Entering Gaussian System, Link 0=g03 Input=potscan_7.gjf Output=potscan_7.log Initial command: /local/gaussian/g03/bin-macosx/l1.exe /scratch/cjwu/Gau-53388.inp -scrdir=/scratch/cjwu/ Entering Link 1 = /local/gaussian/g03/bin-macosx/l1.exe PID= 53389. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64M-G03RevE.01 11-Sep-2007 26-Feb-2009 ****************************************** %chk=potscan_7.chk %mem=50mw ------------------------------------------------ # MP2/cc-pvdz opt=modredundant maxdisk=30GB test ------------------------------------------------ 1/18=120,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=1/1; 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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------- Generated with COMPARE program by Chuanjie Wu --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74598 1.10669 1.22578 H -1.65823 0.62189 2.22348 H -0.84448 1.74309 1.08138 H -2.63128 1.78005 1.25495 C -1.87464 0.06752 0.10953 H -2.78719 -0.55205 0.26235 H -1.96827 0.57347 -0.87713 O -0.72062 -0.75435 0.10153 H -0.99429 -1.64699 -0.06273 The following ModRedundant input section has been read: D 1 5 8 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1127 estimate D2E/DX2 ! ! R2 R(1,3) 1.1129 estimate D2E/DX2 ! ! R3 R(1,4) 1.1127 estimate D2E/DX2 ! ! R4 R(1,5) 1.5305 estimate D2E/DX2 ! ! R5 R(5,6) 1.1135 estimate D2E/DX2 ! ! R6 R(5,7) 1.1128 estimate D2E/DX2 ! ! R7 R(5,8) 1.4168 estimate D2E/DX2 ! ! R8 R(8,9) 0.948 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.554 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.6327 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.3921 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5693 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.206 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.2927 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.2779 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.1842 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.2392 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.8011 estimate D2E/DX2 ! ! A11 A(6,5,8) 110.2137 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.1043 estimate D2E/DX2 ! ! A13 A(5,8,9) 108.1832 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 60.7124 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 179.598 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.5587 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -179.3246 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -60.4391 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 59.4042 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -59.4091 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 59.4764 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 179.3197 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 140.0 Frozen ! ! D11 D(6,5,8,9) 18.6899 estimate D2E/DX2 ! ! D12 D(7,5,8,9) -99.4937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745979 1.106694 1.225781 2 1 0 -1.658228 0.621888 2.223478 3 1 0 -0.844478 1.743092 1.081379 4 1 0 -2.631279 1.780050 1.254950 5 6 0 -1.874638 0.067519 0.109528 6 1 0 -2.787188 -0.552053 0.262352 7 1 0 -1.968271 0.573469 -0.877131 8 8 0 -0.720620 -0.754349 0.101531 9 1 0 -0.994291 -1.646987 -0.062728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112716 0.000000 3 H 1.112905 1.795460 0.000000 4 H 1.112661 1.796166 1.795592 0.000000 5 C 1.530509 2.196120 2.193916 2.194826 0.000000 6 H 2.182602 2.549255 3.116507 2.539343 1.113540 7 H 2.180821 3.116448 2.542969 2.537949 1.112766 8 O 2.403909 2.697368 2.685639 3.377006 1.416788 9 H 3.131781 3.288669 3.581070 4.020023 1.934997 6 7 8 9 6 H 0.000000 7 H 1.798846 0.000000 8 O 2.082664 2.068215 0.000000 9 H 2.125803 2.557795 0.947987 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228715 -0.220542 0.023692 2 1 0 1.290862 -0.870058 0.925026 3 1 0 1.346761 -0.873783 -0.869560 4 1 0 2.097197 0.474535 0.048609 5 6 0 -0.095336 0.545790 -0.021954 6 1 0 -0.191918 1.202920 0.871816 7 1 0 -0.133144 1.193432 -0.926045 8 8 0 -1.168244 -0.378333 -0.068353 9 1 0 -1.864078 -0.051866 0.486547 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6505138 9.1806027 8.0851204 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3023227358 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.089483194 A.U. after 11 cycles Convg = 0.9786D-08 -V/T = 2.0017 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1733170811D-01 E2= -0.5653092760D-01 alpha-beta T2 = 0.1116911031D+00 E2= -0.3682465565D+00 beta-beta T2 = 0.1733170811D-01 E2= -0.5653092760D-01 ANorm= 0.1070679466D+01 E2 = -0.4813084117D+00 EUMP2 = -0.15457079160605D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54648 -11.28235 -11.22582 -1.35610 -1.00166 Alpha occ. eigenvalues -- -0.82955 -0.69555 -0.63072 -0.56449 -0.53769 Alpha occ. eigenvalues -- -0.51485 -0.47661 -0.43262 Alpha virt. eigenvalues -- 0.17870 0.21364 0.24057 0.25467 0.26671 Alpha virt. eigenvalues -- 0.28937 0.38346 0.39684 0.59674 0.61998 Alpha virt. eigenvalues -- 0.66981 0.74737 0.75700 0.81720 0.84456 Alpha virt. eigenvalues -- 0.86557 0.88413 0.88773 0.89931 0.92138 Alpha virt. eigenvalues -- 1.13059 1.14208 1.17174 1.26686 1.33331 Alpha virt. eigenvalues -- 1.41896 1.45343 1.46973 1.54737 1.65150 Alpha virt. eigenvalues -- 1.68336 1.75749 1.85283 1.86212 1.89026 Alpha virt. eigenvalues -- 1.91011 1.91633 1.95092 1.96411 1.98777 Alpha virt. eigenvalues -- 2.07569 2.16454 2.24523 2.26859 2.32086 Alpha virt. eigenvalues -- 2.47135 2.49069 2.51053 2.52856 2.70720 Alpha virt. eigenvalues -- 2.73298 2.80741 2.84302 2.89699 3.31874 Alpha virt. eigenvalues -- 3.41224 3.46993 3.62260 4.12656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.586308 0.397988 0.404768 0.392442 0.423152 -0.032466 2 H 0.397988 0.634516 -0.027191 -0.022338 -0.027155 -0.007911 3 H 0.404768 -0.027191 0.624444 -0.023624 -0.026162 0.007562 4 H 0.392442 -0.022338 -0.023624 0.651627 -0.025936 -0.001973 5 C 0.423152 -0.027155 -0.026162 -0.025936 4.418624 0.407561 6 H -0.032466 -0.007911 0.007562 -0.001973 0.407561 0.694856 7 H -0.043621 0.007671 -0.008076 0.000048 0.407226 -0.041782 8 O -0.049978 0.004266 0.000925 0.002949 0.311733 -0.028690 9 H 0.005501 0.000337 -0.000417 -0.000391 -0.035092 -0.013760 7 8 9 1 C -0.043621 -0.049978 0.005501 2 H 0.007671 0.004266 0.000337 3 H -0.008076 0.000925 -0.000417 4 H 0.000048 0.002949 -0.000391 5 C 0.407226 0.311733 -0.035092 6 H -0.041782 -0.028690 -0.013760 7 H 0.682965 -0.032293 0.003506 8 O -0.032293 7.801120 0.363734 9 H 0.003506 0.363734 0.520515 Mulliken atomic charges: 1 1 C -0.084094 2 H 0.039817 3 H 0.047771 4 H 0.027196 5 C 0.146048 6 H 0.016605 7 H 0.024356 8 O -0.373767 9 H 0.156067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030690 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.187010 6 H 0.000000 7 H 0.000000 8 O -0.217700 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 196.0798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0225 Y= 1.4088 Z= 0.9828 Tot= 1.7179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1481 YY= -20.6059 ZZ= -19.4266 XY= -1.4447 XZ= -2.1778 YZ= -0.0418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2454 YY= -1.2124 ZZ= -0.0330 XY= -1.4447 XZ= -2.1778 YZ= -0.0418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8821 YYY= -0.7654 ZZZ= 0.4448 XYY= -1.0646 XXY= 1.5475 XXZ= 4.0910 XZZ= -2.7821 YZZ= -0.4608 YYZ= 0.0574 XYZ= 0.2238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.2491 YYYY= -57.2138 ZZZZ= -33.5461 XXXY= 2.1513 XXXZ= -8.5404 YYYX= 1.4131 YYYZ= 0.1844 ZZZX= -1.6394 ZZZY= -0.0280 XXYY= -36.2750 XXZZ= -31.2346 YYZZ= -13.7533 XXYZ= -0.0703 YYXZ= -0.3914 ZZXY= -0.5518 N-N= 8.130232273582D+01 E-N=-5.244288422377D+02 KE= 1.538341848975D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448891 0.004252605 0.003750807 2 1 -0.000231240 0.000697967 -0.007420893 3 1 -0.004948884 -0.005531974 -0.000723414 4 1 0.004266894 -0.004103556 -0.001825795 5 6 -0.004533072 0.000756568 0.000487401 6 1 0.001628568 0.005226963 -0.000139251 7 1 -0.002741824 0.000064152 0.003657063 8 8 0.013295018 0.013691367 0.006474748 9 1 -0.006286568 -0.015054093 -0.004260667 ------------------------------------------------------------------- Cartesian Forces: Max 0.015054093 RMS 0.005914960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016728245 RMS 0.004372167 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00362 0.04304 0.05456 0.05477 0.05819 Eigenvalues --- 0.11339 0.11916 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21991 0.29376 0.32228 0.32294 Eigenvalues --- 0.32309 0.32314 0.32320 0.42948 0.58140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97843141D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02457249 RMS(Int)= 0.00027747 Iteration 2 RMS(Cart)= 0.00024312 RMS(Int)= 0.00016236 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016236 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000473 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10273 -0.00698 0.00000 -0.02146 -0.02146 2.08127 R2 2.10309 -0.00708 0.00000 -0.02178 -0.02178 2.08130 R3 2.10263 -0.00593 0.00000 -0.01822 -0.01822 2.08440 R4 2.89224 -0.00783 0.00000 -0.02648 -0.02648 2.86576 R5 2.10429 -0.00426 0.00000 -0.01314 -0.01314 2.09114 R6 2.10282 -0.00298 0.00000 -0.00918 -0.00918 2.09365 R7 2.67734 0.00649 0.00000 0.01503 0.01503 2.69238 R8 1.79144 0.01673 0.00000 0.02867 0.02867 1.82011 A1 1.87717 0.00233 0.00000 0.00979 0.00953 1.88670 A2 1.87855 0.00253 0.00000 0.01907 0.01907 1.89761 A3 1.94416 -0.00286 0.00000 -0.01827 -0.01840 1.92576 A4 1.87744 0.00207 0.00000 0.01395 0.01392 1.89136 A5 1.94091 -0.00248 0.00000 -0.01716 -0.01731 1.92360 A6 1.94242 -0.00117 0.00000 -0.00479 -0.00481 1.93762 A7 1.92471 -0.00132 0.00000 -0.02056 -0.02064 1.90407 A8 1.92308 -0.00133 0.00000 -0.01240 -0.01252 1.91056 A9 1.90658 -0.00284 0.00000 -0.00879 -0.00869 1.89789 A10 1.88148 -0.00053 0.00000 -0.01326 -0.01393 1.86756 A11 1.92359 0.00321 0.00000 0.02747 0.02735 1.95095 A12 1.90423 0.00293 0.00000 0.02819 0.02811 1.93234 A13 1.88815 -0.00299 0.00000 -0.01844 -0.01844 1.86971 D1 1.05963 0.00146 0.00000 0.00248 0.00231 1.06194 D2 3.13458 -0.00085 0.00000 -0.03447 -0.03442 3.10016 D3 -1.05695 0.00016 0.00000 -0.01291 -0.01299 -1.06994 D4 -3.12981 0.00081 0.00000 -0.00901 -0.00905 -3.13886 D5 -1.05486 -0.00150 0.00000 -0.04597 -0.04578 -1.10064 D6 1.03680 -0.00049 0.00000 -0.02440 -0.02436 1.01244 D7 -1.03689 0.00098 0.00000 -0.00611 -0.00620 -1.04309 D8 1.03806 -0.00134 0.00000 -0.04306 -0.04294 0.99512 D9 3.12972 -0.00033 0.00000 -0.02150 -0.02151 3.10821 D10 2.44346 0.00078 0.00000 0.00000 0.00000 2.44346 D11 0.32620 0.00222 0.00000 0.01376 0.01408 0.34028 D12 -1.73649 -0.00079 0.00000 -0.00331 -0.00357 -1.74006 Item Value Threshold Converged? Maximum Force 0.016728 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.058978 0.001800 NO RMS Displacement 0.024555 0.001200 NO Predicted change in Energy=-1.001703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748752 1.101814 1.220516 2 1 0 -1.670273 0.603932 2.199776 3 1 0 -0.843666 1.711882 1.073318 4 1 0 -2.622837 1.774445 1.234299 5 6 0 -1.872258 0.072090 0.114091 6 1 0 -2.787620 -0.527654 0.278258 7 1 0 -1.993219 0.588173 -0.858787 8 8 0 -0.701557 -0.739912 0.111697 9 1 0 -0.984790 -1.645447 -0.054029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101361 0.000000 3 H 1.101377 1.783183 0.000000 4 H 1.103017 1.791543 1.787535 0.000000 5 C 1.516496 2.161883 2.160333 2.171692 0.000000 6 H 2.149945 2.494230 3.070277 2.498165 1.106585 7 H 2.155712 3.075606 2.513409 2.486900 1.107911 8 O 2.391245 2.665409 2.637462 3.357610 1.424744 9 H 3.123387 3.257182 3.544360 4.004829 1.940567 6 7 8 9 6 H 0.000000 7 H 1.780173 0.000000 8 O 2.103439 2.091421 0.000000 9 H 2.147108 2.579462 0.963161 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216894 -0.231094 0.025048 2 1 0 1.254688 -0.856459 0.930855 3 1 0 1.296651 -0.893223 -0.851455 4 1 0 2.085673 0.448512 0.027449 5 6 0 -0.083130 0.548226 -0.023525 6 1 0 -0.142778 1.208392 0.862564 7 1 0 -0.087552 1.203667 -0.916745 8 8 0 -1.168198 -0.373938 -0.069745 9 1 0 -1.863684 -0.022177 0.496155 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6042185 9.3027482 8.1659385 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5535624548 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.089884010 A.U. after 10 cycles Convg = 0.5252D-08 -V/T = 2.0014 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1737471557D-01 E2= -0.5668230023D-01 alpha-beta T2 = 0.1115418023D+00 E2= -0.3684496573D+00 beta-beta T2 = 0.1737471557D-01 E2= -0.5668230023D-01 ANorm= 0.1070649912D+01 E2 = -0.4818142578D+00 EUMP2 = -0.15457169826755D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570942 0.002479219 0.001937335 2 1 0.000130292 -0.000271232 0.000186346 3 1 0.000513088 0.000066073 -0.000050009 4 1 -0.000006260 -0.000043514 -0.000337127 5 6 -0.001920410 -0.000101715 -0.000065413 6 1 0.000272961 -0.001174743 -0.000429850 7 1 0.000378250 -0.001054990 -0.000927410 8 8 0.000472539 0.000698350 0.001510592 9 1 -0.000411402 -0.000597448 -0.001824464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479219 RMS 0.000963069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002879932 RMS 0.000785120 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.05D-01 RLast= 1.18D-01 DXMaxT set to 3.55D-01 Eigenvalues --- 0.00361 0.04319 0.05547 0.05647 0.06144 Eigenvalues --- 0.11851 0.12067 0.15469 0.16000 0.16000 Eigenvalues --- 0.16035 0.21926 0.30273 0.32226 0.32270 Eigenvalues --- 0.32304 0.32313 0.33952 0.42815 0.55664 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.94591188D-05. Quartic linear search produced a step of -0.07759. Iteration 1 RMS(Cart)= 0.00877609 RMS(Int)= 0.00004549 Iteration 2 RMS(Cart)= 0.00004537 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08127 0.00030 0.00166 -0.00162 0.00004 2.08131 R2 2.08130 0.00046 0.00169 -0.00118 0.00051 2.08181 R3 2.08440 -0.00003 0.00141 -0.00217 -0.00076 2.08364 R4 2.86576 0.00288 0.00205 0.00599 0.00804 2.87380 R5 2.09114 0.00035 0.00102 -0.00052 0.00050 2.09164 R6 2.09365 0.00028 0.00071 -0.00025 0.00046 2.09411 R7 2.69238 -0.00001 -0.00117 0.00172 0.00055 2.69293 R8 1.82011 0.00100 -0.00222 0.00488 0.00265 1.82276 A1 1.88670 0.00005 -0.00074 0.00073 0.00001 1.88671 A2 1.89761 0.00031 -0.00148 0.00466 0.00318 1.90079 A3 1.92576 -0.00012 0.00143 -0.00282 -0.00138 1.92438 A4 1.89136 0.00022 -0.00108 0.00278 0.00170 1.89306 A5 1.92360 -0.00011 0.00134 -0.00298 -0.00163 1.92197 A6 1.93762 -0.00032 0.00037 -0.00211 -0.00173 1.93588 A7 1.90407 0.00151 0.00160 0.00514 0.00672 1.91079 A8 1.91056 0.00068 0.00097 0.00960 0.01056 1.92112 A9 1.89789 0.00001 0.00067 -0.00147 -0.00079 1.89710 A10 1.86756 -0.00039 0.00108 -0.00217 -0.00113 1.86642 A11 1.95095 -0.00082 -0.00212 -0.00536 -0.00748 1.94347 A12 1.93234 -0.00093 -0.00218 -0.00522 -0.00740 1.92494 A13 1.86971 -0.00055 0.00143 -0.00529 -0.00386 1.86585 D1 1.06194 -0.00027 -0.00018 -0.01927 -0.01946 1.04249 D2 3.10016 0.00050 0.00267 -0.01351 -0.01083 3.08933 D3 -1.06994 -0.00021 0.00101 -0.01496 -0.01394 -1.08389 D4 -3.13886 -0.00036 0.00070 -0.02202 -0.02133 3.12299 D5 -1.10064 0.00041 0.00355 -0.01626 -0.01271 -1.11335 D6 1.01244 -0.00030 0.00189 -0.01771 -0.01582 0.99662 D7 -1.04309 -0.00037 0.00048 -0.02186 -0.02140 -1.06449 D8 0.99512 0.00040 0.00333 -0.01611 -0.01277 0.98235 D9 3.10821 -0.00031 0.00167 -0.01755 -0.01588 3.09233 D10 2.44346 0.00133 0.00000 0.00000 0.00000 2.44346 D11 0.34028 -0.00005 -0.00109 -0.00206 -0.00315 0.33713 D12 -1.74006 0.00161 0.00028 0.00770 0.00796 -1.73210 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.019132 0.001800 NO RMS Displacement 0.008774 0.001200 NO Predicted change in Energy=-4.630560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748863 1.105146 1.224284 2 1 0 -1.678516 0.605838 2.203461 3 1 0 -0.837293 1.706831 1.080623 4 1 0 -2.617824 1.783838 1.230915 5 6 0 -1.874617 0.072882 0.114644 6 1 0 -2.782877 -0.537778 0.279783 7 1 0 -1.999259 0.578989 -0.863274 8 8 0 -0.700632 -0.734846 0.106976 9 1 0 -0.985093 -1.641577 -0.058274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101383 0.000000 3 H 1.101646 1.783426 0.000000 4 H 1.102615 1.793274 1.788522 0.000000 5 C 1.520751 2.164637 2.163086 2.173888 0.000000 6 H 2.158811 2.495598 3.076510 2.514318 1.106849 7 H 2.167357 3.083579 2.530005 2.493975 1.108153 8 O 2.394313 2.673750 2.632194 3.358963 1.425035 9 H 3.126145 3.262997 3.539881 4.007653 1.939206 6 7 8 9 6 H 0.000000 7 H 1.779833 0.000000 8 O 2.098677 2.086619 0.000000 9 H 2.136511 2.570500 0.964565 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220615 -0.229542 0.025027 2 1 0 1.264668 -0.843539 0.938325 3 1 0 1.292890 -0.902878 -0.843890 4 1 0 2.086656 0.452761 0.011086 5 6 0 -0.084822 0.549016 -0.023612 6 1 0 -0.155213 1.207394 0.863347 7 1 0 -0.102714 1.206163 -0.915711 8 8 0 -1.167289 -0.376645 -0.069909 9 1 0 -1.862730 -0.023588 0.497628 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5166901 9.2845526 8.1475063 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4788324202 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.089860687 A.U. after 9 cycles Convg = 0.3822D-08 -V/T = 2.0015 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1738175695D-01 E2= -0.5667378961D-01 alpha-beta T2 = 0.1116412451D+00 E2= -0.3685357432D+00 beta-beta T2 = 0.1738175695D-01 E2= -0.5667378961D-01 ANorm= 0.1070702928D+01 E2 = -0.4818833224D+00 EUMP2 = -0.15457174400906D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255630 0.000662868 -0.000578056 2 1 0.000031206 -0.000202868 0.000093673 3 1 0.000245152 -0.000019597 -0.000193006 4 1 -0.000152533 0.000113519 -0.000034812 5 6 -0.001115179 -0.000208234 0.000466428 6 1 -0.000101963 -0.000120818 0.000092279 7 1 0.000015164 0.000077232 -0.000020919 8 8 0.000462429 -0.000953082 0.001661485 9 1 0.000360095 0.000650981 -0.001487072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661485 RMS 0.000584274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001429943 RMS 0.000402201 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.88D-01 RLast= 5.37D-02 DXMaxT set to 3.55D-01 Eigenvalues --- 0.00353 0.04300 0.05512 0.05629 0.06000 Eigenvalues --- 0.11862 0.11882 0.15202 0.16000 0.16001 Eigenvalues --- 0.16514 0.21834 0.31399 0.32223 0.32287 Eigenvalues --- 0.32312 0.32337 0.32933 0.43800 0.58141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.40962491D-06. Quartic linear search produced a step of -0.00661. Iteration 1 RMS(Cart)= 0.00171757 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08131 0.00018 0.00000 0.00051 0.00051 2.08182 R2 2.08181 0.00022 0.00000 0.00066 0.00066 2.08247 R3 2.08364 0.00019 0.00001 0.00051 0.00051 2.08415 R4 2.87380 -0.00011 -0.00005 0.00005 0.00000 2.87380 R5 2.09164 0.00016 0.00000 0.00051 0.00051 2.09215 R6 2.09411 0.00005 0.00000 0.00017 0.00017 2.09427 R7 2.69293 0.00085 0.00000 0.00202 0.00202 2.69494 R8 1.82276 -0.00046 -0.00002 -0.00058 -0.00060 1.82216 A1 1.88671 0.00017 0.00000 0.00056 0.00056 1.88728 A2 1.90079 0.00010 -0.00002 0.00127 0.00125 1.90204 A3 1.92438 -0.00015 0.00001 -0.00105 -0.00104 1.92334 A4 1.89306 0.00014 -0.00001 0.00103 0.00102 1.89408 A5 1.92197 -0.00030 0.00001 -0.00225 -0.00224 1.91973 A6 1.93588 0.00006 0.00001 0.00051 0.00052 1.93640 A7 1.91079 0.00064 -0.00004 0.00035 0.00030 1.91110 A8 1.92112 -0.00062 -0.00007 0.00050 0.00043 1.92155 A9 1.89710 -0.00018 0.00001 -0.00112 -0.00111 1.89599 A10 1.86642 0.00003 0.00001 0.00072 0.00072 1.86715 A11 1.94347 0.00002 0.00005 -0.00049 -0.00044 1.94303 A12 1.92494 0.00011 0.00005 0.00008 0.00013 1.92507 A13 1.86585 0.00013 0.00003 0.00057 0.00060 1.86645 D1 1.04249 0.00012 0.00013 -0.00238 -0.00225 1.04023 D2 3.08933 0.00018 0.00007 -0.00101 -0.00094 3.08839 D3 -1.08389 -0.00019 0.00009 -0.00130 -0.00121 -1.08510 D4 3.12299 0.00005 0.00014 -0.00376 -0.00362 3.11938 D5 -1.11335 0.00011 0.00008 -0.00239 -0.00230 -1.11565 D6 0.99662 -0.00026 0.00010 -0.00268 -0.00257 0.99405 D7 -1.06449 0.00006 0.00014 -0.00362 -0.00347 -1.06796 D8 0.98235 0.00012 0.00008 -0.00224 -0.00216 0.98020 D9 3.09233 -0.00025 0.00010 -0.00253 -0.00243 3.08990 D10 2.44346 0.00143 0.00000 0.00000 0.00000 2.44346 D11 0.33713 0.00074 0.00002 0.00060 0.00062 0.33775 D12 -1.73210 0.00061 -0.00005 -0.00004 -0.00009 -1.73219 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.004796 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-2.200370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749417 1.105295 1.224448 2 1 0 -1.679793 0.604600 2.203272 3 1 0 -0.835804 1.704292 1.079863 4 1 0 -2.617259 1.785862 1.230614 5 6 0 -1.875624 0.073341 0.114571 6 1 0 -2.783289 -0.538515 0.280363 7 1 0 -2.000600 0.579337 -0.863463 8 8 0 -0.700078 -0.734006 0.107261 9 1 0 -0.983107 -1.640883 -0.057788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101653 0.000000 3 H 1.101994 1.784289 0.000000 4 H 1.102886 1.794516 1.789681 0.000000 5 C 1.520752 2.164084 2.161716 2.174466 0.000000 6 H 2.159236 2.494393 3.076050 2.516600 1.107118 7 H 2.167741 3.083573 2.529583 2.494219 1.108242 8 O 2.394212 2.673007 2.628626 3.359648 1.426103 9 H 3.126157 3.261895 3.536403 4.009116 1.940325 6 7 8 9 6 H 0.000000 7 H 1.780599 0.000000 8 O 2.099511 2.087710 0.000000 9 H 2.137806 2.571728 0.964247 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220494 -0.230076 0.025072 2 1 0 1.263395 -0.843023 0.939454 3 1 0 1.288712 -0.904738 -0.843588 4 1 0 2.087851 0.450940 0.008745 5 6 0 -0.084124 0.549856 -0.023530 6 1 0 -0.154664 1.207693 0.864156 7 1 0 -0.101853 1.207117 -0.915660 8 8 0 -1.167342 -0.376564 -0.069953 9 1 0 -1.862926 -0.024155 0.497270 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4700214 9.2860619 8.1467453 Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4632303634 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 5139848. SCF Done: E(RHF) = -154.089831765 A.U. after 8 cycles Convg = 0.3604D-08 -V/T = 2.0015 S**2 = 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 69 NOA= 10 NOB= 10 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1738534782D-01 E2= -0.5667406365D-01 alpha-beta T2 = 0.1116756034D+00 E2= -0.3685666413D+00 beta-beta T2 = 0.1738534782D-01 E2= -0.5667406365D-01 ANorm= 0.1070722326D+01 E2 = -0.4819147686D+00 EUMP2 = -0.15457174653380D+03 DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883431. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440161 0.000636556 -0.000656210 2 1 0.000005349 0.000008383 -0.000029302 3 1 -0.000003844 -0.000030184 -0.000020326 4 1 0.000027739 -0.000012155 0.000011787 5 6 -0.000825013 -0.000730738 0.000522656 6 1 0.000040483 -0.000008581 0.000000958 7 1 0.000050057 -0.000012160 0.000049503 8 8 0.000106810 -0.000213604 0.001675440 9 1 0.000158258 0.000362482 -0.001554506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675440 RMS 0.000543125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001446288 RMS 0.000354250 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.15D+00 RLast= 8.55D-03 DXMaxT set to 3.55D-01 Eigenvalues --- 0.00356 0.04360 0.05082 0.05602 0.05865 Eigenvalues --- 0.11582 0.11882 0.14740 0.15944 0.16012 Eigenvalues --- 0.17153 0.21183 0.31413 0.32204 0.32230 Eigenvalues --- 0.32298 0.32361 0.35126 0.41862 0.56252 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81958979D-07. Quartic linear search produced a step of 0.17099. Iteration 1 RMS(Cart)= 0.00054487 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08182 -0.00003 0.00009 -0.00017 -0.00009 2.08174 R2 2.08247 -0.00002 0.00011 -0.00014 -0.00003 2.08244 R3 2.08415 -0.00003 0.00009 -0.00018 -0.00009 2.08406 R4 2.87380 -0.00006 0.00000 -0.00015 -0.00015 2.87366 R5 2.09215 -0.00003 0.00009 -0.00016 -0.00007 2.09208 R6 2.09427 -0.00005 0.00003 -0.00022 -0.00019 2.09409 R7 2.69494 0.00013 0.00035 0.00017 0.00052 2.69546 R8 1.82216 -0.00012 -0.00010 -0.00013 -0.00023 1.82193 A1 1.88728 0.00002 0.00010 -0.00007 0.00002 1.88730 A2 1.90204 0.00000 0.00021 0.00001 0.00022 1.90227 A3 1.92334 -0.00001 -0.00018 0.00003 -0.00015 1.92319 A4 1.89408 0.00001 0.00017 0.00003 0.00020 1.89429 A5 1.91973 -0.00005 -0.00038 -0.00024 -0.00062 1.91911 A6 1.93640 0.00003 0.00009 0.00023 0.00032 1.93672 A7 1.91110 0.00066 0.00005 0.00046 0.00051 1.91161 A8 1.92155 -0.00061 0.00007 0.00006 0.00013 1.92169 A9 1.89599 -0.00009 -0.00019 -0.00056 -0.00075 1.89523 A10 1.86715 0.00001 0.00012 0.00039 0.00051 1.86766 A11 1.94303 0.00000 -0.00007 -0.00003 -0.00011 1.94293 A12 1.92507 0.00004 0.00002 -0.00028 -0.00026 1.92481 A13 1.86645 -0.00006 0.00010 -0.00056 -0.00046 1.86599 D1 1.04023 0.00011 -0.00039 0.00008 -0.00031 1.03992 D2 3.08839 0.00015 -0.00016 0.00085 0.00069 3.08908 D3 -1.08510 -0.00023 -0.00021 0.00019 -0.00002 -1.08512 D4 3.11938 0.00010 -0.00062 -0.00014 -0.00076 3.11862 D5 -1.11565 0.00014 -0.00039 0.00064 0.00025 -1.11540 D6 0.99405 -0.00025 -0.00044 -0.00003 -0.00047 0.99358 D7 -1.06796 0.00010 -0.00059 -0.00011 -0.00070 -1.06866 D8 0.98020 0.00014 -0.00037 0.00067 0.00030 0.98050 D9 3.08990 -0.00025 -0.00042 0.00000 -0.00041 3.08948 D10 2.44346 0.00145 0.00000 0.00000 0.00000 2.44346 D11 0.33775 0.00069 0.00011 -0.00018 -0.00008 0.33768 D12 -1.73219 0.00066 -0.00002 -0.00046 -0.00048 -1.73266 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.944112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1017 -DE/DX = 0.0 ! ! R2 R(1,3) 1.102 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1029 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5208 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.1071 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1082 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.4261 -DE/DX = 0.0001 ! ! R8 R(8,9) 0.9642 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.1329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9791 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1991 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5229 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9924 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 110.9476 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.4978 -DE/DX = 0.0007 ! ! A8 A(1,5,7) 110.097 -DE/DX = -0.0006 ! ! A9 A(1,5,8) 108.6322 -DE/DX = -0.0001 ! ! A10 A(6,5,7) 106.9797 -DE/DX = 0.0 ! ! A11 A(6,5,8) 111.3276 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.2984 -DE/DX = 0.0 ! ! A13 A(5,8,9) 106.9396 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) 59.601 -DE/DX = 0.0001 ! ! D2 D(2,1,5,7) 176.9516 -DE/DX = 0.0002 ! ! D3 D(2,1,5,8) -62.1714 -DE/DX = -0.0002 ! ! D4 D(3,1,5,6) 178.7273 -DE/DX = 0.0001 ! ! D5 D(3,1,5,7) -63.9221 -DE/DX = 0.0001 ! ! D6 D(3,1,5,8) 56.9549 -DE/DX = -0.0003 ! ! D7 D(4,1,5,6) -61.1896 -DE/DX = 0.0001 ! ! D8 D(4,1,5,7) 56.1611 -DE/DX = 0.0001 ! ! D9 D(4,1,5,8) 177.0381 -DE/DX = -0.0002 ! ! D10 D(1,5,8,9) 140.0001 -DE/DX = 0.0014 ! ! D11 D(6,5,8,9) 19.3518 -DE/DX = 0.0007 ! ! D12 D(7,5,8,9) -99.2472 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749417 1.105295 1.224448 2 1 0 -1.679793 0.604600 2.203272 3 1 0 -0.835804 1.704292 1.079863 4 1 0 -2.617259 1.785862 1.230614 5 6 0 -1.875624 0.073341 0.114571 6 1 0 -2.783289 -0.538515 0.280363 7 1 0 -2.000600 0.579337 -0.863463 8 8 0 -0.700078 -0.734006 0.107261 9 1 0 -0.983107 -1.640883 -0.057788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101653 0.000000 3 H 1.101994 1.784289 0.000000 4 H 1.102886 1.794516 1.789681 0.000000 5 C 1.520752 2.164084 2.161716 2.174466 0.000000 6 H 2.159236 2.494393 3.076050 2.516600 1.107118 7 H 2.167741 3.083573 2.529583 2.494219 1.108242 8 O 2.394212 2.673007 2.628626 3.359648 1.426103 9 H 3.126157 3.261895 3.536403 4.009116 1.940325 6 7 8 9 6 H 0.000000 7 H 1.780599 0.000000 8 O 2.099511 2.087710 0.000000 9 H 2.137806 2.571728 0.964247 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220494 -0.230076 0.025072 2 1 0 1.263395 -0.843023 0.939454 3 1 0 1.288712 -0.904738 -0.843588 4 1 0 2.087851 0.450940 0.008745 5 6 0 -0.084124 0.549856 -0.023530 6 1 0 -0.154664 1.207693 0.864156 7 1 0 -0.101853 1.207117 -0.915660 8 8 0 -1.167342 -0.376564 -0.069953 9 1 0 -1.862926 -0.024155 0.497270 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4700214 9.2860619 8.1467453 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54929 -11.27985 -11.22124 -1.35026 -1.00590 Alpha occ. eigenvalues -- -0.82877 -0.69240 -0.63175 -0.56244 -0.53969 Alpha occ. eigenvalues -- -0.51739 -0.47768 -0.43416 Alpha virt. eigenvalues -- 0.17819 0.21429 0.24152 0.25467 0.26780 Alpha virt. eigenvalues -- 0.29036 0.38164 0.39791 0.60124 0.61575 Alpha virt. eigenvalues -- 0.67188 0.73865 0.74986 0.82228 0.84532 Alpha virt. eigenvalues -- 0.86766 0.88659 0.89223 0.89912 0.92863 Alpha virt. eigenvalues -- 1.12916 1.14116 1.17684 1.26712 1.33222 Alpha virt. eigenvalues -- 1.41937 1.46206 1.46966 1.54852 1.65488 Alpha virt. eigenvalues -- 1.68556 1.75481 1.84990 1.86645 1.89927 Alpha virt. eigenvalues -- 1.91876 1.92739 1.96129 1.97215 1.99288 Alpha virt. eigenvalues -- 2.08637 2.16926 2.24837 2.27405 2.31608 Alpha virt. eigenvalues -- 2.46369 2.50529 2.51760 2.53690 2.73591 Alpha virt. eigenvalues -- 2.74535 2.81236 2.85570 2.91121 3.31260 Alpha virt. eigenvalues -- 3.40152 3.46921 3.60454 4.10397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.564658 0.399403 0.406021 0.393639 0.426751 -0.032374 2 H 0.399403 0.636721 -0.026988 -0.021833 -0.027948 -0.009282 3 H 0.406021 -0.026988 0.625538 -0.022962 -0.027548 0.008254 4 H 0.393639 -0.021833 -0.022962 0.651747 -0.026069 -0.001721 5 C 0.426751 -0.027948 -0.027548 -0.026069 4.419818 0.406798 6 H -0.032374 -0.009282 0.008254 -0.001721 0.406798 0.697707 7 H -0.043222 0.008230 -0.008186 -0.000384 0.407760 -0.043453 8 O -0.050840 0.004624 0.001075 0.003101 0.309913 -0.027114 9 H 0.005666 0.000332 -0.000457 -0.000420 -0.035673 -0.013816 7 8 9 1 C -0.043222 -0.050840 0.005666 2 H 0.008230 0.004624 0.000332 3 H -0.008186 0.001075 -0.000457 4 H -0.000384 0.003101 -0.000420 5 C 0.407760 0.309913 -0.035673 6 H -0.043453 -0.027114 -0.013816 7 H 0.683482 -0.030384 0.003324 8 O -0.030384 7.818641 0.357562 9 H 0.003324 0.357562 0.518129 Mulliken atomic charges: 1 1 C -0.069701 2 H 0.036741 3 H 0.045253 4 H 0.024901 5 C 0.146197 6 H 0.015002 7 H 0.022833 8 O -0.386578 9 H 0.165351 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037195 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.184032 6 H 0.000000 7 H 0.000000 8 O -0.221227 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 194.6237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0113 Y= 1.4568 Z= 0.9941 Tot= 1.7637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2481 YY= -20.5253 ZZ= -19.3926 XY= -1.4204 XZ= -2.2045 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1406 YY= -1.1367 ZZ= -0.0039 XY= -1.4204 XZ= -2.2045 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6326 YYY= -0.6654 ZZZ= 0.5302 XYY= -0.9942 XXY= 1.8585 XXZ= 4.1012 XZZ= -2.7164 YZZ= -0.4332 YYZ= -0.0074 XYZ= 0.1363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.5679 YYYY= -57.2148 ZZZZ= -33.2070 XXXY= 1.9625 XXXZ= -8.7162 YYYX= 1.4689 YYYZ= 0.2569 ZZZX= -1.5610 ZZZY= -0.0122 XXYY= -36.0469 XXZZ= -30.8546 YYZZ= -13.7492 XXYZ= -0.0301 YYXZ= -0.4187 ZZXY= -0.4558 N-N= 8.146323036345D+01 E-N=-5.247866220980D+02 KE= 1.538621629370D+02 Test job not archived. 1\1\GINC-ELF45\FOpt\RMP2-FC\CC-pVDZ\C2H6O1\CJWU\26-Feb-2009\0\\# MP2/c c-pvdz opt=modredundant maxdisk=30GB test\\Generated with COMPARE prog ram by Chuanjie Wu\\0,1\C,-1.7494172767,1.1052951659,1.2244483444\H,-1 .6797928431,0.6045997181,2.203272085\H,-0.8358043754,1.7042924477,1.07 98629708\H,-2.6172585806,1.7858622999,1.2306136328\C,-1.875624103,0.07 33411873,0.1145705952\H,-2.7832891163,-0.5385154528,0.2803626462\H,-2. 0006003711,0.5793367747,-0.8634632982\O,-0.7000784089,-0.7340059707,0. 1072607833\H,-0.9831069248,-1.64088317,-0.0577877595\\Version=EM64M-G0 3RevE.01\State=1-A\HF=-154.0898318\MP2=-154.5717465\RMSD=3.604e-09\RMS F=5.431e-04\Thermal=0.\Dipole=-0.561664,-0.2769941,-0.0717208\PG=C01 [ X(C2H6O1)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 18:40:00 2009.