Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Dioxole_OptFreq_6-31G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -0.66426 -0.98775 0.1 H -1.39383 -1.78175 0.2 C 0.66434 -0.98774 0.1 H 1.39408 -1.78155 0.2 O -1.15697 0.3093 -0.19 O 1.15691 0.30949 -0.19 C 0. 1.15116 0.19 H -0.00011 1.3795 1.38183 H -0.00011 2.1795 -0.42183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0829 estimate D2E/DX2 ! ! R2 R(1,3) 1.3286 estimate D2E/DX2 ! ! R3 R(1,5) 1.4175 estimate D2E/DX2 ! ! R4 R(3,4) 1.0829 estimate D2E/DX2 ! ! R5 R(3,6) 1.4176 estimate D2E/DX2 ! ! R6 R(5,7) 1.4804 estimate D2E/DX2 ! ! R7 R(6,7) 1.4803 estimate D2E/DX2 ! ! R8 R(7,8) 1.2135 estimate D2E/DX2 ! ! R9 R(7,9) 1.1966 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.3546 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.1056 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.3399 estimate D2E/DX2 ! ! A4 A(1,3,4) 132.3665 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.3334 estimate D2E/DX2 ! ! A6 A(4,3,6) 117.1004 estimate D2E/DX2 ! ! A7 A(1,5,7) 101.3142 estimate D2E/DX2 ! ! A8 A(3,6,7) 101.3169 estimate D2E/DX2 ! ! A9 A(5,7,6) 102.8002 estimate D2E/DX2 ! ! A10 A(5,7,8) 111.0404 estimate D2E/DX2 ! ! A11 A(5,7,9) 110.94 estimate D2E/DX2 ! ! A12 A(6,7,8) 111.0496 estimate D2E/DX2 ! ! A13 A(6,7,9) 110.9439 estimate D2E/DX2 ! ! A14 A(8,7,9) 109.9057 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0015 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 174.5769 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -174.5767 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 162.044 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -22.4574 estimate D2E/DX2 ! ! D7 D(1,3,6,7) 22.4577 estimate D2E/DX2 ! ! D8 D(4,3,6,7) -162.0401 estimate D2E/DX2 ! ! D9 D(1,5,7,6) 35.0392 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -83.7794 estimate D2E/DX2 ! ! D11 D(1,5,7,9) 153.6871 estimate D2E/DX2 ! ! D12 D(3,6,7,5) -35.0383 estimate D2E/DX2 ! ! D13 D(3,6,7,8) 83.7739 estimate D2E/DX2 ! ! D14 D(3,6,7,9) -153.6834 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.664264 -0.987751 0.100000 2 1 0 -1.393831 -1.781745 0.200000 3 6 0 0.664339 -0.987737 0.100000 4 1 0 1.394079 -1.781552 0.200000 5 8 0 -1.156969 0.309295 -0.190000 6 8 0 1.156908 0.309488 -0.190000 7 6 0 0.000000 1.151162 0.190000 8 1 0 -0.000106 1.379496 1.381825 9 1 0 -0.000106 2.179496 -0.421825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082910 0.000000 3 C 1.328603 2.208283 0.000000 4 H 2.208370 2.787910 1.082896 0.000000 5 O 1.417458 2.140246 2.254674 3.321383 0.000000 6 O 2.254683 3.321389 1.417574 2.140280 2.313877 7 C 2.241494 3.247277 2.241503 3.247209 1.480445 8 H 2.772731 3.651387 2.772788 3.651395 2.225825 9 H 3.277935 4.245064 3.277980 4.245035 2.211273 6 7 8 9 6 O 0.000000 7 C 1.480288 0.000000 8 H 2.225810 1.213500 0.000000 9 H 2.211188 1.196579 1.973108 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 0.989162 -0.664073 0.065512 2 1 0 1.784910 -1.393486 0.151747 3 6 0 0.988892 0.664530 0.065508 4 1 0 1.784179 1.394424 0.151740 5 8 0 -0.312617 -1.157030 -0.201976 6 8 0 -0.313257 1.156847 -0.201981 7 6 0 -1.147999 -0.000221 0.192546 8 1 0 -1.355654 -0.000362 1.388147 9 1 0 -2.186776 -0.000529 -0.401375 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4944185 8.2439094 4.4785316 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9867611963 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.34D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.090584430 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18069 -19.18068 -10.31909 -10.23935 -10.23844 Alpha occ. eigenvalues -- -1.08771 -0.99687 -0.75898 -0.64306 -0.59802 Alpha occ. eigenvalues -- -0.53086 -0.48754 -0.44491 -0.43213 -0.38615 Alpha occ. eigenvalues -- -0.37210 -0.34446 -0.31787 -0.21094 Alpha virt. eigenvalues -- 0.02553 0.08910 0.09976 0.11477 0.12222 Alpha virt. eigenvalues -- 0.13689 0.15601 0.17778 0.30299 0.38683 Alpha virt. eigenvalues -- 0.48020 0.51712 0.52704 0.54005 0.57342 Alpha virt. eigenvalues -- 0.60468 0.62506 0.66876 0.70962 0.75624 Alpha virt. eigenvalues -- 0.80279 0.82632 0.86744 0.87051 0.94279 Alpha virt. eigenvalues -- 1.00871 1.03929 1.04839 1.06971 1.17553 Alpha virt. eigenvalues -- 1.20030 1.22955 1.37525 1.40689 1.52758 Alpha virt. eigenvalues -- 1.53667 1.56780 1.66300 1.70723 1.77756 Alpha virt. eigenvalues -- 1.87335 1.87464 1.91837 1.92264 2.02401 Alpha virt. eigenvalues -- 2.09516 2.14697 2.21741 2.26685 2.35295 Alpha virt. eigenvalues -- 2.36661 2.48020 2.51663 2.58685 2.71240 Alpha virt. eigenvalues -- 2.73489 2.83650 2.87374 3.07972 3.80544 Alpha virt. eigenvalues -- 4.01361 4.13791 4.25983 4.32601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849145 0.371010 0.606626 -0.042295 0.241024 -0.046240 2 H 0.371010 0.528487 -0.042305 0.001022 -0.033501 0.002476 3 C 0.606626 -0.042305 4.849257 0.371007 -0.046251 0.240999 4 H -0.042295 0.001022 0.371007 0.528473 0.002476 -0.033498 5 O 0.241024 -0.033501 -0.046251 0.002476 8.176493 -0.049259 6 O -0.046240 0.002476 0.240999 -0.033498 -0.049259 8.176447 7 C -0.056943 0.005551 -0.056950 0.005550 0.246738 0.246787 8 H 0.007631 0.000133 0.007629 0.000133 -0.045761 -0.045760 9 H 0.003886 -0.000133 0.003887 -0.000133 -0.023515 -0.023524 7 8 9 1 C -0.056943 0.007631 0.003886 2 H 0.005551 0.000133 -0.000133 3 C -0.056950 0.007629 0.003887 4 H 0.005550 0.000133 -0.000133 5 O 0.246738 -0.045761 -0.023515 6 O 0.246787 -0.045760 -0.023524 7 C 4.750017 0.321887 0.354610 8 H 0.321887 0.675947 -0.046921 9 H 0.354610 -0.046921 0.569593 Mulliken charges: 1 1 C 0.066157 2 H 0.167262 3 C 0.066100 4 H 0.167267 5 O -0.468443 6 O -0.468429 7 C 0.182753 8 H 0.125083 9 H 0.162250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233419 3 C 0.233367 5 O -0.468443 6 O -0.468429 7 C 0.470087 Electronic spatial extent (au): = 304.5085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6064 Y= 0.0002 Z= 0.9079 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5228 YY= -31.1526 ZZ= -29.9534 XY= 0.0021 XZ= -0.0434 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3535 YY= -3.2763 ZZ= -2.0771 XY= 0.0021 XZ= -0.0434 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9562 YYY= 0.0057 ZZZ= -1.3830 XYY= 6.8182 XXY= -0.0041 XXZ= -0.2916 XZZ= -2.7211 YZZ= -0.0009 YYZ= 0.5459 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9654 YYYY= -156.9506 ZZZZ= -41.2263 XXXY= -0.0030 XXXZ= 5.3943 YYYX= 0.0058 YYYZ= 0.0003 ZZZX= -0.7510 ZZZY= -0.0003 XXYY= -48.1366 XXZZ= -38.6876 YYZZ= -33.6906 XXYZ= 0.0012 YYXZ= 0.3423 ZZXY= -0.0007 N-N= 1.739867611963D+02 E-N=-9.726607590307D+02 KE= 2.642634475347D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007641762 0.012950530 -0.006815178 2 1 0.001445969 0.002675920 -0.000044425 3 6 0.007656086 0.013009632 -0.006813491 4 1 -0.001449360 0.002665022 -0.000041733 5 8 0.025155650 0.010402891 0.023353471 6 8 -0.025149150 0.010354947 0.023350139 7 6 -0.000030525 0.010569429 -0.007644805 8 1 0.000007522 -0.013605327 -0.049477238 9 1 0.000005570 -0.049023045 0.024133259 ------------------------------------------------------------------- Cartesian Forces: Max 0.049477238 RMS 0.018181782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054469733 RMS 0.015809546 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 --- 0.01280 0.02136 0.02433 0.02762 0.07930 Eigenvalues --- 0.09928 0.10945 0.11169 0.15929 0.15955 Eigenvalues --- 0.21594 0.22753 0.23706 0.24917 0.32687 Eigenvalues --- 0.33080 0.35645 0.35647 0.39711 0.42350 Eigenvalues --- 0.56630 RFO step: Lambda=-3.19944189D-02 EMin= 1.27969860D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.06044496 RMS(Int)= 0.00134351 Iteration 2 RMS(Cart)= 0.00107336 RMS(Int)= 0.00048828 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00048828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04640 -0.00294 0.00000 -0.00704 -0.00704 2.03937 R2 2.51070 0.00096 0.00000 0.00295 0.00277 2.51347 R3 2.67861 -0.01753 0.00000 -0.03466 -0.03472 2.64388 R4 2.04638 -0.00293 0.00000 -0.00702 -0.00702 2.03935 R5 2.67883 -0.01756 0.00000 -0.03475 -0.03481 2.64402 R6 2.79764 -0.03461 0.00000 -0.08731 -0.08717 2.71047 R7 2.79734 -0.03459 0.00000 -0.08721 -0.08707 2.71027 R8 2.29318 -0.05115 0.00000 -0.17677 -0.17677 2.11641 R9 2.26121 -0.05447 0.00000 -0.18012 -0.18012 2.08108 A1 2.31002 0.00236 0.00000 0.00448 0.00490 2.31492 A2 2.04388 0.00049 0.00000 -0.00363 -0.00320 2.04068 A3 1.92579 -0.00260 0.00000 0.00127 0.00008 1.92588 A4 2.31023 0.00235 0.00000 0.00443 0.00484 2.31507 A5 1.92568 -0.00259 0.00000 0.00128 0.00009 1.92578 A6 2.04379 0.00049 0.00000 -0.00360 -0.00316 2.04063 A7 1.76827 -0.00349 0.00000 -0.00387 -0.00488 1.76338 A8 1.76831 -0.00348 0.00000 -0.00388 -0.00489 1.76342 A9 1.79420 0.01708 0.00000 0.06970 0.06967 1.86388 A10 1.93802 -0.00658 0.00000 -0.03659 -0.03634 1.90168 A11 1.93627 -0.00428 0.00000 -0.00890 -0.00894 1.92732 A12 1.93818 -0.00659 0.00000 -0.03662 -0.03638 1.90181 A13 1.93634 -0.00428 0.00000 -0.00890 -0.00895 1.92739 A14 1.91822 0.00485 0.00000 0.02198 0.02170 1.93992 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 3.04694 0.00331 0.00000 0.02840 0.02818 3.07512 D3 -3.04694 -0.00331 0.00000 -0.02845 -0.02822 -3.07516 D4 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D5 2.82820 0.00352 0.00000 0.03407 0.03383 2.86203 D6 -0.39196 0.00641 0.00000 0.05813 0.05759 -0.33437 D7 0.39196 -0.00641 0.00000 -0.05805 -0.05751 0.33445 D8 -2.82813 -0.00352 0.00000 -0.03407 -0.03383 -2.86196 D9 0.61155 -0.00271 0.00000 -0.06829 -0.06926 0.54229 D10 -1.46223 -0.00153 0.00000 -0.04751 -0.04721 -1.50944 D11 2.68235 -0.00014 0.00000 -0.04381 -0.04394 2.63841 D12 -0.61153 0.00270 0.00000 0.06825 0.06922 -0.54231 D13 1.46213 0.00153 0.00000 0.04750 0.04720 1.50933 D14 -2.68228 0.00014 0.00000 0.04377 0.04389 -2.63839 Item Value Threshold Converged? Maximum Force 0.054470 0.000450 NO RMS Force 0.015810 0.000300 NO Maximum Displacement 0.223731 0.001800 NO RMS Displacement 0.060742 0.001200 NO Predicted change in Energy=-1.781451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664989 -0.955736 0.097681 2 1 0 -1.395936 -1.744439 0.188819 3 6 0 0.665081 -0.955705 0.097702 4 1 0 1.396178 -1.744258 0.188856 5 8 0 -1.151427 0.334512 -0.139111 6 8 0 1.151361 0.334671 -0.139143 7 6 0 -0.000018 1.125845 0.185408 8 1 0 -0.000084 1.334160 1.285821 9 1 0 -0.000115 2.061102 -0.396033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079186 0.000000 3 C 1.330070 2.208664 0.000000 4 H 2.208730 2.792114 1.079179 0.000000 5 O 1.399082 2.118811 2.240634 3.304412 0.000000 6 O 2.240616 3.304388 1.399154 2.118835 2.302788 7 C 2.186976 3.191729 2.186984 3.191687 1.434317 8 H 2.664094 3.553814 2.664123 3.553806 2.086940 9 H 3.128438 4.095426 3.128480 4.095424 2.091087 6 7 8 9 6 O 0.000000 7 C 1.434212 0.000000 8 H 2.086942 1.119957 0.000000 9 H 2.091042 1.101262 1.832233 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 0.970933 -0.664871 0.050120 2 1 0 1.760846 -1.395723 0.130960 3 6 0 0.970741 0.665199 0.050145 4 1 0 1.760329 1.396391 0.131006 5 8 0 -0.322235 -1.151465 -0.169822 6 8 0 -0.322672 1.151323 -0.169847 7 6 0 -1.109407 -0.000151 0.164994 8 1 0 -1.303350 -0.000242 1.268031 9 1 0 -2.052169 -0.000360 -0.404197 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0194404 8.4143227 4.5995923 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4324241126 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.001818 0.000036 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.108876447 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0091 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 -0.005363123 0.001968380 -0.002616893 2 1 0.000622222 -0.000221833 -0.000259276 3 6 0.005369203 0.002012294 -0.002623043 4 1 -0.000626209 -0.000228026 -0.000258791 5 8 0.009647872 -0.000012190 0.006567616 6 8 -0.009628153 -0.000044243 0.006567533 7 6 -0.000027990 0.005746378 -0.000293794 8 1 0.000003826 -0.001920338 -0.008835758 9 1 0.000002352 -0.007300422 0.001752405 ------------------------------------------------------------------- Cartesian Forces: Max 0.009647872 RMS 0.004403461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009038763 RMS 0.002971524 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= -1.83D-02 DEPred=-1.78D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0307D+00 Trust test= 1.03D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02107 0.02426 0.02760 0.07537 Eigenvalues --- 0.09773 0.11408 0.11701 0.15965 0.15979 Eigenvalues --- 0.21819 0.21880 0.24151 0.26983 0.31552 Eigenvalues --- 0.33305 0.35646 0.35653 0.39900 0.42060 Eigenvalues --- 0.56620 RFO step: Lambda=-1.03346430D-03 EMin= 1.16143422D-02 Quartic linear search produced a step of 0.15684. Iteration 1 RMS(Cart)= 0.03772750 RMS(Int)= 0.00113012 Iteration 2 RMS(Cart)= 0.00131049 RMS(Int)= 0.00043129 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03937 -0.00028 -0.00110 0.00049 -0.00061 2.03875 R2 2.51347 0.00139 0.00043 0.00132 0.00188 2.51535 R3 2.64388 -0.00327 -0.00545 -0.00254 -0.00794 2.63594 R4 2.03935 -0.00028 -0.00110 0.00049 -0.00061 2.03875 R5 2.64402 -0.00329 -0.00546 -0.00258 -0.00800 2.63602 R6 2.71047 -0.00685 -0.01367 -0.00424 -0.01802 2.69245 R7 2.71027 -0.00683 -0.01366 -0.00417 -0.01793 2.69234 R8 2.11641 -0.00904 -0.02773 -0.00517 -0.03290 2.08351 R9 2.08108 -0.00713 -0.02825 0.00600 -0.02225 2.05884 A1 2.31492 0.00068 0.00077 -0.00268 -0.00160 2.31332 A2 2.04068 0.00181 -0.00050 0.00741 0.00721 2.04789 A3 1.92588 -0.00248 0.00001 -0.00490 -0.00555 1.92033 A4 2.31507 0.00067 0.00076 -0.00274 -0.00167 2.31340 A5 1.92578 -0.00247 0.00001 -0.00485 -0.00550 1.92028 A6 2.04063 0.00181 -0.00050 0.00742 0.00723 2.04786 A7 1.76338 0.00390 -0.00077 0.03357 0.03152 1.79490 A8 1.76342 0.00390 -0.00077 0.03355 0.03150 1.79492 A9 1.86388 -0.00135 0.01093 -0.01106 -0.00132 1.86255 A10 1.90168 -0.00037 -0.00570 0.00554 0.00017 1.90185 A11 1.92732 0.00035 -0.00140 -0.00451 -0.00565 1.92167 A12 1.90181 -0.00037 -0.00571 0.00550 0.00012 1.90193 A13 1.92739 0.00035 -0.00140 -0.00454 -0.00569 1.92170 A14 1.93992 0.00127 0.00340 0.00854 0.01189 1.95181 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.07512 0.00027 0.00442 -0.00306 0.00151 3.07663 D3 -3.07516 -0.00027 -0.00443 0.00309 -0.00148 -3.07664 D4 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 D5 2.86203 0.00095 0.00531 0.04060 0.04610 2.90812 D6 -0.33437 0.00115 0.00903 0.03770 0.04704 -0.28733 D7 0.33445 -0.00116 -0.00902 -0.03777 -0.04709 0.28736 D8 -2.86196 -0.00095 -0.00531 -0.04064 -0.04613 -2.90809 D9 0.54229 -0.00200 -0.01086 -0.06883 -0.07982 0.46247 D10 -1.50944 -0.00063 -0.00740 -0.07216 -0.07933 -1.58877 D11 2.63841 -0.00220 -0.00689 -0.08354 -0.09061 2.54780 D12 -0.54231 0.00200 0.01086 0.06885 0.07984 -0.46248 D13 1.50933 0.00064 0.00740 0.07221 0.07938 1.58871 D14 -2.63839 0.00220 0.00688 0.08355 0.09061 -2.54778 Item Value Threshold Converged? Maximum Force 0.009039 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.109360 0.001800 NO RMS Displacement 0.037498 0.001200 NO Predicted change in Energy=-1.299422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665480 -0.962533 0.095817 2 1 0 -1.394925 -1.755228 0.154869 3 6 0 0.665587 -0.962480 0.095825 4 1 0 1.395154 -1.755056 0.154886 5 8 0 -1.143219 0.335286 -0.086184 6 8 0 1.143174 0.335438 -0.086193 7 6 0 -0.000038 1.136410 0.199017 8 1 0 -0.000093 1.392031 1.271524 9 1 0 -0.000110 2.026285 -0.429561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078862 0.000000 3 C 1.331067 2.208539 0.000000 4 H 2.208574 2.790079 1.078858 0.000000 5 O 1.394880 2.119365 2.233630 3.297117 0.000000 6 O 2.233626 3.297111 1.394923 2.119381 2.286393 7 C 2.204319 3.210799 2.204324 3.210776 1.424782 8 H 2.714589 3.619076 2.714612 3.619081 2.065627 9 H 3.106730 4.072703 3.106750 4.072699 2.069803 6 7 8 9 6 O 0.000000 7 C 1.424723 0.000000 8 H 2.065634 1.102548 0.000000 9 H 2.069774 1.089490 1.815480 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 0.976667 -0.665451 0.043730 2 1 0 1.769162 -1.394870 0.105716 3 6 0 0.976572 0.665616 0.043739 4 1 0 1.768900 1.395209 0.105734 5 8 0 -0.320453 -1.143231 -0.143073 6 8 0 -0.320679 1.143162 -0.143081 7 6 0 -1.122664 -0.000076 0.139161 8 1 0 -1.382253 -0.000141 1.210714 9 1 0 -2.010206 -0.000177 -0.492707 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9806272 8.5621623 4.5955694 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.9302212789 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000002 0.003665 0.000043 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110075755 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0088 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 -0.000880357 0.002091916 -0.001116385 2 1 -0.000046501 0.000399678 -0.000146154 3 6 0.000885427 0.002116385 -0.001117555 4 1 0.000044684 0.000396343 -0.000145847 5 8 -0.000978119 -0.002125526 0.001805210 6 8 0.000988929 -0.002147154 0.001804652 7 6 -0.000017025 -0.003034520 -0.001297239 8 1 0.000002478 0.001611967 0.001241723 9 1 0.000000484 0.000690910 -0.001028405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034520 RMS 0.001325228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462625 RMS 0.000842059 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.30D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0462D-01 Trust test= 9.23D-01 RLast= 2.35D-01 DXMaxT set to 7.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00930 0.02068 0.02421 0.02757 0.07538 Eigenvalues --- 0.10027 0.11389 0.11704 0.15966 0.16050 Eigenvalues --- 0.21997 0.24145 0.24667 0.28792 0.33425 Eigenvalues --- 0.33658 0.35646 0.35682 0.40074 0.42017 Eigenvalues --- 0.56750 RFO step: Lambda=-5.24843831D-04 EMin= 9.30466133D-03 Quartic linear search produced a step of 0.21085. Iteration 1 RMS(Cart)= 0.03570764 RMS(Int)= 0.00102787 Iteration 2 RMS(Cart)= 0.00108136 RMS(Int)= 0.00044382 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00044382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R2 2.51535 0.00104 0.00040 0.00089 0.00151 2.51687 R3 2.63594 -0.00245 -0.00167 -0.00595 -0.00754 2.62840 R4 2.03875 -0.00027 -0.00013 -0.00074 -0.00086 2.03788 R5 2.63602 -0.00246 -0.00169 -0.00599 -0.00759 2.62843 R6 2.69245 0.00038 -0.00380 0.00552 0.00153 2.69398 R7 2.69234 0.00040 -0.00378 0.00556 0.00160 2.69393 R8 2.08351 0.00158 -0.00694 0.01371 0.00677 2.09029 R9 2.05884 0.00116 -0.00469 0.01026 0.00557 2.06441 A1 2.31332 0.00006 -0.00034 -0.00067 -0.00074 2.31259 A2 2.04789 -0.00060 0.00152 -0.00636 -0.00458 2.04331 A3 1.92033 0.00055 -0.00117 0.00750 0.00577 1.92610 A4 2.31340 0.00006 -0.00035 -0.00070 -0.00078 2.31262 A5 1.92028 0.00055 -0.00116 0.00751 0.00579 1.92607 A6 2.04786 -0.00060 0.00152 -0.00634 -0.00456 2.04330 A7 1.79490 -0.00082 0.00665 0.00316 0.00843 1.80333 A8 1.79492 -0.00082 0.00664 0.00315 0.00842 1.80334 A9 1.86255 0.00090 -0.00028 0.01561 0.01396 1.87651 A10 1.90185 0.00008 0.00004 0.00483 0.00504 1.90689 A11 1.92167 -0.00029 -0.00119 -0.00718 -0.00797 1.91369 A12 1.90193 0.00007 0.00003 0.00480 0.00500 1.90693 A13 1.92170 -0.00029 -0.00120 -0.00719 -0.00799 1.91371 A14 1.95181 -0.00041 0.00251 -0.00948 -0.00700 1.94481 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.07663 0.00014 0.00032 0.00914 0.00953 3.08615 D3 -3.07664 -0.00014 -0.00031 -0.00916 -0.00954 -3.08618 D4 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00004 D5 2.90812 0.00034 0.00972 0.03199 0.04181 2.94993 D6 -0.28733 0.00047 0.00992 0.03974 0.04981 -0.23752 D7 0.28736 -0.00047 -0.00993 -0.03970 -0.04977 0.23759 D8 -2.90809 -0.00034 -0.00973 -0.03199 -0.04181 -2.94990 D9 0.46247 -0.00059 -0.01683 -0.06315 -0.08003 0.38244 D10 -1.58877 -0.00121 -0.01673 -0.07979 -0.09640 -1.68518 D11 2.54780 -0.00056 -0.01911 -0.06652 -0.08586 2.46194 D12 -0.46248 0.00059 0.01683 0.06313 0.08001 -0.38246 D13 1.58871 0.00121 0.01674 0.07979 0.09642 1.68513 D14 -2.54778 0.00056 0.01910 0.06649 0.08583 -2.46196 Item Value Threshold Converged? Maximum Force 0.002463 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.118653 0.001800 NO RMS Displacement 0.035656 0.001200 NO Predicted change in Energy=-3.000212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665876 -0.967067 0.090207 2 1 0 -1.394413 -1.761437 0.124274 3 6 0 0.665993 -0.967000 0.090227 4 1 0 1.394637 -1.761268 0.124306 5 8 0 -1.149792 0.330631 -0.037745 6 8 0 1.149750 0.330773 -0.037764 7 6 0 -0.000052 1.135992 0.210869 8 1 0 -0.000082 1.454819 1.270056 9 1 0 -0.000114 1.994708 -0.464430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078402 0.000000 3 C 1.331868 2.208520 0.000000 4 H 2.208536 2.789050 1.078400 0.000000 5 O 1.390888 2.112543 2.235463 3.297942 0.000000 6 O 2.235456 3.297933 1.390905 2.112551 2.299542 7 C 2.209239 3.216650 2.209241 3.216639 1.425593 8 H 2.775042 3.687991 2.775042 3.687981 2.072673 9 H 3.085932 4.049601 3.085945 4.049604 2.067116 6 7 8 9 6 O 0.000000 7 C 1.425567 0.000000 8 H 2.072677 1.106132 0.000000 9 H 2.067102 1.092438 1.816569 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 0.977798 -0.665908 0.036854 2 1 0 1.771269 -1.394470 0.087380 3 6 0 0.977771 0.665960 0.036876 4 1 0 1.771185 1.394580 0.087415 5 8 0 -0.316984 -1.149784 -0.117974 6 8 0 -0.317054 1.149758 -0.117990 7 6 0 -1.127290 -0.000020 0.113894 8 1 0 -1.468006 -0.000042 1.166244 9 1 0 -1.971822 -0.000054 -0.579062 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9967454 8.5366260 4.5662165 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8080844636 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003779 0.000031 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110404274 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0088 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 0.000896927 -0.000044673 -0.000291739 2 1 -0.000041268 -0.000039823 -0.000059246 3 6 -0.000896065 -0.000034100 -0.000296664 4 1 0.000040247 -0.000041253 -0.000059705 5 8 0.000545360 -0.001578090 0.000540990 6 8 -0.000539217 -0.001585360 0.000543844 7 6 -0.000007146 0.002715709 0.000174286 8 1 0.000000948 0.000235137 -0.001045556 9 1 0.000000214 0.000372453 0.000493790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715709 RMS 0.000791488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941800 RMS 0.000593224 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. Update second derivatives using D2CorX and points 2 3 4 DE= -3.29D-04 DEPred=-3.00D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.1850D+00 7.0768D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00617 0.02051 0.02422 0.02757 0.07474 Eigenvalues --- 0.09980 0.11509 0.11828 0.15976 0.16051 Eigenvalues --- 0.22159 0.24200 0.26128 0.28992 0.33575 Eigenvalues --- 0.35646 0.35679 0.36105 0.40280 0.42349 Eigenvalues --- 0.57882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92309390D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22589 -0.22589 Iteration 1 RMS(Cart)= 0.01797805 RMS(Int)= 0.00028154 Iteration 2 RMS(Cart)= 0.00026017 RMS(Int)= 0.00018471 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R2 2.51687 -0.00127 0.00034 -0.00313 -0.00271 2.51416 R3 2.62840 -0.00010 -0.00170 -0.00081 -0.00248 2.62592 R4 2.03788 0.00006 -0.00020 0.00018 -0.00001 2.03787 R5 2.62843 -0.00010 -0.00172 -0.00082 -0.00251 2.62592 R6 2.69398 0.00080 0.00035 0.00346 0.00374 2.69772 R7 2.69393 0.00081 0.00036 0.00348 0.00378 2.69771 R8 2.09029 -0.00093 0.00153 -0.00516 -0.00363 2.08666 R9 2.06441 -0.00001 0.00126 0.00000 0.00126 2.06567 A1 2.31259 0.00005 -0.00017 0.00023 0.00018 2.31276 A2 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A3 1.92610 -0.00009 0.00130 -0.00039 0.00069 1.92678 A4 2.31262 0.00005 -0.00018 0.00021 0.00014 2.31276 A5 1.92607 -0.00009 0.00131 -0.00037 0.00071 1.92678 A6 2.04330 0.00004 -0.00103 0.00020 -0.00072 2.04258 A7 1.80333 0.00114 0.00190 0.00958 0.01094 1.81427 A8 1.80334 0.00114 0.00190 0.00958 0.01093 1.81427 A9 1.87651 -0.00194 0.00315 -0.00701 -0.00441 1.87210 A10 1.90689 0.00036 0.00114 0.00109 0.00236 1.90925 A11 1.91369 0.00088 -0.00180 0.00543 0.00376 1.91745 A12 1.90693 0.00036 0.00113 0.00107 0.00233 1.90926 A13 1.91371 0.00088 -0.00181 0.00542 0.00375 1.91745 A14 1.94481 -0.00060 -0.00158 -0.00608 -0.00767 1.93714 D1 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D2 3.08615 -0.00005 0.00215 0.00098 0.00321 3.08936 D3 -3.08618 0.00005 -0.00216 -0.00092 -0.00316 -3.08934 D4 -0.00004 0.00000 -0.00001 0.00007 0.00007 0.00003 D5 2.94993 0.00005 0.00944 0.01306 0.02260 2.97253 D6 -0.23752 0.00001 0.01125 0.01381 0.02523 -0.21230 D7 0.23759 -0.00001 -0.01124 -0.01393 -0.02533 0.21226 D8 -2.94990 -0.00005 -0.00945 -0.01310 -0.02264 -2.97255 D9 0.38244 -0.00054 -0.01808 -0.02489 -0.04292 0.33952 D10 -1.68518 -0.00007 -0.02178 -0.02278 -0.04448 -1.72966 D11 2.46194 -0.00013 -0.01939 -0.01943 -0.03890 2.42304 D12 -0.38246 0.00054 0.01807 0.02493 0.04296 -0.33951 D13 1.68513 0.00007 0.02178 0.02284 0.04454 1.72967 D14 -2.46196 0.00013 0.01939 0.01947 0.03893 -2.42302 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.064141 0.001800 NO RMS Displacement 0.017907 0.001200 NO Predicted change in Energy=-6.243048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665156 -0.972349 0.088255 2 1 0 -1.393821 -1.767055 0.108750 3 6 0 0.665280 -0.972272 0.088250 4 1 0 1.394039 -1.766892 0.108739 5 8 0 -1.149522 0.326111 -0.013277 6 8 0 1.149495 0.326251 -0.013252 7 6 0 -0.000062 1.141106 0.215815 8 1 0 -0.000099 1.488761 1.263869 9 1 0 -0.000105 1.986492 -0.477150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078393 0.000000 3 C 1.330436 2.207260 0.000000 4 H 2.207261 2.787860 1.078393 0.000000 5 O 1.389575 2.110905 2.233744 3.296248 0.000000 6 O 2.233746 3.296251 1.389578 2.110908 2.299017 7 C 2.219305 3.226675 2.219306 3.226676 1.427571 8 H 2.807388 3.725198 2.807400 3.725215 2.074615 9 H 3.084917 4.046584 3.084915 4.046578 2.072004 6 7 8 9 6 O 0.000000 7 C 1.427565 0.000000 8 H 2.074616 1.104211 0.000000 9 H 2.071999 1.093104 1.810768 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 0.980679 -0.665207 0.033651 2 1 0 1.774434 -1.393910 0.076965 3 6 0 0.980666 0.665229 0.033638 4 1 0 1.774405 1.393950 0.076937 5 8 0 -0.314352 -1.149512 -0.105129 6 8 0 -0.314383 1.149505 -0.105118 7 6 0 -1.135536 -0.000012 0.100457 8 1 0 -1.513148 -0.000026 1.138094 9 1 0 -1.960671 -0.000018 -0.616502 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542497 8.5654430 4.5508117 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7135262494 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 0.001906 0.000008 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110471587 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0088 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 0.000348067 0.000065478 -0.000089659 2 1 -0.000108175 0.000083508 -0.000003382 3 6 -0.000347427 0.000067518 -0.000086154 4 1 0.000108399 0.000083599 -0.000002641 5 8 -0.000459172 0.000180219 0.000118253 6 8 0.000460168 0.000176414 0.000115664 7 6 -0.000002073 -0.000598498 0.000074525 8 1 0.000000489 0.000104555 -0.000027484 9 1 -0.000000276 -0.000162792 -0.000099122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598498 RMS 0.000213344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468358 RMS 0.000149016 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 2 3 4 5 DE= -6.73D-05 DEPred=-6.24D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1902D+00 3.4756D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00439 0.02039 0.02423 0.02757 0.07537 Eigenvalues --- 0.09884 0.11489 0.11824 0.15979 0.16011 Eigenvalues --- 0.22232 0.24208 0.28485 0.29901 0.33627 Eigenvalues --- 0.35612 0.35646 0.35801 0.40366 0.42515 Eigenvalues --- 0.58430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.02253122D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98786 0.14265 -0.13051 Iteration 1 RMS(Cart)= 0.00470235 RMS(Int)= 0.00010232 Iteration 2 RMS(Cart)= 0.00001938 RMS(Int)= 0.00010094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R2 2.51416 0.00002 0.00023 -0.00053 -0.00025 2.51391 R3 2.62592 -0.00006 -0.00095 0.00054 -0.00039 2.62552 R4 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R5 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R6 2.69772 -0.00003 0.00015 0.00025 0.00036 2.69808 R7 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R8 2.08666 0.00001 0.00093 -0.00119 -0.00026 2.08639 R9 2.06567 -0.00006 0.00071 -0.00062 0.00009 2.06576 A1 2.31276 0.00007 -0.00010 0.00051 0.00047 2.31323 A2 2.04258 -0.00021 -0.00059 -0.00071 -0.00124 2.04134 A3 1.92678 0.00015 0.00074 0.00022 0.00084 1.92763 A4 2.31276 0.00007 -0.00010 0.00051 0.00046 2.31323 A5 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A6 2.04258 -0.00021 -0.00059 -0.00071 -0.00124 2.04134 A7 1.81427 -0.00038 0.00097 -0.00027 0.00039 1.81466 A8 1.81427 -0.00038 0.00097 -0.00027 0.00038 1.81465 A9 1.87210 0.00047 0.00188 0.00033 0.00189 1.87399 A10 1.90925 -0.00005 0.00063 0.00023 0.00091 1.91017 A11 1.91745 -0.00020 -0.00109 -0.00033 -0.00134 1.91612 A12 1.90926 -0.00005 0.00062 0.00022 0.00090 1.91017 A13 1.91745 -0.00020 -0.00109 -0.00033 -0.00134 1.91612 A14 1.93714 0.00004 -0.00082 -0.00011 -0.00093 1.93621 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.08936 0.00003 0.00120 0.00030 0.00153 3.09090 D3 -3.08934 -0.00003 -0.00121 -0.00034 -0.00157 -3.09091 D4 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 D5 2.97253 0.00002 0.00518 0.00008 0.00529 2.97782 D6 -0.21230 0.00005 0.00619 0.00040 0.00664 -0.20566 D7 0.21226 -0.00005 -0.00619 -0.00034 -0.00657 0.20569 D8 -2.97255 -0.00002 -0.00518 -0.00005 -0.00527 -2.97782 D9 0.33952 0.00000 -0.00992 -0.00057 -0.01049 0.32903 D10 -1.72966 -0.00018 -0.01204 -0.00115 -0.01316 -1.74281 D11 2.42304 -0.00007 -0.01073 -0.00095 -0.01173 2.41130 D12 -0.33951 -0.00001 0.00992 0.00054 0.01047 -0.32904 D13 1.72967 0.00018 0.01204 0.00113 0.01314 1.74280 D14 -2.42302 0.00007 0.01073 0.00093 0.01171 -2.41131 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.015013 0.001800 NO RMS Displacement 0.004702 0.001200 NO Predicted change in Energy=-5.333180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665090 -0.972837 0.087438 2 1 0 -1.394139 -1.767297 0.104753 3 6 0 0.665214 -0.972757 0.087452 4 1 0 1.394358 -1.767130 0.104776 5 8 0 -1.150481 0.325564 -0.006840 6 8 0 1.150450 0.325699 -0.006843 7 6 0 -0.000064 1.140818 0.217667 8 1 0 -0.000082 1.496706 1.262808 9 1 0 -0.000116 1.981386 -0.481211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078415 0.000000 3 C 1.330305 2.207381 0.000000 4 H 2.207380 2.788497 1.078415 0.000000 5 O 1.389366 2.109949 2.234117 3.296670 0.000000 6 O 2.234115 3.296668 1.389365 2.109949 2.300931 7 C 2.219630 3.226969 2.219629 3.226967 1.427762 8 H 2.814671 3.733390 2.814663 3.733379 2.075330 9 H 3.081069 4.042187 3.081072 4.042191 2.071260 6 7 8 9 6 O 0.000000 7 C 1.427762 0.000000 8 H 2.075329 1.104072 0.000000 9 H 2.071262 1.093153 1.810115 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 0.980810 -0.665155 0.032667 2 1 0 1.774305 -1.394254 0.074595 3 6 0 0.980813 0.665149 0.032678 4 1 0 1.774313 1.394243 0.074611 5 8 0 -0.314076 -1.150465 -0.101804 6 8 0 -0.314067 1.150466 -0.101812 7 6 0 -1.135825 0.000004 0.097329 8 1 0 -1.523931 0.000011 1.130939 9 1 0 -1.954330 0.000003 -0.627263 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9571770 8.5602065 4.5473020 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6948919268 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000477 0.000008 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110477512 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0088 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 0.000138763 -0.000132580 -0.000047910 2 1 -0.000021258 0.000023442 0.000003350 3 6 -0.000139311 -0.000133443 -0.000050842 4 1 0.000021201 0.000023355 0.000003026 5 8 -0.000079173 0.000101275 0.000125848 6 8 0.000079431 0.000102984 0.000127516 7 6 0.000000352 0.000042314 -0.000122856 8 1 -0.000000287 -0.000032885 0.000013641 9 1 0.000000282 0.000005538 -0.000051772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139311 RMS 0.000078727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121968 RMS 0.000040076 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 3 4 5 6 DE= -5.92D-06 DEPred=-5.33D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.1902D+00 9.5034D-02 Trust test= 1.11D+00 RLast= 3.17D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.02038 0.02416 0.02757 0.07844 Eigenvalues --- 0.10092 0.11505 0.11840 0.15923 0.15980 Eigenvalues --- 0.22249 0.24187 0.28556 0.28993 0.33643 Eigenvalues --- 0.35646 0.35648 0.35720 0.40389 0.44111 Eigenvalues --- 0.58285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.68680205D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96455 0.08958 -0.00686 -0.04727 Iteration 1 RMS(Cart)= 0.00255256 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R2 2.51391 -0.00005 -0.00007 -0.00016 -0.00021 2.51371 R3 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R4 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R5 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R6 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R7 2.69808 0.00000 0.00027 0.00002 0.00027 2.69835 R8 2.08639 0.00000 0.00013 -0.00013 0.00001 2.08640 R9 2.06576 0.00004 0.00033 0.00004 0.00037 2.06613 A1 2.31323 0.00003 -0.00004 0.00021 0.00020 2.31342 A2 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04091 A3 1.92763 0.00000 0.00028 0.00005 0.00027 1.92789 A4 2.31323 0.00003 -0.00005 0.00021 0.00019 2.31342 A5 1.92763 0.00000 0.00028 0.00005 0.00027 1.92790 A6 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A7 1.81466 0.00000 0.00098 0.00001 0.00084 1.81549 A8 1.81465 0.00000 0.00098 0.00002 0.00084 1.81549 A9 1.87399 0.00002 0.00035 0.00026 0.00046 1.87445 A10 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A11 1.91612 0.00001 -0.00013 0.00009 0.00001 1.91612 A12 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A13 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A14 1.93621 0.00004 -0.00071 0.00051 -0.00021 1.93600 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.09090 0.00002 0.00057 0.00055 0.00114 3.09203 D3 -3.09091 -0.00002 -0.00057 -0.00053 -0.00111 -3.09202 D4 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00001 D5 2.97782 0.00002 0.00301 0.00013 0.00316 2.98099 D6 -0.20566 0.00004 0.00348 0.00057 0.00409 -0.20157 D7 0.20569 -0.00004 -0.00349 -0.00062 -0.00414 0.20155 D8 -2.97782 -0.00002 -0.00302 -0.00015 -0.00318 -2.98100 D9 0.32903 -0.00006 -0.00573 -0.00092 -0.00665 0.32238 D10 -1.74281 0.00000 -0.00650 -0.00023 -0.00671 -1.74952 D11 2.41130 -0.00003 -0.00575 -0.00061 -0.00638 2.40492 D12 -0.32904 0.00006 0.00574 0.00094 0.00667 -0.32237 D13 1.74280 0.00000 0.00650 0.00024 0.00673 1.74953 D14 -2.41131 0.00003 0.00575 0.00062 0.00640 -2.40492 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007924 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.314431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665035 -0.973366 0.086984 2 1 0 -1.394237 -1.767713 0.102609 3 6 0 0.665161 -0.973286 0.086983 4 1 0 1.394455 -1.767549 0.102608 5 8 0 -1.150787 0.325234 -0.003083 6 8 0 1.150760 0.325371 -0.003065 7 6 0 -0.000065 1.141146 0.218359 8 1 0 -0.000094 1.500899 1.262180 9 1 0 -0.000107 1.979417 -0.483575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078410 0.000000 3 C 1.330196 2.207369 0.000000 4 H 2.207368 2.788692 1.078410 0.000000 5 O 1.389398 2.109708 2.234263 3.296842 0.000000 6 O 2.234264 3.296844 1.389397 2.109708 2.301547 7 C 2.220496 3.227782 2.220497 3.227784 1.427904 8 H 2.818726 3.737922 2.818730 3.737931 2.075372 9 H 3.080031 4.040816 3.080028 4.040813 2.071535 6 7 8 9 6 O 0.000000 7 C 1.427906 0.000000 8 H 2.075373 1.104076 0.000000 9 H 2.071534 1.093347 1.810149 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 0.981142 -0.665098 0.032025 2 1 0 1.774532 -1.394347 0.073199 3 6 0 0.981142 0.665098 0.032018 4 1 0 1.774535 1.394345 0.073184 5 8 0 -0.313917 -1.150773 -0.099769 6 8 0 -0.313917 1.150774 -0.099763 7 6 0 -1.136462 -0.000001 0.095306 8 1 0 -1.529608 -0.000004 1.127013 9 1 0 -1.951718 0.000003 -0.633231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542826 8.5600456 4.5448458 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6753927912 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000242 -0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110478839 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0088 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 0.000052924 -0.000055890 -0.000020504 2 1 -0.000005699 0.000012028 -0.000000182 3 6 -0.000052781 -0.000056378 -0.000018653 4 1 0.000005844 0.000012245 0.000000187 5 8 -0.000010257 0.000047199 0.000038323 6 8 0.000009804 0.000046815 0.000037120 7 6 0.000000207 0.000047361 0.000006653 8 1 0.000000153 -0.000013720 -0.000040363 9 1 -0.000000196 -0.000039660 -0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056378 RMS 0.000031133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046722 RMS 0.000017351 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.33D-06 DEPred=-1.31D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.1902D+00 5.3644D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.02037 0.02415 0.02757 0.08125 Eigenvalues --- 0.10095 0.11509 0.11845 0.15863 0.15981 Eigenvalues --- 0.22260 0.24153 0.28742 0.29670 0.33653 Eigenvalues --- 0.35548 0.35646 0.35735 0.40403 0.42682 Eigenvalues --- 0.58064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.86073845D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40305 -0.24711 -0.13164 -0.03040 0.00609 Iteration 1 RMS(Cart)= 0.00204966 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03787 R2 2.51371 -0.00003 -0.00020 0.00003 -0.00016 2.51354 R3 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R4 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03788 R5 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R6 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R7 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R8 2.08640 -0.00004 -0.00017 -0.00007 -0.00024 2.08616 R9 2.06613 -0.00003 0.00016 -0.00010 0.00005 2.06618 A1 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A2 2.04091 -0.00001 -0.00035 0.00006 -0.00029 2.04062 A3 1.92789 0.00000 0.00022 -0.00006 0.00016 1.92805 A4 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A5 1.92790 0.00000 0.00022 -0.00006 0.00016 1.92806 A6 2.04092 -0.00001 -0.00035 0.00006 -0.00029 2.04062 A7 1.81549 0.00001 0.00061 0.00009 0.00070 1.81619 A8 1.81549 0.00001 0.00061 0.00009 0.00069 1.81619 A9 1.87445 0.00000 0.00029 -0.00004 0.00024 1.87469 A10 1.91005 0.00000 0.00012 0.00006 0.00018 1.91023 A11 1.91612 0.00000 -0.00007 -0.00014 -0.00020 1.91592 A12 1.91005 0.00000 0.00012 0.00005 0.00018 1.91023 A13 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A14 1.93600 0.00001 -0.00037 0.00019 -0.00018 1.93582 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.09203 0.00000 0.00072 0.00000 0.00072 3.09275 D3 -3.09202 -0.00001 -0.00071 -0.00004 -0.00075 -3.09277 D4 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 D5 2.98099 0.00001 0.00239 0.00004 0.00244 2.98343 D6 -0.20157 0.00001 0.00299 0.00008 0.00308 -0.19849 D7 0.20155 -0.00001 -0.00301 -0.00001 -0.00302 0.19852 D8 -2.98100 -0.00001 -0.00240 -0.00002 -0.00242 -2.98342 D9 0.32238 -0.00002 -0.00487 -0.00009 -0.00496 0.31742 D10 -1.74952 -0.00001 -0.00525 -0.00016 -0.00541 -1.75493 D11 2.40492 -0.00002 -0.00482 -0.00035 -0.00517 2.39976 D12 -0.32237 0.00002 0.00488 0.00007 0.00494 -0.31743 D13 1.74953 0.00001 0.00525 0.00014 0.00539 1.75492 D14 -2.40492 0.00002 0.00483 0.00032 0.00515 -2.39977 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006577 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-3.090730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664992 -0.973770 0.086633 2 1 0 -1.394314 -1.768017 0.100845 3 6 0 0.665116 -0.973690 0.086646 4 1 0 1.394533 -1.767850 0.100869 5 8 0 -1.150954 0.324980 -0.000158 6 8 0 1.150923 0.325115 -0.000161 7 6 0 -0.000065 1.141394 0.219060 8 1 0 -0.000082 1.504379 1.261629 9 1 0 -0.000115 1.977610 -0.485364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078397 0.000000 3 C 1.330109 2.207354 0.000000 4 H 2.207353 2.788847 1.078397 0.000000 5 O 1.389404 2.109517 2.234321 3.296915 0.000000 6 O 2.234320 3.296913 1.389402 2.109515 2.301878 7 C 2.221168 3.228402 2.221166 3.228401 1.427983 8 H 2.822046 3.741641 2.822038 3.741630 2.075474 9 H 3.078943 4.039450 3.078945 4.039453 2.071483 6 7 8 9 6 O 0.000000 7 C 1.427985 0.000000 8 H 2.075473 1.103950 0.000000 9 H 2.071486 1.093376 1.809953 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 0.981391 -0.665059 0.031553 2 1 0 1.774683 -1.394433 0.072076 3 6 0 0.981397 0.665049 0.031563 4 1 0 1.774697 1.394414 0.072093 5 8 0 -0.313802 -1.150937 -0.098224 6 8 0 -0.313787 1.150940 -0.098233 7 6 0 -1.136956 0.000006 0.093821 8 1 0 -1.534288 0.000015 1.123789 9 1 0 -1.949372 0.000008 -0.637925 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5606268 4.5431929 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6644242608 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000202 0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110479150 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0088 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 -0.000005191 -0.000003704 -0.000000078 2 1 0.000000441 -0.000000440 0.000000758 3 6 0.000004672 -0.000005040 -0.000002815 4 1 -0.000000515 -0.000000462 0.000000364 5 8 -0.000001426 0.000006857 0.000007571 6 8 0.000001125 0.000009032 0.000009277 7 6 0.000001083 -0.000004201 -0.000013180 8 1 -0.000000391 -0.000006813 0.000000226 9 1 0.000000202 0.000004772 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013180 RMS 0.000004865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006352 RMS 0.000003106 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -3.12D-07 DEPred=-3.09D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.39D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.02036 0.02412 0.02757 0.08197 Eigenvalues --- 0.10059 0.11511 0.11848 0.15852 0.15981 Eigenvalues --- 0.22268 0.24091 0.28639 0.29685 0.33659 Eigenvalues --- 0.34971 0.35646 0.35728 0.40412 0.41315 Eigenvalues --- 0.58013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96423 0.12133 -0.09554 0.00783 0.00214 Iteration 1 RMS(Cart)= 0.00006106 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R2 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R3 2.62559 0.00000 0.00001 -0.00001 0.00001 2.62560 R4 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62559 0.00001 0.00001 0.00000 0.00001 2.62560 R6 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69849 R7 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R8 2.08616 0.00000 0.00002 -0.00003 -0.00001 2.08615 R9 2.06618 0.00001 0.00003 -0.00001 0.00002 2.06620 A1 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A2 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A3 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A4 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A5 1.92806 0.00000 0.00001 0.00000 0.00001 1.92806 A6 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A7 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 A8 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 A9 1.87469 0.00001 0.00002 0.00001 0.00003 1.87472 A10 1.91023 -0.00001 -0.00003 -0.00002 -0.00005 1.91018 A11 1.91592 0.00000 0.00001 0.00001 0.00002 1.91595 A12 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91019 A13 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A14 1.93582 0.00000 0.00001 -0.00001 0.00001 1.93583 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.09275 0.00000 0.00005 0.00001 0.00006 3.09282 D3 -3.09277 0.00000 -0.00005 0.00001 -0.00004 -3.09280 D4 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D5 2.98343 0.00000 0.00008 0.00000 0.00008 2.98351 D6 -0.19849 0.00000 0.00012 -0.00001 0.00010 -0.19839 D7 0.19852 0.00000 -0.00013 -0.00003 -0.00016 0.19836 D8 -2.98342 0.00000 -0.00008 -0.00001 -0.00010 -2.98352 D9 0.31742 0.00000 -0.00019 0.00000 -0.00020 0.31722 D10 -1.75493 0.00000 -0.00015 0.00001 -0.00014 -1.75508 D11 2.39976 0.00000 -0.00016 0.00002 -0.00014 2.39962 D12 -0.31743 0.00000 0.00020 0.00002 0.00022 -0.31721 D13 1.75492 0.00000 0.00016 0.00000 0.00016 1.75508 D14 -2.39977 0.00000 0.00016 -0.00001 0.00016 -2.39961 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.531180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.104 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5588 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.919 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.4694 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.4694 -DE/DX = 0.0 ! ! A6 A(4,3,6) 116.919 -DE/DX = 0.0 ! ! A7 A(1,5,7) 104.0601 -DE/DX = 0.0 ! ! A8 A(3,6,7) 104.06 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4117 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4482 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.7742 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4479 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.7742 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 177.2017 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.2025 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 170.9378 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -11.3726 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 11.3744 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -170.9372 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 18.1866 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -100.5502 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 137.4958 -DE/DX = 0.0 ! ! D12 D(3,6,7,5) -18.1872 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) 100.5497 -DE/DX = 0.0 ! ! D14 D(3,6,7,9) -137.4965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664992 -0.973770 0.086633 2 1 0 -1.394314 -1.768017 0.100845 3 6 0 0.665116 -0.973690 0.086646 4 1 0 1.394533 -1.767850 0.100869 5 8 0 -1.150954 0.324980 -0.000158 6 8 0 1.150923 0.325115 -0.000161 7 6 0 -0.000065 1.141394 0.219060 8 1 0 -0.000082 1.504379 1.261629 9 1 0 -0.000115 1.977610 -0.485364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078397 0.000000 3 C 1.330109 2.207354 0.000000 4 H 2.207353 2.788847 1.078397 0.000000 5 O 1.389404 2.109517 2.234321 3.296915 0.000000 6 O 2.234320 3.296913 1.389402 2.109515 2.301878 7 C 2.221168 3.228402 2.221166 3.228401 1.427983 8 H 2.822046 3.741641 2.822038 3.741630 2.075474 9 H 3.078943 4.039450 3.078945 4.039453 2.071483 6 7 8 9 6 O 0.000000 7 C 1.427985 0.000000 8 H 2.075473 1.103950 0.000000 9 H 2.071486 1.093376 1.809953 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 0.981391 -0.665059 0.031553 2 1 0 1.774683 -1.394433 0.072076 3 6 0 0.981397 0.665049 0.031563 4 1 0 1.774697 1.394414 0.072093 5 8 0 -0.313802 -1.150937 -0.098224 6 8 0 -0.313787 1.150940 -0.098233 7 6 0 -1.136956 0.000006 0.093821 8 1 0 -1.534288 0.000015 1.123789 9 1 0 -1.949372 0.000008 -0.637925 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5606268 4.5431929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824606 0.372554 0.629360 -0.041800 0.249820 -0.046102 2 H 0.372554 0.529479 -0.041800 0.000924 -0.034818 0.002674 3 C 0.629360 -0.041800 4.824606 0.372554 -0.046102 0.249820 4 H -0.041800 0.000924 0.372554 0.529479 0.002674 -0.034818 5 O 0.249820 -0.034818 -0.046102 0.002674 8.165784 -0.042693 6 O -0.046102 0.002674 0.249820 -0.034818 -0.042693 8.165783 7 C -0.060699 0.006379 -0.060699 0.006379 0.264420 0.264420 8 H 0.007492 -0.000051 0.007491 -0.000051 -0.054131 -0.054131 9 H 0.004577 -0.000197 0.004577 -0.000197 -0.032262 -0.032262 7 8 9 1 C -0.060699 0.007492 0.004577 2 H 0.006379 -0.000051 -0.000197 3 C -0.060699 0.007491 0.004577 4 H 0.006379 -0.000051 -0.000197 5 O 0.264420 -0.054131 -0.032262 6 O 0.264420 -0.054131 -0.032262 7 C 4.655110 0.352117 0.370653 8 H 0.352117 0.673690 -0.067026 9 H 0.370653 -0.067026 0.593375 Mulliken charges: 1 1 C 0.060193 2 H 0.164857 3 C 0.060192 4 H 0.164857 5 O -0.472692 6 O -0.472691 7 C 0.201920 8 H 0.134601 9 H 0.158762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225051 3 C 0.225049 5 O -0.472692 6 O -0.472691 7 C 0.495283 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1013 YYY= -0.0001 ZZZ= -0.8353 XYY= 6.3067 XXY= 0.0001 XXZ= -0.3975 XZZ= -3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0001 XXXZ= 3.0414 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= 0.0871 ZZXY= 0.0000 N-N= 1.776644242608D+02 E-N=-9.803345510292D+02 KE= 2.647884094618D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C3H4O2|SR2815|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.6649922052,-0.973770274,0.0866 328572|H,-1.3943143617,-1.7680165556,0.1008453462|C,0.6651164769,-0.97 36899573,0.086646231|H,1.3945327281,-1.7678498076,0.1008689142|O,-1.15 09542923,0.324980268,-0.000157901|O,1.150923287,0.3251151767,-0.000160 5752|C,-0.0000646449,1.1413939469,0.2190604904|H,-0.0000816786,1.50437 88971,1.2616286473|H,-0.0001153094,1.9776103059,-0.4853640101||Version =EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=8.595e-009|RMSF=4.865 e-006|Dipole=0.0000143,-0.2388792,0.1446918|Quadrupole=-2.2563342,3.54 73985,-1.2910643,-0.0003425,0.0000252,0.0860723|PG=C01 [X(C3H4O2)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:42:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6649922052,-0.973770274,0.0866328572 H,0,-1.3943143617,-1.7680165556,0.1008453462 C,0,0.6651164769,-0.9736899573,0.086646231 H,0,1.3945327281,-1.7678498076,0.1008689142 O,0,-1.1509542923,0.324980268,-0.000157901 O,0,1.150923287,0.3251151767,-0.0001605752 C,0,-0.0000646449,1.1413939469,0.2190604904 H,0,-0.0000816786,1.5043788971,1.2616286473 H,0,-0.0001153094,1.9776103059,-0.4853640101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3301 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.428 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.104 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5588 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.919 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.4694 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5587 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.4694 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 116.919 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 104.0601 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 104.06 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4117 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.4482 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.7742 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.4479 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.7742 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 177.2017 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -177.2025 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 170.9378 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -11.3726 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 11.3744 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) -170.9372 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 18.1866 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -100.5502 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 137.4958 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) -18.1872 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) 100.5497 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) -137.4965 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 -0.664992 -0.973770 0.086633 2 1 0 -1.394314 -1.768017 0.100845 3 6 0 0.665116 -0.973690 0.086646 4 1 0 1.394533 -1.767850 0.100869 5 8 0 -1.150954 0.324980 -0.000158 6 8 0 1.150923 0.325115 -0.000161 7 6 0 -0.000065 1.141394 0.219060 8 1 0 -0.000082 1.504379 1.261629 9 1 0 -0.000115 1.977610 -0.485364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078397 0.000000 3 C 1.330109 2.207354 0.000000 4 H 2.207353 2.788847 1.078397 0.000000 5 O 1.389404 2.109517 2.234321 3.296915 0.000000 6 O 2.234320 3.296913 1.389402 2.109515 2.301878 7 C 2.221168 3.228402 2.221166 3.228401 1.427983 8 H 2.822046 3.741641 2.822038 3.741630 2.075474 9 H 3.078943 4.039450 3.078945 4.039453 2.071483 6 7 8 9 6 O 0.000000 7 C 1.427985 0.000000 8 H 2.075473 1.103950 0.000000 9 H 2.071486 1.093376 1.809953 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 0.981391 -0.665059 0.031553 2 1 0 1.774683 -1.394433 0.072076 3 6 0 0.981397 0.665049 0.031563 4 1 0 1.774697 1.394414 0.072093 5 8 0 -0.313802 -1.150937 -0.098224 6 8 0 -0.313787 1.150940 -0.098233 7 6 0 -1.136956 0.000006 0.093821 8 1 0 -1.534288 0.000015 1.123789 9 1 0 -1.949372 0.000008 -0.637925 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5606268 4.5431929 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6644242608 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Dioxole_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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(RB3LYP) = -267.110479150 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.56D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.64D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824606 0.372554 0.629360 -0.041800 0.249820 -0.046102 2 H 0.372554 0.529479 -0.041800 0.000924 -0.034818 0.002674 3 C 0.629360 -0.041800 4.824607 0.372554 -0.046102 0.249820 4 H -0.041800 0.000924 0.372554 0.529479 0.002674 -0.034818 5 O 0.249820 -0.034818 -0.046102 0.002674 8.165783 -0.042693 6 O -0.046102 0.002674 0.249820 -0.034818 -0.042693 8.165783 7 C -0.060699 0.006379 -0.060699 0.006379 0.264420 0.264420 8 H 0.007492 -0.000051 0.007491 -0.000051 -0.054131 -0.054131 9 H 0.004577 -0.000197 0.004577 -0.000197 -0.032262 -0.032262 7 8 9 1 C -0.060699 0.007492 0.004577 2 H 0.006379 -0.000051 -0.000197 3 C -0.060699 0.007491 0.004577 4 H 0.006379 -0.000051 -0.000197 5 O 0.264420 -0.054131 -0.032262 6 O 0.264420 -0.054131 -0.032262 7 C 4.655110 0.352117 0.370653 8 H 0.352117 0.673690 -0.067026 9 H 0.370653 -0.067026 0.593375 Mulliken charges: 1 1 C 0.060194 2 H 0.164857 3 C 0.060191 4 H 0.164857 5 O -0.472691 6 O -0.472691 7 C 0.201920 8 H 0.134601 9 H 0.158762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225051 3 C 0.225048 5 O -0.472691 6 O -0.472691 7 C 0.495283 APT charges: 1 1 C 0.237571 2 H 0.082462 3 C 0.237570 4 H 0.082462 5 O -0.633407 6 O -0.633406 7 C 0.770034 8 H -0.097170 9 H -0.046116 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320033 3 C 0.320032 5 O -0.633407 6 O -0.633406 7 C 0.626748 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1013 YYY= -0.0001 ZZZ= -0.8353 XYY= 6.3067 XXY= 0.0001 XXZ= -0.3975 XZZ= -3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0001 XXXZ= 3.0414 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= 0.0871 ZZXY= 0.0000 N-N= 1.776644242608D+02 E-N=-9.803345500448D+02 KE= 2.647884091527D+02 Exact polarizability: 40.131 0.000 37.495 -0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.277 0.489 0.000 30.556 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 --- -0.0007 -0.0007 0.0014 1.6210 5.3654 6.2616 Low frequencies --- 152.6180 509.6675 715.4944 Diagonal vibrational polarizability: 4.9485004 3.8899787 16.5778534 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 -- 152.6179 509.6675 715.4944 Red. masses -- 2.6202 4.5514 1.4441 Frc consts -- 0.0360 0.6966 0.4356 IR Inten -- 11.3019 0.1349 44.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.34 -0.02 0.00 -0.09 2 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 -0.02 0.05 0.69 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 -0.02 0.00 -0.09 4 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 -0.02 -0.05 0.69 5 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 -0.09 0.02 6 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 0.09 0.02 7 6 0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 0.01 8 1 0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 0.01 9 1 -0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 724.7292 780.2698 885.4644 Red. masses -- 3.6427 1.2719 8.1836 Frc consts -- 1.1273 0.4562 3.7804 IR Inten -- 13.0468 0.2019 15.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 2 1 -0.13 -0.22 0.53 -0.06 -0.01 0.70 -0.20 0.34 -0.16 3 6 0.11 -0.01 -0.07 0.00 0.01 0.11 0.19 0.33 0.00 4 1 -0.13 0.22 0.53 0.06 -0.01 -0.70 0.20 0.34 0.16 5 8 -0.01 0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 6 8 -0.01 -0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 7 6 -0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 8 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 9 1 -0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 7 8 9 A A A Frequencies -- 943.9599 1008.9150 1023.8427 Red. masses -- 3.4676 4.6313 5.4006 Frc consts -- 1.8205 2.7776 3.3355 IR Inten -- 90.8677 15.8305 15.8747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 0.32 -0.03 -0.01 0.22 0.00 0.02 2 1 -0.33 -0.32 -0.10 0.50 0.16 -0.01 0.32 0.08 -0.01 3 6 0.05 -0.03 0.02 -0.32 -0.03 0.01 0.22 0.00 0.02 4 1 0.33 -0.32 0.10 -0.50 0.16 0.01 0.32 -0.08 -0.01 5 8 -0.02 0.19 0.04 -0.19 0.05 0.00 0.01 -0.17 -0.07 6 8 0.02 0.19 -0.04 0.19 0.05 0.00 0.01 0.17 -0.07 7 6 0.00 -0.34 0.00 0.00 -0.14 0.00 -0.45 0.00 0.12 8 1 0.00 -0.18 0.00 0.00 0.38 0.00 -0.49 0.00 0.08 9 1 0.00 -0.58 0.00 0.00 0.11 0.00 -0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1121.0463 1167.2058 1205.5273 Red. masses -- 1.7688 1.5617 2.3232 Frc consts -- 1.3097 1.2535 1.9892 IR Inten -- 34.1602 14.4593 171.1794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.01 -0.02 0.03 -0.01 -0.11 -0.02 -0.01 2 1 0.31 0.54 0.03 0.13 0.20 0.03 -0.50 -0.43 -0.04 3 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.01 -0.11 0.02 -0.01 4 1 0.31 -0.54 0.03 0.13 -0.20 0.03 -0.50 0.43 -0.04 5 8 0.08 0.04 -0.02 0.04 0.03 0.05 0.17 -0.02 0.00 6 8 0.08 -0.04 -0.02 0.04 -0.03 0.05 0.17 0.02 0.00 7 6 -0.04 0.00 0.09 -0.09 0.00 -0.16 -0.12 0.00 0.03 8 1 -0.32 0.00 -0.01 0.58 0.00 0.09 -0.05 0.00 0.05 9 1 0.19 0.00 -0.16 -0.59 0.00 0.37 -0.10 0.00 0.02 13 14 15 A A A Frequencies -- 1220.6208 1315.5651 1466.7253 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7432 2.4711 8.3140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.08 -0.06 -0.01 -0.06 -0.04 -0.01 2 1 0.06 0.10 0.00 0.40 0.46 0.04 0.12 0.17 0.01 3 6 0.03 0.00 0.01 0.08 -0.06 0.01 0.06 -0.04 0.01 4 1 -0.06 0.10 0.00 -0.40 0.46 -0.04 -0.12 0.17 -0.01 5 8 -0.01 -0.01 -0.03 -0.02 0.04 0.01 0.05 0.02 0.00 6 8 0.01 -0.01 0.03 0.02 0.04 -0.01 -0.05 0.02 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.63 0.00 0.00 -0.45 0.00 0.00 0.71 0.00 9 1 0.00 -0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1567.4276 1702.6838 2973.7640 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9333 5.5879 IR Inten -- 7.2734 29.6363 125.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 6 8 0.01 0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 7 6 0.09 0.00 -0.02 0.03 0.00 0.01 0.04 0.00 -0.07 8 1 -0.65 0.00 -0.27 0.04 0.00 0.00 -0.33 0.00 0.92 9 1 -0.45 0.00 0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 19 20 21 A A A Frequencies -- 3115.3525 3300.8447 3326.2105 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9878 7.2551 IR Inten -- 50.2908 1.4521 1.6060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 -0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 -0.01 0.00 0.00 0.52 0.48 0.03 0.51 0.48 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60058 210.81882 397.24072 X 0.00002 0.99999 -0.00426 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95206 8.56063 4.54319 Zero-point vibrational energy 180803.2 (Joules/Mol) 43.21300 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.58 733.30 1029.44 1042.72 1122.63 (Kelvin) 1273.98 1358.15 1451.60 1473.08 1612.93 1679.35 1734.48 1756.20 1892.80 2110.29 2255.18 2449.78 4278.58 4482.29 4749.17 4785.67 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571252D-19 -19.243172 -44.309042 Total V=0 0.270483D+13 12.432140 28.626061 Vib (Bot) 0.511221D-31 -31.291391 -72.051091 Vib (Bot) 1 0.132759D+01 0.123065 0.283368 Vib (Bot) 2 0.319694D+00 -0.495265 -1.140391 Vib (V=0) 0.242059D+01 0.383921 0.884011 Vib (V=0) 1 0.191863D+01 0.282991 0.651610 Vib (V=0) 2 0.109347D+01 0.038806 0.089354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465129D+05 4.667574 10.747486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005261 -0.000003639 -0.000000084 2 1 0.000000462 -0.000000434 0.000000757 3 6 0.000004646 -0.000005103 -0.000002808 4 1 -0.000000489 -0.000000481 0.000000363 5 8 -0.000001358 0.000006812 0.000007580 6 8 0.000001144 0.000009114 0.000009273 7 6 0.000001019 -0.000004222 -0.000013179 8 1 -0.000000376 -0.000006816 0.000000220 9 1 0.000000213 0.000004770 -0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013179 RMS 0.000004871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006340 RMS 0.000003109 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 --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26676 0.29227 0.32175 Eigenvalues --- 0.34981 0.37904 0.38482 0.38965 0.42465 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 72.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R2 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R3 2.62559 0.00000 0.00000 0.00001 0.00001 2.62560 R4 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 R6 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R7 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69849 R8 2.08616 0.00000 0.00000 -0.00001 -0.00001 2.08616 R9 2.06618 0.00001 0.00000 0.00002 0.00002 2.06620 A1 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A2 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A3 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A4 2.31359 0.00000 0.00000 0.00000 0.00000 2.31358 A5 1.92806 0.00000 0.00000 0.00001 0.00001 1.92806 A6 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A7 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A8 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A9 1.87469 0.00001 0.00000 0.00003 0.00003 1.87472 A10 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A11 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A12 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A13 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A14 1.93582 0.00000 0.00000 0.00001 0.00001 1.93583 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.09275 0.00000 0.00000 0.00006 0.00006 3.09281 D3 -3.09277 0.00000 0.00000 -0.00004 -0.00004 -3.09281 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 2.98343 0.00000 0.00000 0.00008 0.00008 2.98351 D6 -0.19849 0.00000 0.00000 0.00011 0.00011 -0.19838 D7 0.19852 0.00000 0.00000 -0.00014 -0.00014 0.19838 D8 -2.98342 0.00000 0.00000 -0.00009 -0.00009 -2.98351 D9 0.31742 0.00000 0.00000 -0.00019 -0.00019 0.31723 D10 -1.75493 0.00000 0.00000 -0.00014 -0.00014 -1.75507 D11 2.39976 0.00000 0.00000 -0.00013 -0.00013 2.39962 D12 -0.31743 0.00000 0.00000 0.00020 0.00020 -0.31723 D13 1.75492 0.00000 0.00000 0.00014 0.00014 1.75507 D14 -2.39977 0.00000 0.00000 0.00014 0.00014 -2.39962 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.311373D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.104 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5588 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.919 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.4694 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.4694 -DE/DX = 0.0 ! ! A6 A(4,3,6) 116.919 -DE/DX = 0.0 ! ! A7 A(1,5,7) 104.0601 -DE/DX = 0.0 ! ! A8 A(3,6,7) 104.06 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4117 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4482 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.7742 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4479 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.7742 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 177.2017 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.2025 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 170.9378 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -11.3726 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 11.3744 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -170.9372 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 18.1866 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -100.5502 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 137.4958 -DE/DX = 0.0 ! ! D12 D(3,6,7,5) -18.1872 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) 100.5497 -DE/DX = 0.0 ! ! D14 D(3,6,7,9) -137.4965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C3H4O2|SR2815|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.6649922052,-0.973770274,0.086 6328572|H,-1.3943143617,-1.7680165556,0.1008453462|C,0.6651164769,-0.9 736899573,0.086646231|H,1.3945327281,-1.7678498076,0.1008689142|O,-1.1 509542923,0.324980268,-0.000157901|O,1.150923287,0.3251151767,-0.00016 05752|C,-0.0000646449,1.1413939469,0.2190604904|H,-0.0000816786,1.5043 788971,1.2616286473|H,-0.0001153094,1.9776103059,-0.4853640101||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=4.217e-009|RMSF=4.87 1e-006|ZeroPoint=0.0688643|Thermal=0.0731144|Dipole=0.0000127,-0.23887 89,0.1446916|DipoleDeriv=0.2655336,-0.3139705,0.0184933,-0.350874,0.56 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163,-0.00505315,-0.00000968,0.22078401,-0.00043438,-0.00277742,-0.0004 9508,0.00016896,-0.00036773,0.00009845,0.00043476,-0.00277737,-0.00049 506,-0.00016893,-0.00036776,0.00009845,0.00046631,-0.00729231,0.012258 68,-0.00046541,-0.00729253,0.01225864,-0.00000839,0.13730138,-0.185438 46,-0.00000138,0.02281454,-0.01934759,0.00000845,-0.13924081,0.1810619 8||0.00000526,0.00000364,0.00000008,-0.00000046,0.00000043,-0.00000076 ,-0.00000465,0.00000510,0.00000281,0.00000049,0.00000048,-0.00000036,0 .00000136,-0.00000681,-0.00000758,-0.00000114,-0.00000911,-0.00000927, -0.00000102,0.00000422,0.00001318,0.00000038,0.00000682,-0.00000022,-0 .00000021,-0.00000477,0.00000212|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:43:07 2018.