Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxo le_OPT1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14551 -0.29412 0. C 0.77744 1.1537 0. C -0.29837 1.95926 -0.00029 H -1.5395 -0.81981 0.90285 H 1.82723 1.45019 0.00028 H -0.30973 3.05006 -0.00001 H -1.53971 -0.82138 -0.9019 O -1.57828 1.17938 -0.00113 O 0.39021 -0.29412 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1166 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5357 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5357 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.344 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4987 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4988 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.8319 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.6643 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.6623 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.6696 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.673 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.3677 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.4035 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 111.8518 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 120.7447 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 127.4219 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 111.8196 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 120.7585 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.9874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.9736 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 120.1962 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -120.3261 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.057 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -120.2106 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 120.3109 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0439 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0188 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9795 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.9769 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0248 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0132 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9828 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0519 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 -0.294118 0.000000 2 6 0 0.777442 1.153702 0.000000 3 6 0 -0.298374 1.959259 -0.000288 4 1 0 -1.539500 -0.819811 0.902846 5 1 0 1.827229 1.450190 0.000282 6 1 0 -0.309731 3.050055 -0.000006 7 1 0 -1.539713 -0.821377 -0.901902 8 8 0 -1.578281 1.179378 -0.001130 9 8 0 0.390214 -0.294118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.446708 1.090852 2.185713 4.159614 0.000000 6 H 3.447031 2.185887 1.090855 4.159728 2.669488 7 H 1.116613 3.175464 3.175810 1.804749 4.160559 8 O 1.535735 2.355863 1.498792 2.194410 3.416261 9 O 1.535725 1.498709 2.356239 2.194375 2.260005 6 7 8 9 6 H 0.000000 7 H 4.161040 0.000000 8 O 2.260233 2.194515 0.000000 9 O 3.416638 2.194549 2.458895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.250086 -0.000700 0.000289 2 6 0 -1.060904 0.672542 -0.000035 3 6 0 -1.061937 -0.671445 0.000187 4 1 0 1.907007 -0.001148 0.903154 5 1 0 -1.926943 1.335818 -0.000031 6 1 0 -1.928784 -1.333669 0.000694 7 1 0 1.908442 -0.001065 -0.901594 8 8 0 0.329051 -1.229592 -0.000402 9 8 0 0.330550 1.229302 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8445776 7.6876117 3.9831013 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 114.2959568319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.574744688887E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.89D-01 Max=3.40D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.05D-02 Max=2.93D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.11D-03 Max=4.25D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.01D-03 Max=5.03D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.00D-04 Max=4.16D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.18D-05 Max=6.23D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.05D-06 Max=4.70D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.20D-07 Max=6.81D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-08 Max=5.46D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-10 Max=3.70D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10560 -1.02485 -0.96795 -0.87576 -0.77228 Alpha occ. eigenvalues -- -0.64915 -0.59375 -0.57754 -0.57118 -0.50843 Alpha occ. eigenvalues -- -0.48885 -0.45956 -0.44012 -0.33408 Alpha virt. eigenvalues -- 0.02067 0.03615 0.05139 0.08326 0.12897 Alpha virt. eigenvalues -- 0.16720 0.17260 0.17457 0.18610 0.19227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017253 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869231 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813445 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813411 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.869167 0.000000 0.000000 8 O 0.000000 6.399211 0.000000 9 O 0.000000 0.000000 6.399099 Mulliken charges: 1 1 C 0.198110 2 C -0.017293 3 C -0.017253 4 H 0.130769 5 H 0.186555 6 H 0.186589 7 H 0.130833 8 O -0.399211 9 O -0.399099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459712 2 C 0.169262 3 C 0.169336 8 O -0.399211 9 O -0.399099 APT charges: 1 1 C 0.413285 2 C 0.088825 3 C 0.088773 4 H 0.089797 5 H 0.232093 6 H 0.232168 7 H 0.089926 8 O -0.617448 9 O -0.617416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.593009 2 C 0.320918 3 C 0.320941 8 O -0.617448 9 O -0.617416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6659 Y= 0.0005 Z= 0.0024 Tot= 0.6659 N-N= 1.142959568319D+02 E-N=-1.950546902118D+02 KE=-1.491398388919D+01 Exact polarizability: 39.193 0.011 47.802 -0.002 -0.002 10.850 Approx polarizability: 30.558 0.011 39.587 -0.002 -0.001 6.420 Calling FoFJK, ICntrl= 100127 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 0.023079573 0.030839441 -0.000023739 2 6 -0.026574474 -0.038848324 0.000009598 3 6 -0.029803431 -0.036594312 -0.000030342 4 1 0.011125792 0.014862528 -0.004064431 5 1 -0.008701641 -0.018853632 -0.000000933 6 1 -0.015635931 -0.013682980 -0.000019891 7 1 0.011146692 0.014896204 0.004054207 8 8 0.066984144 -0.013220350 0.000086528 9 8 -0.031620723 0.060601425 -0.000010998 ------------------------------------------------------------------- Cartesian Forces: Max 0.066984144 RMS 0.024979437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070098026 RMS 0.022399297 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00236 0.00935 0.02141 0.02706 0.05289 Eigenvalues --- 0.05915 0.06183 0.07708 0.07754 0.08241 Eigenvalues --- 0.12667 0.17824 0.19330 0.21882 0.23004 Eigenvalues --- 0.24459 0.24966 0.25954 0.26607 0.29482 Eigenvalues --- 0.66494 RFO step: Lambda=-5.64793604D-02 EMin= 2.36343573D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.07359957 RMS(Int)= 0.00129482 Iteration 2 RMS(Cart)= 0.00132808 RMS(Int)= 0.00016175 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00016174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01421 0.00000 -0.02238 -0.02238 2.08762 R2 2.11009 -0.01424 0.00000 -0.02246 -0.02246 2.08763 R3 2.90212 -0.05581 0.00000 -0.10749 -0.10726 2.79486 R4 2.90210 -0.05578 0.00000 -0.10744 -0.10722 2.79488 R5 2.53977 -0.01393 0.00000 0.00320 0.00292 2.54269 R6 2.06141 -0.01350 0.00000 -0.02774 -0.02774 2.03367 R7 2.83215 -0.07010 0.00000 -0.14488 -0.14498 2.68717 R8 2.06142 -0.01352 0.00000 -0.02775 -0.02775 2.03367 R9 2.83231 -0.07008 0.00000 -0.14498 -0.14509 2.68722 A1 1.88202 0.01283 0.00000 0.05628 0.05636 1.93838 A2 1.93146 -0.00572 0.00000 -0.01629 -0.01644 1.91501 A3 1.93142 -0.00572 0.00000 -0.01631 -0.01646 1.91496 A4 1.93155 -0.00573 0.00000 -0.01635 -0.01650 1.91505 A5 1.93161 -0.00573 0.00000 -0.01635 -0.01650 1.91511 A6 1.85647 0.00953 0.00000 0.00699 0.00739 1.86385 A7 2.22361 0.01693 0.00000 0.07168 0.07186 2.29547 A8 1.95218 -0.00132 0.00000 -0.01070 -0.01106 1.94112 A9 2.10739 -0.01560 0.00000 -0.06098 -0.06080 2.04659 A10 2.22393 0.01687 0.00000 0.07151 0.07169 2.29562 A11 1.95162 -0.00122 0.00000 -0.01033 -0.01070 1.94092 A12 2.10763 -0.01565 0.00000 -0.06117 -0.06099 2.04664 A13 1.83238 -0.00352 0.00000 0.00696 0.00711 1.83949 A14 1.83214 -0.00347 0.00000 0.00709 0.00725 1.83939 D1 2.09782 -0.00431 0.00000 -0.02451 -0.02438 2.07344 D2 -2.10009 0.00432 0.00000 0.02469 0.02456 -2.07552 D3 -0.00099 0.00000 0.00000 0.00005 0.00005 -0.00095 D4 -2.09807 0.00431 0.00000 0.02454 0.02441 -2.07366 D5 2.09982 -0.00432 0.00000 -0.02465 -0.02452 2.07530 D6 0.00077 0.00001 0.00000 -0.00001 -0.00001 0.00076 D7 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D8 3.14123 0.00000 0.00000 0.00003 0.00003 3.14126 D9 3.14119 0.00001 0.00000 0.00008 0.00008 3.14127 D10 -0.00043 0.00001 0.00000 0.00010 0.00010 -0.00034 D11 -0.00023 -0.00001 0.00000 -0.00006 -0.00005 -0.00028 D12 3.14129 0.00000 0.00000 0.00002 0.00001 3.14130 D13 0.00091 -0.00001 0.00000 -0.00010 -0.00010 0.00081 D14 -3.14071 -0.00001 0.00000 -0.00008 -0.00008 -3.14080 Item Value Threshold Converged? Maximum Force 0.070098 0.000450 NO RMS Force 0.022399 0.000300 NO Maximum Displacement 0.215008 0.001800 NO RMS Displacement 0.073770 0.001200 NO Predicted change in Energy=-2.830986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108970 -0.245235 0.000017 2 6 0 0.752429 1.118908 0.000028 3 6 0 -0.324715 1.925267 -0.000292 4 1 0 -1.483553 -0.745064 0.911206 5 1 0 1.806394 1.336413 0.000295 6 1 0 -0.413091 2.997802 -0.000108 7 1 0 -1.483736 -0.746485 -0.910324 8 8 0 -1.530988 1.172252 -0.001016 9 8 0 0.370008 -0.250695 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307746 0.000000 3 C 2.307841 1.345531 0.000000 4 H 1.104721 3.050287 3.050312 0.000000 5 H 3.316769 1.076174 2.210967 3.998257 0.000000 6 H 3.316856 2.211036 1.076170 3.998179 2.772422 7 H 1.104727 3.051042 3.051187 1.821530 3.999080 8 O 1.478975 2.284040 1.422015 2.123793 3.341417 9 O 1.478988 1.421991 2.284174 2.123769 2.140588 6 7 8 9 6 H 0.000000 7 H 3.999307 0.000000 8 O 2.140638 2.123823 0.000000 9 O 3.341553 2.123877 2.374566 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.194133 -0.000352 0.000267 2 6 0 -1.013179 0.673044 -0.000008 3 6 0 -1.013664 -0.672487 0.000154 4 1 0 1.818728 -0.000575 0.911469 5 1 0 -1.818670 1.386721 -0.000013 6 1 0 -1.819560 -1.385701 0.000578 7 1 0 1.820011 -0.000523 -0.910061 8 8 0 0.311869 -1.187355 -0.000358 9 8 0 0.312599 1.187211 -0.000198 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4380544 8.2172625 4.2810225 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.3566164508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxole_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000003 -0.000145 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.844285587282E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.57D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.32D-02 Max=3.08D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.53D-03 Max=4.02D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.09D-03 Max=5.70D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.23D-04 Max=5.24D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.37D-05 Max=6.63D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.20D-06 Max=6.19D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.42D-07 Max=7.96D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.07D-08 Max=4.90D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=8.62D-10 Max=3.92D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 31.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.003325933 0.004440257 -0.000007752 2 6 -0.005613450 -0.008557269 0.000006933 3 6 -0.006640445 -0.007857427 -0.000013123 4 1 0.004952076 0.006616363 -0.000198605 5 1 -0.003015817 -0.008806744 0.000000612 6 1 -0.007597038 -0.005381072 -0.000013179 7 1 0.004964302 0.006631079 0.000191147 8 8 0.019554143 -0.004578244 0.000038420 9 8 -0.009929702 0.017493056 -0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.019554143 RMS 0.007096161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019685766 RMS 0.007044582 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -2.70D-02 DEPred=-2.83D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1189D-01 Trust test= 9.52D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00953 0.02375 0.02727 0.05566 Eigenvalues --- 0.06967 0.07453 0.08182 0.08517 0.08907 Eigenvalues --- 0.17073 0.22933 0.24289 0.24603 0.25207 Eigenvalues --- 0.26991 0.28536 0.30143 0.32305 0.39675 Eigenvalues --- 0.68145 RFO step: Lambda=-9.61124543D-04 EMin= 4.59650803D-03 Quintic linear search produced a step of 0.38782. Iteration 1 RMS(Cart)= 0.04472981 RMS(Int)= 0.00121614 Iteration 2 RMS(Cart)= 0.00120056 RMS(Int)= 0.00015831 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00015831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08762 -0.00484 -0.00868 -0.00381 -0.01249 2.07513 R2 2.08763 -0.00485 -0.00871 -0.00380 -0.01251 2.07512 R3 2.79486 -0.01721 -0.04160 0.00202 -0.03942 2.75544 R4 2.79488 -0.01720 -0.04158 0.00199 -0.03943 2.75545 R5 2.54269 -0.00171 0.00113 -0.00109 -0.00016 2.54252 R6 2.03367 -0.00473 -0.01076 -0.00348 -0.01424 2.01944 R7 2.68717 -0.01969 -0.05622 0.01502 -0.04128 2.64589 R8 2.03367 -0.00474 -0.01076 -0.00347 -0.01424 2.01943 R9 2.68722 -0.01968 -0.05627 0.01502 -0.04132 2.64589 A1 1.93838 0.00673 0.02186 0.04849 0.07046 2.00884 A2 1.91501 -0.00234 -0.00638 -0.01056 -0.01724 1.89777 A3 1.91496 -0.00234 -0.00638 -0.01053 -0.01721 1.89775 A4 1.91505 -0.00235 -0.00640 -0.01057 -0.01727 1.89778 A5 1.91511 -0.00235 -0.00640 -0.01061 -0.01731 1.89780 A6 1.86385 0.00244 0.00287 -0.00867 -0.00572 1.85814 A7 2.29547 0.00892 0.02787 0.04195 0.06993 2.36540 A8 1.94112 -0.00154 -0.00429 -0.00421 -0.00872 1.93240 A9 2.04659 -0.00738 -0.02358 -0.03774 -0.06121 1.98538 A10 2.29562 0.00890 0.02780 0.04191 0.06982 2.36544 A11 1.94092 -0.00150 -0.00415 -0.00418 -0.00854 1.93238 A12 2.04664 -0.00740 -0.02365 -0.03773 -0.06127 1.98537 A13 1.83949 0.00028 0.00276 0.00852 0.01145 1.85094 A14 1.83939 0.00031 0.00281 0.00855 0.01153 1.85092 D1 2.07344 -0.00266 -0.00945 -0.02269 -0.03190 2.04155 D2 -2.07552 0.00267 0.00953 0.02397 0.03325 -2.04228 D3 -0.00095 0.00000 0.00002 0.00059 0.00061 -0.00034 D4 -2.07366 0.00266 0.00947 0.02282 0.03204 -2.04162 D5 2.07530 -0.00267 -0.00951 -0.02384 -0.03310 2.04220 D6 0.00076 0.00000 0.00000 -0.00048 -0.00048 0.00028 D7 -0.00032 0.00000 0.00000 0.00018 0.00018 -0.00014 D8 3.14126 0.00000 0.00001 0.00020 0.00020 3.14146 D9 3.14127 0.00001 0.00003 0.00018 0.00021 3.14148 D10 -0.00034 0.00001 0.00004 0.00019 0.00023 -0.00011 D11 -0.00028 0.00000 -0.00002 0.00019 0.00017 -0.00011 D12 3.14130 0.00000 0.00000 0.00019 0.00019 3.14150 D13 0.00081 -0.00001 -0.00004 -0.00049 -0.00053 0.00028 D14 -3.14080 -0.00001 -0.00003 -0.00047 -0.00051 -3.14131 Item Value Threshold Converged? Maximum Force 0.019686 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.152885 0.001800 NO RMS Displacement 0.044729 0.001200 NO Predicted change in Energy=-3.571948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098271 -0.230917 0.000096 2 6 0 0.748070 1.113129 0.000042 3 6 0 -0.329047 1.919378 -0.000322 4 1 0 -1.451413 -0.702216 0.926931 5 1 0 1.807182 1.255510 0.000206 6 1 0 -0.490943 2.975681 -0.000469 7 1 0 -1.451300 -0.703039 -0.926355 8 8 0 -1.510352 1.167758 -0.000550 9 8 0 0.359851 -0.232120 0.000223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283733 0.000000 3 C 2.283741 1.345444 0.000000 4 H 1.098114 2.998721 2.998709 0.000000 5 H 3.263606 1.068640 2.237006 3.912793 0.000000 6 H 3.263605 2.237019 1.068637 3.912735 2.870604 7 H 1.098108 2.998984 2.999010 1.853286 3.913072 8 O 1.458116 2.259083 1.400147 2.088180 3.318694 9 O 1.458122 1.400146 2.259098 2.088170 2.075527 6 7 8 9 6 H 0.000000 7 H 3.913122 0.000000 8 O 2.075519 2.088177 0.000000 9 O 3.318710 2.088200 2.336090 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.179930 -0.000040 0.000096 2 6 0 -1.002450 0.672752 0.000002 3 6 0 -1.002502 -0.672691 0.000051 4 1 0 1.768926 -0.000068 0.926885 5 1 0 -1.751073 1.435350 -0.000012 6 1 0 -1.751157 -1.435254 0.000195 7 1 0 1.769375 -0.000054 -0.926401 8 8 0 0.307090 -1.168051 -0.000125 9 8 0 0.307168 1.168038 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7038716 8.3687034 4.3949318 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1257907106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxole_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000020 -0.000134 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.879240702627E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.60D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.39D-02 Max=3.13D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.75D-03 Max=4.01D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.97D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.44D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.85D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.24D-06 Max=6.56D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.48D-07 Max=8.22D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=5.00D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-10 Max=4.31D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002082420 -0.002784804 -0.000000404 2 6 0.001539454 0.001842638 0.000001447 3 6 0.001332292 0.001989347 -0.000002671 4 1 0.000755259 0.001009625 0.000629848 5 1 0.000118047 -0.001538268 0.000001021 6 1 -0.001507656 -0.000319511 -0.000003646 7 1 0.000758474 0.001011954 -0.000631930 8 8 -0.000836878 -0.000321377 0.000007062 9 8 -0.000076572 -0.000889605 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784804 RMS 0.001121024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001822403 RMS 0.000772026 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -3.50D-03 DEPred=-3.57D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6407D-01 Trust test= 9.79D-01 RLast= 1.88D-01 DXMaxT set to 5.64D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00933 0.02414 0.02721 0.05665 Eigenvalues --- 0.07490 0.07843 0.08322 0.08835 0.09268 Eigenvalues --- 0.18582 0.24016 0.25027 0.25581 0.27039 Eigenvalues --- 0.27895 0.30403 0.33123 0.35161 0.43659 Eigenvalues --- 0.69176 RFO step: Lambda=-1.59644235D-04 EMin= 5.45782456D-03 Quintic linear search produced a step of 0.08471. Iteration 1 RMS(Cart)= 0.00958885 RMS(Int)= 0.00009865 Iteration 2 RMS(Cart)= 0.00009220 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07513 -0.00014 -0.00106 -0.00011 -0.00117 2.07396 R2 2.07512 -0.00015 -0.00106 -0.00010 -0.00116 2.07396 R3 2.75544 0.00027 -0.00334 0.00427 0.00094 2.75638 R4 2.75545 0.00026 -0.00334 0.00426 0.00093 2.75638 R5 2.54252 0.00164 -0.00001 0.00017 0.00014 2.54266 R6 2.01944 -0.00009 -0.00121 0.00059 -0.00061 2.01882 R7 2.64589 0.00133 -0.00350 0.00842 0.00492 2.65081 R8 2.01943 -0.00009 -0.00121 0.00060 -0.00061 2.01882 R9 2.64589 0.00133 -0.00350 0.00842 0.00492 2.65081 A1 2.00884 0.00140 0.00597 0.01761 0.02359 2.03244 A2 1.89777 -0.00031 -0.00146 -0.00385 -0.00537 1.89241 A3 1.89775 -0.00031 -0.00146 -0.00384 -0.00535 1.89240 A4 1.89778 -0.00031 -0.00146 -0.00385 -0.00537 1.89241 A5 1.89780 -0.00031 -0.00147 -0.00387 -0.00539 1.89241 A6 1.85814 -0.00029 -0.00048 -0.00372 -0.00423 1.85391 A7 2.36540 0.00182 0.00592 0.01359 0.01952 2.38493 A8 1.93240 -0.00053 -0.00074 -0.00110 -0.00185 1.93055 A9 1.98538 -0.00129 -0.00519 -0.01250 -0.01768 1.96770 A10 2.36544 0.00182 0.00591 0.01357 0.01949 2.38493 A11 1.93238 -0.00053 -0.00072 -0.00109 -0.00182 1.93055 A12 1.98537 -0.00129 -0.00519 -0.01248 -0.01767 1.96770 A13 1.85094 0.00067 0.00097 0.00295 0.00394 1.85488 A14 1.85092 0.00068 0.00098 0.00296 0.00396 1.85488 D1 2.04155 -0.00066 -0.00270 -0.00819 -0.01085 2.03069 D2 -2.04228 0.00067 0.00282 0.00866 0.01144 -2.03084 D3 -0.00034 0.00000 0.00005 0.00022 0.00027 -0.00007 D4 -2.04162 0.00067 0.00271 0.00825 0.01092 -2.03070 D5 2.04220 -0.00067 -0.00280 -0.00861 -0.01137 2.03083 D6 0.00028 0.00000 -0.00004 -0.00017 -0.00021 0.00007 D7 -0.00014 0.00000 0.00002 0.00010 0.00012 -0.00002 D8 3.14146 0.00000 0.00002 0.00009 0.00011 3.14157 D9 3.14148 0.00000 0.00002 0.00009 0.00011 3.14159 D10 -0.00011 0.00000 0.00002 0.00008 0.00010 -0.00001 D11 -0.00011 0.00000 0.00001 0.00006 0.00008 -0.00004 D12 3.14150 0.00000 0.00002 0.00005 0.00007 3.14156 D13 0.00028 0.00000 -0.00004 -0.00019 -0.00023 0.00005 D14 -3.14131 0.00000 -0.00004 -0.00019 -0.00024 -3.14154 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.034682 0.001800 NO RMS Displacement 0.009574 0.001200 NO Predicted change in Energy=-1.070104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099741 -0.232881 0.000129 2 6 0 0.750291 1.116038 0.000042 3 6 0 -0.326890 1.922323 -0.000336 4 1 0 -1.446173 -0.695265 0.933232 5 1 0 1.811659 1.237687 0.000175 6 1 0 -0.509296 2.974951 -0.000624 7 1 0 -1.445938 -0.695835 -0.932778 8 8 0 -1.509009 1.167140 -0.000351 9 8 0 0.358873 -0.230995 0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289586 0.000000 3 C 2.289586 1.345516 0.000000 4 H 1.097495 2.996017 2.996016 0.000000 5 H 3.261720 1.068316 2.245466 3.901328 0.000000 6 H 3.261720 2.245466 1.068316 3.901322 2.899124 7 H 1.097493 2.996074 2.996075 1.866009 3.901390 8 O 1.458616 2.259878 1.402749 2.084245 3.321416 9 O 1.458616 1.402749 2.259878 2.084244 2.065820 6 7 8 9 6 H 0.000000 7 H 3.901395 0.000000 8 O 2.065819 2.084244 0.000000 9 O 3.321417 2.084245 2.333187 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.183138 0.000000 0.000021 2 6 0 -1.005377 0.672758 0.000005 3 6 0 -1.005378 -0.672758 0.000008 4 1 0 1.761016 -0.000001 0.933055 5 1 0 -1.738777 1.449562 0.000006 6 1 0 -1.738777 -1.449562 0.000028 7 1 0 1.761108 0.000000 -0.932954 8 8 0 0.307570 -1.166594 -0.000024 9 8 0 0.307571 1.166594 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6860788 8.3687657 4.3922276 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1066844391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxole_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000009 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880312581442E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.22D-10 Max=4.33D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000088887 -0.000118836 -0.000000576 2 6 0.000057639 0.000092026 -0.000000468 3 6 0.000071980 0.000081243 -0.000000262 4 1 0.000015657 0.000021005 0.000033355 5 1 0.000033669 -0.000030767 0.000000153 6 1 -0.000038898 0.000023650 -0.000000413 7 1 0.000016008 0.000021303 -0.000033712 8 8 -0.000098949 0.000004045 0.000001248 9 8 0.000031780 -0.000093668 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118836 RMS 0.000051993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000110413 RMS 0.000036646 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.07D-04 DEPred=-1.07D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 9.4865D-01 1.5486D-01 Trust test= 1.00D+00 RLast= 5.16D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00541 0.00920 0.02381 0.02709 0.05656 Eigenvalues --- 0.07575 0.07805 0.08289 0.08824 0.09279 Eigenvalues --- 0.18562 0.23978 0.25100 0.25627 0.27016 Eigenvalues --- 0.27878 0.30416 0.33125 0.34831 0.43337 Eigenvalues --- 0.69006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.41716946D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02950 -0.02950 Iteration 1 RMS(Cart)= 0.00024959 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07396 0.00001 -0.00003 0.00005 0.00001 2.07398 R2 2.07396 0.00001 -0.00003 0.00005 0.00002 2.07398 R3 2.75638 0.00006 0.00003 0.00014 0.00017 2.75655 R4 2.75638 0.00006 0.00003 0.00014 0.00017 2.75655 R5 2.54266 0.00007 0.00000 0.00000 0.00001 2.54266 R6 2.01882 0.00003 -0.00002 0.00011 0.00009 2.01892 R7 2.65081 0.00011 0.00015 0.00015 0.00030 2.65111 R8 2.01882 0.00003 -0.00002 0.00011 0.00009 2.01892 R9 2.65081 0.00011 0.00015 0.00015 0.00030 2.65111 A1 2.03244 0.00004 0.00070 0.00006 0.00076 2.03320 A2 1.89241 -0.00001 -0.00016 -0.00002 -0.00018 1.89223 A3 1.89240 -0.00001 -0.00016 -0.00002 -0.00018 1.89223 A4 1.89241 -0.00001 -0.00016 -0.00002 -0.00018 1.89223 A5 1.89241 -0.00001 -0.00016 -0.00002 -0.00018 1.89223 A6 1.85391 -0.00001 -0.00012 0.00001 -0.00011 1.85380 A7 2.38493 0.00004 0.00058 -0.00009 0.00048 2.38541 A8 1.93055 -0.00001 -0.00005 0.00003 -0.00003 1.93053 A9 1.96770 -0.00003 -0.00052 0.00006 -0.00046 1.96725 A10 2.38493 0.00004 0.00058 -0.00009 0.00048 2.38541 A11 1.93055 -0.00001 -0.00005 0.00003 -0.00003 1.93053 A12 1.96770 -0.00003 -0.00052 0.00007 -0.00046 1.96725 A13 1.85488 0.00002 0.00012 -0.00003 0.00008 1.85496 A14 1.85488 0.00002 0.00012 -0.00003 0.00008 1.85496 D1 2.03069 -0.00002 -0.00032 0.00004 -0.00028 2.03041 D2 -2.03084 0.00002 0.00034 0.00009 0.00043 -2.03041 D3 -0.00007 0.00000 0.00001 0.00006 0.00007 0.00000 D4 -2.03070 0.00002 0.00032 -0.00003 0.00029 -2.03041 D5 2.03083 -0.00002 -0.00034 -0.00009 -0.00042 2.03041 D6 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00000 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D13 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 D14 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14159 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.141781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4586 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4586 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4027 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0683 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4027 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 116.45 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4269 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4268 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4269 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.427 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2211 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6462 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6126 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7411 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6463 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6126 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7411 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2768 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2768 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3502 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3584 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.004 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3505 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3581 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0038 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0012 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9988 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 179.9996 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0022 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9984 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0028 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099741 -0.232881 0.000129 2 6 0 0.750291 1.116038 0.000042 3 6 0 -0.326890 1.922323 -0.000336 4 1 0 -1.446173 -0.695265 0.933232 5 1 0 1.811659 1.237687 0.000175 6 1 0 -0.509296 2.974951 -0.000624 7 1 0 -1.445938 -0.695835 -0.932778 8 8 0 -1.509009 1.167140 -0.000351 9 8 0 0.358873 -0.230995 0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289586 0.000000 3 C 2.289586 1.345516 0.000000 4 H 1.097495 2.996017 2.996016 0.000000 5 H 3.261720 1.068316 2.245466 3.901328 0.000000 6 H 3.261720 2.245466 1.068316 3.901322 2.899124 7 H 1.097493 2.996074 2.996075 1.866009 3.901390 8 O 1.458616 2.259878 1.402749 2.084245 3.321416 9 O 1.458616 1.402749 2.259878 2.084244 2.065820 6 7 8 9 6 H 0.000000 7 H 3.901395 0.000000 8 O 2.065819 2.084244 0.000000 9 O 3.321417 2.084245 2.333187 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.183138 0.000000 0.000021 2 6 0 -1.005377 0.672758 0.000005 3 6 0 -1.005378 -0.672758 0.000008 4 1 0 1.761016 -0.000001 0.933055 5 1 0 -1.738777 1.449562 0.000006 6 1 0 -1.738777 -1.449562 0.000028 7 1 0 1.761108 0.000000 -0.932954 8 8 0 0.307570 -1.166594 -0.000024 9 8 0 0.307571 1.166594 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6860788 8.3687657 4.3922276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18436 -1.07440 -0.98209 -0.88872 -0.81686 Alpha occ. eigenvalues -- -0.66277 -0.63580 -0.58506 -0.58052 -0.50996 Alpha occ. eigenvalues -- -0.49670 -0.47088 -0.46544 -0.32460 Alpha virt. eigenvalues -- 0.02396 0.04730 0.06924 0.09756 0.14995 Alpha virt. eigenvalues -- 0.16280 0.17402 0.18068 0.19876 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028077 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867105 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867101 0.000000 0.000000 8 O 0.000000 6.393181 0.000000 9 O 0.000000 0.000000 6.393181 Mulliken charges: 1 1 C 0.198249 2 C -0.028077 3 C -0.028077 4 H 0.132895 5 H 0.189236 6 H 0.189236 7 H 0.132899 8 O -0.393181 9 O -0.393181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464043 2 C 0.161159 3 C 0.161159 8 O -0.393181 9 O -0.393181 APT charges: 1 1 C 0.360964 2 C 0.081379 3 C 0.081379 4 H 0.094012 5 H 0.236814 6 H 0.236814 7 H 0.094020 8 O -0.592689 9 O -0.592689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.548996 2 C 0.318193 3 C 0.318193 8 O -0.592689 9 O -0.592689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3959 Y= 0.0000 Z= 0.0002 Tot= 0.3959 N-N= 1.171066844391D+02 E-N=-1.997943888135D+02 KE=-1.523870866065D+01 Exact polarizability: 32.811 0.000 47.203 0.000 0.000 11.148 Approx polarizability: 25.494 0.000 38.697 0.000 0.000 6.707 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -9.6339 -9.1390 -8.8159 -0.0005 0.0372 0.0401 Low frequencies --- 215.0884 404.5414 695.4222 Diagonal vibrational polarizability: 4.3710657 5.1805619 21.6176536 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.0884 404.5414 695.4222 Red. masses -- 2.8363 2.8986 6.8734 Frc consts -- 0.0773 0.2795 1.9585 IR Inten -- 31.2649 0.0000 0.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 4 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 7 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.2515 798.0310 825.8649 Red. masses -- 1.5055 8.3750 1.1868 Frc consts -- 0.5582 3.1425 0.4769 IR Inten -- 0.0000 5.3920 81.1744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.4872 987.7817 1023.1204 Red. masses -- 2.3175 1.4898 1.0388 Frc consts -- 1.3046 0.8564 0.6407 IR Inten -- 78.9718 2.8886 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1046.1049 1047.6362 1121.4745 Red. masses -- 2.1279 6.2531 2.4438 Frc consts -- 1.3720 4.0436 1.8109 IR Inten -- 27.1796 57.9005 2.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 6 -0.03 0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 4 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 6 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 7 1 0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 8 8 -0.07 -0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 -0.24 0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.4634 1197.7497 1284.5688 Red. masses -- 3.3010 1.2763 1.1300 Frc consts -- 2.7148 1.0787 1.0986 IR Inten -- 145.8506 2.6238 3.3719 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.1803 1698.8253 2659.3040 Red. masses -- 1.6753 7.5884 1.0965 Frc consts -- 1.6866 12.9032 4.5687 IR Inten -- 27.3336 18.5389 38.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 8 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.0650 2770.9781 2784.7561 Red. masses -- 1.0398 1.0757 1.0953 Frc consts -- 4.4564 4.8665 5.0047 IR Inten -- 32.7669 236.5514 131.3698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.77398 215.65202 410.89429 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41687 0.40164 0.21079 Rotational constants (GHZ): 8.68608 8.36877 4.39223 Zero-point vibrational energy 164592.4 (Joules/Mol) 39.33852 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.46 582.04 1000.56 1141.31 1148.19 (Kelvin) 1188.23 1406.38 1421.20 1472.04 1505.11 1507.31 1613.55 1699.86 1723.29 1848.21 1880.74 2444.23 3826.14 3880.47 3986.81 4006.64 Zero-point correction= 0.062690 (Hartree/Particle) Thermal correction to Energy= 0.066967 Thermal correction to Enthalpy= 0.067911 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -0.025341 Sum of electronic and thermal Energies= -0.021064 Sum of electronic and thermal Enthalpies= -0.020120 Sum of electronic and thermal Free Energies= -0.052275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.832 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.424 Vibrational 40.245 8.870 4.512 Vibration 1 0.645 1.818 2.000 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357612D-16 -16.446588 -37.869668 Total V=0 0.244744D+13 12.388713 28.526065 Vib (Bot) 0.306467D-28 -28.513617 -65.655029 Vib (Bot) 1 0.921514D+00 -0.035498 -0.081737 Vib (Bot) 2 0.439119D+00 -0.357417 -0.822984 Vib (V=0) 0.209741D+01 0.321684 0.740704 Vib (V=0) 1 0.154842D+01 0.189889 0.437236 Vib (V=0) 2 0.116545D+01 0.066494 0.153109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485718D+05 4.686384 10.790797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088887 -0.000118836 -0.000000576 2 6 0.000057639 0.000092026 -0.000000468 3 6 0.000071980 0.000081243 -0.000000262 4 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8,-0.07391054,0.00001065,-0.03930081,-0.25162938,0.00004991,0.02102293 ,-0.10407319,0.00003101,-0.01623295,0.00413649,0.00144269,-0.01592845, -0.01333238,0.00000183,0.00332553,0.00307685,0.00000099,-0.01624537,0. 00413190,-0.00144959,0.03928106,-0.00312774,0.00000793,0.01033071,0.43 472808,-0.00002023,0.00000683,-0.04228591,0.00000390,0.00005155,-0.026 01415,-0.00000713,0.00002947,0.00872948,0.02052356,0.00542120,-0.00040 607,0.00000097,-0.00000112,0.00254621,-0.00000214,0.00000072,0.0050591 0,-0.02052128,-0.00542509,-0.00040980,-0.00001700,0.00001186,0.0042881 8,0.00003935,-0.00009542,0.04849261||0.00008889,0.00011884,0.00000058, -0.00005764,-0.00009203,0.00000047,-0.00007198,-0.00008124,0.00000026, -0.00001566,-0.00002100,-0.00003335,-0.00003367,0.00003077,-0.00000015 ,0.00003890,-0.00002365,0.00000041,-0.00001601,-0.00002130,0.00003371, 0.00009895,-0.00000404,-0.00000125,-0.00003178,0.00009367,-0.00000067| ||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:55:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxole_OPT1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0997414575,-0.2328812797,0.0001285608 C,0,0.7502913154,1.1160381898,0.0000415888 C,0,-0.3268898789,1.9223228998,-0.0003364124 H,0,-1.4461727052,-0.6952651444,0.9332316934 H,0,1.8116585259,1.2376867621,0.0001752868 H,0,-0.5092959228,2.9749514013,-0.0006241758 H,0,-1.4459379027,-0.6958349792,-0.9327775137 O,0,-1.5090085605,1.1671400998,-0.0003511265 O,0,0.3588731163,-0.2309947095,0.0003140985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4586 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4586 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0683 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4027 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0683 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4027 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.45 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4269 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4268 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4269 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.427 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2211 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6462 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.6126 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7411 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6463 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.6126 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7411 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2768 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2768 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.3502 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3584 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.004 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.3505 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3581 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0038 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0012 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9988 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.9996 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0022 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9984 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0028 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099741 -0.232881 0.000129 2 6 0 0.750291 1.116038 0.000042 3 6 0 -0.326890 1.922323 -0.000336 4 1 0 -1.446173 -0.695265 0.933232 5 1 0 1.811659 1.237687 0.000175 6 1 0 -0.509296 2.974951 -0.000624 7 1 0 -1.445938 -0.695835 -0.932778 8 8 0 -1.509009 1.167140 -0.000351 9 8 0 0.358873 -0.230995 0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289586 0.000000 3 C 2.289586 1.345516 0.000000 4 H 1.097495 2.996017 2.996016 0.000000 5 H 3.261720 1.068316 2.245466 3.901328 0.000000 6 H 3.261720 2.245466 1.068316 3.901322 2.899124 7 H 1.097493 2.996074 2.996075 1.866009 3.901390 8 O 1.458616 2.259878 1.402749 2.084245 3.321416 9 O 1.458616 1.402749 2.259878 2.084244 2.065820 6 7 8 9 6 H 0.000000 7 H 3.901395 0.000000 8 O 2.065819 2.084244 0.000000 9 O 3.321417 2.084245 2.333187 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 1.183138 0.000000 0.000021 2 6 0 -1.005377 0.672758 0.000005 3 6 0 -1.005378 -0.672758 0.000008 4 1 0 1.761016 -0.000001 0.933055 5 1 0 -1.738777 1.449562 0.000006 6 1 0 -1.738777 -1.449562 0.000028 7 1 0 1.761108 0.000000 -0.932954 8 8 0 0.307570 -1.166594 -0.000024 9 8 0 0.307571 1.166594 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6860788 8.3687657 4.3922276 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1066844391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Dioxole_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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. SCF Done: E(RPM6) = -0.880312581439E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.22D-10 Max=4.33D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18436 -1.07440 -0.98209 -0.88872 -0.81686 Alpha occ. eigenvalues -- -0.66277 -0.63580 -0.58506 -0.58052 -0.50996 Alpha occ. eigenvalues -- -0.49670 -0.47088 -0.46544 -0.32460 Alpha virt. eigenvalues -- 0.02396 0.04730 0.06924 0.09756 0.14995 Alpha virt. eigenvalues -- 0.16280 0.17402 0.18068 0.19876 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028077 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867105 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867101 0.000000 0.000000 8 O 0.000000 6.393181 0.000000 9 O 0.000000 0.000000 6.393181 Mulliken charges: 1 1 C 0.198249 2 C -0.028077 3 C -0.028077 4 H 0.132895 5 H 0.189236 6 H 0.189236 7 H 0.132899 8 O -0.393181 9 O -0.393181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464043 2 C 0.161159 3 C 0.161159 8 O -0.393181 9 O -0.393181 APT charges: 1 1 C 0.360964 2 C 0.081379 3 C 0.081379 4 H 0.094012 5 H 0.236814 6 H 0.236814 7 H 0.094020 8 O -0.592689 9 O -0.592689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.548996 2 C 0.318193 3 C 0.318193 8 O -0.592689 9 O -0.592689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3959 Y= 0.0000 Z= 0.0002 Tot= 0.3959 N-N= 1.171066844391D+02 E-N=-1.997943888154D+02 KE=-1.523870866196D+01 Exact polarizability: 32.811 0.000 47.203 0.000 0.000 11.148 Approx polarizability: 25.494 0.000 38.697 0.000 0.000 6.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.6338 -9.1390 -8.8158 -0.0005 0.0372 0.0401 Low frequencies --- 215.0884 404.5414 695.4222 Diagonal vibrational polarizability: 4.3710656 5.1805619 21.6176520 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.0884 404.5414 695.4222 Red. masses -- 2.8363 2.8986 6.8734 Frc consts -- 0.0773 0.2795 1.9585 IR Inten -- 31.2649 0.0000 0.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 4 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 7 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.2515 798.0310 825.8649 Red. masses -- 1.5055 8.3750 1.1868 Frc consts -- 0.5582 3.1425 0.4769 IR Inten -- 0.0000 5.3920 81.1744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.4873 987.7817 1023.1204 Red. masses -- 2.3175 1.4898 1.0388 Frc consts -- 1.3046 0.8564 0.6407 IR Inten -- 78.9718 2.8886 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1046.1049 1047.6362 1121.4745 Red. masses -- 2.1279 6.2531 2.4438 Frc consts -- 1.3720 4.0436 1.8109 IR Inten -- 27.1796 57.9005 2.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 6 -0.03 0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 4 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 6 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 7 1 0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 8 8 -0.07 -0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 -0.24 0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.4634 1197.7497 1284.5688 Red. masses -- 3.3010 1.2763 1.1300 Frc consts -- 2.7148 1.0787 1.0986 IR Inten -- 145.8506 2.6238 3.3719 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.1803 1698.8253 2659.3040 Red. masses -- 1.6753 7.5884 1.0965 Frc consts -- 1.6866 12.9032 4.5687 IR Inten -- 27.3336 18.5389 38.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 8 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.0650 2770.9781 2784.7561 Red. masses -- 1.0398 1.0757 1.0953 Frc consts -- 4.4564 4.8665 5.0047 IR Inten -- 32.7669 236.5514 131.3698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.77398 215.65202 410.89429 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41687 0.40164 0.21079 Rotational constants (GHZ): 8.68608 8.36877 4.39223 Zero-point vibrational energy 164592.4 (Joules/Mol) 39.33852 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.46 582.04 1000.56 1141.31 1148.19 (Kelvin) 1188.23 1406.38 1421.20 1472.04 1505.11 1507.31 1613.55 1699.86 1723.29 1848.21 1880.74 2444.23 3826.14 3880.47 3986.81 4006.64 Zero-point correction= 0.062690 (Hartree/Particle) Thermal correction to Energy= 0.066967 Thermal correction to Enthalpy= 0.067911 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -0.025341 Sum of electronic and thermal Energies= -0.021064 Sum of electronic and thermal Enthalpies= -0.020120 Sum of electronic and thermal Free Energies= -0.052275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.832 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.424 Vibrational 40.245 8.870 4.512 Vibration 1 0.645 1.818 2.000 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357612D-16 -16.446588 -37.869669 Total V=0 0.244744D+13 12.388713 28.526065 Vib (Bot) 0.306466D-28 -28.513617 -65.655029 Vib (Bot) 1 0.921514D+00 -0.035498 -0.081737 Vib (Bot) 2 0.439119D+00 -0.357417 -0.822984 Vib (V=0) 0.209741D+01 0.321684 0.740704 Vib (V=0) 1 0.154842D+01 0.189889 0.437236 Vib (V=0) 2 0.116545D+01 0.066494 0.153109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485718D+05 4.686384 10.790797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088887 -0.000118836 -0.000000575 2 6 0.000057639 0.000092027 -0.000000467 3 6 0.000071980 0.000081243 -0.000000263 4 1 0.000015657 0.000021005 0.000033355 5 1 0.000033669 -0.000030768 0.000000153 6 1 -0.000038898 0.000023650 -0.000000412 7 1 0.000016008 0.000021303 -0.000033712 8 8 -0.000098950 0.000004045 0.000001249 9 8 0.000031781 -0.000093668 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118836 RMS 0.000051993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110413 RMS 0.000036646 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00920 0.02381 0.02709 0.05656 Eigenvalues --- 0.07575 0.07805 0.08289 0.08824 0.09279 Eigenvalues --- 0.18562 0.23978 0.25100 0.25627 0.27016 Eigenvalues --- 0.27878 0.30416 0.33125 0.34831 0.43337 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 48.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025022 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07396 0.00001 0.00000 0.00001 0.00001 2.07398 R2 2.07396 0.00001 0.00000 0.00002 0.00002 2.07398 R3 2.75638 0.00006 0.00000 0.00017 0.00017 2.75655 R4 2.75638 0.00006 0.00000 0.00017 0.00017 2.75655 R5 2.54266 0.00007 0.00000 0.00001 0.00001 2.54266 R6 2.01882 0.00003 0.00000 0.00009 0.00009 2.01892 R7 2.65081 0.00011 0.00000 0.00030 0.00030 2.65111 R8 2.01882 0.00003 0.00000 0.00009 0.00009 2.01892 R9 2.65081 0.00011 0.00000 0.00030 0.00030 2.65111 A1 2.03244 0.00004 0.00000 0.00076 0.00076 2.03320 A2 1.89241 -0.00001 0.00000 -0.00018 -0.00018 1.89223 A3 1.89240 -0.00001 0.00000 -0.00018 -0.00018 1.89223 A4 1.89241 -0.00001 0.00000 -0.00018 -0.00018 1.89223 A5 1.89241 -0.00001 0.00000 -0.00018 -0.00018 1.89223 A6 1.85391 -0.00001 0.00000 -0.00011 -0.00011 1.85380 A7 2.38493 0.00004 0.00000 0.00049 0.00049 2.38541 A8 1.93055 -0.00001 0.00000 -0.00003 -0.00003 1.93053 A9 1.96770 -0.00003 0.00000 -0.00046 -0.00046 1.96725 A10 2.38493 0.00004 0.00000 0.00048 0.00048 2.38541 A11 1.93055 -0.00001 0.00000 -0.00003 -0.00003 1.93053 A12 1.96770 -0.00003 0.00000 -0.00046 -0.00046 1.96725 A13 1.85488 0.00002 0.00000 0.00008 0.00008 1.85496 A14 1.85488 0.00002 0.00000 0.00008 0.00008 1.85496 D1 2.03069 -0.00002 0.00000 -0.00028 -0.00028 2.03041 D2 -2.03084 0.00002 0.00000 0.00043 0.00043 -2.03041 D3 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D4 -2.03070 0.00002 0.00000 0.00029 0.00029 -2.03041 D5 2.03083 -0.00002 0.00000 -0.00042 -0.00042 2.03041 D6 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.141805D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4586 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4586 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4027 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0683 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4027 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 116.45 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4269 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4268 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4269 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.427 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2211 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6462 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6126 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7411 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6463 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6126 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7411 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2768 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2768 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3502 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3584 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.004 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3505 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3581 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0038 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0012 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9988 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 179.9996 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0022 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9984 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0028 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RPM6|ZDO|C3H4O2|SMW415|09-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.0997414575,-0.2328812797,0.0001285608|C,0.7 502913154,1.1160381898,0.0000415888|C,-0.3268898789,1.9223228998,-0.00 03364124|H,-1.4461727052,-0.6952651444,0.9332316934|H,1.8116585259,1.2 376867621,0.0001752868|H,-0.5092959228,2.9749514013,-0.0006241758|H,-1 .4459379027,-0.6958349792,-0.9327775137|O,-1.5090085605,1.1671400998,- 0.0003511265|O,0.3588731163,-0.2309947095,0.0003140985||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0880313|RMSD=8.445e-010|RMSF=5.199e-005|Zer oPoint=0.0626899|Thermal=0.0669668|Dipole=0.0933327,0.1246914,0.000040 8|DipoleDeriv=0.4337278,0.0791708,-0.0000051,0.0791708,0.480238,-0.000 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:55:50 2018.