 RMS(Cart)= 0.00291323 RMS(Int)= 0.01310177 Iteration 4 RMS(Cart)= 0.00143582 RMS(Int)= 0.01390267 Iteration 5 RMS(Cart)= 0.00070816 RMS(Int)= 0.01432321 Iteration 6 RMS(Cart)= 0.00034939 RMS(Int)= 0.01453630 Iteration 7 RMS(Cart)= 0.00017241 RMS(Int)= 0.01464274 Iteration 8 RMS(Cart)= 0.00008509 RMS(Int)= 0.01469559 Iteration 9 RMS(Cart)= 0.00004199 RMS(Int)= 0.01472174 Iteration 10 RMS(Cart)= 0.00002073 RMS(Int)= 0.01473466 Iteration 11 RMS(Cart)= 0.00001023 RMS(Int)= 0.01474105 Iteration 12 RMS(Cart)= 0.00000505 RMS(Int)= 0.01474420 Iteration 13 RMS(Cart)= 0.00000249 RMS(Int)= 0.01474575 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.01474652 Iteration 15 RMS(Cart)= 0.00000061 RMS(Int)= 0.01474690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058326 0.037436 0.090012 2 1 0 -0.491225 0.852671 0.673552 3 1 0 -0.328855 -0.914441 0.557944 4 1 0 -0.499661 0.060645 -0.911375 5 6 0 1.451111 0.201014 0.018794 6 1 0 1.804322 0.175883 1.052688 7 1 0 1.976039 -0.594626 -0.527799 8 8 0 1.829295 1.488160 -0.475668 9 1 0 1.855300 1.427259 -1.445148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092030 0.000000 3 H 1.094631 1.778317 0.000000 4 H 1.094573 1.771827 1.771684 0.000000 5 C 1.519944 2.150822 2.168687 2.165740 0.000000 6 H 2.101279 2.423082 2.446227 3.029713 1.092852 7 H 2.218070 3.102467 2.567812 2.589517 1.098798 8 O 2.446979 2.666340 3.390938 2.766166 1.429776 9 H 2.819626 3.213288 3.777098 2.774597 1.951966 6 7 8 9 6 H 0.000000 7 H 1.766666 0.000000 8 O 2.014589 2.088600 0.000000 9 H 2.794231 2.223539 0.971739 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 -1.220311 -0.243249 0.002247 2 1 0 -1.263994 -0.844192 -0.908516 3 1 0 -2.089521 0.421567 0.028913 4 1 0 -1.283037 -0.918201 0.861663 5 6 0 0.075302 0.550907 0.032769 6 1 0 0.058968 1.185203 -0.857022 7 1 0 0.192167 1.209600 0.904447 8 8 0 1.222968 -0.287103 -0.124911 9 1 0 1.471724 -0.603107 0.759702 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6049081 9.0987192 8.1131601 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 81.4435758159 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) = -154.072367343 A.U. after 11 cycles Convg = 0.4538D-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 = 0.1626073846D-01 E2= -0.5384276704D-01 alpha-beta T2 = 0.1020574099D+00 E2= -0.3352957396D+00 beta-beta T2 = 0.1626073846D-01 E2= -0.5384276704D-01 ANorm= 0.1065166131D+01 E2 = -0.4429812736D+00 EUMP2 = -0.15451534861629D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-03 Max=2.80D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=2.92D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-05 Max=2.00D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-06 Max=2.73D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.78D-07 Max=6.11D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.15D-08 Max=6.03D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.90D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-09 Max=1.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.35D-10 Max=3.81D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.76D-11 Max=2.31D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683731 -0.003777837 -0.010323799 2 1 0.001449627 0.000070061 -0.000093495 3 1 0.000282195 0.000009571 0.000155409 4 1 -0.001431735 0.000035782 0.000204474 5 6 0.000060455 0.005139880 0.013635746 6 1 0.006170663 -0.000577947 -0.000651688 7 1 -0.005487022 -0.001098066 -0.000514290 8 8 0.001453452 -0.000793311 -0.003310489 9 1 -0.001813903 0.000991867 0.000898131 ------------------------------------------------------------------- Cartesian Forces: Max 0.013635746 RMS 0.003977637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009049214 RMS 0.002800203 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 --- 0.00453 0.04500 0.05427 0.05520 0.05786 Eigenvalues --- 0.11129 0.12510 0.13735 0.14346 0.17056 Eigenvalues --- 0.18621 0.25465 0.32838 0.33965 0.34221 Eigenvalues --- 0.34468 0.35514 0.36587 0.40091 0.52761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74036039D-03 EMin= 4.52728151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02789193 RMS(Int)= 0.00092813 Iteration 2 RMS(Cart)= 0.00079124 RMS(Int)= 0.00048978 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00048978 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002876 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002962 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 -0.00057 0.00000 0.00017 0.00017 2.06381 R2 2.06855 -0.00001 0.00000 0.00052 0.00052 2.06907 R3 2.06844 0.00039 0.00000 -0.00116 -0.00116 2.06728 R4 2.87228 0.00030 0.00000 -0.00106 -0.00106 2.87122 R5 2.06519 0.00139 0.00000 0.00123 0.00123 2.06642 R6 2.07643 -0.00157 0.00000 -0.00107 -0.00107 2.07535 R7 2.70189 0.00092 0.00000 0.00253 0.00253 2.70441 R8 1.83632 -0.00101 0.00000 -0.00219 -0.00219 1.83413 A1 1.89946 0.00087 0.00000 -0.00225 -0.00226 1.89720 A2 1.88936 -0.00007 0.00000 0.00061 0.00061 1.88997 A3 1.91598 -0.00234 0.00000 -0.00074 -0.00074 1.91524 A4 1.88586 -0.00054 0.00000 0.00175 0.00175 1.88761 A5 1.93805 -0.00044 0.00000 -0.00090 -0.00091 1.93714 A6 1.93400 0.00253 0.00000 0.00155 0.00155 1.93554 A7 1.84852 0.00905 0.00000 0.06921 0.06945 1.91796 A8 2.00403 -0.00801 0.00000 -0.06352 -0.06342 1.94061 A9 1.95602 -0.00113 0.00000 -0.00531 -0.00637 1.94965 A10 1.87502 -0.00100 0.00000 -0.00551 -0.00430 1.87072 A11 1.83629 -0.00174 0.00000 0.00564 0.00488 1.84117 A12 1.93208 0.00361 0.00000 0.00873 0.00733 1.93940 A13 1.87097 0.00077 0.00000 0.00524 0.00524 1.87621 D1 1.04651 0.00048 0.00000 0.02066 0.02119 1.06771 D2 3.11234 0.00080 0.00000 0.02441 0.02366 3.13601 D3 -0.94676 -0.00208 0.00000 -0.02304 -0.02282 -0.96957 D4 -1.05465 0.00121 0.00000 0.02455 0.02508 -1.02957 D5 1.01119 0.00153 0.00000 0.02829 0.02754 1.03873 D6 -3.04791 -0.00135 0.00000 -0.01915 -0.01893 -3.06685 D7 3.13253 0.00050 0.00000 0.02192 0.02245 -3.12821 D8 -1.08482 0.00081 0.00000 0.02566 0.02492 -1.05991 D9 1.13926 -0.00206 0.00000 -0.02178 -0.02156 1.11770 D10 -1.52047 0.00714 0.00000 0.00000 0.00000 -1.52047 D11 2.76194 -0.00203 0.00000 -0.08252 -0.08251 2.67944 D12 0.74155 -0.00165 0.00000 -0.08339 -0.08374 0.65781 Item Value Threshold Converged? Maximum Force 0.005965 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.103694 0.001800 NO RMS Displacement 0.027887 0.001200 NO Predicted change in Energy=-8.923011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058660 0.036902 0.086715 2 1 0 -0.507191 0.848274 0.663969 3 1 0 -0.328720 -0.916409 0.552635 4 1 0 -0.484250 0.056447 -0.920874 5 6 0 1.449864 0.212488 0.041385 6 1 0 1.859195 0.176806 1.054758 7 1 0 1.926543 -0.595417 -0.529732 8 8 0 1.818130 1.495519 -0.474656 9 1 0 1.863089 1.419389 -1.441200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092120 0.000000 3 H 1.094904 1.777176 0.000000 4 H 1.093958 1.771791 1.772531 0.000000 5 C 1.519385 2.149860 2.167751 2.165891 0.000000 6 H 2.152870 2.490656 2.496842 3.067465 1.093504 7 H 2.172756 3.071193 2.522056 2.527813 1.098229 8 O 2.442344 2.668803 3.388464 2.751544 1.431114 9 H 2.817608 3.221200 3.772977 2.763756 1.955869 6 7 8 9 6 H 0.000000 7 H 1.763937 0.000000 8 O 2.019851 2.094469 0.000000 9 H 2.788159 2.212294 0.970579 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 -1.217848 -0.244935 -0.003394 2 1 0 -1.266841 -0.829599 -0.924530 3 1 0 -2.089219 0.416662 0.039255 4 1 0 -1.271701 -0.934517 0.844144 5 6 0 0.074158 0.553935 0.029122 6 1 0 0.104670 1.246611 -0.816466 7 1 0 0.145507 1.156238 0.944681 8 8 0 1.221091 -0.288034 -0.124898 9 1 0 1.470994 -0.605118 0.757729 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3996605 9.1284206 8.1257916 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 81.4463814235 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) = -154.073443883 A.U. after 10 cycles Convg = 0.5717D-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 = 0.1625188106D-01 E2= -0.5382030612D-01 alpha-beta T2 = 0.1019883185D+00 E2= -0.3351827598D+00 beta-beta T2 = 0.1625188106D-01 E2= -0.5382030612D-01 ANorm= 0.1065125383D+01 E2 = -0.4428233721D+00 EUMP2 = -0.15451626725461D+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=2.82D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.09D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.91D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.80D-07 Max=5.44D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.72D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.08D-08 Max=5.85D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=8.38D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.74D-09 Max=1.41D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.24D-10 Max=4.17D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.11D-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 -0.000221058 -0.000955047 -0.001335137 2 1 0.000209205 0.000030888 -0.000141691 3 1 0.000083453 0.000016867 -0.000062915 4 1 -0.000033764 0.000156070 -0.000115523 5 6 -0.000022394 0.001202915 0.002624960 6 1 0.000108347 -0.000131682 -0.000086990 7 1 -0.000403478 0.000124189 -0.000154971 8 8 0.002207563 -0.000899856 -0.000848213 9 1 -0.001927875 0.000455656 0.000120480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624960 RMS 0.000898076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002067301 RMS 0.000526155 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= -9.19D-04 DEPred=-8.92D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.6955D-01 4.9951D-01 Trust test= 1.03D+00 RLast= 1.67D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.04366 0.05395 0.05508 0.05810 Eigenvalues --- 0.11107 0.12567 0.13779 0.14336 0.17012 Eigenvalues --- 0.18569 0.25488 0.32828 0.33955 0.34234 Eigenvalues --- 0.34468 0.35474 0.36587 0.40111 0.52739 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.58330422D-06 EMin= 4.54238485D-03 Quartic linear search produced a step of 0.06093. Iteration 1 RMS(Cart)= 0.00309624 RMS(Int)= 0.00003362 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00003292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003292 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00014 0.00001 -0.00032 -0.00031 2.06350 R2 2.06907 -0.00006 0.00003 -0.00028 -0.00025 2.06882 R3 2.06728 0.00012 -0.00007 0.00030 0.00023 2.06751 R4 2.87122 0.00000 -0.00006 0.00041 0.00035 2.87157 R5 2.06642 -0.00004 0.00007 -0.00043 -0.00035 2.06607 R6 2.07535 -0.00019 -0.00007 -0.00032 -0.00038 2.07497 R7 2.70441 -0.00006 0.00015 -0.00020 -0.00005 2.70436 R8 1.83413 -0.00025 -0.00013 -0.00039 -0.00052 1.83361 A1 1.89720 0.00018 -0.00014 0.00158 0.00145 1.89864 A2 1.88997 0.00004 0.00004 -0.00070 -0.00067 1.88931 A3 1.91524 -0.00026 -0.00005 -0.00087 -0.00092 1.91433 A4 1.88761 0.00008 0.00011 0.00105 0.00116 1.88877 A5 1.93714 -0.00001 -0.00006 0.00060 0.00054 1.93768 A6 1.93554 -0.00001 0.00009 -0.00161 -0.00152 1.93403 A7 1.91796 0.00105 0.00423 -0.00072 0.00353 1.92149 A8 1.94061 -0.00111 -0.00386 -0.00066 -0.00453 1.93608 A9 1.94965 -0.00016 -0.00039 -0.00060 -0.00106 1.94859 A10 1.87072 0.00007 -0.00026 0.00148 0.00129 1.87201 A11 1.84117 0.00014 0.00030 0.00218 0.00243 1.84360 A12 1.93940 0.00011 0.00045 -0.00144 -0.00109 1.93831 A13 1.87621 -0.00011 0.00032 -0.00093 -0.00061 1.87560 D1 1.06771 0.00026 0.00129 -0.00226 -0.00094 1.06677 D2 3.13601 0.00033 0.00144 -0.00130 0.00009 3.13609 D3 -0.96957 -0.00048 -0.00139 -0.00414 -0.00551 -0.97509 D4 -1.02957 0.00022 0.00153 -0.00405 -0.00249 -1.03205 D5 1.03873 0.00028 0.00168 -0.00309 -0.00146 1.03727 D6 -3.06685 -0.00052 -0.00115 -0.00593 -0.00706 -3.07391 D7 -3.12821 0.00014 0.00137 -0.00470 -0.00330 -3.13151 D8 -1.05991 0.00020 0.00152 -0.00374 -0.00227 -1.06218 D9 1.11770 -0.00060 -0.00131 -0.00658 -0.00788 1.10982 D10 -1.52047 0.00207 0.00000 0.00000 0.00000 -1.52047 D11 2.67944 0.00080 -0.00503 -0.00015 -0.00517 2.67427 D12 0.65781 0.00058 -0.00510 -0.00240 -0.00752 0.65028 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.007209 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-5.310282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058499 0.036623 0.087143 2 1 0 -0.507495 0.846750 0.665475 3 1 0 -0.328672 -0.918277 0.549414 4 1 0 -0.481764 0.060262 -0.921469 5 6 0 1.450089 0.213764 0.043859 6 1 0 1.861670 0.178063 1.056120 7 1 0 1.923643 -0.594442 -0.529040 8 8 0 1.816367 1.495668 -0.476308 9 1 0 1.862661 1.415589 -1.442193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091957 0.000000 3 H 1.094770 1.777855 0.000000 4 H 1.094080 1.771332 1.773266 0.000000 5 C 1.519570 2.149235 2.168201 2.165059 0.000000 6 H 2.155452 2.492527 2.501262 3.068619 1.093318 7 H 2.169520 3.068279 2.518106 2.523614 1.098028 8 O 2.441600 2.669288 3.388278 2.745900 1.431087 9 H 2.816251 3.222340 3.770327 2.757606 1.955236 6 7 8 9 6 H 0.000000 7 H 1.764465 0.000000 8 O 2.021502 2.093526 0.000000 9 H 2.788016 2.208573 0.970304 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 -1.217599 -0.245009 -0.003834 2 1 0 -1.267905 -0.825079 -0.927608 3 1 0 -2.089450 0.415247 0.045750 4 1 0 -1.266178 -0.939686 0.840011 5 6 0 0.074205 0.554537 0.028746 6 1 0 0.105884 1.251520 -0.813011 7 1 0 0.143361 1.150798 0.948178 8 8 0 1.220609 -0.288146 -0.125054 9 1 0 1.469778 -0.604794 0.757635 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3756048 9.1349911 8.1297660 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 81.4562686124 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) = -154.073474495 A.U. after 9 cycles Convg = 0.2379D-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 = 0.1624995976D-01 E2= -0.5381745743D-01 alpha-beta T2 = 0.1019726760D+00 E2= -0.3351633463D+00 beta-beta T2 = 0.1624995976D-01 E2= -0.5381745743D-01 ANorm= 0.1065116236D+01 E2 = -0.4427982612D+00 EUMP2 = -0.15451627275639D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.81D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=1.09D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.10D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.89D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=3.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.79D-07 Max=5.41D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-07 Max=1.73D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.08D-08 Max=5.84D-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=4.23D-10 Max=4.18D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.07D-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 -0.000002810 -0.000537861 -0.001134228 2 1 -0.000003878 0.000015258 -0.000011373 3 1 0.000007642 0.000005745 -0.000012710 4 1 0.000005183 0.000029980 -0.000009771 5 6 -0.000402784 0.000809547 0.001607126 6 1 -0.000004982 -0.000014635 0.000005539 7 1 0.000018059 0.000009253 -0.000000332 8 8 0.002275829 -0.000789459 -0.000333897 9 1 -0.001892260 0.000472172 -0.000110354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275829 RMS 0.000738077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001733401 RMS 0.000423293 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= -5.50D-06 DEPred=-5.31D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.6955D-01 5.2162D-02 Trust test= 1.04D+00 RLast= 1.74D-02 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00446 0.04313 0.05322 0.05517 0.05842 Eigenvalues --- 0.11131 0.12589 0.13689 0.14332 0.17235 Eigenvalues --- 0.18546 0.25477 0.32845 0.33983 0.34233 Eigenvalues --- 0.34476 0.35495 0.36610 0.40050 0.52675 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=-2.05100218D-07. DIIS coeffs: 1.03466 -0.03466 Iteration 1 RMS(Cart)= 0.00051928 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06350 0.00001 -0.00001 0.00002 0.00001 2.06351 R2 2.06882 -0.00001 -0.00001 -0.00004 -0.00004 2.06877 R3 2.06751 0.00001 0.00001 0.00002 0.00003 2.06754 R4 2.87157 0.00002 0.00001 0.00008 0.00009 2.87166 R5 2.06607 0.00000 -0.00001 0.00001 0.00000 2.06607 R6 2.07497 0.00000 -0.00001 0.00001 0.00000 2.07497 R7 2.70436 -0.00002 0.00000 -0.00003 -0.00003 2.70433 R8 1.83361 -0.00002 -0.00002 -0.00002 -0.00004 1.83357 A1 1.89864 0.00001 0.00005 0.00014 0.00019 1.89884 A2 1.88931 -0.00001 -0.00002 -0.00018 -0.00020 1.88911 A3 1.91433 0.00000 -0.00003 0.00002 -0.00001 1.91431 A4 1.88877 0.00001 0.00004 0.00011 0.00015 1.88892 A5 1.93768 0.00000 0.00002 0.00009 0.00011 1.93779 A6 1.93403 -0.00002 -0.00005 -0.00019 -0.00025 1.93378 A7 1.92149 0.00074 0.00012 -0.00012 0.00000 1.92149 A8 1.93608 -0.00068 -0.00016 0.00024 0.00008 1.93617 A9 1.94859 -0.00004 -0.00004 -0.00004 -0.00008 1.94851 A10 1.87201 -0.00001 0.00004 -0.00009 -0.00005 1.87196 A11 1.84360 0.00002 0.00008 0.00012 0.00020 1.84380 A12 1.93831 0.00003 -0.00004 -0.00011 -0.00015 1.93816 A13 1.87560 -0.00003 -0.00002 -0.00015 -0.00017 1.87543 D1 1.06677 0.00015 -0.00003 -0.00060 -0.00064 1.06613 D2 3.13609 0.00018 0.00000 -0.00065 -0.00065 3.13545 D3 -0.97509 -0.00031 -0.00019 -0.00065 -0.00084 -0.97593 D4 -1.03205 0.00014 -0.00009 -0.00086 -0.00094 -1.03300 D5 1.03727 0.00017 -0.00005 -0.00090 -0.00095 1.03632 D6 -3.07391 -0.00033 -0.00024 -0.00090 -0.00114 -3.07506 D7 -3.13151 0.00013 -0.00011 -0.00093 -0.00105 -3.13255 D8 -1.06218 0.00016 -0.00008 -0.00097 -0.00105 -1.06324 D9 1.10982 -0.00033 -0.00027 -0.00098 -0.00125 1.10857 D10 -1.52047 0.00173 0.00000 0.00000 0.00000 -1.52047 D11 2.67427 0.00085 -0.00018 0.00010 -0.00008 2.67418 D12 0.65028 0.00084 -0.00026 0.00020 -0.00006 0.65022 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.890334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5196 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4311 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7842 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2492 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6828 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2184 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0209 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8115 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0934 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.9295 -DE/DX = -0.0007 ! ! A9 A(1,5,8) 111.6458 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2584 -DE/DX = 0.0 ! ! A11 A(6,5,8) 105.6303 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0569 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.464 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.1214 -DE/DX = 0.0002 ! ! D2 D(2,1,5,7) 179.685 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) -55.8684 -DE/DX = -0.0003 ! ! D4 D(3,1,5,6) -59.1324 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 59.4311 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) -176.1222 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -179.422 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -60.8585 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 63.5881 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) -87.1167 -DE/DX = 0.0017 ! ! D11 D(6,5,8,9) 153.2242 -DE/DX = 0.0008 ! ! D12 D(7,5,8,9) 37.2586 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02474313 RMS(Int)= 0.02131708 Iteration 2 RMS(Cart)= 0.00069624 RMS(Int)= 0.02130397 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.02130396 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.02130396 Iteration 1 RMS(Cart)= 0.01207381 RMS(Int)= 0.01048710 Iteration 2 RMS(Cart)= 0.00592163 RMS(Int)= 0.01172603 Iteration 3 RMS(Cart)= 0.00291174 RMS(Int)= 0.01308649 Iteration 4 RMS(Cart)= 0.00143383 RMS(Int)= 0.01388520 Iteration 5 RMS(Cart)= 0.00070661 RMS(Int)= 0.01430426 Iteration 6 RMS(Cart)= 0.00034836 RMS(Int)= 0.01451644 Iteration 7 RMS(Cart)= 0.00017178 RMS(Int)= 0.01462235 Iteration 8 RMS(Cart)= 0.00008471 RMS(Int)= 0.01467488 Iteration 9 RMS(Cart)= 0.00004178 RMS(Int)= 0.01470086 Iteration 10 RMS(Cart)= 0.00002060 RMS(Int)= 0.01471370 Iteration 11 RMS(Cart)= 0.00001016 RMS(Int)= 0.01472003 Iteration 12 RMS(Cart)= 0.00000501 RMS(Int)= 0.01472315 Iteration 13 RMS(Cart)= 0.00000247 RMS(Int)= 0.01472469 Iteration 14 RMS(Cart)= 0.00000122 RMS(Int)= 0.01472545 Iteration 15 RMS(Cart)= 0.00000060 RMS(Int)= 0.01472583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068591 0.030819 0.098498 2 1 0 -0.500457 0.842007 0.688317 3 1 0 -0.323708 -0.923251 0.570902 4 1 0 -0.522370 0.052008 -0.896879 5 6 0 1.437902 0.209189 0.008625 6 1 0 1.802443 0.179671 1.039059 7 1 0 1.965272 -0.576722 -0.548316 8 8 0 1.788809 1.504780 -0.487709 9 1 0 1.958699 1.415499 -1.439495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091981 0.000000 3 H 1.094760 1.777965 0.000000 4 H 1.094138 1.771278 1.773408 0.000000 5 C 1.519675 2.149343 2.168374 2.165019 0.000000 6 H 2.099424 2.421788 2.440517 3.028020 1.093414 7 H 2.219025 3.101915 2.571412 2.589432 1.098162 8 O 2.442567 2.657639 3.388026 2.760347 1.431098 9 H 2.897009 3.302109 3.836773 2.882575 1.955368 6 7 8 9 6 H 0.000000 7 H 1.765900 0.000000 8 O 2.021663 2.089848 0.000000 9 H 2.773971 2.182473 0.970943 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 -1.223013 -0.242222 0.012263 2 1 0 -1.268209 -0.866397 -0.882602 3 1 0 -2.090552 0.425464 0.020730 4 1 0 -1.284773 -0.894722 0.888372 5 6 0 0.074287 0.549219 0.019292 6 1 0 0.052116 1.163823 -0.884768 7 1 0 0.198758 1.227561 0.873878 8 8 0 1.215115 -0.303234 -0.121686 9 1 0 1.564095 -0.471835 0.768548 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7192897 9.0848370 8.1062450 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 81.4158659875 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) = -154.071776866 A.U. after 11 cycles Convg = 0.5128D-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 = 0.1625109847D-01 E2= -0.5382286264D-01 alpha-beta T2 = 0.1020325455D+00 E2= -0.3352566654D+00 beta-beta T2 = 0.1625109847D-01 E2= -0.5382286264D-01 ANorm= 0.1065145409D+01 E2 = -0.4429023907D+00 EUMP2 = -0.15451467925663D+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=2.63D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.06D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=2.81D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=1.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.95D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.76D-07 Max=5.76D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=1.88D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.08D-08 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-08 Max=8.80D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.77D-09 Max=1.42D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.35D-10 Max=3.74D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.31D-11 Max=2.87D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695810 -0.003776688 -0.010663533 2 1 0.001411939 0.000101815 -0.000081177 3 1 0.000338095 0.000074433 0.000135174 4 1 -0.001426411 0.000021227 0.000198875 5 6 0.000168052 0.005310867 0.014137687 6 1 0.006249921 -0.000727780 -0.000589258 7 1 -0.005578622 -0.001212504 -0.000520121 8 8 0.001773464 -0.000766236 -0.003230838 9 1 -0.002240629 0.000974866 0.000613190 ------------------------------------------------------------------- Cartesian Forces: Max 0.014137687 RMS 0.004101070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009258985 RMS 0.002882627 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 --- 0.00446 0.04293 0.05324 0.05550 0.05820 Eigenvalues --- 0.11133 0.12608 0.13672 0.14329 0.17270 Eigenvalues --- 0.18577 0.25445 0.32860 0.33987 0.34233 Eigenvalues --- 0.34476 0.35503 0.36610 0.40046 0.52677 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82301834D-03 EMin= 4.46071312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02888114 RMS(Int)= 0.00096070 Iteration 2 RMS(Cart)= 0.00080923 RMS(Int)= 0.00053951 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00053951 Iteration 1 RMS(Cart)= 0.00002747 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00001348 RMS(Int)= 0.00002639 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00002944 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.00003123 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003216 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 -0.00053 0.00000 0.00046 0.00046 2.06401 R2 2.06880 -0.00009 0.00000 -0.00041 -0.00041 2.06838 R3 2.06762 0.00041 0.00000 -0.00087 -0.00087 2.06676 R4 2.87177 0.00017 0.00000 -0.00002 -0.00002 2.87175 R5 2.06625 0.00155 0.00000 0.00132 0.00132 2.06758 R6 2.07522 -0.00155 0.00000 -0.00108 -0.00108 2.07415 R7 2.70438 0.00098 0.00000 0.00188 0.00188 2.70626 R8 1.83482 -0.00108 0.00000 -0.00311 -0.00311 1.83171 A1 1.89880 0.00087 0.00000 0.00039 0.00039 1.89919 A2 1.88912 -0.00007 0.00000 -0.00180 -0.00180 1.88732 A3 1.91432 -0.00230 0.00000 -0.00116 -0.00117 1.91316 A4 1.88893 -0.00051 0.00000 0.00414 0.00414 1.89307 A5 1.93780 -0.00050 0.00000 0.00049 0.00049 1.93829 A6 1.93378 0.00252 0.00000 -0.00203 -0.00203 1.93175 A7 1.84585 0.00926 0.00000 0.06984 0.07010 1.91595 A8 2.00651 -0.00820 0.00000 -0.06490 -0.06489 1.94162 A9 1.94964 -0.00144 0.00000 -0.00776 -0.00895 1.94068 A10 1.87394 -0.00106 0.00000 -0.00491 -0.00366 1.87028 A11 1.84371 -0.00148 0.00000 0.01056 0.00981 1.85351 A12 1.93291 0.00373 0.00000 0.00704 0.00539 1.93830 A13 1.87511 0.00086 0.00000 0.00352 0.00352 1.87863 D1 1.05291 0.00055 0.00000 0.01562 0.01616 1.06907 D2 3.11701 0.00086 0.00000 0.01999 0.01916 3.13617 D3 -0.94448 -0.00223 0.00000 -0.03256 -0.03227 -0.97675 D4 -1.04618 0.00129 0.00000 0.01558 0.01612 -1.03007 D5 1.01791 0.00159 0.00000 0.01995 0.01912 1.03703 D6 -3.04358 -0.00149 0.00000 -0.03260 -0.03231 -3.07589 D7 3.13743 0.00058 0.00000 0.01138 0.01192 -3.13383 D8 -1.08166 0.00089 0.00000 0.01576 0.01493 -1.06673 D9 1.14004 -0.00219 0.00000 -0.03679 -0.03650 1.10354 D10 -1.69501 0.00749 0.00000 0.00000 0.00000 -1.69501 D11 2.58946 -0.00191 0.00000 -0.08474 -0.08476 2.50470 D12 0.56583 -0.00168 0.00000 -0.08833 -0.08869 0.47714 Item Value Threshold Converged? Maximum Force 0.006018 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.105213 0.001800 NO RMS Displacement 0.028906 0.001200 NO Predicted change in Energy=-9.381765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068440 0.029873 0.096234 2 1 0 -0.516341 0.835016 0.682821 3 1 0 -0.324005 -0.928458 0.559170 4 1 0 -0.503389 0.056925 -0.906873 5 6 0 1.437793 0.221458 0.033451 6 1 0 1.858119 0.184000 1.042911 7 1 0 1.916596 -0.577949 -0.546553 8 8 0 1.774266 1.510550 -0.491823 9 1 0 1.963401 1.402584 -1.436339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092225 0.000000 3 H 1.094542 1.778236 0.000000 4 H 1.093680 1.769950 1.775512 0.000000 5 C 1.519666 2.148668 2.168552 2.163208 0.000000 6 H 2.152112 2.488282 2.496645 3.065050 1.094115 7 H 2.173244 3.070344 2.523048 2.527691 1.097592 8 O 2.435936 2.661393 3.384685 2.733680 1.432092 9 H 2.891625 3.310905 3.827276 2.859403 1.957449 6 7 8 9 6 H 0.000000 7 H 1.763627 0.000000 8 O 2.030314 2.094059 0.000000 9 H 2.764546 2.171732 0.969299 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 -1.219957 -0.244065 0.006401 2 1 0 -1.274021 -0.844852 -0.904141 3 1 0 -2.090552 0.418227 0.044560 4 1 0 -1.262085 -0.921331 0.864115 5 6 0 0.073582 0.553469 0.015336 6 1 0 0.096706 1.230956 -0.843479 7 1 0 0.153015 1.172417 0.918277 8 8 0 1.211836 -0.304668 -0.122010 9 1 0 1.560496 -0.474497 0.766323 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4399354 9.1311038 8.1278511 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 81.4373994067 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) = -154.072950229 A.U. after 10 cycles Convg = 0.7194D-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 = 0.1623869094D-01 E2= -0.5379506690D-01 alpha-beta T2 = 0.1019438970D+00 E2= -0.3351145175D+00 beta-beta T2 = 0.1623869094D-01 E2= -0.5379506690D-01 ANorm= 0.1065092146D+01 E2 = -0.4427046513D+00 EUMP2 = -0.15451565488017D+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=2.63D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.72D-07 Max=4.74D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-07 Max=1.94D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.90D-08 Max=5.49D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-09 Max=1.35D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.12D-10 Max=4.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.34D-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 0.000308084 -0.000229642 -0.001976768 2 1 0.000169873 -0.000177015 0.000033072 3 1 -0.000027639 -0.000073327 0.000084037 4 1 -0.000084790 -0.000172701 -0.000009462 5 6 -0.000483458 0.000873310 0.002720247 6 1 0.000291517 -0.000096014 -0.000049978 7 1 -0.000526245 -0.000037681 -0.000090962 8 8 0.002211875 -0.000549299 -0.000104967 9 1 -0.001859219 0.000462368 -0.000605221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720247 RMS 0.000906524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002169495 RMS 0.000562866 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= -9.76D-04 DEPred=-9.38D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.6955D-01 5.1513D-01 Trust test= 1.04D+00 RLast= 1.72D-01 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.04257 0.05343 0.05511 0.05809 Eigenvalues --- 0.11103 0.12491 0.13674 0.14329 0.16995 Eigenvalues --- 0.18566 0.25456 0.32857 0.33975 0.34253 Eigenvalues --- 0.34462 0.35478 0.36609 0.40038 0.52700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.93291685D-06 EMin= 4.45783109D-03 Quartic linear search produced a step of 0.07677. Iteration 1 RMS(Cart)= 0.00272317 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004504 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 -0.00018 0.00004 -0.00044 -0.00040 2.06361 R2 2.06838 0.00011 -0.00003 0.00041 0.00038 2.06876 R3 2.06676 0.00004 -0.00007 0.00000 -0.00007 2.06669 R4 2.87175 -0.00036 0.00000 -0.00125 -0.00125 2.87050 R5 2.06758 0.00007 0.00010 -0.00009 0.00001 2.06759 R6 2.07415 -0.00015 -0.00008 -0.00013 -0.00021 2.07394 R7 2.70626 0.00027 0.00014 0.00038 0.00053 2.70679 R8 1.83171 0.00018 -0.00024 0.00047 0.00023 1.83194 A1 1.89919 0.00000 0.00003 -0.00116 -0.00113 1.89807 A2 1.88732 0.00008 -0.00014 0.00152 0.00138 1.88869 A3 1.91316 -0.00014 -0.00009 0.00046 0.00037 1.91353 A4 1.89307 -0.00009 0.00032 -0.00101 -0.00069 1.89238 A5 1.93829 -0.00004 0.00004 -0.00059 -0.00055 1.93774 A6 1.93175 0.00020 -0.00016 0.00079 0.00063 1.93238 A7 1.91595 0.00125 0.00538 -0.00067 0.00473 1.92068 A8 1.94162 -0.00133 -0.00498 -0.00079 -0.00577 1.93585 A9 1.94068 -0.00016 -0.00069 0.00005 -0.00074 1.93995 A10 1.87028 0.00004 -0.00028 0.00093 0.00075 1.87103 A11 1.85351 -0.00002 0.00075 0.00054 0.00123 1.85474 A12 1.93830 0.00032 0.00041 0.00002 0.00029 1.93859 A13 1.87863 0.00028 0.00027 0.00109 0.00136 1.87999 D1 1.06907 0.00014 0.00124 0.00215 0.00343 1.07250 D2 3.13617 0.00016 0.00147 0.00238 0.00379 3.13995 D3 -0.97675 -0.00052 -0.00248 0.00187 -0.00059 -0.97734 D4 -1.03007 0.00026 0.00124 0.00366 0.00494 -1.02512 D5 1.03703 0.00028 0.00147 0.00390 0.00530 1.04233 D6 -3.07589 -0.00040 -0.00248 0.00338 0.00093 -3.07496 D7 -3.13383 0.00027 0.00092 0.00480 0.00576 -3.12807 D8 -1.06673 0.00029 0.00115 0.00504 0.00611 -1.06061 D9 1.10354 -0.00039 -0.00280 0.00452 0.00174 1.10528 D10 -1.69501 0.00217 0.00000 0.00000 0.00000 -1.69501 D11 2.50470 0.00076 -0.00651 0.00045 -0.00606 2.49864 D12 0.47714 0.00056 -0.00681 -0.00097 -0.00781 0.46933 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.009815 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-6.440535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067996 0.030273 0.095800 2 1 0 -0.517283 0.835323 0.681058 3 1 0 -0.323477 -0.927470 0.560471 4 1 0 -0.501765 0.054147 -0.907858 5 6 0 1.437621 0.222156 0.035194 6 1 0 1.861613 0.182691 1.043051 7 1 0 1.911401 -0.577912 -0.547805 8 8 0 1.773576 1.511207 -0.491276 9 1 0 1.964310 1.403584 -1.435635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092013 0.000000 3 H 1.094742 1.777510 0.000000 4 H 1.093644 1.770631 1.775204 0.000000 5 C 1.519004 2.148200 2.167723 2.163051 0.000000 6 H 2.154972 2.493213 2.497991 3.067267 1.094122 7 H 2.168439 3.066895 2.518957 2.520418 1.097481 8 O 2.434997 2.660680 3.383925 2.733814 1.432371 9 H 2.891633 3.310833 3.827822 2.860254 1.958701 6 7 8 9 6 H 0.000000 7 H 1.764034 0.000000 8 O 2.031469 2.094423 0.000000 9 H 2.764962 2.171950 0.969421 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 -1.219168 -0.244571 0.005902 2 1 0 -1.273162 -0.844887 -0.904701 3 1 0 -2.090159 0.417590 0.043039 4 1 0 -1.262270 -0.920894 0.864264 5 6 0 0.073104 0.553753 0.015156 6 1 0 0.098611 1.236012 -0.839815 7 1 0 0.148273 1.167053 0.922171 8 8 0 1.211725 -0.304373 -0.122140 9 1 0 1.561296 -0.474985 0.765817 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4286154 9.1358827 8.1314375 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 81.4439324823 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) = -154.072957659 A.U. after 9 cycles Convg = 0.3570D-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 = 0.1623848138D-01 E2= -0.5379598236D-01 alpha-beta T2 = 0.1019376363D+00 E2= -0.3351117836D+00 beta-beta T2 = 0.1623848138D-01 E2= -0.5379598236D-01 ANorm= 0.1065089010D+01 E2 = -0.4427037483D+00 EUMP2 = -0.15451566140726D+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=2.64D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.15D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=3.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.85D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.72D-07 Max=4.64D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-07 Max=1.93D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.88D-08 Max=5.44D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.64D-09 Max=1.34D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-10 Max=4.09D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.29D-11 Max=2.87D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018867 -0.000420683 -0.001194530 2 1 -0.000000942 -0.000013008 0.000005982 3 1 -0.000006848 -0.000019875 0.000016477 4 1 0.000004566 -0.000029654 -0.000002120 5 6 -0.000378893 0.000696076 0.001584235 6 1 -0.000013240 -0.000012535 -0.000023150 7 1 0.000002409 0.000016802 -0.000003941 8 8 0.002297096 -0.000539356 0.000049042 9 1 -0.001885281 0.000322233 -0.000431996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297096 RMS 0.000724181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001738593 RMS 0.000424339 Search for a local minimum. Step number 3 out of a maximum of 43 on scan point 17 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.53D-06 DEPred=-6.44D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.6955D-01 5.3510D-02 Trust test= 1.01D+00 RLast= 1.78D-02 DXMaxT set to 5.17D-01 Eigenvalues --- 0.00435 0.04288 0.05309 0.05516 0.05761 Eigenvalues --- 0.11102 0.12570 0.13679 0.14330 0.17175 Eigenvalues --- 0.18564 0.25454 0.33040 0.33923 0.34254 Eigenvalues --- 0.34541 0.35532 0.36537 0.39935 0.52682 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=-2.03860210D-07. DIIS coeffs: 1.01302 -0.01302 Iteration 1 RMS(Cart)= 0.00054739 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000022 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 2.06361 -0.00001 -0.00001 -0.00001 -0.00001 2.06359 R2 2.06876 0.00003 0.00000 0.00007 0.00007 2.06884 R3 2.06669 0.00000 0.00000 0.00000 -0.00001 2.06668 R4 2.87050 0.00004 -0.00002 0.00009 0.00008 2.87058 R5 2.06759 -0.00003 0.00000 -0.00006 -0.00006 2.06753 R6 2.07394 -0.00001 0.00000 -0.00002 -0.00002 2.07391 R7 2.70679 0.00004 0.00001 0.00009 0.00010 2.70689 R8 1.83194 0.00001 0.00000 0.00004 0.00004 1.83198 A1 1.89807 -0.00001 -0.00001 -0.00010 -0.00012 1.89795 A2 1.88869 0.00001 0.00002 0.00020 0.00021 1.88891 A3 1.91353 0.00001 0.00000 0.00006 0.00006 1.91359 A4 1.89238 -0.00001 -0.00001 -0.00012 -0.00013 1.89225 A5 1.93774 -0.00001 -0.00001 -0.00012 -0.00013 1.93761 A6 1.93238 0.00000 0.00001 0.00009 0.00010 1.93248 A7 1.92068 0.00075 0.00006 -0.00008 -0.00002 1.92066 A8 1.93585 -0.00071 -0.00008 0.00009 0.00002 1.93587 A9 1.93995 -0.00001 -0.00001 0.00008 0.00007 1.94002 A10 1.87103 0.00000 0.00001 -0.00004 -0.00003 1.87100 A11 1.85474 0.00000 0.00002 0.00002 0.00004 1.85478 A12 1.93859 0.00003 0.00000 -0.00008 -0.00008 1.93851 A13 1.87999 0.00000 0.00002 0.00001 0.00003 1.88002 D1 1.07250 0.00014 0.00004 0.00095 0.00099 1.07350 D2 3.13995 0.00017 0.00005 0.00091 0.00096 3.14091 D3 -0.97734 -0.00031 -0.00001 0.00093 0.00092 -0.97642 D4 -1.02512 0.00015 0.00006 0.00112 0.00118 -1.02394 D5 1.04233 0.00017 0.00007 0.00107 0.00114 1.04348 D6 -3.07496 -0.00031 0.00001 0.00109 0.00111 -3.07385 D7 -3.12807 0.00016 0.00008 0.00128 0.00136 -3.12671 D8 -1.06061 0.00018 0.00008 0.00124 0.00132 -1.05929 D9 1.10528 -0.00030 0.00002 0.00126 0.00128 1.10657 D10 -1.69501 0.00174 0.00000 0.00000 0.00000 -1.69501 D11 2.49864 0.00085 -0.00008 0.00004 -0.00004 2.49860 D12 0.46933 0.00084 -0.00010 0.00012 0.00002 0.46935 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-3.947678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4324 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7511 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2141 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6371 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4254 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0243 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7174 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0471 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.916 -DE/DX = -0.0007 ! ! A9 A(1,5,8) 111.1509 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2023 -DE/DX = 0.0 ! ! A11 A(6,5,8) 106.2688 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0732 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.7153 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.4498 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 179.9061 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) -55.9972 -DE/DX = -0.0003 ! ! D4 D(3,1,5,6) -58.7351 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 59.7212 -DE/DX = 0.0002 ! ! D6 D(3,1,5,8) -176.1821 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -179.225 -DE/DX = 0.0002 ! ! D8 D(4,1,5,7) -60.7687 -DE/DX = 0.0002 ! ! D9 D(4,1,5,8) 63.3279 -DE/DX = -0.0003 ! ! D10 D(1,5,8,9) -97.1167 -DE/DX = 0.0017 ! ! D11 D(6,5,8,9) 143.1614 -DE/DX = 0.0008 ! ! D12 D(7,5,8,9) 26.8907 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02477521 RMS(Int)= 0.02130468 Iteration 2 RMS(Cart)= 0.00072648 RMS(Int)= 0.02129143 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.02129143 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.02129143 Iteration 1 RMS(Cart)= 0.01206095 RMS(Int)= 0.01046813 Iteration 2 RMS(Cart)= 0.00590515 RMS(Int)= 0.01170470 Iteration 3 RMS(Cart)= 0.00289931 RMS(Int)= 0.01306071 Iteration 4 RMS(Cart)= 0.00142573 RMS(Int)= 0.01385565 Iteration 5 RMS(Cart)= 0.00070167 RMS(Int)= 0.01427216 Iteration 6 RMS(Cart)= 0.00034547 RMS(Int)= 0.01448275 Iteration 7 RMS(Cart)= 0.00017013 RMS(Int)= 0.01458773 Iteration 8 RMS(Cart)= 0.00008379 RMS(Int)= 0.01463973 Iteration 9 RMS(Cart)= 0.00004127 RMS(Int)= 0.01466542 Iteration 10 RMS(Cart)= 0.00002033 RMS(Int)= 0.01467809 Iteration 11 RMS(Cart)= 0.00001001 RMS(Int)= 0.01468433 Iteration 12 RMS(Cart)= 0.00000493 RMS(Int)= 0.01468741 Iteration 13 RMS(Cart)= 0.00000243 RMS(Int)= 0.01468892 Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.01468967 Iteration 15 RMS(Cart)= 0.00000059 RMS(Int)= 0.01469004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077695 0.024632 0.106473 2 1 0 -0.508672 0.833706 0.699913 3 1 0 -0.318352 -0.929844 0.585683 4 1 0 -0.542616 0.041255 -0.883336 5 6 0 1.425381 0.215951 -0.002369 6 1 0 1.803107 0.184117 1.024058 7 1 0 1.952111 -0.562975 -0.568547 8 8 0 1.746557 1.517051 -0.508214 9 1 0 2.058180 1.410108 -1.420661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092022 0.000000 3 H 1.094798 1.777464 0.000000 4 H 1.093686 1.770821 1.775203 0.000000 5 C 1.519107 2.148344 2.167776 2.163246 0.000000 6 H 2.098765 2.423088 2.435912 3.026710 1.094186 7 H 2.218343 3.100832 2.573293 2.586087 1.097601 8 O 2.435786 2.648130 3.383453 2.749365 1.432444 9 H 2.968779 3.379024 3.892132 2.987745 1.959081 6 7 8 9 6 H 0.000000 7 H 1.765429 0.000000 8 O 2.031690 2.091029 0.000000 9 H 2.746773 2.151838 0.970106 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 -1.224569 -0.240254 0.021535 2 1 0 -1.271692 -0.887621 -0.856650 3 1 0 -2.090776 0.429204 0.011941 4 1 0 -1.284095 -0.869578 0.914035 5 6 0 0.073714 0.548347 0.005477 6 1 0 0.046739 1.144639 -0.911556 7 1 0 0.203725 1.244504 0.844041 8 8 0 1.206117 -0.320739 -0.113887 9 1 0 1.652288 -0.343795 0.747220 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8001207 9.0928555 8.1020397 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 81.4064482852 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) = -154.071273485 A.U. after 11 cycles Convg = 0.5435D-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 = 0.1624178148D-01 E2= -0.5380403101D-01 alpha-beta T2 = 0.1020017508D+00 E2= -0.3352093623D+00 beta-beta T2 = 0.1624178148D-01 E2= -0.5380403101D-01 ANorm= 0.1065122206D+01 E2 = -0.4428174244D+00 EUMP2 = -0.15451409090920D+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=2.55D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.17D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=2.70D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-05 Max=1.87D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=2.30D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.56D-07 Max=4.45D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.93D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.66D-08 Max=5.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-08 Max=6.95D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=1.30D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-10 Max=3.71D-09 LinEq1: Iter= 12 NonCon= 0 RMS=6.63D-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 -0.000693661 -0.003625942 -0.010646899 2 1 0.001392836 0.000124498 -0.000078866 3 1 0.000387455 0.000121586 0.000104350 4 1 -0.001432335 -0.000016409 0.000186379 5 6 0.000443514 0.005378738 0.014116378 6 1 0.006329945 -0.000795109 -0.000584165 7 1 -0.005694046 -0.001336486 -0.000571657 8 8 0.001337297 -0.000578847 -0.002847262 9 1 -0.002071005 0.000727971 0.000321744 ------------------------------------------------------------------- Cartesian Forces: Max 0.014116378 RMS 0.004084018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009300572 RMS 0.002894872 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 --- 0.00435 0.04273 0.05307 0.05545 0.05746 Eigenvalues --- 0.11108 0.12589 0.13663 0.14326 0.17209 Eigenvalues --- 0.18598 0.25426 0.33053 0.33928 0.34254 Eigenvalues --- 0.34544 0.35541 0.36536 0.39929 0.52684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95736825D-03 EMin= 4.34672077D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03001470 RMS(Int)= 0.00109723 Iteration 2 RMS(Cart)= 0.00092778 RMS(Int)= 0.00060590 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00060590 Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00002854 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00003183 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00003376 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00003476 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00003526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 -0.00050 0.00000 0.00024 0.00024 2.06386 R2 2.06887 -0.00015 0.00000 0.00041 0.00041 2.06928 R3 2.06677 0.00044 0.00000 -0.00110 -0.00110 2.06567 R4 2.87070 0.00002 0.00000 -0.00011 -0.00011 2.87058 R5 2.06771 0.00166 0.00000 0.00069 0.00069 2.06840 R6 2.07417 -0.00149 0.00000 -0.00120 -0.00120 2.07296 R7 2.70693 0.00086 0.00000 0.00288 0.00288 2.70981 R8 1.83324 -0.00105 0.00000 -0.00252 -0.00252 1.83072 A1 1.89791 0.00088 0.00000 -0.00162 -0.00162 1.89629 A2 1.88892 -0.00006 0.00000 0.00159 0.00159 1.89051 A3 1.91359 -0.00227 0.00000 0.00010 0.00010 1.91369 A4 1.89225 -0.00050 0.00000 0.00219 0.00219 1.89444 A5 1.93763 -0.00056 0.00000 -0.00140 -0.00141 1.93622 A6 1.93248 0.00253 0.00000 -0.00078 -0.00078 1.93170 A7 1.84491 0.00930 0.00000 0.07177 0.07205 1.91696 A8 2.00690 -0.00823 0.00000 -0.06898 -0.06901 1.93789 A9 1.94072 -0.00176 0.00000 -0.00887 -0.01021 1.93052 A10 1.87295 -0.00106 0.00000 -0.00335 -0.00197 1.87098 A11 1.85489 -0.00129 0.00000 0.01272 0.01192 1.86681 A12 1.93353 0.00382 0.00000 0.00670 0.00479 1.93832 A13 1.87973 0.00077 0.00000 0.00454 0.00454 1.88427 D1 1.06034 0.00055 0.00000 0.02583 0.02641 1.08675 D2 3.12279 0.00087 0.00000 0.03120 0.03026 -3.13013 D3 -0.94536 -0.00226 0.00000 -0.02489 -0.02454 -0.96990 D4 -1.03706 0.00129 0.00000 0.02868 0.02926 -1.00780 D5 1.02539 0.00161 0.00000 0.03405 0.03311 1.05850 D6 -3.04276 -0.00151 0.00000 -0.02204 -0.02169 -3.06445 D7 -3.13984 0.00060 0.00000 0.02737 0.02796 -3.11188 D8 -1.07739 0.00092 0.00000 0.03275 0.03181 -1.04558 D9 1.13765 -0.00220 0.00000 -0.02334 -0.02299 1.11465 D10 -1.86954 0.00737 0.00000 0.00000 0.00000 -1.86954 D11 2.41415 -0.00203 0.00000 -0.08758 -0.08761 2.32654 D12 0.38508 -0.00200 0.00000 -0.09426 -0.09463 0.29045 Item Value Threshold Converged? Maximum Force 0.006110 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.109629 0.001800 NO RMS Displacement 0.030057 0.001200 NO Predicted change in Energy=-1.011799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077309 0.024754 0.103451 2 1 0 -0.525549 0.830853 0.688322 3 1 0 -0.318251 -0.930484 0.581495 4 1 0 -0.522546 0.035990 -0.894804 5 6 0 1.425993 0.227376 0.022612 6 1 0 1.861120 0.183537 1.026000 7 1 0 1.898699 -0.564898 -0.570835 8 8 0 1.732792 1.522872 -0.510145 9 1 0 2.063051 1.403999 -1.413097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092149 0.000000 3 H 1.095016 1.776708 0.000000 4 H 1.093104 1.771470 1.776307 0.000000 5 C 1.519048 2.148458 2.166882 2.162195 0.000000 6 H 2.152630 2.495843 2.487626 3.064820 1.094552 7 H 2.169553 3.067666 2.525151 2.515642 1.096963 8 O 2.428440 2.648644 3.378966 2.728614 1.433968 9 H 2.963675 3.383091 3.885718 2.970755 1.962535 6 7 8 9 6 H 0.000000 7 H 1.763930 0.000000 8 O 2.042065 2.095231 0.000000 9 H 2.734867 2.147782 0.968774 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 -1.220798 -0.243125 0.015297 2 1 0 -1.273541 -0.873338 -0.875118 3 1 0 -2.090054 0.422727 0.025002 4 1 0 -1.267440 -0.888553 0.896276 5 6 0 0.072775 0.553108 0.001555 6 1 0 0.091535 1.216103 -0.869151 7 1 0 0.154688 1.186537 0.893400 8 8 0 1.202891 -0.321896 -0.114516 9 1 0 1.649819 -0.348199 0.744604 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4880768 9.1410105 8.1246197 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 81.4208177804 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) = -154.072488808 A.U. after 10 cycles Convg = 0.8559D-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 = 0.1623130434D-01 E2= -0.5377789318D-01 alpha-beta T2 = 0.1019287373D+00 E2= -0.3350855283D+00 beta-beta T2 = 0.1623130434D-01 E2= -0.5377789318D-01 ANorm= 0.1065078094D+01 E2 = -0.4426413146D+00 EUMP2 = -0.15451513012277D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.25D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.95D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.17D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.56D-07 Max=4.30D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.95D-07 Max=1.98D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=4.15D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.05D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-09 Max=1.62D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.53D-10 Max=3.06D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.35D-11 Max=3.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396090 -0.000794143 -0.001196270 2 1 0.000118221 0.000015658 -0.000118438 3 1 0.000062336 0.000109526 -0.000078516 4 1 -0.000084990 0.000168476 -0.000044380 5 6 -0.000597730 0.001155723 0.001657124 6 1 0.000396609 -0.000097112 0.000175106 7 1 -0.000352127 -0.000109967 -0.000084465 8 8 0.001420949 -0.000526675 0.000201432 9 1 -0.001359358 0.000078515 -0.000511593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657124 RMS 0.000653734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001648547 RMS 0.000442232 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= -1.04D-03 DEPred=-1.01D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.6955D-01 5.5211D-01 Trust test= 1.03D+00 RLast= 1.84D-01 DXMaxT set to 5.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.04215 0.05301 0.05523 0.05776 Eigenvalues --- 0.11070 0.12501 0.13682 0.14318 0.17052 Eigenvalues --- 0.18549 0.25434 0.33046 0.33934 0.34250 Eigenvalues --- 0.34518 0.35499 0.36534 0.39963 0.52689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.54501564D-06 EMin= 4.36897070D-03 Quartic linear search produced a step of 0.06617. Iteration 1 RMS(Cart)= 0.00333960 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004344 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00010 0.00002 -0.00020 -0.00019 2.06368 R2 2.06928 -0.00014 0.00003 -0.00043 -0.00040 2.06888 R3 2.06567 0.00008 -0.00007 0.00019 0.00011 2.06578 R4 2.87058 -0.00050 -0.00001 -0.00136 -0.00137 2.86922 R5 2.06840 0.00032 0.00005 0.00064 0.00069 2.06909 R6 2.07296 -0.00003 -0.00008 0.00023 0.00015 2.07311 R7 2.70981 -0.00028 0.00019 -0.00083 -0.00064 2.70917 R8 1.83072 0.00000 -0.00017 0.00005 -0.00012 1.83060 A1 1.89629 0.00010 -0.00011 0.00077 0.00066 1.89695 A2 1.89051 -0.00004 0.00011 -0.00140 -0.00130 1.88922 A3 1.91369 -0.00017 0.00001 -0.00011 -0.00011 1.91358 A4 1.89444 0.00004 0.00014 0.00085 0.00100 1.89544 A5 1.93622 0.00001 -0.00009 0.00099 0.00090 1.93712 A6 1.93170 0.00007 -0.00005 -0.00112 -0.00117 1.93054 A7 1.91696 0.00104 0.00477 -0.00014 0.00465 1.92161 A8 1.93789 -0.00098 -0.00457 -0.00028 -0.00485 1.93304 A9 1.93052 -0.00026 -0.00068 -0.00060 -0.00137 1.92914 A10 1.87098 -0.00002 -0.00013 0.00025 0.00022 1.87120 A11 1.86681 0.00004 0.00079 0.00109 0.00183 1.86864 A12 1.93832 0.00025 0.00032 -0.00024 -0.00006 1.93826 A13 1.88427 -0.00006 0.00030 -0.00069 -0.00039 1.88388 D1 1.08675 0.00019 0.00175 -0.00327 -0.00148 1.08527 D2 -3.13013 0.00022 0.00200 -0.00322 -0.00129 -3.13142 D3 -0.96990 -0.00034 -0.00162 -0.00416 -0.00576 -0.97566 D4 -1.00780 0.00018 0.00194 -0.00478 -0.00280 -1.01060 D5 1.05850 0.00020 0.00219 -0.00473 -0.00261 1.05589 D6 -3.06445 -0.00036 -0.00144 -0.00567 -0.00708 -3.07153 D7 -3.11188 0.00008 0.00185 -0.00577 -0.00388 -3.11576 D8 -1.04558 0.00010 0.00210 -0.00573 -0.00369 -1.04927 D9 1.11465 -0.00046 -0.00152 -0.00667 -0.00816 1.10649 D10 -1.86954 0.00165 0.00000 0.00000 0.00000 -1.86954 D11 2.32654 0.00051 -0.00580 -0.00016 -0.00595 2.32059 D12 0.29045 0.00038 -0.00626 -0.00096 -0.00725 0.28320 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.007873 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-5.829357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076529 0.024598 0.103602 2 1 0 -0.526007 0.829067 0.689584 3 1 0 -0.318117 -0.932071 0.577953 4 1 0 -0.519779 0.040156 -0.895544 5 6 0 1.425977 0.228575 0.025016 6 1 0 1.864519 0.185303 1.027339 7 1 0 1.895494 -0.565069 -0.569278 8 8 0 1.730328 1.522572 -0.511862 9 1 0 2.062112 1.400869 -1.413811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092051 0.000000 3 H 1.094802 1.776876 0.000000 4 H 1.093164 1.770607 1.776820 0.000000 5 C 1.518323 2.147670 2.166726 2.160763 0.000000 6 H 2.155640 2.498625 2.492865 3.066501 1.094917 7 H 2.165491 3.064640 2.520100 2.511233 1.097042 8 O 2.426407 2.648673 3.377735 2.721718 1.433630 9 H 2.961494 3.383724 3.882683 2.964169 1.961929 6 7 8 9 6 H 0.000000 7 H 1.764428 0.000000 8 O 2.043388 2.094951 0.000000 9 H 2.734201 2.146138 0.968713 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 -1.219779 -0.243178 0.014834 2 1 0 -1.274581 -0.868953 -0.878462 3 1 0 -2.089846 0.421119 0.031674 4 1 0 -1.261218 -0.894348 0.891913 5 6 0 0.072612 0.553594 0.001262 6 1 0 0.093669 1.221708 -0.865931 7 1 0 0.151393 1.181897 0.897103 8 8 0 1.201888 -0.321958 -0.114678 9 1 0 1.648483 -0.348252 0.744546 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4617663 9.1555498 8.1345603 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 81.4472447986 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) = -154.072505650 A.U. after 8 cycles Convg = 0.7075D-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 = 0.1622959389D-01 E2= -0.5377934739D-01 alpha-beta T2 = 0.1019102098D+00 E2= -0.3350716859D+00 beta-beta T2 = 0.1622959389D-01 E2= -0.5377934739D-01 ANorm= 0.1065067790D+01 E2 = -0.4426303806D+00 EUMP2 = -0.15451513603018D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.26D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.96D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.57D-07 Max=4.32D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.98D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=4.18D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.02D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=1.64D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.49D-10 Max=3.10D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.27D-11 Max=3.39D-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 0.000047352 -0.000407791 -0.000810113 2 1 -0.000015054 0.000014673 0.000008800 3 1 -0.000001742 0.000015011 -0.000019393 4 1 -0.000006517 0.000022139 -0.000006526 5 6 -0.000367061 0.000563934 0.000999720 6 1 0.000028303 -0.000013381 0.000014795 7 1 0.000029570 -0.000016614 0.000031504 8 8 0.001578790 -0.000296425 0.000317615 9 1 -0.001293641 0.000118453 -0.000536402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578790 RMS 0.000506939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001243738 RMS 0.000303626 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= -5.91D-06 DEPred=-5.83D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 9.2853D-01 5.5648D-02 Trust test= 1.01D+00 RLast= 1.85D-02 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00422 0.04324 0.05268 0.05490 0.05808 Eigenvalues --- 0.11119 0.12473 0.13681 0.14320 0.17061 Eigenvalues --- 0.18707 0.25453 0.32975 0.33884 0.34235 Eigenvalues --- 0.34532 0.35499 0.36479 0.39969 0.52667 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=-1.21713171D-07. DIIS coeffs: 1.01776 -0.01776 Iteration 1 RMS(Cart)= 0.00069049 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06368 0.00002 0.00000 0.00006 0.00005 2.06373 R2 2.06888 -0.00002 -0.00001 -0.00005 -0.00006 2.06882 R3 2.06578 0.00001 0.00000 0.00003 0.00004 2.06582 R4 2.86922 -0.00002 -0.00002 -0.00005 -0.00008 2.86914 R5 2.06909 0.00003 0.00001 0.00006 0.00007 2.06916 R6 2.07311 0.00001 0.00000 0.00002 0.00002 2.07313 R7 2.70917 -0.00002 -0.00001 -0.00007 -0.00008 2.70909 R8 1.83060 0.00004 0.00000 0.00006 0.00006 1.83066 A1 1.89695 0.00000 0.00001 0.00005 0.00006 1.89701 A2 1.88922 -0.00001 -0.00002 -0.00016 -0.00019 1.88903 A3 1.91358 0.00001 0.00000 0.00009 0.00009 1.91367 A4 1.89544 0.00000 0.00002 0.00003 0.00005 1.89549 A5 1.93712 0.00001 0.00002 0.00009 0.00011 1.93723 A6 1.93054 -0.00001 -0.00002 -0.00010 -0.00012 1.93041 A7 1.92161 0.00055 0.00008 0.00000 0.00008 1.92169 A8 1.93304 -0.00050 -0.00009 0.00018 0.00010 1.93314 A9 1.92914 0.00000 -0.00002 0.00013 0.00010 1.92924 A10 1.87120 -0.00003 0.00000 -0.00035 -0.00034 1.87085 A11 1.86864 -0.00001 0.00003 -0.00002 0.00002 1.86866 A12 1.93826 0.00002 0.00000 0.00003 0.00003 1.93829 A13 1.88388 0.00004 -0.00001 0.00017 0.00016 1.88404 D1 1.08527 0.00011 -0.00003 -0.00113 -0.00116 1.08411 D2 -3.13142 0.00011 -0.00002 -0.00144 -0.00147 -3.13289 D3 -0.97566 -0.00022 -0.00010 -0.00119 -0.00129 -0.97695 D4 -1.01060 0.00010 -0.00005 -0.00131 -0.00136 -1.01196 D5 1.05589 0.00010 -0.00005 -0.00162 -0.00167 1.05422 D6 -3.07153 -0.00022 -0.00013 -0.00137 -0.00150 -3.07303 D7 -3.11576 0.00010 -0.00007 -0.00134 -0.00141 -3.11717 D8 -1.04927 0.00010 -0.00007 -0.00165 -0.00172 -1.05099 D9 1.10649 -0.00023 -0.00014 -0.00140 -0.00155 1.10495 D10 -1.86954 0.00124 0.00000 0.00000 0.00000 -1.86954 D11 2.32059 0.00059 -0.00011 -0.00007 -0.00017 2.32042 D12 0.28320 0.00061 -0.00013 0.00035 0.00022 0.28342 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-6.787850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076533 0.024578 0.103675 2 1 0 -0.526112 0.828529 0.690342 3 1 0 -0.318111 -0.932530 0.577077 4 1 0 -0.519801 0.041176 -0.895469 5 6 0 1.425910 0.228716 0.025106 6 1 0 1.864499 0.185865 1.027468 7 1 0 1.895704 -0.565212 -0.568610 8 8 0 1.730260 1.522426 -0.512346 9 1 0 2.062183 1.400452 -1.414242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092079 0.000000 3 H 1.094772 1.776913 0.000000 4 H 1.093183 1.770525 1.776843 0.000000 5 C 1.518283 2.147720 2.166743 2.160652 0.000000 6 H 2.155694 2.498337 2.493481 3.066513 1.094955 7 H 2.165535 3.064746 2.519623 2.511813 1.097054 8 O 2.426424 2.649371 3.377792 2.720967 1.433586 9 H 2.961622 3.384618 3.882519 2.963680 1.962022 6 7 8 9 6 H 0.000000 7 H 1.764244 0.000000 8 O 2.043389 2.094939 0.000000 9 H 2.734272 2.146309 0.968745 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 -1.219800 -0.243140 0.014830 2 1 0 -1.275344 -0.867972 -0.879113 3 1 0 -2.089851 0.421089 0.033204 4 1 0 -1.260454 -0.895431 0.891136 5 6 0 0.072604 0.553533 0.001261 6 1 0 0.093723 1.221805 -0.865856 7 1 0 0.151438 1.182004 0.896994 8 8 0 1.201883 -0.321941 -0.114679 9 1 0 1.648597 -0.348325 0.744517 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4640056 9.1554873 8.1345025 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 81.4475337509 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) = -154.072505938 A.U. after 6 cycles Convg = 0.4462D-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 = 0.1622952003D-01 E2= -0.5377938588D-01 alpha-beta T2 = 0.1019098510D+00 E2= -0.3350714081D+00 beta-beta T2 = 0.1622952003D-01 E2= -0.5377938588D-01 ANorm= 0.1065067552D+01 E2 = -0.4426301799D+00 EUMP2 = -0.15451513611743D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187831. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=2.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.26D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.96D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.18D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.58D-07 Max=4.32D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-07 Max=1.99D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.50D-08 Max=4.18D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=6.02D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=1.64D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.49D-10 Max=3.10D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.27D-11 Max=3.39D-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 0.000014500 -0.000356235 -0.000839652 2 1 -0.000003774 0.000000521 0.000006217 3 1 -0.000001429 0.000004511 -0.000003953 4 1 0.000000407 0.000002508 0.000001187 5 6 -0.000294133 0.000517678 0.001028008 6 1 0.000003968 0.000000336 0.000006185 7 1 0.000007284 -0.000010006 0.000007302 8 8 0.001581963 -0.000264905 0.000297728 9 1 -0.001308785 0.000105591 -0.000503023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581963 RMS 0.000504877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001245897 RMS 0.000303737 Search for a local minimum. Step number 4 out of a maximum of 43 on scan point 18 out of 19 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.73D-08 DEPred=-6.79D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.44D-03 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00337 0.04327 0.05338 0.05398 0.05739 Eigenvalues --- 0.11120 0.12415 0.13680 0.14358 0.17049 Eigenvalues --- 0.18467 0.25478 0.32944 0.33741 0.34249 Eigenvalues --- 0.34559 0.35562 0.36262 0.40021 0.52521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.81054051D-08. DIIS coeffs: 1.32359 -0.32875 0.00516 Iteration 1 RMS(Cart)= 0.00025708 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06373 0.00001 0.00002 0.00000 0.00001 2.06374 R2 2.06882 -0.00001 -0.00002 0.00000 -0.00002 2.06880 R3 2.06582 0.00000 0.00001 -0.00001 0.00000 2.06582 R4 2.86914 -0.00001 -0.00002 -0.00001 -0.00003 2.86911 R5 2.06916 0.00001 0.00002 0.00001 0.00003 2.06919 R6 2.07313 0.00001 0.00001 0.00002 0.00002 2.07315 R7 2.70909 -0.00001 -0.00002 -0.00002 -0.00005 2.70904 R8 1.83066 0.00001 0.00002 -0.00001 0.00001 1.83067 A1 1.89701 0.00000 0.00002 -0.00004 -0.00002 1.89699 A2 1.88903 0.00000 -0.00005 0.00004 -0.00002 1.88901 A3 1.91367 0.00000 0.00003 0.00001 0.00004 1.91371 A4 1.89549 0.00000 0.00001 -0.00001 0.00000 1.89549 A5 1.93723 0.00000 0.00003 0.00000 0.00002 1.93725 A6 1.93041 0.00000 -0.00003 0.00001 -0.00002 1.93039 A7 1.92169 0.00054 0.00000 -0.00003 -0.00002 1.92167 A8 1.93314 -0.00051 0.00006 -0.00002 0.00004 1.93318 A9 1.92924 -0.00002 0.00004 -0.00002 0.00002 1.92926 A10 1.87085 -0.00001 -0.00011 0.00002 -0.00009 1.87077 A11 1.86866 -0.00001 0.00000 -0.00002 -0.00002 1.86863 A12 1.93829 0.00003 0.00001 0.00006 0.00007 1.93836 A13 1.88404 0.00001 0.00005 -0.00001 0.00005 1.88409 D1 1.08411 0.00010 -0.00037 -0.00016 -0.00053 1.08358 D2 -3.13289 0.00011 -0.00047 -0.00016 -0.00063 -3.13352 D3 -0.97695 -0.00022 -0.00039 -0.00011 -0.00050 -0.97745 D4 -1.01196 0.00010 -0.00043 -0.00012 -0.00054 -1.01250 D5 1.05422 0.00011 -0.00053 -0.00012 -0.00064 1.05358 D6 -3.07303 -0.00022 -0.00045 -0.00006 -0.00051 -3.07354 D7 -3.11717 0.00010 -0.00044 -0.00010 -0.00054 -3.11771 D8 -1.05099 0.00011 -0.00054 -0.00010 -0.00064 -1.05163 D9 1.10495 -0.00022 -0.00046 -0.00005 -0.00051 1.10444 D10 -1.86954 0.00125 0.00000 0.00000 0.00000 -1.86954 D11 2.32042 0.00060 -0.00002 0.00006 0.00003 2.32045 D12 0.28342 0.00060 0.00011 0.00001 0.00011 0.28353 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.823044D-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) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4336 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9687 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6905 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2333 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6453 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6037 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.995 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6045 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.105 -DE/DX = 0.0005 ! ! A8 A(1,5,7) 110.7609 -DE/DX = -0.0005 ! ! A9 A(1,5,8) 110.5375 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.192 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.0662 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0556 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9475 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 62.1151 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) -179.5013 -DE/DX = 0.0001 ! ! D3 D(2,1,5,8) -55.9753 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) -57.9811 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) 60.4026 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) -176.0714 -DE/DX = -0.0002 ! ! D7 D(4,1,5,6) -178.6009 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) -60.2172 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 63.3088 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) -107.1167 -DE/DX = 0.0012 ! ! D11 D(6,5,8,9) 132.9501 -DE/DX = 0.0006 ! ! D12 D(7,5,8,9) 16.2388 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02475254 RMS(Int)= 0.02128815 Iteration 2 RMS(Cart)= 0.00076004 RMS(Int)= 0.02127472 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.02127472 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.02127472 Iteration 1 RMS(Cart)= 0.01202159 RMS(Int)= 0.01044245 Iteration 2 RMS(Cart)= 0.00587450 RMS(Int)= 0.01167575 Iteration 3 RMS(Cart)= 0.00287893 RMS(Int)= 0.01302570 Iteration 4 RMS(Cart)= 0.00141312 RMS(Int)= 0.01381551 Iteration 5 RMS(Cart)= 0.00069419 RMS(Int)= 0.01422853 Iteration 6 RMS(Cart)= 0.00034116 RMS(Int)= 0.01443695 Iteration 7 RMS(Cart)= 0.00016770 RMS(Int)= 0.01454066 Iteration 8 RMS(Cart)= 0.00008244 RMS(Int)= 0.01459194 Iteration 9 RMS(Cart)= 0.00004053 RMS(Int)= 0.01461722 Iteration 10 RMS(Cart)= 0.00001993 RMS(Int)= 0.01462966 Iteration 11 RMS(Cart)= 0.00000980 RMS(Int)= 0.01463579 Iteration 12 RMS(Cart)= 0.00000482 RMS(Int)= 0.01463880 Iteration 13 RMS(Cart)= 0.00000237 RMS(Int)= 0.01464028 Iteration 14 RMS(Cart)= 0.00000116 RMS(Int)= 0.01464101 Iteration 15 RMS(Cart)= 0.00000057 RMS(Int)= 0.01464136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085472 0.019245 0.113727 2 1 0 -0.515538 0.829100 0.706911 3 1 0 -0.312917 -0.933171 0.603339 4 1 0 -0.560110 0.027227 -0.871062 5 6 0 1.413980 0.220788 -0.014208 6 1 0 1.806624 0.188209 1.007527 7 1 0 1.936552 -0.553856 -0.589261 8 8 0 1.703924 1.524346 -0.535566 9 1 0 2.150958 1.412111 -1.388406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092104 0.000000 3 H 1.094782 1.776902 0.000000 4 H 1.093231 1.770589 1.776887 0.000000 5 C 1.518336 2.147812 2.166832 2.160717 0.000000 6 H 2.099394 2.427663 2.431731 3.025961 1.095068 7 H 2.216126 3.099254 2.574158 2.578835 1.097197 8 O 2.426695 2.636879 3.377003 2.734917 1.433578 9 H 3.032837 3.440997 3.941838 3.087951 1.962348 6 7 8 9 6 H 0.000000 7 H 1.765580 0.000000 8 O 2.043758 2.091871 0.000000 9 H 2.712379 2.132986 0.969419 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 -1.224917 -0.237665 0.028516 2 1 0 -1.272903 -0.905865 -0.833978 3 1 0 -2.090037 0.432695 0.001444 4 1 0 -1.282731 -0.845210 0.935544 5 6 0 0.073696 0.548301 -0.006226 6 1 0 0.043643 1.131418 -0.932641 7 1 0 0.206836 1.256798 0.820904 8 8 0 1.196140 -0.338242 -0.102703 9 1 0 1.733402 -0.227715 0.696613 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8424970 9.1226500 8.1025155 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 81.4181086091 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) = -154.071006965 A.U. after 11 cycles Convg = 0.5260D-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 = 0.1623434782D-01 E2= -0.5378955467D-01 alpha-beta T2 = 0.1019725794D+00 E2= -0.3351654092D+00 beta-beta T2 = 0.1623434782D-01 E2= -0.5378955467D-01 ANorm= 0.1065101533D+01 E2 = -0.4427445185D+00 EUMP2 = -0.15451375148353D+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=1.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.62D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=1.03D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.73D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.23D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-07 Max=4.44D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=1.76D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.38D-08 Max=4.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=4.94D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-09 Max=1.27D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-10 Max=2.96D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.92D-11 Max=3.59D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640485 -0.003423671 -0.010275385 2 1 0.001385393 0.000150264 -0.000077120 3 1 0.000422651 0.000166078 0.000043769 4 1 -0.001454251 -0.000043931 0.000173487 5 6 0.000780642 0.005434335 0.013578183 6 1 0.006409074 -0.000756512 -0.000616861 7 1 -0.005791025 -0.001475655 -0.000631132 8 8 0.000244847 -0.000464350 -0.002440706 9 1 -0.001356846 0.000413442 0.000245765 ------------------------------------------------------------------- Cartesian Forces: Max 0.013578183 RMS 0.003957985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009172727 RMS 0.002840113 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 --- 0.00337 0.04291 0.05330 0.05427 0.05738 Eigenvalues --- 0.11126 0.12430 0.13668 0.14346 0.17070 Eigenvalues --- 0.18515 0.25455 0.32953 0.33743 0.34248 Eigenvalues --- 0.34561 0.35568 0.36259 0.40012 0.52521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05901859D-03 EMin= 3.37433248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03094289 RMS(Int)= 0.00112422 Iteration 2 RMS(Cart)= 0.00094334 RMS(Int)= 0.00064847 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00064847 Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00002617 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00003263 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00003459 Iteration 5 RMS(Cart)= 0.00000174 RMS(Int)= 0.00003562 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 -0.00048 0.00000 0.00064 0.00064 2.06442 R2 2.06884 -0.00021 0.00000 -0.00042 -0.00042 2.06842 R3 2.06591 0.00047 0.00000 -0.00097 -0.00097 2.06493 R4 2.86924 -0.00015 0.00000 -0.00144 -0.00144 2.86780 R5 2.06938 0.00174 0.00000 0.00158 0.00158 2.07096 R6 2.07340 -0.00139 0.00000 -0.00051 -0.00051 2.07289 R7 2.70907 0.00053 0.00000 0.00109 0.00109 2.71016 R8 1.83194 -0.00089 0.00000 -0.00206 -0.00206 1.82988 A1 1.89695 0.00090 0.00000 -0.00100 -0.00100 1.89595 A2 1.88903 -0.00006 0.00000 0.00003 0.00003 1.88907 A3 1.91371 -0.00227 0.00000 0.00055 0.00055 1.91426 A4 1.89549 -0.00050 0.00000 0.00279 0.00280 1.89828 A5 1.93728 -0.00060 0.00000 -0.00027 -0.00027 1.93700 A6 1.93039 0.00255 0.00000 -0.00207 -0.00207 1.92831 A7 1.84578 0.00917 0.00000 0.07379 0.07410 1.91988 A8 2.00512 -0.00810 0.00000 -0.07144 -0.07147 1.93365 A9 1.92952 -0.00202 0.00000 -0.01054 -0.01195 1.91757 A10 1.87259 -0.00102 0.00000 -0.00344 -0.00197 1.87062 A11 1.86905 -0.00119 0.00000 0.01374 0.01293 1.88199 A12 1.93377 0.00384 0.00000 0.00719 0.00512 1.93889 A13 1.88382 0.00055 0.00000 0.00442 0.00442 1.88824 D1 1.07045 0.00048 0.00000 0.01663 0.01724 1.08770 D2 3.13204 0.00082 0.00000 0.02174 0.02073 -3.13041 D3 -0.94690 -0.00218 0.00000 -0.03498 -0.03458 -0.98148 D4 -1.02560 0.00122 0.00000 0.01769 0.01830 -1.00729 D5 1.03599 0.00156 0.00000 0.02280 0.02179 1.05778 D6 -3.04295 -0.00143 0.00000 -0.03392 -0.03352 -3.07647 D7 -3.13082 0.00056 0.00000 0.01574 0.01635 -3.11447 D8 -1.06923 0.00090 0.00000 0.02084 0.01984 -1.04940 D9 1.13501 -0.00210 0.00000 -0.03587 -0.03548 1.09954 D10 -2.04407 0.00679 0.00000 0.00000 0.00000 -2.04407 D11 2.23635 -0.00238 0.00000 -0.08961 -0.08964 2.14671 D12 0.19947 -0.00252 0.00000 -0.09731 -0.09769 0.10178 Item Value Threshold Converged? Maximum Force 0.006224 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.112128 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-1.062702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084014 0.019304 0.110862 2 1 0 -0.532043 0.822908 0.699863 3 1 0 -0.312976 -0.936612 0.592382 4 1 0 -0.537974 0.029849 -0.883037 5 6 0 1.415233 0.232741 0.012227 6 1 0 1.865959 0.193174 1.010368 7 1 0 1.882701 -0.559024 -0.585962 8 8 0 1.687883 1.527194 -0.541717 9 1 0 2.153230 1.404468 -1.381987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092442 0.000000 3 H 1.094560 1.776359 0.000000 4 H 1.092715 1.770466 1.778069 0.000000 5 C 1.517572 2.147795 2.165796 2.158166 0.000000 6 H 2.154469 2.498678 2.489756 3.064401 1.095904 7 H 2.165178 3.064975 2.520330 2.508923 1.096927 8 O 2.416445 2.639244 3.370453 2.704252 1.434155 9 H 3.025316 3.447173 3.932042 3.062859 1.965048 6 7 8 9 6 H 0.000000 7 H 1.764753 0.000000 8 O 2.054334 2.095762 0.000000 9 H 2.696873 2.135917 0.968331 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 -1.219873 -0.240553 0.022010 2 1 0 -1.278227 -0.884239 -0.858725 3 1 0 -2.088712 0.425148 0.026754 4 1 0 -1.257558 -0.873996 0.911591 5 6 0 0.072961 0.553533 -0.010122 6 1 0 0.090244 1.206139 -0.890357 7 1 0 0.155683 1.198675 0.873166 8 8 0 1.191282 -0.339460 -0.103510 9 1 0 1.729785 -0.233932 0.694326 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4977810 9.1908181 8.1388163 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 81.4690222739 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) = -154.072265028 A.U. after 10 cycles Convg = 0.8892D-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 = 0.1622302220D-01 E2= -0.5376886918D-01 alpha-beta T2 = 0.1018880222D+00 E2= -0.3350399234D+00 beta-beta T2 = 0.1622302220D-01 E2= -0.5376886918D-01 ANorm= 0.1065051204D+01 E2 = -0.4425776618D+00 EUMP2 = -0.15451484268942D+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=2.54D-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=2.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.62D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 1 RMS=5.25D-06 Max=2.35D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.68D-07 Max=4.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=1.77D-06 LinEq1: Iter= 8 NonCon= 1 RMS=7.54D-08 Max=4.12D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=5.82D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-09 Max=1.79D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.49D-10 Max=3.03D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.34D-11 Max=2.46D-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 0.000040441 -0.000102353 -0.000700767 2 1 0.000135226 -0.000100010 -0.000104050 3 1 0.000029719 -0.000056654 0.000047191 4 1 -0.000036857 -0.000024603 -0.000048782 5 6 -0.000032787 0.000566063 0.001172576 6 1 0.000266352 -0.000120394 -0.000030067 7 1 -0.000366585 0.000014116 -0.000173965 8 8 0.000367063 -0.000022701 0.000133531 9 1 -0.000402573 -0.000153462 -0.000295668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172576 RMS 0.000329236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000786516 RMS 0.000236817 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= -1.09D-03 DEPred=-1.06D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 9.2853D-01 5.5593D-01 Trust test= 1.03D+00 RLast= 1.85D-01 DXMaxT set to 5.56D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.04229 0.05339 0.05408 0.05733 Eigenvalues --- 0.11098 0.12392 0.13677 0.14339 0.17048 Eigenvalues --- 0.18418 0.25471 0.32942 0.33741 0.34254 Eigenvalues --- 0.34553 0.35553 0.36261 0.40031 0.52530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05823066D-06 EMin= 3.37336945D-03 Quartic linear search produced a step of 0.06235. Iteration 1 RMS(Cart)= 0.00272850 RMS(Int)= 0.00004430 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004375 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00019 0.00004 -0.00046 -0.00042 2.06400 R2 2.06842 0.00006 -0.00003 0.00022 0.00019 2.06861 R3 2.06493 0.00006 -0.00006 0.00010 0.00004 2.06497 R4 2.86780 -0.00018 -0.00009 -0.00041 -0.00050 2.86729 R5 2.07096 0.00009 0.00010 -0.00008 0.00002 2.07098 R6 2.07289 -0.00007 -0.00003 0.00003 0.00000 2.07289 R7 2.71016 -0.00010 0.00007 -0.00012 -0.00005 2.71011 R8 1.82988 0.00008 -0.00013 0.00031 0.00018 1.83006 A1 1.89595 0.00006 -0.00006 0.00012 0.00006 1.89601 A2 1.88907 0.00003 0.00000 0.00022 0.00022 1.88929 A3 1.91426 -0.00009 0.00003 0.00029 0.00032 1.91458 A4 1.89828 0.00001 0.00017 0.00006 0.00023 1.89852 A5 1.93700 -0.00006 -0.00002 -0.00024 -0.00026 1.93674 A6 1.92831 0.00005 -0.00013 -0.00043 -0.00056 1.92775 A7 1.91988 0.00060 0.00462 -0.00041 0.00424 1.92412 A8 1.93365 -0.00064 -0.00446 -0.00049 -0.00495 1.92870 A9 1.91757 -0.00009 -0.00075 0.00016 -0.00068 1.91689 A10 1.87062 0.00003 -0.00012 0.00085 0.00082 1.87144 A11 1.88199 0.00003 0.00081 0.00118 0.00193 1.88392 A12 1.93889 0.00010 0.00032 -0.00123 -0.00105 1.93784 A13 1.88824 -0.00024 0.00028 -0.00153 -0.00125 1.88699 D1 1.08770 0.00011 0.00108 0.00436 0.00547 1.09317 D2 -3.13041 0.00013 0.00129 0.00485 0.00607 -3.12434 D3 -0.98148 -0.00024 -0.00216 0.00306 0.00093 -0.98055 D4 -1.00729 0.00013 0.00114 0.00417 0.00535 -1.00194 D5 1.05778 0.00015 0.00136 0.00466 0.00595 1.06373 D6 -3.07647 -0.00021 -0.00209 0.00288 0.00081 -3.07566 D7 -3.11447 0.00012 0.00102 0.00454 0.00560 -3.10886 D8 -1.04940 0.00014 0.00124 0.00503 0.00620 -1.04319 D9 1.09954 -0.00023 -0.00221 0.00325 0.00106 1.10060 D10 -2.04407 0.00079 0.00000 0.00000 0.00000 -2.04407 D11 2.14671 0.00010 -0.00559 -0.00031 -0.00590 2.14081 D12 0.10178 -0.00002 -0.00609 -0.00135 -0.00746 0.09431 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.008178 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-4.883541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083735 0.019509 0.110861 2 1 0 -0.533324 0.823650 0.697525 3 1 0 -0.312517 -0.935824 0.593857 4 1 0 -0.535740 0.027821 -0.883971 5 6 0 1.415252 0.233664 0.013943 6 1 0 1.869542 0.191504 1.010374 7 1 0 1.878374 -0.557838 -0.587965 8 8 0 1.686906 1.527867 -0.541006 9 1 0 2.153242 1.403648 -1.380617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092221 0.000000 3 H 1.094663 1.776302 0.000000 4 H 1.092734 1.770446 1.778318 0.000000 5 C 1.517307 2.147630 2.165454 2.157543 0.000000 6 H 2.157313 2.504246 2.491132 3.066058 1.095916 7 H 2.161379 3.062234 2.517852 2.501711 1.096928 8 O 2.415625 2.638049 3.369774 2.703316 1.434128 9 H 3.023973 3.445680 3.930858 3.061075 1.964252 6 7 8 9 6 H 0.000000 7 H 1.765299 0.000000 8 O 2.055724 2.095002 0.000000 9 H 2.695666 2.133373 0.968425 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 -1.219389 -0.240717 0.021565 2 1 0 -1.277250 -0.885233 -0.858320 3 1 0 -2.088426 0.424901 0.025304 4 1 0 -1.256830 -0.873057 0.911966 5 6 0 0.072894 0.553760 -0.010542 6 1 0 0.092148 1.211232 -0.887121 7 1 0 0.152924 1.193325 0.877040 8 8 0 1.190961 -0.339532 -0.103706 9 1 0 1.728717 -0.233169 0.694638 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4847303 9.1966065 8.1430917 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 81.4790684076 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) = -154.072263642 A.U. after 9 cycles Convg = 0.4050D-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 = 0.1622318131D-01 E2= -0.5377052580D-01 alpha-beta T2 = 0.1018859370D+00 E2= -0.3350427969D+00 beta-beta T2 = 0.1622318131D-01 E2= -0.5377052580D-01 ANorm= 0.1065050374D+01 E2 = -0.4425838485D+00 EUMP2 = -0.15451484749069D+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=1.36D-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=5.25D-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=6.09D-08 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-09 Max=1.85D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.51D-10 Max=3.07D-09 LinEq1: Iter= 12 NonCon= 0 RMS=5.30D-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 -0.000019731 -0.000110812 -0.000237539 2 1 0.000004218 -0.000002725 -0.000005263 3 1 -0.000003829 -0.000006169 -0.000006416 4 1 -0.000002468 -0.000006119 -0.000005170 5 6 -0.000103671 0.000175727 0.000288772 6 1 0.000014750 -0.000017335 0.000001659 7 1 0.000016069 0.000004456 0.000014651 8 8 0.000492263 -0.000020130 0.000150825 9 1 -0.000397599 -0.000016894 -0.000201519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492263 RMS 0.000156323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000393818 RMS 0.000096390 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= -4.80D-06 DEPred=-4.88D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.86D-02 DXNew= 9.3496D-01 5.5725D-02 Trust test= 9.83D-01 RLast= 1.86D-02 DXMaxT set to 5.56D-01 Eigenvalues --- 0.00337 0.04253 0.05347 0.05379 0.05776 Eigenvalues --- 0.11127 0.12439 0.13677 0.14337 0.17080 Eigenvalues --- 0.18395 0.25470 0.33004 0.33730 0.34244 Eigenvalues --- 0.34571 0.35542 0.36255 0.40037 0.52555 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=-1.66645532D-08. DIIS coeffs: 0.99254 0.00746 Iteration 1 RMS(Cart)= 0.00008032 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06400 -0.00001 0.00000 -0.00002 -0.00002 2.06398 R2 2.06861 0.00000 0.00000 0.00001 0.00001 2.06862 R3 2.06497 0.00001 0.00000 0.00002 0.00002 2.06499 R4 2.86729 0.00002 0.00000 0.00004 0.00005 2.86734 R5 2.07098 0.00001 0.00000 0.00003 0.00003 2.07101 R6 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07289 R7 2.71011 0.00000 0.00000 -0.00001 0.00000 2.71010 R8 1.83006 -0.00001 0.00000 -0.00002 -0.00002 1.83003 A1 1.89601 0.00000 0.00000 0.00005 0.00005 1.89606 A2 1.88929 0.00000 0.00000 0.00001 0.00001 1.88930 A3 1.91458 0.00000 0.00000 0.00001 0.00001 1.91459 A4 1.89852 -0.00001 0.00000 -0.00006 -0.00007 1.89845 A5 1.93674 0.00000 0.00000 0.00000 0.00000 1.93674 A6 1.92775 0.00000 0.00000 -0.00001 0.00000 1.92775 A7 1.92412 0.00017 -0.00003 0.00003 0.00000 1.92412 A8 1.92870 -0.00016 0.00004 0.00004 0.00008 1.92878 A9 1.91689 0.00002 0.00001 0.00012 0.00012 1.91701 A10 1.87144 -0.00001 -0.00001 -0.00021 -0.00022 1.87122 A11 1.88392 -0.00001 -0.00001 0.00007 0.00005 1.88397 A12 1.93784 -0.00001 0.00001 -0.00005 -0.00004 1.93779 A13 1.88699 -0.00002 0.00001 -0.00009 -0.00008 1.88691 D1 1.09317 0.00004 -0.00004 0.00017 0.00013 1.09330 D2 -3.12434 0.00003 -0.00005 -0.00005 -0.00009 -3.12443 D3 -0.98055 -0.00007 -0.00001 0.00000 -0.00001 -0.98056 D4 -1.00194 0.00004 -0.00004 0.00010 0.00006 -1.00188 D5 1.06373 0.00003 -0.00004 -0.00012 -0.00016 1.06357 D6 -3.07566 -0.00007 -0.00001 -0.00007 -0.00008 -3.07574 D7 -3.10886 0.00004 -0.00004 0.00019 0.00015 -3.10872 D8 -1.04319 0.00003 -0.00005 -0.00003 -0.00007 -1.04327 D9 1.10060 -0.00007 -0.00001 0.00001 0.00001 1.10060 D10 -2.04407 0.00039 0.00000 0.00000 0.00000 -2.04407 D11 2.14081 0.00018 0.00004 -0.00015 -0.00011 2.14071 D12 0.09431 0.00020 0.00006 0.00010 0.00015 0.09447 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-8.488564D-09 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) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0927 -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) 108.6332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2484 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7769 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9673 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4522 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.244 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 110.5061 -DE/DX = -0.0002 ! ! A9 A(1,5,8) 109.8295 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2257 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.9404 -DE/DX = 0.0 ! ! A12 A(7,5,8) 111.0299 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.1164 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 62.6341 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.0117 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -56.1815 -DE/DX = -0.0001 ! ! D4 D(3,1,5,6) -57.4069 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.9474 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -176.2225 -DE/DX = -0.0001 ! ! D7 D(4,1,5,6) -178.1248 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.7706 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 63.0596 -DE/DX = -0.0001 ! ! D10 D(1,5,8,9) -117.1166 -DE/DX = 0.0004 ! ! D11 D(6,5,8,9) 122.6595 -DE/DX = 0.0002 ! ! D12 D(7,5,8,9) 5.4038 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -154.51712-154.51696-154.51648-154.51581-154.51508 R1 1.09508 1.09540 1.09544 1.09529 1.09516 R2 1.09438 1.09411 1.09400 1.09392 1.09363 R3 1.09216 1.09236 1.09269 1.09307 1.09342 R4 1.51989 1.51966 1.51935 1.51905 1.51886 R5 1.09935 1.09962 1.09965 1.09936 1.09856 R6 1.09230 1.09228 1.09245 1.09299 1.09367 R7 1.42877 1.42829 1.42877 1.42959 1.43046 R8 0.97186 0.97188 0.97158 0.97099 0.97040 A1 107.83623 107.71740 107.66498 107.65597 107.71206 A2 108.30560 108.36089 108.43026 108.50908 108.58634 A3 110.75348 110.71010 110.61798 110.55466 110.51530 A4 108.85339 108.78967 108.71605 108.58924 108.43074 A5 111.05906 111.06201 111.07036 111.10363 111.07833 A6 109.95246 110.11526 110.25286 110.33755 110.42648 A7 110.49544 110.22658 109.95686 109.80492 109.76773 A8 110.54134 110.70640 110.77920 110.75431 110.63856 A9 112.26123 112.38572 112.47477 112.57324 112.60826 A10 107.42784 107.47348 107.50348 107.49783 107.52441 A11 110.87420 110.74994 110.52140 110.18775 109.65080 A12 105.00436 105.08089 105.41151 105.84251 106.48284 A13 106.99851 106.95414 107.09417 107.30656 107.51543 D1 61.02498 60.97098 60.76494 60.71456 60.59965 D2 179.80954 179.74591 179.45192 179.28353 179.10694 D3 -63.31073 -63.09211 -62.86515 -62.44209 -61.86297 D4 -58.77025 -58.64831 -58.73355 -58.75274 -58.89574 D5 60.01431 60.12662 59.95343 59.81622 59.61155 D6 176.89404 177.28860 177.63636 178.09060 178.64164 D7 -179.31235-179.22029-179.30999-179.24803-179.23428 D8 -60.52779 -60.44535 -60.62301 -60.67906 -60.72700 D9 56.35195 56.71662 57.05992 57.59532 58.30310 D10 62.88319 52.88322 42.88303 32.88332 22.88308 D11 -61.24234 -70.88905 -80.43226 -90.05923 -99.64530 D12 -176.96848 173.34889 163.69942 154.00664 144.30869 6 7 8 9 10 Eigenvalues -- -154.51450-154.51421-154.51429-154.51472-154.51538 R1 1.09485 1.09446 1.09406 1.09359 1.09323 R2 1.09348 1.09343 1.09342 1.09352 1.09364 R3 1.09381 1.09424 1.09466 1.09503 1.09531 R4 1.51882 1.51874 1.51879 1.51885 1.51900 R5 1.09763 1.09644 1.09532 1.09426 1.09338 R6 1.09468 1.09576 1.09699 1.09808 1.09896 R7 1.43109 1.43174 1.43140 1.43081 1.42999 R8 0.96989 0.96963 0.96970 0.97009 0.97068 A1 107.82454 107.97776 108.14829 108.33408 108.49735 A2 108.64339 108.66217 108.65917 108.62816 108.54547 A3 110.49312 110.50471 110.48382 110.46127 110.41393 A4 108.25956 108.06780 107.91155 107.77417 107.68612 A5 111.05310 111.03990 111.05695 111.05448 111.07037 A6 110.47580 110.49661 110.48964 110.49756 110.53579 A7 109.83584 110.01076 110.26533 110.51411 110.70460 A8 110.40709 110.15329 109.92442 109.78555 109.76228 A9 112.68873 112.73101 112.70819 112.65558 112.59338 A10 107.51066 107.53227 107.51475 107.51632 107.51388 A11 109.05142 108.33493 107.60918 106.88153 106.21773 A12 107.18081 107.91319 108.65352 109.32153 109.87720 A13 107.73637 107.83348 107.81693 107.67154 107.42861 D1 60.64423 60.61185 60.72361 60.73715 60.73581 D2 179.03515 178.98183 179.08753 179.16934 179.26727 D3 -61.15358 -60.42224 -59.54769 -58.74531 -57.99326 D4 -58.96115 -59.18457 -59.28410 -59.48735 -59.67290 D5 59.42977 59.18541 59.07983 58.94484 58.85856 D6 179.24103 179.78134-179.55540-178.96981-178.40197 D7 -179.10077-179.08858-178.99872-179.03345-179.14404 D8 -60.70984 -60.71860 -60.63479 -60.60126 -60.61259 D9 59.10142 59.87733 60.72998 61.48409 62.12688 D10 12.88318 2.88322 -7.11679 -17.11675 -27.11673 D11 -109.35746-119.10144-128.90326-138.68470-148.43848 D12 134.54135 124.75360 114.96748 105.23015 95.55824 11 12 13 14 15 Eigenvalues -- -154.51611-154.51672-154.51707-154.51709-154.51680 R1 1.09286 1.09260 1.09228 1.09215 1.09200 R2 1.09384 1.09405 1.09424 1.09448 1.09458 R3 1.09544 1.09543 1.09524 1.09492 1.09454 R4 1.51929 1.51939 1.52000 1.51974 1.52002 R5 1.09272 1.09235 1.09220 1.09239 1.09273 R6 1.09949 1.09975 1.09955 1.09924 1.09865 R7 1.42913 1.42853 1.42836 1.42883 1.42967 R8 0.97134 0.97178 0.97190 0.97172 0.97104 A1 108.65104 108.74594 108.83759 108.82396 108.85001 A2 108.48232 108.39034 108.34449 108.28736 108.24392 A3 110.32186 110.20410 110.04574 109.91314 109.76758 A4 107.65288 107.68272 107.76841 107.88312 108.06107 A5 111.06738 111.07375 111.05755 111.05226 111.04287 A6 110.57584 110.65612 110.70469 110.80036 110.79945 A7 110.79327 110.76787 110.62668 110.44469 110.23494 A8 109.86266 110.06767 110.32051 110.60270 110.81314 A9 112.51270 112.44408 112.34463 112.21517 111.98550 A10 107.51781 107.48467 107.46807 107.38417 107.33213 A11 105.65582 105.26577 105.03366 105.01211 105.22387 A12 110.31512 110.60703 110.82247 110.93727 111.00585 A13 107.20443 107.03654 106.99311 107.06130 107.20842 D1 60.63972 60.60267 60.47461 60.60810 60.68165 D2 179.29374 179.32935 179.25219 179.34511 179.35361 D3 -57.38543 -56.86947 -56.54987 -56.18992 -56.10285 D4 -59.89899 -59.98109 -60.10846 -59.86676 -59.72391 D5 58.75503 58.74558 58.66912 58.87025 58.94805 D6 -177.92414-177.45323-177.13295-176.66479-176.50841 D7 -179.35277-179.52905-179.78532-179.74749-179.82183 D8 -60.69875 -60.80238 -61.00773 -61.01047 -61.14987 D9 62.62208 62.99881 63.19020 63.45449 63.39367 D10 -37.11671 -47.11669 -57.11666 -67.11664 -77.11667 D11 -158.13061-167.80802-177.43279 172.87237 163.11905 D12 85.95118 76.38418 66.80259 57.16281 47.31971 16 17 18 19 Eigenvalues -- -154.51627-154.51566-154.51514-154.51485 R1 1.09196 1.09201 1.09208 1.09222 R2 1.09477 1.09474 1.09477 1.09466 R3 1.09408 1.09364 1.09318 1.09273 R4 1.51957 1.51900 1.51828 1.51731 R5 1.09332 1.09412 1.09495 1.09592 R6 1.09803 1.09748 1.09705 1.09693 R7 1.43109 1.43237 1.43359 1.43413 R8 0.97030 0.96942 0.96874 0.96842 A1 108.78421 108.75114 108.69052 108.63315 A2 108.24923 108.21410 108.23329 108.24841 A3 109.68281 109.63707 109.64533 109.69740 A4 108.21843 108.42535 108.60368 108.77693 A5 111.02089 111.02428 110.99500 110.96730 A6 110.81155 110.71736 110.60449 110.45217 A7 110.09344 110.04713 110.10499 110.24397 A8 110.92946 110.91601 110.76086 110.50615 A9 111.64584 111.15085 110.53749 109.82947 A10 107.25835 107.20226 107.19201 107.22573 A11 105.63027 106.26876 107.06617 107.94042 A12 111.05693 111.07318 111.05558 111.02994 A13 107.46398 107.71526 107.94753 108.11636 D1 61.12144 61.44980 62.11507 62.63409 D2 179.68496 179.90611-179.50126-179.01167 D3 -55.86842 -55.99723 -55.97526 -56.18151 D4 -59.13237 -58.73508 -57.98107 -57.40687 D5 59.43115 59.72122 60.40260 60.94737 D6 -176.12223-176.18212-176.07140-176.22247 D7 -179.42205-179.22502-178.60089-178.12480 D8 -60.85853 -60.76872 -60.21722 -59.77056 D9 63.58809 63.32794 63.30878 63.05960 D10 -87.11666 -97.11670-107.11675-117.11663 D11 153.22417 143.16143 132.95012 122.65952 D12 37.25856 26.89071 16.23876 5.40383 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083735 0.019509 0.110861 2 1 0 -0.533324 0.823650 0.697525 3 1 0 -0.312517 -0.935824 0.593857 4 1 0 -0.535740 0.027821 -0.883971 5 6 0 1.415252 0.233664 0.013943 6 1 0 1.869542 0.191504 1.010374 7 1 0 1.878374 -0.557838 -0.587965 8 8 0 1.686906 1.527867 -0.541006 9 1 0 2.153242 1.403648 -1.380617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092221 0.000000 3 H 1.094663 1.776302 0.000000 4 H 1.092734 1.770446 1.778318 0.000000 5 C 1.517307 2.147630 2.165454 2.157543 0.000000 6 H 2.157313 2.504246 2.491132 3.066058 1.095916 7 H 2.161379 3.062234 2.517852 2.501711 1.096928 8 O 2.415625 2.638049 3.369774 2.703316 1.434128 9 H 3.023973 3.445680 3.930858 3.061075 1.964252 6 7 8 9 6 H 0.000000 7 H 1.765299 0.000000 8 O 2.055724 2.095002 0.000000 9 H 2.695666 2.133373 0.968425 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 -1.219389 -0.240717 0.021565 2 1 0 -1.277250 -0.885233 -0.858320 3 1 0 -2.088426 0.424901 0.025304 4 1 0 -1.256830 -0.873057 0.911966 5 6 0 0.072894 0.553760 -0.010542 6 1 0 0.092148 1.211232 -0.887121 7 1 0 0.152924 1.193325 0.877040 8 8 0 1.190961 -0.339532 -0.103706 9 1 0 1.728717 -0.233169 0.694638 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4847303 9.1966065 8.1430917 ********************************************************************** 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 -- -20.55502 -11.27560 -11.21289 -1.34505 -1.00935 Alpha occ. eigenvalues -- -0.83532 -0.69229 -0.62845 -0.56518 -0.55074 Alpha occ. eigenvalues -- -0.51951 -0.47804 -0.43586 Alpha virt. eigenvalues -- 0.21619 0.26554 0.30342 0.31315 0.32364 Alpha virt. eigenvalues -- 0.34254 0.40552 0.41505 0.72493 0.75071 Alpha virt. eigenvalues -- 0.80494 0.81136 0.89725 0.92763 1.08253 Alpha virt. eigenvalues -- 1.11956 1.15320 1.17615 1.18181 1.19490 Alpha virt. eigenvalues -- 1.23757 1.27641 1.30092 1.47028 1.59629 Alpha virt. eigenvalues -- 1.70874 1.76449 1.81206 2.06174 2.12882 Alpha virt. eigenvalues -- 2.22655 2.27226 2.40299 2.49514 2.54397 Alpha virt. eigenvalues -- 2.60307 2.69872 2.78161 2.85414 2.98720 Alpha virt. eigenvalues -- 3.18613 4.13908 4.60240 4.82161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138268 0.391703 0.374400 0.384814 0.344612 -0.054850 2 H 0.391703 0.518979 -0.025771 -0.026932 -0.034960 -0.004196 3 H 0.374400 -0.025771 0.556885 -0.025056 -0.034819 0.001054 4 H 0.384814 -0.026932 -0.025056 0.538765 -0.034375 0.004460 5 C 0.344612 -0.034960 -0.034819 -0.034375 4.770253 0.406761 6 H -0.054850 -0.004196 0.001054 0.004460 0.406761 0.562968 7 H -0.045724 0.004521 -0.000294 -0.004421 0.398343 -0.038952 8 O -0.058030 0.000200 0.003163 0.002111 0.205939 -0.039643 9 H 0.002896 -0.000207 -0.000181 0.000494 -0.022202 0.004030 7 8 9 1 C -0.045724 -0.058030 0.002896 2 H 0.004521 0.000200 -0.000207 3 H -0.000294 0.003163 -0.000181 4 H -0.004421 0.002111 0.000494 5 C 0.398343 0.205939 -0.022202 6 H -0.038952 -0.039643 0.004030 7 H 0.588114 -0.030099 -0.009937 8 O -0.030099 8.402336 0.258303 9 H -0.009937 0.258303 0.329122 Mulliken atomic charges: 1 1 C -0.478089 2 H 0.176663 3 H 0.150619 4 H 0.160139 5 C 0.000449 6 H 0.158366 7 H 0.138450 8 O -0.744280 9 H 0.437682 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009332 5 C 0.297265 8 O -0.306597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 194.8885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3574 Y= 1.1450 Z= 1.4934 Tot= 1.9155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4362 YY= -20.3758 ZZ= -18.7972 XY= 0.6609 XZ= 3.0340 YZ= -0.4130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1002 YY= -0.8394 ZZ= 0.7392 XY= 0.6609 XZ= 3.0340 YZ= -0.4130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0008 YYY= -0.3289 ZZZ= 1.0597 XYY= 1.1350 XXY= 0.3965 XXZ= 5.2586 XZZ= 3.4754 YZZ= -0.6184 YYZ= 0.1397 XYZ= -0.7753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0990 YYYY= -56.0063 ZZZZ= -32.6810 XXXY= -4.4597 XXXZ= 10.3281 YYYX= -1.4586 YYYZ= -0.1959 ZZZX= 2.8316 ZZZY= -0.3678 XXYY= -35.5536 XXZZ= -29.5964 YYZZ= -13.5008 XXYZ= -1.1187 YYXZ= 0.7066 ZZXY= -0.0092 N-N= 8.147906840761D+01 E-N=-5.246293909653D+02 KE= 1.537333403972D+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,-0.0837351777,0.0195086803,0.1108608666\H, -0.5333238615,0.8236495463,0.6975249874\H,-0.3125170241,-0.935823974,0 .5938568998\H,-0.5357396884,0.0278208562,-0.8839708461\C,1.4152523463, 0.2336643917,0.0139425031\H,1.8695421562,0.1915040248,1.0103738361\H,1 .8783736303,-0.5578383903,-0.5879652017\O,1.6869059154,1.5278668396,-0 .5410058133\H,2.1532416763,1.4036480148,-1.380617166\\Version=AM64L-G0 9RevA.01\State=1-A\HF=-154.074133,-154.0739485,-154.073494,-154.072873 4,-154.0722418,-154.0717436,-154.0714896,-154.0715636,-154.0719319,-15 4.0725059,-154.0731503,-154.0737133,-154.0740681,-154.0741297,-154.073 9161,-154.0734745,-154.0729577,-154.0725059,-154.0722636\MP2=-154.5171 224,-154.5169568,-154.5164847,-154.5158069,-154.5150849,-154.5145009,- 154.5142096,-154.51429,-154.51472,-154.5153843,-154.5161098,-154.51671 72,-154.5170677,-154.5170914,-154.5167978,-154.5162728,-154.5156614,-1 54.5151361,-154.5148475\RMSD=3.554e-09,9.510e-09,7.309e-09,4.090e-09,4 .652e-09,5.103e-09,7.314e-09,9.879e-09,2.089e-09,5.374e-09,8.246e-09,7 .675e-09,2.654e-09,2.694e-09,9.493e-09,2.379e-09,3.570e-09,4.462e-09,4 .050e-09\PG=C01 [X(C2H6O1)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 11 minutes 32.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 2 22:29:24 2015.