Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9252. 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 19-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents \dioxole_OPT_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64087 -1.09898 -0.01439 C 0.28209 0.34884 -0.01439 C -0.79373 1.1544 -0.01467 H -2.03486 -1.62467 0.88846 H 1.33187 0.64533 -0.0141 H -0.80509 2.2452 -0.01439 H -2.03507 -1.62624 -0.91629 O -2.07364 0.37452 -0.01552 O -0.10514 -1.09898 -0.01439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 estimate D2E/DX2 ! ! R2 R(1,7) 1.1166 estimate D2E/DX2 ! ! R3 R(1,8) 1.5357 estimate D2E/DX2 ! ! R4 R(1,9) 1.5357 estimate D2E/DX2 ! ! R5 R(2,3) 1.344 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,9) 1.4987 estimate D2E/DX2 ! ! R8 R(3,6) 1.0909 estimate D2E/DX2 ! ! R9 R(3,8) 1.4988 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8319 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.6643 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.6623 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.6696 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.673 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.3677 estimate D2E/DX2 ! ! A7 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A8 A(3,2,9) 111.8518 estimate D2E/DX2 ! ! A9 A(5,2,9) 120.7447 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A11 A(2,3,8) 111.8196 estimate D2E/DX2 ! ! A12 A(6,3,8) 120.7585 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.9874 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.9736 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 120.1962 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -120.3261 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.057 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -120.2106 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 120.3109 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0439 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0188 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9795 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9769 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0248 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0132 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9828 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0519 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.640867 -1.098977 -0.014386 2 6 0 0.282086 0.348843 -0.014386 3 6 0 -0.793730 1.154400 -0.014674 4 1 0 -2.034856 -1.624670 0.888460 5 1 0 1.331873 0.645331 -0.014104 6 1 0 -0.805087 2.245196 -0.014392 7 1 0 -2.035069 -1.626236 -0.916288 8 8 0 -2.073637 0.374519 -0.015516 9 8 0 -0.105142 -1.098977 -0.014386 --------------------------------------------------------------------- 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=888130. 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 ********************************************************************** 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 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023079573 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 -- first step. ITU= 0 Eigenvalues --- 0.00263 0.01436 0.01753 0.02304 0.06865 Eigenvalues --- 0.09481 0.11351 0.11699 0.16000 0.16000 Eigenvalues --- 0.22472 0.23352 0.28113 0.28647 0.31686 Eigenvalues --- 0.31910 0.31915 0.32303 0.34714 0.34714 Eigenvalues --- 0.53739 RFO step: Lambda=-5.38777145D-02 EMin= 2.63176556D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.07490650 RMS(Int)= 0.00094902 Iteration 2 RMS(Cart)= 0.00092540 RMS(Int)= 0.00016001 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00016001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01421 0.00000 -0.02851 -0.02851 2.08149 R2 2.11009 -0.01424 0.00000 -0.02858 -0.02858 2.08151 R3 2.90212 -0.05581 0.00000 -0.12041 -0.12019 2.78193 R4 2.90210 -0.05578 0.00000 -0.12036 -0.12014 2.78196 R5 2.53977 -0.01393 0.00000 -0.01786 -0.01814 2.52163 R6 2.06141 -0.01350 0.00000 -0.02519 -0.02519 2.03622 R7 2.83215 -0.07010 0.00000 -0.13901 -0.13911 2.69304 R8 2.06142 -0.01352 0.00000 -0.02523 -0.02523 2.03619 R9 2.83231 -0.07008 0.00000 -0.13901 -0.13911 2.69319 A1 1.88202 0.01283 0.00000 0.05974 0.05981 1.94183 A2 1.93146 -0.00572 0.00000 -0.02147 -0.02148 1.90998 A3 1.93142 -0.00572 0.00000 -0.02147 -0.02147 1.90995 A4 1.93155 -0.00573 0.00000 -0.02156 -0.02156 1.90999 A5 1.93161 -0.00573 0.00000 -0.02154 -0.02154 1.91007 A6 1.85647 0.00953 0.00000 0.02401 0.02454 1.88101 A7 2.22361 0.01693 0.00000 0.05981 0.06000 2.28361 A8 1.95218 -0.00132 0.00000 -0.00579 -0.00617 1.94601 A9 2.10739 -0.01560 0.00000 -0.05401 -0.05382 2.05357 A10 2.22393 0.01687 0.00000 0.05966 0.05985 2.28378 A11 1.95162 -0.00122 0.00000 -0.00551 -0.00589 1.94573 A12 2.10763 -0.01565 0.00000 -0.05415 -0.05396 2.05368 A13 1.83238 -0.00352 0.00000 -0.00642 -0.00631 1.82607 A14 1.83214 -0.00347 0.00000 -0.00629 -0.00617 1.82597 D1 2.09782 -0.00431 0.00000 -0.02332 -0.02328 2.07454 D2 -2.10009 0.00432 0.00000 0.02347 0.02343 -2.07665 D3 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D4 -2.09807 0.00431 0.00000 0.02337 0.02333 -2.07474 D5 2.09982 -0.00432 0.00000 -0.02344 -0.02340 2.07643 D6 0.00077 0.00001 0.00000 0.00004 0.00004 0.00080 D7 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D8 3.14123 0.00000 0.00000 0.00001 0.00001 3.14125 D9 3.14119 0.00001 0.00000 0.00009 0.00009 3.14128 D10 -0.00043 0.00001 0.00000 0.00010 0.00010 -0.00033 D11 -0.00023 -0.00001 0.00000 -0.00008 -0.00008 -0.00031 D12 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D13 0.00091 -0.00001 0.00000 -0.00008 -0.00008 0.00082 D14 -3.14071 -0.00001 0.00000 -0.00007 -0.00007 -3.14078 Item Value Threshold Converged? Maximum Force 0.070098 0.000450 NO RMS Force 0.022399 0.000300 NO Maximum Displacement 0.195770 0.001800 NO RMS Displacement 0.074939 0.001200 NO Predicted change in Energy=-2.771425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600443 -1.044920 -0.014367 2 6 0 0.248177 0.311480 -0.014355 3 6 0 -0.820026 1.111190 -0.014677 4 1 0 -1.972985 -1.542017 0.895224 5 1 0 1.300809 0.541734 -0.014085 6 1 0 -0.895766 2.186028 -0.014480 7 1 0 -1.973178 -1.543453 -0.923108 8 8 0 -2.032612 0.362349 -0.015421 9 8 0 -0.128402 -1.062961 -0.014405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292862 0.000000 3 C 2.293002 1.334389 0.000000 4 H 1.101476 3.032547 3.032613 0.000000 5 H 3.306771 1.077521 2.195956 3.985798 0.000000 6 H 3.306901 2.196028 1.077504 3.985760 2.743838 7 H 1.101488 3.033319 3.033502 1.818333 3.986643 8 O 1.472133 2.281356 1.425176 2.111739 3.338244 9 O 1.472151 1.425096 2.281508 2.111730 2.148882 6 7 8 9 6 H 0.000000 7 H 3.986910 0.000000 8 O 2.149006 2.111755 0.000000 9 O 3.338380 2.111827 2.378555 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 1.183711 -0.000379 0.000281 2 6 0 -1.009724 0.667498 -0.000005 3 6 0 -1.010286 -0.666891 0.000155 4 1 0 1.804889 -0.000625 0.909889 5 1 0 -1.824601 1.372500 -0.000011 6 1 0 -1.825620 -1.371338 0.000584 7 1 0 1.806203 -0.000576 -0.908444 8 8 0 0.315667 -1.189361 -0.000367 9 8 0 0.316448 1.189194 -0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5018336 8.2323674 4.3010766 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 116.5049825482 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000130 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.841188750341E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9945 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011672 -0.001347865 -0.000011618 2 6 0.007364569 -0.016764480 0.000009531 3 6 -0.018190882 0.002250575 -0.000017559 4 1 0.003778627 0.005047839 0.001307113 5 1 -0.002625586 -0.009919692 0.000001038 6 1 -0.008778665 -0.005318476 -0.000013855 7 1 0.003790673 0.005059811 -0.001309282 8 8 0.021977564 -0.000073260 0.000038799 9 8 -0.006304628 0.021065547 -0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.021977564 RMS 0.008464353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019940297 RMS 0.006906040 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 Update second derivatives using D2CorX and points 1 2 DE= -2.66D-02 DEPred=-2.77D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1077D-01 Trust test= 9.61D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01426 0.01845 0.02373 0.06898 Eigenvalues --- 0.09467 0.11432 0.11793 0.15221 0.16000 Eigenvalues --- 0.22492 0.23452 0.28638 0.29082 0.31641 Eigenvalues --- 0.31869 0.31913 0.34640 0.34714 0.35326 Eigenvalues --- 0.57666 RFO step: Lambda=-2.62618829D-03 EMin= 2.62268232D-03 Quartic linear search produced a step of 0.31779. Iteration 1 RMS(Cart)= 0.04077475 RMS(Int)= 0.00100903 Iteration 2 RMS(Cart)= 0.00103819 RMS(Int)= 0.00015858 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08149 -0.00248 -0.00906 0.00423 -0.00483 2.07665 R2 2.08151 -0.00249 -0.00908 0.00420 -0.00489 2.07663 R3 2.78193 -0.01164 -0.03820 0.00832 -0.02969 2.75224 R4 2.78196 -0.01164 -0.03818 0.00831 -0.02967 2.75229 R5 2.52163 0.01253 -0.00576 0.03804 0.03204 2.55367 R6 2.03622 -0.00468 -0.00801 -0.00523 -0.01323 2.02299 R7 2.69304 -0.01992 -0.04421 -0.00976 -0.05405 2.63899 R8 2.03619 -0.00469 -0.00802 -0.00522 -0.01324 2.02295 R9 2.69319 -0.01994 -0.04421 -0.00985 -0.05414 2.63905 A1 1.94183 0.00591 0.01901 0.03253 0.05157 1.99340 A2 1.90998 -0.00138 -0.00683 -0.00197 -0.00908 1.90090 A3 1.90995 -0.00138 -0.00682 -0.00200 -0.00911 1.90083 A4 1.90999 -0.00138 -0.00685 -0.00197 -0.00911 1.90088 A5 1.91007 -0.00139 -0.00685 -0.00201 -0.00914 1.90092 A6 1.88101 -0.00058 0.00780 -0.02649 -0.01850 1.86251 A7 2.28361 0.01107 0.01907 0.04491 0.06411 2.34772 A8 1.94601 -0.00356 -0.00196 -0.01222 -0.01445 1.93156 A9 2.05357 -0.00752 -0.01710 -0.03269 -0.04966 2.00391 A10 2.28378 0.01105 0.01902 0.04485 0.06400 2.34778 A11 1.94573 -0.00350 -0.00187 -0.01206 -0.01420 1.93152 A12 2.05368 -0.00755 -0.01715 -0.03279 -0.04980 2.00388 A13 1.82607 0.00381 -0.00200 0.02536 0.02353 1.84960 A14 1.82597 0.00383 -0.00196 0.02541 0.02363 1.84959 D1 2.07454 -0.00277 -0.00740 -0.01799 -0.02521 2.04933 D2 -2.07665 0.00278 0.00745 0.01976 0.02702 -2.04963 D3 -0.00098 0.00000 0.00000 0.00087 0.00088 -0.00010 D4 -2.07474 0.00277 0.00741 0.01815 0.02538 -2.04936 D5 2.07643 -0.00278 -0.00743 -0.01956 -0.02681 2.04962 D6 0.00080 0.00000 0.00001 -0.00070 -0.00069 0.00012 D7 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D8 3.14125 0.00000 0.00000 0.00013 0.00013 3.14138 D9 3.14128 0.00001 0.00003 0.00020 0.00022 3.14150 D10 -0.00033 0.00001 0.00003 0.00033 0.00036 0.00003 D11 -0.00031 0.00000 -0.00003 0.00024 0.00022 -0.00009 D12 3.14129 0.00000 0.00000 0.00041 0.00040 -3.14150 D13 0.00082 -0.00001 -0.00003 -0.00074 -0.00077 0.00005 D14 -3.14078 -0.00001 -0.00002 -0.00063 -0.00066 -3.14145 Item Value Threshold Converged? Maximum Force 0.019940 0.000450 NO RMS Force 0.006906 0.000300 NO Maximum Displacement 0.146299 0.001800 NO RMS Displacement 0.040758 0.001200 NO Predicted change in Energy=-3.749914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592365 -1.034077 -0.014280 2 6 0 0.252424 0.302954 -0.014287 3 6 0 -0.829409 1.112745 -0.014737 4 1 0 -1.950080 -1.511550 0.908586 5 1 0 1.310711 0.464316 -0.014254 6 1 0 -0.972877 2.173585 -0.014953 7 1 0 -1.949887 -1.512160 -0.936886 8 8 0 -2.007021 0.362072 -0.014805 9 8 0 -0.135924 -1.038457 -0.014059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278355 0.000000 3 C 2.278365 1.351342 0.000000 4 H 1.098918 2.999190 2.999226 0.000000 5 H 3.266961 1.070518 2.236197 3.922810 0.000000 6 H 3.266934 2.236207 1.070497 3.922763 2.852434 7 H 1.098903 2.999334 2.999326 1.845472 3.922908 8 O 1.456424 2.260219 1.396525 2.089581 3.319308 9 O 1.456448 1.396495 2.260220 2.089558 2.085924 6 7 8 9 6 H 0.000000 7 H 3.922910 0.000000 8 O 2.085914 2.089556 0.000000 9 O 3.319293 2.089609 2.337197 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 1.176397 0.000060 0.000029 2 6 0 -0.999499 0.675616 0.000030 3 6 0 -0.999439 -0.675726 0.000003 4 1 0 1.773097 0.000129 0.922834 5 1 0 -1.762891 1.426111 -0.000096 6 1 0 -1.762701 -1.426323 0.000100 7 1 0 1.773284 0.000070 -0.922638 8 8 0 0.307228 -1.168579 -0.000042 9 8 0 0.307079 1.168618 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7259475 8.3590371 4.3967645 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 117.1334394429 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000029 -0.000194 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.876489915703E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004091956 -0.005476148 0.000008261 2 6 -0.002110537 0.008304989 -0.000014751 3 6 0.008548548 0.000295360 0.000008385 4 1 0.001215761 0.001627969 0.000941598 5 1 -0.000905614 -0.002987126 0.000005875 6 1 -0.002609447 -0.001701940 -0.000002889 7 1 0.001220389 0.001624871 -0.000947698 8 8 -0.002207092 0.000344566 0.000001593 9 8 0.000939946 -0.002032540 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008548548 RMS 0.002936495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003746769 RMS 0.001505126 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-03 DEPred=-3.75D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.4853D-01 5.1770D-01 Trust test= 9.41D-01 RLast= 1.73D-01 DXMaxT set to 5.18D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01388 0.01943 0.02440 0.07168 Eigenvalues --- 0.09021 0.11213 0.11604 0.13795 0.16000 Eigenvalues --- 0.22516 0.23465 0.28623 0.29135 0.31617 Eigenvalues --- 0.31912 0.31990 0.34449 0.34714 0.47386 Eigenvalues --- 0.57337 RFO step: Lambda=-4.27706661D-04 EMin= 2.62704086D-03 Quartic linear search produced a step of 0.08088. Iteration 1 RMS(Cart)= 0.01047757 RMS(Int)= 0.00013497 Iteration 2 RMS(Cart)= 0.00012790 RMS(Int)= 0.00003648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07665 -0.00031 -0.00039 -0.00123 -0.00162 2.07503 R2 2.07663 -0.00031 -0.00040 -0.00122 -0.00161 2.07501 R3 2.75224 0.00093 -0.00240 0.00401 0.00163 2.75387 R4 2.75229 0.00092 -0.00240 0.00398 0.00160 2.75389 R5 2.55367 -0.00375 0.00259 -0.00915 -0.00658 2.54708 R6 2.02299 -0.00135 -0.00107 -0.00396 -0.00503 2.01796 R7 2.63899 0.00294 -0.00437 0.00940 0.00502 2.64402 R8 2.02295 -0.00134 -0.00107 -0.00393 -0.00501 2.01794 R9 2.63905 0.00293 -0.00438 0.00937 0.00498 2.64403 A1 1.99340 0.00219 0.00417 0.02320 0.02737 2.02077 A2 1.90090 -0.00021 -0.00073 -0.00461 -0.00543 1.89547 A3 1.90083 -0.00021 -0.00074 -0.00457 -0.00540 1.89544 A4 1.90088 -0.00021 -0.00074 -0.00460 -0.00542 1.89546 A5 1.90092 -0.00021 -0.00074 -0.00464 -0.00547 1.89545 A6 1.86251 -0.00161 -0.00150 -0.00669 -0.00821 1.85429 A7 2.34772 0.00280 0.00519 0.01738 0.02258 2.37030 A8 1.93156 0.00010 -0.00117 -0.00042 -0.00161 1.92995 A9 2.00391 -0.00290 -0.00402 -0.01696 -0.02097 1.98294 A10 2.34778 0.00279 0.00518 0.01736 0.02255 2.37033 A11 1.93152 0.00010 -0.00115 -0.00041 -0.00158 1.92994 A12 2.00388 -0.00290 -0.00403 -0.01695 -0.02097 1.98291 A13 1.84960 0.00070 0.00190 0.00376 0.00570 1.85530 A14 1.84959 0.00070 0.00191 0.00376 0.00571 1.85530 D1 2.04933 -0.00122 -0.00204 -0.01144 -0.01342 2.03591 D2 -2.04963 0.00123 0.00219 0.01140 0.01353 -2.03610 D3 -0.00010 0.00000 0.00007 -0.00005 0.00002 -0.00009 D4 -2.04936 0.00123 0.00205 0.01139 0.01339 -2.03597 D5 2.04962 -0.00123 -0.00217 -0.01143 -0.01355 2.03607 D6 0.00012 0.00000 -0.00006 -0.00001 -0.00006 0.00005 D7 -0.00033 0.00000 0.00000 0.00016 0.00016 -0.00017 D8 3.14138 0.00000 0.00001 0.00010 0.00011 3.14149 D9 3.14150 0.00000 0.00002 -0.00005 -0.00003 3.14147 D10 0.00003 0.00000 0.00003 -0.00011 -0.00008 -0.00006 D11 -0.00009 0.00000 0.00002 0.00007 0.00009 0.00000 D12 -3.14150 0.00000 0.00003 -0.00010 -0.00006 -3.14156 D13 0.00005 0.00000 -0.00006 0.00010 0.00004 0.00009 D14 -3.14145 0.00000 -0.00005 0.00005 0.00000 -3.14145 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.036494 0.001800 NO RMS Displacement 0.010453 0.001200 NO Predicted change in Energy=-2.376039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594576 -1.037030 -0.014262 2 6 0 0.253955 0.307909 -0.014344 3 6 0 -0.825096 1.115604 -0.014731 4 1 0 -1.944453 -1.503995 0.915935 5 1 0 1.312975 0.445004 -0.014251 6 1 0 -0.992039 2.170322 -0.014951 7 1 0 -1.944178 -1.504590 -0.944251 8 8 0 -2.003732 0.361637 -0.014783 9 8 0 -0.137283 -1.035431 -0.014038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286029 0.000000 3 C 2.286030 1.347858 0.000000 4 H 1.098060 2.996901 2.996898 0.000000 5 H 3.263476 1.067856 2.240770 3.908283 0.000000 6 H 3.263458 2.240777 1.067848 3.908227 2.879203 7 H 1.098050 2.996944 2.996960 1.860186 3.908307 8 O 1.457285 2.258327 1.399161 2.085745 3.317755 9 O 1.457293 1.399153 2.258326 2.085729 2.072422 6 7 8 9 6 H 0.000000 7 H 3.908343 0.000000 8 O 2.072405 2.085728 0.000000 9 O 3.317749 2.085732 2.331401 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 1.181480 0.000013 0.000022 2 6 0 -1.002961 0.673917 -0.000006 3 6 0 -1.002947 -0.673942 0.000016 4 1 0 1.765088 0.000026 0.930150 5 1 0 -1.747333 1.439571 -0.000058 6 1 0 -1.747271 -1.439632 0.000116 7 1 0 1.765180 0.000038 -0.930036 8 8 0 0.306949 -1.165696 -0.000041 9 8 0 0.306914 1.165705 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7008107 8.3823308 4.3988938 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 117.1488306380 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.879667536047E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001303874 -0.001747279 0.000002492 2 6 -0.001184542 0.003827283 -0.000001711 3 6 0.004001231 -0.000063382 0.000002240 4 1 0.000389634 0.000522377 0.000256148 5 1 0.000321614 -0.001143262 0.000001872 6 1 -0.001185917 -0.000009728 -0.000003157 7 1 0.000388922 0.000520403 -0.000259982 8 8 -0.002468319 0.000361471 0.000002744 9 8 0.001041252 -0.002267884 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001231 RMS 0.001401929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003846 RMS 0.000691645 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.18D-04 DEPred=-2.38D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 8.7066D-01 1.8451D-01 Trust test= 1.34D+00 RLast= 6.15D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01376 0.01979 0.02464 0.06976 Eigenvalues --- 0.07298 0.11109 0.11503 0.12163 0.16000 Eigenvalues --- 0.22516 0.24675 0.28619 0.29092 0.31613 Eigenvalues --- 0.31882 0.31913 0.34714 0.35072 0.44205 Eigenvalues --- 0.57923 RFO step: Lambda=-3.71588280D-05 EMin= 2.62984780D-03 Quartic linear search produced a step of 0.53615. Iteration 1 RMS(Cart)= 0.00657953 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00004845 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 -0.00013 -0.00087 -0.00038 -0.00125 2.07379 R2 2.07501 -0.00013 -0.00086 -0.00036 -0.00123 2.07379 R3 2.75387 0.00093 0.00087 0.00212 0.00300 2.75687 R4 2.75389 0.00093 0.00086 0.00212 0.00299 2.75687 R5 2.54708 -0.00094 -0.00353 0.00055 -0.00299 2.54410 R6 2.01796 0.00017 -0.00270 0.00245 -0.00025 2.01771 R7 2.64402 0.00200 0.00269 0.00379 0.00648 2.65050 R8 2.01794 0.00018 -0.00268 0.00245 -0.00023 2.01771 R9 2.64403 0.00200 0.00267 0.00380 0.00647 2.65050 A1 2.02077 0.00069 0.01468 -0.00027 0.01442 2.03519 A2 1.89547 -0.00021 -0.00291 -0.00090 -0.00385 1.89162 A3 1.89544 -0.00021 -0.00289 -0.00089 -0.00382 1.89162 A4 1.89546 -0.00021 -0.00291 -0.00089 -0.00384 1.89162 A5 1.89545 -0.00021 -0.00293 -0.00085 -0.00383 1.89162 A6 1.85429 0.00011 -0.00440 0.00425 -0.00017 1.85412 A7 2.37030 0.00106 0.01211 0.00230 0.01441 2.38471 A8 1.92995 0.00024 -0.00086 0.00146 0.00059 1.93053 A9 1.98294 -0.00131 -0.01124 -0.00375 -0.01499 1.96794 A10 2.37033 0.00106 0.01209 0.00229 0.01438 2.38471 A11 1.92994 0.00024 -0.00085 0.00145 0.00060 1.93054 A12 1.98291 -0.00130 -0.01124 -0.00374 -0.01498 1.96793 A13 1.85530 -0.00030 0.00306 -0.00358 -0.00051 1.85479 A14 1.85530 -0.00030 0.00306 -0.00358 -0.00050 1.85480 D1 2.03591 -0.00029 -0.00719 0.00094 -0.00622 2.02969 D2 -2.03610 0.00029 0.00726 -0.00059 0.00664 -2.02946 D3 -0.00009 0.00000 0.00001 0.00020 0.00021 0.00012 D4 -2.03597 0.00029 0.00718 -0.00083 0.00632 -2.02964 D5 2.03607 -0.00029 -0.00726 0.00067 -0.00656 2.02951 D6 0.00005 0.00000 -0.00003 -0.00009 -0.00012 -0.00007 D7 -0.00017 0.00000 0.00009 -0.00002 0.00007 -0.00010 D8 3.14149 0.00000 0.00006 0.00002 0.00007 3.14157 D9 3.14147 0.00000 -0.00002 0.00016 0.00014 -3.14158 D10 -0.00006 0.00000 -0.00005 0.00019 0.00015 0.00009 D11 0.00000 0.00000 0.00005 -0.00006 -0.00001 -0.00001 D12 -3.14156 0.00000 -0.00003 0.00008 0.00004 -3.14151 D13 0.00009 0.00000 0.00002 -0.00024 -0.00022 -0.00013 D14 -3.14145 0.00000 0.00000 -0.00022 -0.00022 3.14152 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.024144 0.001800 NO RMS Displacement 0.006574 0.001200 NO Predicted change in Energy=-6.291831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595219 -1.037900 -0.014246 2 6 0 0.255054 0.310699 -0.014318 3 6 0 -0.822737 1.117439 -0.014745 4 1 0 -1.940888 -1.499300 0.919516 5 1 0 1.315807 0.432514 -0.014249 6 1 0 -1.004816 2.169525 -0.015094 7 1 0 -1.940580 -1.499704 -0.947921 8 8 0 -2.004704 0.362324 -0.014620 9 8 0 -0.136345 -1.036167 -0.013998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289592 0.000000 3 C 2.289589 1.346277 0.000000 4 H 1.097401 2.995046 2.995068 0.000000 5 H 3.261317 1.067724 2.245549 3.899985 0.000000 6 H 3.261311 2.245553 1.067725 3.900001 2.898706 7 H 1.097400 2.994992 2.994967 1.867438 3.899905 8 O 1.458872 2.260348 1.402585 2.083826 3.321252 9 O 1.458875 1.402583 2.260343 2.083823 2.065373 6 7 8 9 6 H 0.000000 7 H 3.899879 0.000000 8 O 2.065369 2.083822 0.000000 9 O 3.321250 2.083829 2.333783 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 1.183168 0.000022 -0.000032 2 6 0 -1.005249 0.673120 0.000020 3 6 0 -1.005220 -0.673157 -0.000031 4 1 0 1.759823 0.000051 0.933648 5 1 0 -1.738430 1.449316 -0.000023 6 1 0 -1.738365 -1.449390 -0.000058 7 1 0 1.759695 0.000018 -0.933790 8 8 0 0.307592 -1.166886 0.000045 9 8 0 0.307543 1.166898 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6883661 8.3637799 4.3916433 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 117.1046429706 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000006 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880299937747E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077906 0.000102579 0.000002350 2 6 -0.000887870 0.000607138 -0.000008057 3 6 0.000831323 -0.000678953 0.000006312 4 1 -0.000072561 -0.000095784 -0.000025617 5 1 0.000305049 0.000021774 0.000002018 6 1 -0.000064388 0.000298415 0.000000132 7 1 -0.000071834 -0.000097413 0.000025190 8 8 0.000003533 -0.000124575 -0.000003373 9 8 -0.000121156 -0.000033180 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887870 RMS 0.000308769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784854 RMS 0.000162357 Search for a local minimum. Step number 5 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. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.32D-05 DEPred=-6.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 8.7066D-01 1.1271D-01 Trust test= 1.01D+00 RLast= 3.76D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00263 0.01372 0.02003 0.02480 0.07059 Eigenvalues --- 0.07338 0.11086 0.11478 0.11968 0.16000 Eigenvalues --- 0.22514 0.24395 0.28619 0.29082 0.31615 Eigenvalues --- 0.31853 0.31912 0.34714 0.35111 0.40996 Eigenvalues --- 0.58209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.47142458D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00906 -0.00906 Iteration 1 RMS(Cart)= 0.00044938 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07379 0.00004 -0.00001 0.00012 0.00011 2.07389 R2 2.07379 0.00004 -0.00001 0.00012 0.00011 2.07390 R3 2.75687 -0.00007 0.00003 -0.00020 -0.00017 2.75670 R4 2.75687 -0.00008 0.00003 -0.00020 -0.00017 2.75670 R5 2.54410 -0.00078 -0.00003 -0.00143 -0.00146 2.54264 R6 2.01771 0.00031 0.00000 0.00090 0.00090 2.01860 R7 2.65050 0.00017 0.00006 0.00045 0.00051 2.65101 R8 2.01771 0.00031 0.00000 0.00090 0.00089 2.01860 R9 2.65050 0.00016 0.00006 0.00045 0.00051 2.65101 A1 2.03519 -0.00012 0.00013 -0.00094 -0.00081 2.03438 A2 1.89162 0.00008 -0.00003 0.00037 0.00034 1.89196 A3 1.89162 0.00008 -0.00003 0.00039 0.00035 1.89197 A4 1.89162 0.00008 -0.00003 0.00038 0.00035 1.89197 A5 1.89162 0.00008 -0.00003 0.00037 0.00033 1.89196 A6 1.85412 -0.00022 0.00000 -0.00057 -0.00057 1.85355 A7 2.38471 -0.00001 0.00013 0.00019 0.00032 2.38503 A8 1.93053 0.00004 0.00001 -0.00003 -0.00002 1.93051 A9 1.96794 -0.00003 -0.00014 -0.00017 -0.00030 1.96764 A10 2.38471 -0.00001 0.00013 0.00019 0.00032 2.38503 A11 1.93054 0.00004 0.00001 -0.00003 -0.00003 1.93051 A12 1.96793 -0.00003 -0.00014 -0.00016 -0.00030 1.96764 A13 1.85479 0.00007 0.00000 0.00031 0.00031 1.85510 A14 1.85480 0.00007 0.00000 0.00031 0.00031 1.85510 D1 2.02969 0.00002 -0.00006 0.00009 0.00003 2.02973 D2 -2.02946 -0.00002 0.00006 -0.00057 -0.00051 -2.02997 D3 0.00012 0.00000 0.00000 -0.00025 -0.00025 -0.00013 D4 -2.02964 -0.00002 0.00006 -0.00018 -0.00012 -2.02976 D5 2.02951 0.00002 -0.00006 0.00049 0.00043 2.02993 D6 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D7 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -3.14158 0.00000 0.00000 -0.00008 -0.00008 3.14153 D10 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14155 D13 -0.00013 0.00000 0.00000 0.00026 0.00026 0.00013 D14 3.14152 0.00000 0.00000 0.00019 0.00019 -3.14148 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.151462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595355 -1.038084 -0.014262 2 6 0 0.254930 0.311180 -0.014361 3 6 0 -0.822242 1.117460 -0.014714 4 1 0 -1.941238 -1.499697 0.919382 5 1 0 1.316194 0.432705 -0.014212 6 1 0 -1.004739 2.169954 -0.014963 7 1 0 -1.940988 -1.500325 -0.947689 8 8 0 -2.004417 0.362172 -0.014784 9 8 0 -0.136573 -1.035936 -0.014073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289993 0.000000 3 C 2.289994 1.345506 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068199 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900817 2.899097 7 H 1.097458 2.995782 2.995803 1.867071 3.900925 8 O 1.458783 2.259923 1.402853 2.084038 3.321360 9 O 1.458783 1.402853 2.259924 2.084041 2.065777 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321362 2.084036 2.333141 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843172 8.3687629 4.3919287 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 117.1046879442 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000007 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880312215513E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112791 0.000150300 -0.000002611 2 6 -0.000055645 0.000002173 0.000004013 3 6 0.000017323 -0.000053007 -0.000002779 4 1 -0.000036122 -0.000049266 -0.000023991 5 1 0.000089217 -0.000024415 -0.000000500 6 1 -0.000048263 0.000078458 -0.000001470 7 1 -0.000036660 -0.000047534 0.000024585 8 8 -0.000062815 0.000002505 0.000003320 9 8 0.000020175 -0.000059215 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150300 RMS 0.000052701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085860 RMS 0.000032927 Search for a local minimum. Step number 6 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. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.23D-06 DEPred=-1.15D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-03 DXNew= 8.7066D-01 7.9640D-03 Trust test= 1.07D+00 RLast= 2.65D-03 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01373 0.02004 0.02480 0.07128 Eigenvalues --- 0.07339 0.10294 0.11083 0.11475 0.16000 Eigenvalues --- 0.22513 0.25206 0.28619 0.28686 0.31614 Eigenvalues --- 0.31868 0.31910 0.31966 0.34714 0.43534 Eigenvalues --- 0.66700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.91925596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06967 -0.06796 -0.00171 Iteration 1 RMS(Cart)= 0.00021695 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00001 0.00001 0.00004 0.00005 2.07394 R2 2.07390 0.00001 0.00001 0.00004 0.00005 2.07394 R3 2.75670 0.00000 -0.00001 -0.00004 -0.00005 2.75665 R4 2.75670 0.00000 -0.00001 -0.00004 -0.00005 2.75665 R5 2.54264 0.00007 -0.00011 0.00010 -0.00001 2.54263 R6 2.01860 0.00009 0.00006 0.00027 0.00033 2.01893 R7 2.65101 0.00001 0.00005 0.00006 0.00011 2.65111 R8 2.01860 0.00009 0.00006 0.00027 0.00033 2.01893 R9 2.65101 0.00001 0.00005 0.00006 0.00011 2.65111 A1 2.03438 -0.00006 -0.00003 -0.00075 -0.00078 2.03360 A2 1.89196 0.00000 0.00002 0.00015 0.00017 1.89213 A3 1.89197 0.00000 0.00002 0.00014 0.00016 1.89212 A4 1.89197 0.00000 0.00002 0.00014 0.00016 1.89212 A5 1.89196 0.00001 0.00002 0.00015 0.00017 1.89213 A6 1.85355 0.00006 -0.00004 0.00025 0.00021 1.85376 A7 2.38503 0.00003 0.00005 0.00018 0.00023 2.38526 A8 1.93051 0.00000 0.00000 0.00004 0.00004 1.93056 A9 1.96764 -0.00004 -0.00005 -0.00023 -0.00027 1.96737 A10 2.38503 0.00003 0.00005 0.00018 0.00023 2.38526 A11 1.93051 0.00000 0.00000 0.00004 0.00004 1.93056 A12 1.96764 -0.00004 -0.00005 -0.00023 -0.00027 1.96737 A13 1.85510 -0.00003 0.00002 -0.00017 -0.00015 1.85495 A14 1.85510 -0.00003 0.00002 -0.00017 -0.00015 1.85495 D1 2.02973 0.00004 -0.00001 0.00064 0.00063 2.03036 D2 -2.02997 -0.00004 -0.00002 -0.00010 -0.00012 -2.03009 D3 -0.00013 0.00000 -0.00002 0.00028 0.00026 0.00014 D4 -2.02976 -0.00004 0.00000 -0.00057 -0.00057 -2.03033 D5 2.02993 0.00004 0.00002 0.00017 0.00019 2.03012 D6 0.00008 0.00000 0.00001 -0.00020 -0.00019 -0.00010 D7 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00004 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14153 0.00000 -0.00001 0.00009 0.00008 -3.14157 D10 -0.00007 0.00000 -0.00001 0.00014 0.00013 0.00006 D11 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D12 3.14155 0.00000 -0.00001 0.00013 0.00012 -3.14151 D13 0.00013 0.00000 0.00002 -0.00026 -0.00025 -0.00012 D14 -3.14148 0.00000 0.00001 -0.00022 -0.00021 3.14150 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.138529D-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) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0682 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0682 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5615 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4014 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4017 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4012 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2005 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 136.6522 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6103 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7375 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6524 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6102 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7374 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2895 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2895 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.2947 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3087 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.0072 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.2969 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3066 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0048 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9983 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.0034 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0043 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0005 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -180.0024 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0072 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 180.0066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595355 -1.038084 -0.014262 2 6 0 0.254930 0.311180 -0.014361 3 6 0 -0.822242 1.117460 -0.014714 4 1 0 -1.941238 -1.499697 0.919382 5 1 0 1.316194 0.432705 -0.014212 6 1 0 -1.004739 2.169954 -0.014963 7 1 0 -1.940988 -1.500325 -0.947689 8 8 0 -2.004417 0.362172 -0.014784 9 8 0 -0.136573 -1.035936 -0.014073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289993 0.000000 3 C 2.289994 1.345506 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068199 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900817 2.899097 7 H 1.097458 2.995782 2.995803 1.867071 3.900925 8 O 1.458783 2.259923 1.402853 2.084038 3.321360 9 O 1.458783 1.402853 2.259924 2.084041 2.065777 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321362 2.084036 2.333141 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843172 8.3687629 4.3919287 ********************************************************************** 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 -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 Alpha occ. eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04725 0.06922 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17394 0.18076 0.19878 0.20041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810789 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 0.867011 0.000000 0.000000 8 O 0.000000 6.393394 0.000000 9 O 0.000000 0.000000 6.393393 Mulliken charges: 1 1 C 0.198395 2 C -0.028000 3 C -0.028000 4 H 0.132982 5 H 0.189210 6 H 0.189211 7 H 0.132989 8 O -0.393394 9 O -0.393393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464367 2 C 0.161210 3 C 0.161210 8 O -0.393394 9 O -0.393393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3955 Y= 0.0000 Z= 0.0003 Tot= 0.3955 N-N= 1.171046879442D+02 E-N=-1.997914476764D+02 KE=-1.523833855522D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C3H4O2|CEJ15|19-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.5953551217,-1.0380837977,-0.0142617588|C,0.254930 4449,0.311180231,-0.0143610655|C,-0.8222420626,1.1174599458,-0.0147144 603|H,-1.9412377509,-1.4996971202,0.9193822675|H,1.3161937766,0.432704 6135,-0.0142121077|H,-1.0047390512,2.1699541122,-0.0149625991|H,-1.940 9877782,-1.5003253943,-0.9476885381|O,-2.00441695,0.3621720441,-0.0147 838484|O,-0.1365732469,-1.0359357244,-0.0140734896||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0880312|RMSD=2.100e-009|RMSF=5.270e-005|Dipole= 0.0932308,0.1245555,0.0000875|PG=C01 [X(C3H4O2)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 23:48:04 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5953551217,-1.0380837977,-0.0142617588 C,0,0.2549304449,0.311180231,-0.0143610655 C,0,-0.8222420626,1.1174599458,-0.0147144603 H,0,-1.9412377509,-1.4996971202,0.9193822675 H,0,1.3161937766,0.4327046135,-0.0142121077 H,0,-1.0047390512,2.1699541122,-0.0149625991 H,0,-1.9409877782,-1.5003253943,-0.9476885381 O,0,-2.00441695,0.3621720441,-0.0147838484 O,0,-0.1365732469,-1.0359357244,-0.0140734896 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) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0682 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0682 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5615 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4014 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4017 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4017 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4012 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2005 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6522 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.6103 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7375 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6524 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.6102 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7374 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2895 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2895 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.2947 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3087 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0072 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.2969 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3066 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0048 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9983 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.9966 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0005 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9976 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0072 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9934 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 -1.595355 -1.038084 -0.014262 2 6 0 0.254930 0.311180 -0.014361 3 6 0 -0.822242 1.117460 -0.014714 4 1 0 -1.941238 -1.499697 0.919382 5 1 0 1.316194 0.432705 -0.014212 6 1 0 -1.004739 2.169954 -0.014963 7 1 0 -1.940988 -1.500325 -0.947689 8 8 0 -2.004417 0.362172 -0.014784 9 8 0 -0.136573 -1.035936 -0.014073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289993 0.000000 3 C 2.289994 1.345506 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068199 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900817 2.899097 7 H 1.097458 2.995782 2.995803 1.867071 3.900925 8 O 1.458783 2.259923 1.402853 2.084038 3.321360 9 O 1.458783 1.402853 2.259924 2.084041 2.065777 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321362 2.084036 2.333141 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843172 8.3687629 4.3919287 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 117.1046879442 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\dioxole_OPT_PM6.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=888130. 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) = -0.880312215512E-01 A.U. after 2 cycles NFock= 1 Conv=0.35D-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=8.76D-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=6.40D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-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 -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 Alpha occ. eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04725 0.06922 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17394 0.18076 0.19878 0.20041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810789 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 0.867011 0.000000 0.000000 8 O 0.000000 6.393394 0.000000 9 O 0.000000 0.000000 6.393393 Mulliken charges: 1 1 C 0.198395 2 C -0.028000 3 C -0.028000 4 H 0.132982 5 H 0.189210 6 H 0.189211 7 H 0.132989 8 O -0.393394 9 O -0.393393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464367 2 C 0.161210 3 C 0.161210 8 O -0.393394 9 O -0.393393 APT charges: 1 1 C 0.361125 2 C 0.081411 3 C 0.081410 4 H 0.094091 5 H 0.236769 6 H 0.236769 7 H 0.094103 8 O -0.592838 9 O -0.592837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549320 2 C 0.318180 3 C 0.318180 8 O -0.592838 9 O -0.592837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3955 Y= 0.0000 Z= 0.0003 Tot= 0.3955 N-N= 1.171046879442D+02 E-N=-1.997914476818D+02 KE=-1.523833855450D+01 Exact polarizability: 32.804 0.000 47.202 0.000 -0.001 11.155 Approx polarizability: 25.494 0.000 38.697 0.000 0.000 6.711 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 --- -7.6286 -6.8427 -2.4904 -0.0005 0.0517 0.1440 Low frequencies --- 215.2874 404.4732 695.3069 Diagonal vibrational polarizability: 4.3756782 5.1816639 21.6061956 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 -- 215.2874 404.4731 695.3069 Red. masses -- 2.8370 2.8950 6.8691 Frc consts -- 0.0775 0.2790 1.9566 IR Inten -- 31.3000 0.0000 0.7673 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 -- 792.9042 797.8997 825.5077 Red. masses -- 1.5065 8.3761 1.1868 Frc consts -- 0.5580 3.1419 0.4765 IR Inten -- 0.0000 5.3756 81.1374 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 -- 977.1700 987.9857 1023.2918 Red. masses -- 2.3213 1.4892 1.0389 Frc consts -- 1.3059 0.8565 0.6409 IR Inten -- 78.8603 2.8866 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 -- 1045.8109 1047.2261 1121.1748 Red. masses -- 2.1308 6.2356 2.4443 Frc consts -- 1.3731 4.0291 1.8103 IR Inten -- 27.2632 58.0373 2.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 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 -- 1181.2187 1197.5913 1284.4342 Red. masses -- 3.2960 1.2767 1.1298 Frc consts -- 2.7096 1.0789 1.0982 IR Inten -- 145.8862 2.6433 3.3521 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 -- 1306.9371 1698.8455 2659.6610 Red. masses -- 1.6735 7.5883 1.0966 Frc consts -- 1.6842 12.9033 4.5702 IR Inten -- 27.2561 18.5329 39.1384 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 -- 2696.8916 2771.3150 2785.0840 Red. masses -- 1.0397 1.0757 1.0953 Frc consts -- 4.4554 4.8676 5.0058 IR Inten -- 32.7684 236.5030 131.3413 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 -- 207.81613 215.65209 410.92224 X 0.00001 1.00000 0.00000 Y 1.00000 -0.00001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40164 0.21078 Rotational constants (GHZ): 8.68432 8.36876 4.39193 Zero-point vibrational energy 164582.3 (Joules/Mol) 39.33612 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.75 581.95 1000.39 1140.81 1148.00 (Kelvin) 1187.72 1405.93 1421.49 1472.29 1504.69 1506.72 1613.12 1699.51 1723.06 1848.01 1880.39 2444.26 3826.65 3880.22 3987.30 4007.11 Zero-point correction= 0.062686 (Hartree/Particle) Thermal correction to Energy= 0.066963 Thermal correction to Enthalpy= 0.067907 Thermal correction to Gibbs Free Energy= 0.035752 Sum of electronic and zero-point Energies= -0.025345 Sum of electronic and thermal Energies= -0.021068 Sum of electronic and thermal Enthalpies= -0.020124 Sum of electronic and thermal Free Energies= -0.052279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.020 14.834 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.873 4.512 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358993D-16 -16.444914 -37.865814 Total V=0 0.244697D+13 12.388628 28.525870 Vib (Bot) 0.307608D-28 -28.512002 -65.651311 Vib (Bot) 1 0.920587D+00 -0.035935 -0.082744 Vib (Bot) 2 0.439216D+00 -0.357322 -0.822765 Vib (V=0) 0.209672D+01 0.321540 0.740374 Vib (V=0) 1 0.154761D+01 0.189661 0.436710 Vib (V=0) 2 0.116552D+01 0.066518 0.153163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485783D+05 4.686443 10.790933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112791 0.000150299 -0.000002611 2 6 -0.000055645 0.000002173 0.000004013 3 6 0.000017323 -0.000053007 -0.000002779 4 1 -0.000036122 -0.000049266 -0.000023991 5 1 0.000089217 -0.000024415 -0.000000500 6 1 -0.000048263 0.000078458 -0.000001471 7 1 -0.000036660 -0.000047533 0.000024585 8 8 -0.000062815 0.000002506 0.000003320 9 8 0.000020175 -0.000059215 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150299 RMS 0.000052701 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085860 RMS 0.000032927 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 0.02380 0.02709 0.05655 Eigenvalues --- 0.07582 0.07803 0.08289 0.08822 0.09279 Eigenvalues --- 0.18558 0.23974 0.25104 0.25630 0.27011 Eigenvalues --- 0.27881 0.30409 0.33114 0.34816 0.43317 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 41.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028692 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00001 0.00000 0.00008 0.00008 2.07398 R2 2.07390 0.00001 0.00000 0.00008 0.00008 2.07398 R3 2.75670 0.00000 0.00000 -0.00015 -0.00015 2.75655 R4 2.75670 0.00000 0.00000 -0.00015 -0.00015 2.75655 R5 2.54264 0.00007 0.00000 0.00002 0.00002 2.54266 R6 2.01860 0.00009 0.00000 0.00031 0.00031 2.01892 R7 2.65101 0.00001 0.00000 0.00010 0.00010 2.65111 R8 2.01860 0.00009 0.00000 0.00031 0.00031 2.01892 R9 2.65101 0.00001 0.00000 0.00010 0.00010 2.65111 A1 2.03438 -0.00006 0.00000 -0.00119 -0.00119 2.03320 A2 1.89196 0.00000 0.00000 0.00027 0.00027 1.89223 A3 1.89197 0.00000 0.00000 0.00026 0.00026 1.89223 A4 1.89197 0.00000 0.00000 0.00026 0.00026 1.89223 A5 1.89196 0.00001 0.00000 0.00027 0.00027 1.89223 A6 1.85355 0.00006 0.00000 0.00025 0.00025 1.85380 A7 2.38503 0.00003 0.00000 0.00038 0.00038 2.38541 A8 1.93051 0.00000 0.00000 0.00001 0.00001 1.93053 A9 1.96764 -0.00004 0.00000 -0.00040 -0.00040 1.96725 A10 2.38503 0.00003 0.00000 0.00038 0.00038 2.38541 A11 1.93051 0.00000 0.00000 0.00001 0.00001 1.93053 A12 1.96764 -0.00004 0.00000 -0.00039 -0.00039 1.96725 A13 1.85510 -0.00003 0.00000 -0.00014 -0.00014 1.85496 A14 1.85510 -0.00003 0.00000 -0.00014 -0.00014 1.85496 D1 2.02973 0.00004 0.00000 0.00069 0.00069 2.03041 D2 -2.02997 -0.00004 0.00000 -0.00044 -0.00044 -2.03041 D3 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D4 -2.02976 -0.00004 0.00000 -0.00065 -0.00065 -2.03041 D5 2.02993 0.00004 0.00000 0.00048 0.00048 2.03041 D6 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D9 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D13 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D14 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.507818D-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) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0682 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0682 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5615 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4014 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4017 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4012 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2005 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 136.6522 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6103 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7375 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6524 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6102 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7374 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2895 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2895 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.2947 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3087 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.0072 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.2969 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3066 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0048 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -180.0017 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.0034 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0043 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0005 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9976 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0072 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 180.0066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C3H4O2|CEJ15|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.5953551217,-1.0380837977,-0.0142617588|C,0.2 549304449,0.311180231,-0.0143610655|C,-0.8222420626,1.1174599458,-0.01 47144603|H,-1.9412377509,-1.4996971202,0.9193822675|H,1.3161937766,0.4 327046135,-0.0142121077|H,-1.0047390512,2.1699541122,-0.0149625991|H,- 1.9409877782,-1.5003253943,-0.9476885381|O,-2.00441695,0.3621720441,-0 .0147838484|O,-0.1365732469,-1.0359357244,-0.0140734896||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0880312|RMSD=3.465e-010|RMSF=5.270e-005|Ze roPoint=0.0626861|Thermal=0.0669632|Dipole=0.0932308,0.1245555,0.00008 75|DipoleDeriv=0.4341107,0.0794776,-0.0000043,0.0794777,0.4808007,-0.0 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Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 23:48:38 2018.