Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. 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 26-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/11=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=101,11=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; 1/11=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=101,11=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; 1/11=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 -1.00561 0.67261 0.00001 O 0.35362 1.13191 0.39827 C 1.18327 0.00017 0.00007 C -0.96091 -0.70626 -0.38301 H -1.73873 1.44978 0.00049 H 1.53362 0.17098 -1.02589 H 1.95789 -0.14755 0.76337 H -1.68976 -1.48665 -0.41742 O 0.30777 -1.16653 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 estimate D2E/DX2 ! ! R2 R(1,4) 1.4318 estimate D2E/DX2 ! ! R3 R(1,5) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.4587 estimate D2E/DX2 ! ! R5 R(3,6) 1.0975 estimate D2E/DX2 ! ! R6 R(3,7) 1.0975 estimate D2E/DX2 ! ! R7 R(3,9) 1.4587 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8843 estimate D2E/DX2 ! ! A2 A(2,1,5) 113.6969 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.2263 estimate D2E/DX2 ! ! A4 A(1,2,3) 101.9383 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.4219 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.4215 estimate D2E/DX2 ! ! A7 A(2,3,9) 106.2131 estimate D2E/DX2 ! ! A8 A(6,3,7) 116.474 estimate D2E/DX2 ! ! A9 A(6,3,9) 108.4241 estimate D2E/DX2 ! ! A10 A(7,3,9) 108.4214 estimate D2E/DX2 ! ! A11 A(1,4,8) 133.6922 estimate D2E/DX2 ! ! A12 A(1,4,9) 105.7333 estimate D2E/DX2 ! ! A13 A(8,4,9) 112.7106 estimate D2E/DX2 ! ! A14 A(3,9,4) 106.2827 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 9.1468 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -166.6457 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 156.1175 estimate D2E/DX2 ! ! D4 D(2,1,4,9) 10.6436 estimate D2E/DX2 ! ! D5 D(5,1,4,8) -29.4555 estimate D2E/DX2 ! ! D6 D(5,1,4,9) -174.9294 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 91.4823 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -141.2033 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -24.8622 estimate D2E/DX2 ! ! D10 D(2,3,9,4) 33.04 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -83.303 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 149.3812 estimate D2E/DX2 ! ! D13 D(1,4,9,3) -26.3971 estimate D2E/DX2 ! ! D14 D(8,4,9,3) 179.979 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 -1.005605 0.672613 0.000011 2 8 0 0.353624 1.131908 0.398275 3 6 0 1.183269 0.000168 0.000066 4 6 0 -0.960913 -0.706257 -0.383009 5 1 0 -1.738728 1.449778 0.000490 6 1 0 1.533624 0.170979 -1.025889 7 1 0 1.957889 -0.147552 0.763370 8 1 0 -1.689759 -1.486655 -0.417418 9 8 0 0.307773 -1.166533 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.488983 0.000000 3 C 2.289837 1.458669 0.000000 4 C 1.431776 2.391079 2.289825 0.000000 5 H 1.068389 2.153419 3.261815 2.323909 0.000000 6 H 2.784205 2.084233 1.097502 2.721315 3.660201 7 H 3.168230 2.084221 1.097493 3.185238 4.098588 8 H 2.303205 3.420181 3.261783 1.068374 2.966426 9 O 2.259960 2.333142 1.458658 1.402896 3.321634 6 7 8 9 6 H 0.000000 7 H 1.866256 0.000000 8 H 3.675349 4.061132 0.000000 9 O 2.084252 2.084211 2.065636 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 0.678633 1.027398 0.009927 2 8 0 -0.802319 0.958101 -0.128095 3 6 0 -1.065621 -0.449648 0.148724 4 6 0 1.218774 -0.293063 0.130814 5 1 0 1.058448 2.024408 0.066194 6 1 0 -1.259155 -0.561532 1.223218 7 1 0 -1.856701 -0.794388 -0.529389 8 1 0 2.177638 -0.719425 -0.069730 9 8 0 0.163450 -1.165249 -0.175291 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6129785 7.8761372 4.3261756 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 172.7041223402 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= 95 RedAO= T EigKep= 3.62D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363506. 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) = -267.092611171 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0106 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17883 -19.17604 -10.29583 -10.25488 -10.25289 Alpha occ. eigenvalues -- -1.08140 -0.99245 -0.75312 -0.64001 -0.60936 Alpha occ. eigenvalues -- -0.52665 -0.50111 -0.44985 -0.42520 -0.38565 Alpha occ. eigenvalues -- -0.36682 -0.34441 -0.31957 -0.20107 Alpha virt. eigenvalues -- -0.00534 0.09186 0.11169 0.12069 0.14072 Alpha virt. eigenvalues -- 0.15430 0.16444 0.18088 0.28184 0.33453 Alpha virt. eigenvalues -- 0.48930 0.51655 0.52167 0.53763 0.57646 Alpha virt. eigenvalues -- 0.58666 0.60166 0.65202 0.72627 0.78755 Alpha virt. eigenvalues -- 0.79711 0.84306 0.86007 0.88762 0.91174 Alpha virt. eigenvalues -- 0.94763 0.98875 1.04258 1.05504 1.16081 Alpha virt. eigenvalues -- 1.21530 1.23070 1.30309 1.40184 1.44077 Alpha virt. eigenvalues -- 1.52671 1.57090 1.59821 1.69850 1.71337 Alpha virt. eigenvalues -- 1.81920 1.83844 1.89140 1.92651 1.94050 Alpha virt. eigenvalues -- 1.94630 1.97138 2.01322 2.02869 2.07547 Alpha virt. eigenvalues -- 2.19626 2.28708 2.34473 2.40310 2.42492 Alpha virt. eigenvalues -- 2.46321 2.49526 2.54469 2.57643 2.62037 Alpha virt. eigenvalues -- 2.68228 2.71868 2.76905 2.79064 2.89810 Alpha virt. eigenvalues -- 2.95286 3.04649 3.26263 3.28226 3.37878 Alpha virt. eigenvalues -- 3.60996 3.90038 3.96897 4.17139 4.43282 Alpha virt. eigenvalues -- 4.55822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852054 0.239378 -0.048824 0.568403 0.374976 0.008586 2 O 0.239378 8.214154 0.237490 -0.038298 -0.031661 -0.056014 3 C -0.048824 0.237490 4.562857 -0.052065 0.005499 0.358872 4 C 0.568403 -0.038298 -0.052065 4.826441 -0.035694 0.004276 5 H 0.374976 -0.031661 0.005499 -0.035694 0.555736 0.000224 6 H 0.008586 -0.056014 0.358872 0.004276 0.000224 0.683532 7 H 0.003462 -0.029455 0.381766 0.005126 -0.000212 -0.054001 8 H -0.033760 0.001667 0.005198 0.385789 0.000804 -0.000271 9 O -0.063512 -0.040572 0.256211 0.247933 0.002807 -0.051639 7 8 9 1 C 0.003462 -0.033760 -0.063512 2 O -0.029455 0.001667 -0.040572 3 C 0.381766 0.005198 0.256211 4 C 0.005126 0.385789 0.247933 5 H -0.000212 0.000804 0.002807 6 H -0.054001 -0.000271 -0.051639 7 H 0.594095 -0.000158 -0.027959 8 H -0.000158 0.543025 -0.033217 9 O -0.027959 -0.033217 8.185795 Mulliken charges: 1 1 C 0.099237 2 O -0.496688 3 C 0.292996 4 C 0.088088 5 H 0.127520 6 H 0.106435 7 H 0.127337 8 H 0.130922 9 O -0.475847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226757 2 O -0.496688 3 C 0.526768 4 C 0.219011 9 O -0.475847 Electronic spatial extent (au): = 308.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6132 Y= 0.0732 Z= 0.5089 Tot= 0.8002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1173 YY= -29.5410 ZZ= -29.8595 XY= 2.8690 XZ= -0.3521 YZ= -0.0146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7220 YY= -1.7017 ZZ= -2.0203 XY= 2.8690 XZ= -0.3521 YZ= -0.0146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1769 YYY= 6.3464 ZZZ= -1.2256 XYY= 3.3790 XXY= -5.5851 XXZ= -1.4824 XZZ= -3.4155 YZZ= -1.4265 YYZ= 0.1130 XYZ= -0.1115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.7441 YYYY= -155.2215 ZZZZ= -37.8121 XXXY= -4.7437 XXXZ= 0.5643 YYYX= 5.8280 YYYZ= 0.3038 ZZZX= -1.1028 ZZZY= 0.0750 XXYY= -53.2873 XXZZ= -38.0864 YYZZ= -34.4659 XXYZ= 2.1756 YYXZ= 0.3175 ZZXY= -0.6479 N-N= 1.727041223402D+02 E-N=-9.701440658219D+02 KE= 2.642920347713D+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 0.046924968 -0.058979785 -0.016295959 2 8 -0.041393339 -0.035484787 -0.020734317 3 6 -0.034802276 -0.002034000 0.013110045 4 6 0.028416160 0.087760482 0.054428028 5 1 -0.006735310 0.003009602 -0.002117601 6 1 0.005654211 -0.000126611 0.000463726 7 1 -0.000402030 -0.000142161 -0.007884563 8 1 -0.010960589 -0.000254489 -0.008172955 9 8 0.013298204 0.006251749 -0.012796403 ------------------------------------------------------------------- Cartesian Forces: Max 0.087760482 RMS 0.029140619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079900548 RMS 0.018123292 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 --- 0.01082 0.01441 0.01618 0.02326 0.07847 Eigenvalues --- 0.10092 0.11301 0.11579 0.13933 0.15942 Eigenvalues --- 0.21878 0.22869 0.32235 0.33960 0.33961 Eigenvalues --- 0.34828 0.36137 0.37434 0.37436 0.39723 Eigenvalues --- 0.43481 RFO step: Lambda=-3.51943524D-02 EMin= 1.08197558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05800178 RMS(Int)= 0.00365792 Iteration 2 RMS(Cart)= 0.00272106 RMS(Int)= 0.00246135 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00246135 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81377 -0.05214 0.00000 -0.14705 -0.14800 2.66577 R2 2.70567 -0.07990 0.00000 -0.18767 -0.18709 2.51858 R3 2.01896 0.00681 0.00000 0.01663 0.01663 2.03559 R4 2.75649 -0.01855 0.00000 -0.04075 -0.04209 2.71440 R5 2.07398 0.00135 0.00000 0.00361 0.00361 2.07758 R6 2.07396 -0.00575 0.00000 -0.01534 -0.01534 2.05862 R7 2.75646 -0.02970 0.00000 -0.06565 -0.06514 2.69133 R8 2.01893 0.00793 0.00000 0.01935 0.01935 2.03829 R9 2.65109 -0.00938 0.00000 -0.01813 -0.01688 2.63421 A1 1.91784 0.00189 0.00000 -0.01084 -0.01108 1.90676 A2 1.98438 0.00216 0.00000 0.02247 0.02283 2.00721 A3 2.37760 -0.00418 0.00000 -0.01155 -0.01147 2.36613 A4 1.77916 0.00380 0.00000 0.01763 0.01623 1.79539 A5 1.89232 -0.00199 0.00000 -0.00407 -0.00326 1.88906 A6 1.89231 0.00787 0.00000 0.03037 0.02971 1.92202 A7 1.85377 -0.00398 0.00000 0.00717 0.00650 1.86027 A8 2.03285 -0.00540 0.00000 -0.03962 -0.03960 1.99325 A9 1.89236 0.00437 0.00000 0.01088 0.00962 1.90198 A10 1.89231 -0.00091 0.00000 -0.00091 0.00035 1.89266 A11 2.33337 -0.01229 0.00000 -0.02890 -0.03638 2.29699 A12 1.84539 0.02031 0.00000 0.08964 0.08667 1.93207 A13 1.96717 -0.00334 0.00000 0.03072 0.02638 1.99355 A14 1.85498 -0.02102 0.00000 -0.06808 -0.06819 1.78679 D1 0.15964 0.00386 0.00000 0.07173 0.07131 0.23095 D2 -2.90852 0.00552 0.00000 0.07159 0.06893 -2.83959 D3 2.72476 0.00887 0.00000 0.10666 0.10284 2.82760 D4 0.18577 -0.00270 0.00000 -0.09850 -0.10254 0.08323 D5 -0.51409 0.00718 0.00000 0.10899 0.10807 -0.40603 D6 -3.05309 -0.00438 0.00000 -0.09616 -0.09731 3.13279 D7 1.59667 -0.00193 0.00000 -0.00839 -0.00669 1.58998 D8 -2.46446 -0.00472 0.00000 -0.04025 -0.03864 -2.50311 D9 -0.43393 -0.00397 0.00000 -0.02274 -0.01965 -0.45357 D10 0.57666 -0.00951 0.00000 -0.07970 -0.07820 0.49846 D11 -1.45391 -0.00728 0.00000 -0.08399 -0.08259 -1.53650 D12 2.60719 -0.00286 0.00000 -0.04116 -0.03987 2.56733 D13 -0.46072 0.00299 0.00000 0.09699 0.09875 -0.36197 D14 3.14123 -0.00022 0.00000 -0.03083 -0.03885 3.10238 Item Value Threshold Converged? Maximum Force 0.079901 0.000450 NO RMS Force 0.018123 0.000300 NO Maximum Displacement 0.155587 0.001800 NO RMS Displacement 0.058290 0.001200 NO Predicted change in Energy=-2.045430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976673 0.637460 -0.000055 2 8 0 0.301020 1.074585 0.407856 3 6 0 1.153839 -0.008021 0.003009 4 6 0 -0.920710 -0.658492 -0.306100 5 1 0 -1.724955 1.410090 -0.058803 6 1 0 1.513849 0.199741 -1.014798 7 1 0 1.946400 -0.154996 0.735802 8 1 0 -1.693190 -1.404321 -0.408198 9 8 0 0.341594 -1.177596 -0.022816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410663 0.000000 3 C 2.226148 1.436398 0.000000 4 C 1.332774 2.237391 2.196000 0.000000 5 H 1.077188 2.105922 3.209722 2.233159 0.000000 6 H 2.724702 2.064038 1.099411 2.676919 3.587300 7 H 3.116702 2.080071 1.089376 3.091826 4.069366 8 H 2.202010 3.284478 3.197549 1.078615 2.836195 9 O 2.243384 2.293348 1.424189 1.393962 3.311803 6 7 8 9 6 H 0.000000 7 H 1.837808 0.000000 8 H 3.636768 4.014495 0.000000 9 O 2.062830 2.048564 2.083331 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050581 0.570912 0.025599 2 8 0 -0.213229 1.173440 -0.146773 3 6 0 -1.121873 0.098848 0.141076 4 6 0 0.901845 -0.752094 0.087418 5 1 0 1.870800 1.259114 0.143727 6 1 0 -1.361242 0.128719 1.213696 7 1 0 -1.991446 0.158092 -0.512432 8 1 0 1.606483 -1.558772 -0.039724 9 8 0 -0.425260 -1.110084 -0.144455 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9657918 8.4872528 4.5791668 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4960894268 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= 95 RedAO= T EigKep= 2.46D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970036 0.004033 0.001467 0.242924 Ang= 28.12 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=11363506. 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) = -267.113049737 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0089 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 0.019665947 0.006906749 -0.002248183 2 8 -0.004995639 -0.005917367 -0.005386492 3 6 -0.008934009 0.001993363 0.006572479 4 6 -0.006291463 -0.009743121 0.015186371 5 1 -0.003780817 -0.003311978 0.001348149 6 1 0.004768709 0.000167347 -0.001137031 7 1 0.003053752 0.002713848 -0.001570596 8 1 -0.002182510 0.002611508 -0.007716222 9 8 -0.001303970 0.004579652 -0.005048477 ------------------------------------------------------------------- Cartesian Forces: Max 0.019665947 RMS 0.006694943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009042007 RMS 0.003180323 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.04D-02 DEPred=-2.05D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2064D+00 Trust test= 9.99D-01 RLast= 4.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.01435 0.01570 0.01951 0.07642 Eigenvalues --- 0.09871 0.11415 0.11654 0.14895 0.15820 Eigenvalues --- 0.22707 0.23382 0.30393 0.33940 0.34002 Eigenvalues --- 0.34487 0.36353 0.37435 0.37451 0.42619 Eigenvalues --- 0.43831 RFO step: Lambda=-3.91378445D-03 EMin= 1.11381685D-02 Quartic linear search produced a step of 0.07981. Iteration 1 RMS(Cart)= 0.03101183 RMS(Int)= 0.00482507 Iteration 2 RMS(Cart)= 0.00213323 RMS(Int)= 0.00225663 Iteration 3 RMS(Cart)= 0.00001487 RMS(Int)= 0.00225658 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00225658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66577 -0.00904 -0.01181 -0.02352 -0.03532 2.63045 R2 2.51858 0.00063 -0.01493 0.00854 -0.00517 2.51341 R3 2.03559 0.00018 0.00133 -0.00026 0.00106 2.03666 R4 2.71440 -0.00575 -0.00336 -0.01412 -0.01892 2.69547 R5 2.07758 0.00265 0.00029 0.00809 0.00838 2.08596 R6 2.05862 0.00080 -0.00122 0.00323 0.00200 2.06063 R7 2.69133 0.00171 -0.00520 0.01019 0.00447 2.69579 R8 2.03829 0.00049 0.00154 0.00049 0.00204 2.04032 R9 2.63421 -0.00169 -0.00135 -0.00263 -0.00315 2.63106 A1 1.90676 0.00486 -0.00088 0.02253 0.02273 1.92949 A2 2.00721 0.00176 0.00182 0.01712 0.01767 2.02488 A3 2.36613 -0.00657 -0.00092 -0.03530 -0.03755 2.32858 A4 1.79539 0.00046 0.00130 0.00213 0.00272 1.79811 A5 1.88906 0.00071 -0.00026 0.00268 0.00254 1.89160 A6 1.92202 -0.00028 0.00237 -0.00552 -0.00307 1.91895 A7 1.86027 -0.00058 0.00052 0.00992 0.00904 1.86931 A8 1.99325 -0.00384 -0.00316 -0.03703 -0.04027 1.95298 A9 1.90198 0.00065 0.00077 0.00415 0.00490 1.90687 A10 1.89266 0.00353 0.00003 0.02884 0.02932 1.92198 A11 2.29699 0.00127 -0.00290 0.02571 0.01435 2.31135 A12 1.93207 -0.00530 0.00692 -0.01461 -0.01228 1.91979 A13 1.99355 0.00566 0.00211 0.05323 0.04745 2.04100 A14 1.78679 0.00155 -0.00544 0.01912 0.01431 1.80111 D1 0.23095 0.00080 0.00569 0.01046 0.01675 0.24770 D2 -2.83959 0.00046 0.00550 -0.03766 -0.03422 -2.87381 D3 2.82760 0.00429 0.00821 0.15346 0.16060 2.98820 D4 0.08323 -0.00178 -0.00818 -0.05878 -0.06815 0.01508 D5 -0.40603 0.00542 0.00862 0.21993 0.22778 -0.17824 D6 3.13279 -0.00065 -0.00777 0.00768 -0.00096 3.13182 D7 1.58998 0.00210 -0.00053 0.05361 0.05310 1.64308 D8 -2.50311 -0.00243 -0.00308 0.00525 0.00266 -2.50045 D9 -0.45357 0.00128 -0.00157 0.04223 0.04127 -0.41230 D10 0.49846 -0.00154 -0.00624 -0.07008 -0.07662 0.42184 D11 -1.53650 -0.00239 -0.00659 -0.08061 -0.08703 -1.62353 D12 2.56733 -0.00035 -0.00318 -0.05620 -0.05929 2.50804 D13 -0.36197 0.00276 0.00788 0.08279 0.09082 -0.27115 D14 3.10238 -0.00161 -0.00310 -0.08604 -0.09266 3.00972 Item Value Threshold Converged? Maximum Force 0.009042 0.000450 NO RMS Force 0.003180 0.000300 NO Maximum Displacement 0.104252 0.001800 NO RMS Displacement 0.031542 0.001200 NO Predicted change in Energy=-2.671883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959301 0.633843 0.002365 2 8 0 0.305118 1.077405 0.379315 3 6 0 1.151660 -0.007174 0.002984 4 6 0 -0.939814 -0.671709 -0.250932 5 1 0 -1.729392 1.386308 -0.045639 6 1 0 1.549040 0.195571 -1.006695 7 1 0 1.948895 -0.128833 0.736924 8 1 0 -1.724161 -1.387958 -0.444646 9 8 0 0.339131 -1.179005 -0.037777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391975 0.000000 3 C 2.206141 1.426384 0.000000 4 C 1.330040 2.237514 2.209150 0.000000 5 H 1.077752 2.101247 3.200721 2.213823 0.000000 6 H 2.738989 2.060583 1.103843 2.741852 3.617956 7 H 3.094973 2.069999 1.090437 3.100841 4.054362 8 H 2.207376 3.297711 3.221378 1.079693 2.802817 9 O 2.230237 2.294887 1.426552 1.392295 3.295403 6 7 8 9 6 H 0.000000 7 H 1.818057 0.000000 8 H 3.679308 4.058675 0.000000 9 O 2.071748 2.072284 2.113381 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 0.953901 0.694396 0.032844 2 8 0 -0.355494 1.136203 -0.134140 3 6 0 -1.125728 -0.036310 0.123780 4 6 0 0.999556 -0.634745 0.050391 5 1 0 1.702206 1.462751 0.138766 6 1 0 -1.421480 -0.031525 1.187255 7 1 0 -1.991199 -0.066106 -0.538884 8 1 0 1.820666 -1.335682 0.036181 9 8 0 -0.279077 -1.157389 -0.124037 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0015861 8.5406293 4.5798018 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8803503201 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= 95 RedAO= T EigKep= 2.25D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998024 0.000287 0.002101 -0.062792 Ang= 7.20 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=11363506. 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) = -267.115780474 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.001201618 0.005539149 -0.001765867 2 8 -0.000845706 -0.001747721 -0.001177714 3 6 -0.001524246 0.001260734 -0.000519516 4 6 -0.000523123 -0.003032520 0.004576395 5 1 -0.002154199 -0.001828125 0.001571990 6 1 0.002031431 -0.001196383 -0.000260701 7 1 0.000811265 -0.000478059 0.000308974 8 1 0.001038562 0.001556359 -0.002429871 9 8 -0.000035602 -0.000073434 -0.000303691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539149 RMS 0.001939482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022992 RMS 0.001049298 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.73D-03 DEPred=-2.67D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 8.4853D-01 1.0879D+00 Trust test= 1.02D+00 RLast= 3.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.01332 0.01501 0.01965 0.07613 Eigenvalues --- 0.09436 0.11743 0.11839 0.14826 0.15877 Eigenvalues --- 0.23030 0.24553 0.30782 0.33921 0.33992 Eigenvalues --- 0.34496 0.36682 0.37447 0.37578 0.42419 Eigenvalues --- 0.43755 RFO step: Lambda=-8.31781552D-04 EMin= 9.34515820D-03 Quartic linear search produced a step of 0.31677. Iteration 1 RMS(Cart)= 0.03891376 RMS(Int)= 0.00187311 Iteration 2 RMS(Cart)= 0.00158082 RMS(Int)= 0.00113372 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00113371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63045 -0.00045 -0.01119 -0.00015 -0.01133 2.61912 R2 2.51341 0.00147 -0.00164 0.00023 -0.00070 2.51271 R3 2.03666 0.00019 0.00034 0.00095 0.00128 2.03794 R4 2.69547 0.00101 -0.00599 0.00600 -0.00081 2.69466 R5 2.08596 0.00075 0.00265 0.00177 0.00442 2.09038 R6 2.06063 0.00085 0.00063 0.00261 0.00324 2.06387 R7 2.69579 -0.00026 0.00141 -0.00331 -0.00220 2.69359 R8 2.04032 -0.00135 0.00064 -0.00450 -0.00386 2.03646 R9 2.63106 -0.00011 -0.00100 -0.00070 -0.00124 2.62982 A1 1.92949 -0.00154 0.00720 -0.00978 -0.00245 1.92704 A2 2.02488 0.00302 0.00560 0.01987 0.02432 2.04920 A3 2.32858 -0.00147 -0.01189 -0.00928 -0.02224 2.30634 A4 1.79811 0.00134 0.00086 0.01402 0.01432 1.81242 A5 1.89160 0.00182 0.00080 0.02166 0.02267 1.91427 A6 1.91895 0.00055 -0.00097 0.00147 0.00061 1.91955 A7 1.86931 -0.00072 0.00286 0.00118 0.00298 1.87230 A8 1.95298 -0.00107 -0.01276 -0.00852 -0.02135 1.93163 A9 1.90687 -0.00024 0.00155 -0.00294 -0.00137 1.90551 A10 1.92198 -0.00030 0.00929 -0.01195 -0.00239 1.91959 A11 2.31135 -0.00062 0.00455 -0.00470 -0.00410 2.30725 A12 1.91979 0.00079 -0.00389 0.01108 0.00520 1.92499 A13 2.04100 -0.00003 0.01503 -0.00336 0.00786 2.04886 A14 1.80111 0.00018 0.00453 -0.00055 0.00415 1.80526 D1 0.24770 -0.00018 0.00531 -0.05049 -0.04481 0.20289 D2 -2.87381 -0.00068 -0.01084 -0.08508 -0.09776 -2.97157 D3 2.98820 0.00131 0.05087 0.06320 0.11368 3.10188 D4 0.01508 0.00020 -0.02159 0.04030 0.01824 0.03332 D5 -0.17824 0.00200 0.07216 0.10646 0.17788 -0.00037 D6 3.13182 0.00089 -0.00031 0.08357 0.08244 -3.06893 D7 1.64308 0.00031 0.01682 0.04993 0.06679 1.70987 D8 -2.50045 0.00051 0.00084 0.05426 0.05538 -2.44507 D9 -0.41230 0.00003 0.01307 0.04143 0.05462 -0.35768 D10 0.42184 -0.00027 -0.02427 -0.02262 -0.04680 0.37504 D11 -1.62353 -0.00190 -0.02757 -0.04734 -0.07465 -1.69818 D12 2.50804 -0.00021 -0.01878 -0.02685 -0.04564 2.46240 D13 -0.27115 -0.00020 0.02877 -0.01183 0.01705 -0.25410 D14 3.00972 -0.00103 -0.02935 -0.03033 -0.06131 2.94841 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.112508 0.001800 NO RMS Displacement 0.038760 0.001200 NO Predicted change in Energy=-5.904674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962491 0.641585 0.001540 2 8 0 0.307600 1.093581 0.323263 3 6 0 1.154349 -0.005746 -0.005135 4 6 0 -0.943464 -0.667159 -0.232663 5 1 0 -1.764088 1.362905 0.013897 6 1 0 1.601028 0.153641 -1.004493 7 1 0 1.933407 -0.116058 0.752292 8 1 0 -1.723167 -1.370556 -0.474789 9 8 0 0.338000 -1.173744 -0.038015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385979 0.000000 3 C 2.213616 1.425955 0.000000 4 C 1.329671 2.230341 2.211347 0.000000 5 H 1.078431 2.111903 3.223483 2.203492 0.000000 6 H 2.796752 2.078311 1.106183 2.782781 3.717989 7 H 3.086079 2.071362 1.092152 3.090346 4.050189 8 H 2.203232 3.291333 3.219221 1.077650 2.777103 9 O 2.233442 2.296129 1.425387 1.391642 3.294854 6 7 8 9 6 H 0.000000 7 H 1.808178 0.000000 8 H 3.695136 4.055864 0.000000 9 O 2.071538 2.070896 2.116109 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 0.991877 0.645594 0.027728 2 8 0 -0.290416 1.154241 -0.106212 3 6 0 -1.130633 0.022226 0.108091 4 6 0 0.964059 -0.683678 0.044674 5 1 0 1.805075 1.352893 0.065805 6 1 0 -1.489658 0.017534 1.154380 7 1 0 -1.971816 0.044645 -0.588117 8 1 0 1.745758 -1.423355 0.100835 9 8 0 -0.339730 -1.141312 -0.120771 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9796000 8.5739644 4.5671598 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8994805051 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 -0.001158 0.002715 0.026801 Ang= -3.09 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=11363506. 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) = -267.116236906 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0087 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 -0.001633173 0.000414819 -0.002117670 2 8 0.001237493 0.001884830 0.001695700 3 6 0.001982912 -0.001108999 -0.001250228 4 6 -0.000904646 -0.001850878 0.001973101 5 1 0.000592963 0.000050429 -0.000354869 6 1 -0.000500320 0.000932272 0.000629765 7 1 -0.000008334 -0.000100951 0.000755187 8 1 0.000083388 -0.000353820 0.000390231 9 8 -0.000850282 0.000132297 -0.001721217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117670 RMS 0.001166025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214397 RMS 0.000753443 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.56D-04 DEPred=-5.90D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.4270D+00 9.0126D-01 Trust test= 7.73D-01 RLast= 3.00D-01 DXMaxT set to 9.01D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01231 0.01658 0.02219 0.07519 Eigenvalues --- 0.09575 0.11838 0.12531 0.15116 0.15935 Eigenvalues --- 0.23016 0.24848 0.31171 0.33931 0.33991 Eigenvalues --- 0.34575 0.36788 0.37444 0.37611 0.42343 Eigenvalues --- 0.43788 RFO step: Lambda=-2.87181703D-04 EMin= 8.29760101D-03 Quartic linear search produced a step of -0.16671. Iteration 1 RMS(Cart)= 0.01627899 RMS(Int)= 0.00033489 Iteration 2 RMS(Cart)= 0.00029566 RMS(Int)= 0.00017841 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61912 0.00221 0.00189 0.00629 0.00821 2.62733 R2 2.51271 0.00127 0.00012 0.00666 0.00667 2.51939 R3 2.03794 -0.00041 -0.00021 -0.00081 -0.00102 2.03691 R4 2.69466 0.00099 0.00014 0.00426 0.00453 2.69920 R5 2.09038 -0.00064 -0.00074 -0.00050 -0.00123 2.08915 R6 2.06387 0.00053 -0.00054 0.00286 0.00231 2.06618 R7 2.69359 0.00108 0.00037 0.00314 0.00354 2.69713 R8 2.03646 0.00008 0.00064 -0.00214 -0.00149 2.03497 R9 2.62982 -0.00029 0.00021 0.00005 0.00016 2.62998 A1 1.92704 0.00023 0.00041 -0.00311 -0.00325 1.92380 A2 2.04920 -0.00047 -0.00405 0.00606 0.00196 2.05115 A3 2.30634 0.00022 0.00371 -0.00480 -0.00116 2.30518 A4 1.81242 -0.00056 -0.00239 0.00203 -0.00058 1.81184 A5 1.91427 -0.00108 -0.00378 0.00271 -0.00107 1.91320 A6 1.91955 0.00005 -0.00010 -0.00102 -0.00107 1.91849 A7 1.87230 -0.00015 -0.00050 0.00013 -0.00049 1.87181 A8 1.93163 0.00040 0.00356 -0.00134 0.00223 1.93386 A9 1.90551 0.00091 0.00023 0.00588 0.00619 1.91169 A10 1.91959 -0.00015 0.00040 -0.00624 -0.00584 1.91376 A11 2.30725 0.00056 0.00068 0.00175 0.00249 2.30973 A12 1.92499 -0.00040 -0.00087 0.00318 0.00170 1.92669 A13 2.04886 -0.00010 -0.00131 -0.00100 -0.00227 2.04660 A14 1.80526 0.00102 -0.00069 0.00928 0.00817 1.81342 D1 0.20289 0.00104 0.00747 0.03532 0.04272 0.24561 D2 -2.97157 0.00034 0.01630 -0.01469 0.00180 -2.96976 D3 3.10188 -0.00058 -0.01895 0.00617 -0.01263 3.08925 D4 0.03332 -0.00154 -0.00304 -0.06232 -0.06523 -0.03191 D5 -0.00037 0.00028 -0.02965 0.06577 0.03620 0.03584 D6 -3.06893 -0.00068 -0.01374 -0.00272 -0.01639 -3.08532 D7 1.70987 0.00037 -0.01113 0.01239 0.00118 1.71105 D8 -2.44507 0.00019 -0.00923 0.01182 0.00256 -2.44250 D9 -0.35768 -0.00005 -0.00911 0.00381 -0.00535 -0.36303 D10 0.37504 -0.00045 0.00780 -0.03777 -0.03004 0.34500 D11 -1.69818 0.00042 0.01244 -0.04427 -0.03187 -1.73005 D12 2.46240 -0.00056 0.00761 -0.04244 -0.03488 2.42752 D13 -0.25410 0.00125 -0.00284 0.06046 0.05766 -0.19644 D14 2.94841 0.00042 0.01022 0.00323 0.01373 2.96214 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.047400 0.001800 NO RMS Displacement 0.016254 0.001200 NO Predicted change in Energy=-1.659979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963328 0.645480 -0.012214 2 8 0 0.307885 1.091793 0.331030 3 6 0 1.157617 -0.004821 -0.008952 4 6 0 -0.949551 -0.671770 -0.217379 5 1 0 -1.764992 1.365869 0.002536 6 1 0 1.614339 0.172840 -0.999931 7 1 0 1.927946 -0.130540 0.756726 8 1 0 -1.728285 -1.377297 -0.452820 9 8 0 0.339543 -1.173105 -0.063098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390322 0.000000 3 C 2.218403 1.428354 0.000000 4 C 1.333203 2.234290 2.220005 0.000000 5 H 1.077888 2.116565 3.228090 2.205738 0.000000 6 H 2.800597 2.079124 1.105531 2.810567 3.721308 7 H 3.090783 2.073623 1.093377 3.085741 4.055346 8 H 2.207016 3.294968 3.226321 1.076860 2.780946 9 O 2.237703 2.299153 1.427259 1.391727 3.298449 6 7 8 9 6 H 0.000000 7 H 1.810036 0.000000 8 H 3.724969 4.047892 0.000000 9 O 2.077097 2.069318 2.114117 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 0.987263 0.657025 0.044134 2 8 0 -0.302173 1.152144 -0.114636 3 6 0 -1.134526 0.012334 0.104943 4 6 0 0.974599 -0.675996 0.026109 5 1 0 1.793537 1.371236 0.084971 6 1 0 -1.507635 0.020124 1.145580 7 1 0 -1.965577 0.015488 -0.605562 8 1 0 1.761446 -1.409509 0.075695 9 8 0 -0.328550 -1.146834 -0.104339 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9409016 8.5540169 4.5482731 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6041861784 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= 95 RedAO= T EigKep= 2.24D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000855 0.000705 -0.004884 Ang= 0.57 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=11363506. 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) = -267.116269908 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000111465 -0.004523034 0.002150039 2 8 0.000700446 0.000498744 -0.001910280 3 6 0.000134304 0.000185395 0.000741952 4 6 0.002219041 0.003493602 -0.001600196 5 1 0.000445437 0.000341130 0.000003963 6 1 -0.000605182 -0.000038079 0.000351791 7 1 -0.000188086 0.000534107 0.000023079 8 1 -0.000337750 -0.000596359 -0.000050135 9 8 -0.002256745 0.000104493 0.000289786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004523034 RMS 0.001447371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914035 RMS 0.000777283 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 3 4 5 DE= -3.30D-05 DEPred=-1.66D-04 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.22D-01 DXMaxT set to 9.01D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00659 0.01434 0.01679 0.03580 0.07606 Eigenvalues --- 0.09603 0.12045 0.12697 0.15191 0.15914 Eigenvalues --- 0.23053 0.25168 0.31021 0.33850 0.34007 Eigenvalues --- 0.34444 0.37070 0.37432 0.38013 0.43600 Eigenvalues --- 0.46443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.93987790D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56029 0.43971 Iteration 1 RMS(Cart)= 0.00635434 RMS(Int)= 0.00007948 Iteration 2 RMS(Cart)= 0.00006429 RMS(Int)= 0.00004829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62733 -0.00029 -0.00361 0.00311 -0.00052 2.62681 R2 2.51939 -0.00291 -0.00293 -0.00212 -0.00503 2.51436 R3 2.03691 -0.00010 0.00045 -0.00064 -0.00019 2.03673 R4 2.69920 -0.00126 -0.00199 0.00042 -0.00161 2.69759 R5 2.08915 -0.00057 0.00054 -0.00168 -0.00113 2.08802 R6 2.06618 -0.00018 -0.00102 0.00061 -0.00041 2.06577 R7 2.69713 0.00034 -0.00156 0.00204 0.00049 2.69762 R8 2.03497 0.00065 0.00066 0.00069 0.00134 2.03632 R9 2.62998 -0.00170 -0.00007 -0.00241 -0.00245 2.62753 A1 1.92380 0.00086 0.00143 0.00226 0.00376 1.92756 A2 2.05115 -0.00096 -0.00086 -0.00300 -0.00389 2.04726 A3 2.30518 0.00017 0.00051 0.00142 0.00191 2.30709 A4 1.81184 -0.00063 0.00026 0.00014 0.00042 1.81226 A5 1.91320 -0.00013 0.00047 -0.00494 -0.00448 1.90872 A6 1.91849 -0.00044 0.00047 -0.00170 -0.00124 1.91724 A7 1.87181 -0.00007 0.00022 0.00136 0.00161 1.87342 A8 1.93386 0.00024 -0.00098 0.00263 0.00164 1.93551 A9 1.91169 -0.00047 -0.00272 0.00106 -0.00167 1.91002 A10 1.91376 0.00086 0.00257 0.00155 0.00410 1.91786 A11 2.30973 0.00007 -0.00109 0.00165 0.00059 2.31032 A12 1.92669 0.00027 -0.00075 0.00022 -0.00033 1.92636 A13 2.04660 -0.00036 0.00100 -0.00186 -0.00082 2.04578 A14 1.81342 -0.00026 -0.00359 0.00287 -0.00059 1.81283 D1 0.24561 -0.00108 -0.01878 -0.01073 -0.02950 0.21610 D2 -2.96976 -0.00019 -0.00079 -0.00248 -0.00333 -2.97309 D3 3.08925 0.00042 0.00556 0.00199 0.00751 3.09675 D4 -0.03191 0.00123 0.02868 0.00146 0.03013 -0.00178 D5 0.03584 -0.00060 -0.01592 -0.00763 -0.02358 0.01226 D6 -3.08532 0.00022 0.00721 -0.00815 -0.00096 -3.08628 D7 1.71105 0.00016 -0.00052 0.01572 0.01520 1.72625 D8 -2.44250 0.00009 -0.00113 0.01468 0.01355 -2.42895 D9 -0.36303 0.00083 0.00235 0.01639 0.01874 -0.34429 D10 0.34500 0.00004 0.01321 -0.01480 -0.00160 0.34340 D11 -1.73005 0.00049 0.01401 -0.01026 0.00375 -1.72630 D12 2.42752 -0.00006 0.01534 -0.01519 0.00015 2.42767 D13 -0.19644 -0.00072 -0.02536 0.00844 -0.01693 -0.21337 D14 2.96214 -0.00005 -0.00604 0.00796 0.00184 2.96398 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.020923 0.001800 NO RMS Displacement 0.006361 0.001200 NO Predicted change in Energy=-7.789313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963794 0.642103 -0.004169 2 8 0 0.309796 1.095033 0.319958 3 6 0 1.157390 -0.005619 -0.008548 4 6 0 -0.948506 -0.670182 -0.223296 5 1 0 -1.763691 1.364322 0.009698 6 1 0 1.614748 0.167230 -0.999415 7 1 0 1.925567 -0.124867 0.760010 8 1 0 -1.727914 -1.376486 -0.457432 9 8 0 0.337578 -1.173085 -0.060910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390050 0.000000 3 C 2.217878 1.427503 0.000000 4 C 1.330541 2.234823 2.218684 0.000000 5 H 1.077789 2.113795 3.226420 2.204092 0.000000 6 H 2.804442 2.074720 1.104930 2.806045 3.723599 7 H 3.085551 2.071839 1.093159 3.086188 4.048615 8 H 2.205454 3.296211 3.225795 1.077572 2.780562 9 O 2.234210 2.300042 1.427519 1.390429 3.295263 6 7 8 9 6 H 0.000000 7 H 1.810388 0.000000 8 H 3.721584 4.049276 0.000000 9 O 2.075668 2.072288 2.113021 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 0.978248 0.667955 0.034401 2 8 0 -0.318217 1.149210 -0.106351 3 6 0 -1.134577 -0.003166 0.101858 4 6 0 0.982729 -0.662578 0.032933 5 1 0 1.773346 1.394376 0.076379 6 1 0 -1.509505 -0.003539 1.141232 7 1 0 -1.962939 -0.005034 -0.611452 8 1 0 1.779645 -1.386171 0.082927 9 8 0 -0.311651 -1.150822 -0.106680 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9535984 8.5605964 4.5504600 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6914470313 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= 95 RedAO= T EigKep= 2.22D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000296 0.000134 -0.006675 Ang= -0.77 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=11363506. 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) = -267.116353643 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000161667 -0.000418379 0.000285749 2 8 -0.000632454 0.000069130 -0.000132469 3 6 0.000412717 0.000058577 -0.000245001 4 6 0.000749981 0.000445949 -0.000111318 5 1 0.000203959 0.000223958 -0.000036131 6 1 0.000009637 -0.000135663 0.000207463 7 1 -0.000070555 -0.000060866 0.000061381 8 1 -0.000082575 -0.000158908 0.000184710 9 8 -0.000429043 -0.000023798 -0.000214384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749981 RMS 0.000283922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365704 RMS 0.000156100 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= -8.37D-05 DEPred=-7.79D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 1.5157D+00 1.7985D-01 Trust test= 1.07D+00 RLast= 5.99D-02 DXMaxT set to 9.01D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00651 0.01308 0.01688 0.03618 0.07690 Eigenvalues --- 0.09556 0.12283 0.12647 0.14849 0.15974 Eigenvalues --- 0.23143 0.25654 0.31436 0.33436 0.33966 Eigenvalues --- 0.34245 0.37326 0.37464 0.38724 0.43493 Eigenvalues --- 0.45481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.47695404D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17804 -0.12361 -0.05443 Iteration 1 RMS(Cart)= 0.00493597 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00002221 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62681 -0.00037 0.00035 -0.00140 -0.00104 2.62577 R2 2.51436 -0.00023 -0.00053 -0.00042 -0.00095 2.51341 R3 2.03673 0.00000 -0.00009 0.00000 -0.00009 2.03663 R4 2.69759 0.00028 -0.00004 0.00123 0.00119 2.69878 R5 2.08802 -0.00020 -0.00027 -0.00062 -0.00089 2.08713 R6 2.06577 0.00000 0.00005 0.00008 0.00013 2.06590 R7 2.69762 0.00002 0.00028 0.00027 0.00055 2.69817 R8 2.03632 0.00012 0.00016 0.00030 0.00045 2.03677 R9 2.62753 -0.00035 -0.00043 -0.00089 -0.00132 2.62621 A1 1.92756 -0.00007 0.00049 -0.00026 0.00019 1.92775 A2 2.04726 -0.00026 -0.00059 -0.00168 -0.00228 2.04499 A3 2.30709 0.00033 0.00028 0.00203 0.00230 2.30939 A4 1.81226 0.00009 0.00004 0.00171 0.00171 1.81397 A5 1.90872 0.00015 -0.00086 0.00188 0.00103 1.90975 A6 1.91724 0.00008 -0.00028 -0.00016 -0.00043 1.91681 A7 1.87342 -0.00021 0.00026 0.00000 0.00022 1.87364 A8 1.93551 0.00000 0.00041 -0.00037 0.00005 1.93555 A9 1.91002 -0.00001 0.00004 -0.00010 -0.00005 1.90997 A10 1.91786 -0.00001 0.00041 -0.00122 -0.00080 1.91706 A11 2.31032 -0.00006 0.00024 -0.00036 -0.00013 2.31019 A12 1.92636 0.00023 0.00003 0.00125 0.00124 1.92760 A13 2.04578 -0.00018 -0.00027 -0.00104 -0.00132 2.04446 A14 1.81283 -0.00003 0.00034 0.00086 0.00116 1.81399 D1 0.21610 -0.00005 -0.00293 -0.00532 -0.00825 0.20785 D2 -2.97309 0.00001 -0.00049 -0.00357 -0.00408 -2.97718 D3 3.09675 -0.00010 0.00065 -0.00438 -0.00372 3.09304 D4 -0.00178 0.00004 0.00181 0.00027 0.00208 0.00030 D5 0.01226 -0.00015 -0.00223 -0.00632 -0.00855 0.00371 D6 -3.08628 0.00000 -0.00106 -0.00168 -0.00275 -3.08903 D7 1.72625 0.00001 0.00277 0.00930 0.01206 1.73832 D8 -2.42895 0.00016 0.00255 0.00995 0.01251 -2.41644 D9 -0.34429 0.00006 0.00304 0.00840 0.01144 -0.33285 D10 0.34340 -0.00008 -0.00192 -0.00847 -0.01039 0.33301 D11 -1.72630 -0.00013 -0.00107 -0.01066 -0.01172 -1.73802 D12 2.42767 -0.00011 -0.00187 -0.00936 -0.01123 2.41644 D13 -0.21337 -0.00003 0.00012 0.00488 0.00501 -0.20836 D14 2.96398 0.00009 0.00108 0.00873 0.00981 2.97379 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.014573 0.001800 NO RMS Displacement 0.004934 0.001200 NO Predicted change in Energy=-6.162383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965065 0.641548 -0.003184 2 8 0 0.309003 1.096468 0.313847 3 6 0 1.158029 -0.005225 -0.010165 4 6 0 -0.948631 -0.669878 -0.224292 5 1 0 -1.764064 1.364633 0.013337 6 1 0 1.622459 0.166970 -0.997327 7 1 0 1.920574 -0.125840 0.763867 8 1 0 -1.728774 -1.377855 -0.451947 9 8 0 0.337643 -1.172372 -0.068239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389499 0.000000 3 C 2.219435 1.428131 0.000000 4 C 1.330037 2.234103 2.219376 0.000000 5 H 1.077740 2.111829 3.227335 2.204684 0.000000 6 H 2.812263 2.075647 1.104461 2.812189 3.731538 7 H 3.082883 2.072129 1.093229 3.082982 4.044918 8 H 2.205137 3.295641 3.226905 1.077813 2.781900 9 O 2.234186 2.300966 1.427808 1.389732 3.295484 6 7 8 9 6 H 0.000000 7 H 1.810087 0.000000 8 H 3.730240 4.045181 0.000000 9 O 2.075522 2.072028 2.111761 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 0.981158 0.664306 0.032964 2 8 0 -0.313293 1.150778 -0.102872 3 6 0 -1.135747 0.000745 0.098502 4 6 0 0.980179 -0.665731 0.032930 5 1 0 1.777503 1.389304 0.074617 6 1 0 -1.520186 0.000942 1.133896 7 1 0 -1.957442 0.001696 -0.622584 8 1 0 1.774765 -1.392593 0.077467 9 8 0 -0.315230 -1.150187 -0.103349 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9537405 8.5614627 4.5478196 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6890414530 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000025 0.000492 0.001769 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116362386 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000127110 0.000112899 0.000113272 2 8 -0.000028432 -0.000020622 -0.000064593 3 6 0.000159106 0.000075182 -0.000002516 4 6 -0.000029211 -0.000277486 -0.000038200 5 1 0.000024357 0.000061670 -0.000040418 6 1 0.000067533 -0.000002381 0.000062621 7 1 0.000046831 -0.000011710 0.000031079 8 1 0.000009711 0.000022270 0.000070799 9 8 -0.000122786 0.000040179 -0.000132043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277486 RMS 0.000089229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175697 RMS 0.000063947 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= -8.74D-06 DEPred=-6.16D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.5157D+00 1.0110D-01 Trust test= 1.42D+00 RLast= 3.37D-02 DXMaxT set to 9.01D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00378 0.01189 0.01713 0.03592 0.07705 Eigenvalues --- 0.09697 0.12309 0.12900 0.14721 0.15960 Eigenvalues --- 0.22918 0.25741 0.32202 0.33539 0.34110 Eigenvalues --- 0.34360 0.37431 0.37694 0.39843 0.43472 Eigenvalues --- 0.49465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.61155470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52063 -0.40178 -0.03795 -0.08090 Iteration 1 RMS(Cart)= 0.00505705 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00002208 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62577 0.00007 0.00006 0.00010 0.00016 2.62594 R2 2.51341 0.00018 -0.00055 0.00062 0.00007 2.51348 R3 2.03663 0.00002 -0.00015 0.00017 0.00001 2.03665 R4 2.69878 0.00005 0.00079 -0.00009 0.00070 2.69948 R5 2.08713 -0.00003 -0.00070 0.00016 -0.00054 2.08659 R6 2.06590 0.00006 0.00021 0.00022 0.00043 2.06633 R7 2.69817 0.00013 0.00063 0.00033 0.00096 2.69912 R8 2.03677 -0.00004 0.00028 -0.00029 -0.00002 2.03675 R9 2.62621 0.00000 -0.00096 0.00021 -0.00076 2.62546 A1 1.92775 -0.00004 0.00028 -0.00011 0.00014 1.92788 A2 2.04499 -0.00003 -0.00149 0.00042 -0.00107 2.04392 A3 2.30939 0.00007 0.00133 -0.00023 0.00110 2.31049 A4 1.81397 0.00011 0.00089 0.00124 0.00208 1.81605 A5 1.90975 0.00003 -0.00008 0.00067 0.00060 1.91035 A6 1.91681 0.00005 -0.00046 0.00033 -0.00011 1.91669 A7 1.87364 -0.00012 0.00027 -0.00016 0.00005 1.87368 A8 1.93555 -0.00005 0.00040 -0.00117 -0.00077 1.93478 A9 1.90997 0.00005 0.00027 0.00018 0.00047 1.91043 A10 1.91706 0.00004 -0.00040 0.00019 -0.00019 1.91687 A11 2.31019 0.00002 0.00020 -0.00022 -0.00001 2.31019 A12 1.92760 -0.00006 0.00075 -0.00021 0.00049 1.92810 A13 2.04446 0.00004 -0.00097 0.00049 -0.00048 2.04398 A14 1.81399 0.00013 0.00119 0.00105 0.00218 1.81617 D1 0.20785 0.00000 -0.00435 -0.00326 -0.00762 0.20023 D2 -2.97718 0.00001 -0.00238 -0.00162 -0.00401 -2.98118 D3 3.09304 -0.00003 -0.00207 0.00236 0.00031 3.09334 D4 0.00030 -0.00002 -0.00061 0.00078 0.00017 0.00047 D5 0.00371 -0.00004 -0.00433 0.00036 -0.00397 -0.00026 D6 -3.08903 -0.00003 -0.00287 -0.00122 -0.00410 -3.09313 D7 1.73832 0.00005 0.00818 0.00510 0.01327 1.75158 D8 -2.41644 0.00004 0.00833 0.00429 0.01263 -2.40382 D9 -0.33285 0.00005 0.00775 0.00462 0.01236 -0.32050 D10 0.33301 -0.00005 -0.00803 -0.00420 -0.01223 0.32078 D11 -1.73802 -0.00005 -0.00824 -0.00499 -0.01322 -1.75125 D12 2.41644 -0.00004 -0.00865 -0.00378 -0.01245 2.40399 D13 -0.20836 0.00004 0.00526 0.00210 0.00737 -0.20099 D14 2.97379 0.00004 0.00644 0.00080 0.00725 2.98104 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.016324 0.001800 NO RMS Displacement 0.005053 0.001200 NO Predicted change in Energy=-2.722209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966524 0.641183 -0.002054 2 8 0 0.308881 1.097884 0.307323 3 6 0 1.159044 -0.004858 -0.011742 4 6 0 -0.949705 -0.670166 -0.223809 5 1 0 -1.765167 1.364619 0.016621 6 1 0 1.631097 0.167163 -0.994991 7 1 0 1.916265 -0.126815 0.767610 8 1 0 -1.730261 -1.379039 -0.447170 9 8 0 0.337543 -1.171521 -0.075891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389585 0.000000 3 C 2.221598 1.428502 0.000000 4 C 1.330074 2.234310 2.221357 0.000000 5 H 1.077747 2.111239 3.229129 2.205252 0.000000 6 H 2.821038 2.076179 1.104176 2.820705 3.740571 7 H 3.081019 2.072543 1.093457 3.080897 4.042437 8 H 2.205158 3.295832 3.228940 1.077803 2.782800 9 O 2.234265 2.301712 1.428315 1.389332 3.295748 6 7 8 9 6 H 0.000000 7 H 1.809559 0.000000 8 H 3.740264 4.042389 0.000000 9 O 2.076078 2.072504 2.111095 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 0.981599 0.664792 0.031659 2 8 0 -0.313556 1.150988 -0.099241 3 6 0 -1.137313 0.000171 0.094829 4 6 0 0.981091 -0.665282 0.031888 5 1 0 1.776881 1.390959 0.073436 6 1 0 -1.532164 0.000198 1.125992 7 1 0 -1.952361 0.000478 -0.634104 8 1 0 1.776088 -1.391841 0.073722 9 8 0 -0.314033 -1.150724 -0.099421 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9464500 8.5626122 4.5431180 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6511555643 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000513 -0.000283 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116365332 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000111801 0.000042657 -0.000022567 2 8 0.000016971 -0.000089574 -0.000027865 3 6 -0.000213558 0.000071148 0.000050166 4 6 -0.000115820 -0.000017284 0.000003185 5 1 -0.000019188 -0.000021817 0.000007620 6 1 0.000060920 0.000005864 -0.000024573 7 1 0.000030304 -0.000011092 0.000009508 8 1 0.000009911 0.000032519 0.000025214 9 8 0.000118659 -0.000012422 -0.000020689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213558 RMS 0.000064882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100265 RMS 0.000031235 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= -2.95D-06 DEPred=-2.72D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.5157D+00 1.0378D-01 Trust test= 1.08D+00 RLast= 3.46D-02 DXMaxT set to 9.01D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00301 0.01264 0.01697 0.03600 0.07737 Eigenvalues --- 0.09741 0.12320 0.12981 0.15054 0.15961 Eigenvalues --- 0.23225 0.25886 0.32599 0.33812 0.34103 Eigenvalues --- 0.34811 0.37451 0.37708 0.40483 0.43792 Eigenvalues --- 0.47166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.79105976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06741 0.00585 -0.08249 0.01230 -0.00307 Iteration 1 RMS(Cart)= 0.00140247 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 -0.00006 -0.00004 -0.00025 -0.00028 2.62565 R2 2.51348 -0.00001 0.00000 -0.00015 -0.00015 2.51333 R3 2.03665 0.00000 -0.00001 0.00000 0.00000 2.03664 R4 2.69948 -0.00010 0.00016 -0.00041 -0.00025 2.69923 R5 2.08659 0.00005 -0.00009 0.00016 0.00006 2.08665 R6 2.06633 0.00003 0.00005 0.00012 0.00016 2.06650 R7 2.69912 -0.00003 0.00011 -0.00006 0.00005 2.69917 R8 2.03675 -0.00003 0.00002 -0.00009 -0.00008 2.03667 R9 2.62546 0.00007 -0.00012 0.00011 -0.00001 2.62545 A1 1.92788 0.00002 -0.00002 0.00021 0.00019 1.92807 A2 2.04392 0.00002 -0.00020 0.00018 -0.00001 2.04391 A3 2.31049 -0.00004 0.00022 -0.00045 -0.00022 2.31026 A4 1.81605 0.00001 0.00026 0.00008 0.00034 1.81638 A5 1.91035 0.00000 0.00015 0.00005 0.00021 1.91056 A6 1.91669 0.00000 -0.00003 -0.00002 -0.00005 1.91665 A7 1.87368 0.00004 0.00000 0.00031 0.00031 1.87399 A8 1.93478 -0.00003 -0.00006 -0.00046 -0.00052 1.93427 A9 1.91043 0.00001 0.00006 0.00014 0.00021 1.91064 A10 1.91687 -0.00002 -0.00013 -0.00001 -0.00013 1.91674 A11 2.31019 0.00000 -0.00001 -0.00012 -0.00012 2.31006 A12 1.92810 -0.00003 0.00013 -0.00008 0.00005 1.92814 A13 2.04398 0.00003 -0.00013 0.00020 0.00007 2.04405 A14 1.81617 -0.00003 0.00026 0.00003 0.00028 1.81645 D1 0.20023 0.00001 -0.00071 -0.00069 -0.00141 0.19882 D2 -2.98118 -0.00001 -0.00053 -0.00181 -0.00234 -2.98353 D3 3.09334 -0.00002 -0.00036 -0.00026 -0.00062 3.09272 D4 0.00047 -0.00002 -0.00031 -0.00023 -0.00055 -0.00008 D5 -0.00026 0.00001 -0.00057 0.00106 0.00049 0.00024 D6 -3.09313 0.00001 -0.00052 0.00109 0.00057 -3.09256 D7 1.75158 0.00003 0.00164 0.00170 0.00334 1.75493 D8 -2.40382 -0.00001 0.00165 0.00115 0.00280 -2.40101 D9 -0.32050 -0.00001 0.00148 0.00132 0.00280 -0.31770 D10 0.32078 -0.00001 -0.00166 -0.00145 -0.00311 0.31767 D11 -1.75125 -0.00004 -0.00188 -0.00177 -0.00365 -1.75490 D12 2.40399 0.00001 -0.00177 -0.00129 -0.00306 2.40093 D13 -0.20099 0.00002 0.00120 0.00108 0.00228 -0.19871 D14 2.98104 0.00002 0.00123 0.00111 0.00235 2.98339 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-2.227496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966589 0.641154 -0.002339 2 8 0 0.308887 1.098195 0.305571 3 6 0 1.159097 -0.004739 -0.012114 4 6 0 -0.949928 -0.670165 -0.223815 5 1 0 -1.765525 1.364221 0.017849 6 1 0 1.633449 0.167254 -0.994299 7 1 0 1.914980 -0.127026 0.768607 8 1 0 -1.730800 -1.379092 -0.445693 9 8 0 0.337604 -1.171352 -0.077869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389436 0.000000 3 C 2.221668 1.428372 0.000000 4 C 1.329995 2.234270 2.221619 0.000000 5 H 1.077745 2.111098 3.229297 2.205069 0.000000 6 H 2.822899 2.076241 1.104210 2.822897 3.743020 7 H 3.080242 2.072464 1.093544 3.080194 4.041481 8 H 2.204989 3.295705 3.229294 1.077761 2.782417 9 O 2.234233 2.301889 1.428341 1.389326 3.295670 6 7 8 9 6 H 0.000000 7 H 1.809336 0.000000 8 H 3.743037 4.041522 0.000000 9 O 2.076276 2.072499 2.111101 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 0.981362 0.665084 0.031659 2 8 0 -0.313851 1.150925 -0.098399 3 6 0 -1.137464 -0.000138 0.093858 4 6 0 0.981450 -0.664911 0.031602 5 1 0 1.776548 1.391419 0.072276 6 1 0 -1.535217 -0.000130 1.123942 7 1 0 -1.950908 -0.000190 -0.636995 8 1 0 1.776877 -1.390998 0.072352 9 8 0 -0.313572 -1.150964 -0.098387 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9462736 8.5633869 4.5425115 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6520042668 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000128 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11363506. 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) = -267.116365543 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000005829 0.000077918 0.000037741 2 8 0.000021807 -0.000029173 -0.000016528 3 6 -0.000032651 0.000024592 0.000025155 4 6 -0.000080466 -0.000050799 -0.000013737 5 1 -0.000010824 -0.000007970 -0.000015248 6 1 0.000013497 -0.000005416 -0.000013601 7 1 0.000018386 -0.000006841 0.000001918 8 1 0.000004884 0.000006984 -0.000005220 9 8 0.000071197 -0.000009297 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080466 RMS 0.000031699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066609 RMS 0.000017586 Search for a local minimum. Step number 9 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 9 DE= -2.11D-07 DEPred=-2.23D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 8.93D-03 DXMaxT set to 9.01D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00269 0.01262 0.01920 0.03619 0.07866 Eigenvalues --- 0.09502 0.12274 0.13040 0.14829 0.15989 Eigenvalues --- 0.23407 0.26257 0.32138 0.33525 0.34118 Eigenvalues --- 0.34170 0.37461 0.37660 0.40722 0.43583 Eigenvalues --- 0.49448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.03650192D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97493 0.11294 -0.14581 0.05865 -0.00072 Iteration 1 RMS(Cart)= 0.00016918 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 0.00002 0.00008 -0.00007 0.00001 2.62566 R2 2.51333 0.00006 0.00006 0.00005 0.00011 2.51344 R3 2.03664 0.00000 0.00001 0.00000 0.00000 2.03664 R4 2.69923 -0.00001 0.00000 -0.00006 -0.00006 2.69917 R5 2.08665 0.00002 0.00000 0.00005 0.00005 2.08670 R6 2.06650 0.00001 0.00003 0.00004 0.00006 2.06656 R7 2.69917 0.00000 0.00005 -0.00006 -0.00001 2.69916 R8 2.03667 -0.00001 -0.00003 0.00000 -0.00002 2.03665 R9 2.62545 0.00007 0.00001 0.00013 0.00014 2.62558 A1 1.92807 -0.00001 0.00000 -0.00002 -0.00002 1.92806 A2 2.04391 0.00002 0.00004 0.00008 0.00012 2.04403 A3 2.31026 -0.00001 -0.00003 -0.00005 -0.00008 2.31018 A4 1.81638 0.00003 0.00008 0.00005 0.00012 1.81651 A5 1.91056 0.00000 -0.00002 0.00009 0.00007 1.91063 A6 1.91665 0.00001 0.00002 0.00007 0.00009 1.91673 A7 1.87399 0.00000 -0.00002 0.00008 0.00006 1.87406 A8 1.93427 -0.00001 -0.00006 -0.00008 -0.00013 1.93413 A9 1.91064 -0.00001 0.00004 -0.00009 -0.00005 1.91059 A10 1.91674 0.00000 0.00004 -0.00006 -0.00003 1.91671 A11 2.31006 0.00001 0.00001 0.00000 0.00001 2.31008 A12 1.92814 -0.00002 -0.00003 0.00000 -0.00003 1.92811 A13 2.04405 0.00001 0.00003 0.00000 0.00003 2.04408 A14 1.81645 0.00001 0.00012 -0.00006 0.00006 1.81651 D1 0.19882 -0.00001 -0.00018 -0.00018 -0.00035 0.19847 D2 -2.98353 0.00000 -0.00006 0.00023 0.00017 -2.98335 D3 3.09272 0.00001 0.00026 0.00016 0.00042 3.09314 D4 -0.00008 0.00000 -0.00007 0.00012 0.00005 -0.00002 D5 0.00024 0.00000 0.00012 -0.00033 -0.00022 0.00002 D6 -3.09256 -0.00001 -0.00022 -0.00037 -0.00058 -3.09315 D7 1.75493 0.00000 0.00039 0.00012 0.00052 1.75544 D8 -2.40101 0.00000 0.00032 0.00013 0.00045 -2.40056 D9 -0.31770 0.00000 0.00037 0.00014 0.00051 -0.31719 D10 0.31767 0.00000 -0.00040 -0.00009 -0.00049 0.31718 D11 -1.75490 -0.00001 -0.00039 -0.00019 -0.00058 -1.75548 D12 2.40093 0.00001 -0.00037 0.00000 -0.00036 2.40057 D13 -0.19871 0.00000 0.00029 -0.00001 0.00028 -0.19843 D14 2.98339 0.00000 0.00001 -0.00004 -0.00003 2.98336 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.517028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.33 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0777 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4284 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1042 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4283 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0778 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3893 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.4705 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.1076 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.3682 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0711 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.4668 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.8159 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.3718 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.8253 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4717 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.8208 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.3569 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.4745 -DE/DX = 0.0 ! ! A13 A(8,4,9) 117.1155 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0752 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 11.3915 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -170.9434 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 177.2 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -0.0043 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0135 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -177.1908 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 100.5498 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -137.568 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -18.2028 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 18.2011 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -100.5484 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 137.5631 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) -11.3853 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 170.9355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966589 0.641154 -0.002339 2 8 0 0.308887 1.098195 0.305571 3 6 0 1.159097 -0.004739 -0.012114 4 6 0 -0.949928 -0.670165 -0.223815 5 1 0 -1.765525 1.364221 0.017849 6 1 0 1.633449 0.167254 -0.994299 7 1 0 1.914980 -0.127026 0.768607 8 1 0 -1.730800 -1.379092 -0.445693 9 8 0 0.337604 -1.171352 -0.077869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389436 0.000000 3 C 2.221668 1.428372 0.000000 4 C 1.329995 2.234270 2.221619 0.000000 5 H 1.077745 2.111098 3.229297 2.205069 0.000000 6 H 2.822899 2.076241 1.104210 2.822897 3.743020 7 H 3.080242 2.072464 1.093544 3.080194 4.041481 8 H 2.204989 3.295705 3.229294 1.077761 2.782417 9 O 2.234233 2.301889 1.428341 1.389326 3.295670 6 7 8 9 6 H 0.000000 7 H 1.809336 0.000000 8 H 3.743037 4.041522 0.000000 9 O 2.076276 2.072499 2.111101 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 0.981362 0.665084 0.031659 2 8 0 -0.313851 1.150925 -0.098399 3 6 0 -1.137464 -0.000138 0.093858 4 6 0 0.981450 -0.664911 0.031602 5 1 0 1.776548 1.391419 0.072276 6 1 0 -1.535217 -0.000130 1.123942 7 1 0 -1.950908 -0.000190 -0.636995 8 1 0 1.776877 -1.390998 0.072352 9 8 0 -0.313572 -1.150964 -0.098387 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9462736 8.5633869 4.5425115 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17708 -19.17706 -10.29361 -10.23525 -10.23435 Alpha occ. eigenvalues -- -1.10934 -1.01365 -0.76942 -0.64998 -0.61256 Alpha occ. eigenvalues -- -0.53867 -0.50450 -0.45133 -0.44123 -0.38817 Alpha occ. eigenvalues -- -0.36721 -0.35219 -0.33776 -0.19617 Alpha virt. eigenvalues -- 0.03670 0.11489 0.11924 0.13072 0.14022 Alpha virt. eigenvalues -- 0.16654 0.16663 0.19403 0.32244 0.39117 Alpha virt. eigenvalues -- 0.48145 0.51763 0.53225 0.54448 0.57782 Alpha virt. eigenvalues -- 0.60210 0.62276 0.66285 0.72283 0.79519 Alpha virt. eigenvalues -- 0.81545 0.82003 0.85140 0.88791 0.94433 Alpha virt. eigenvalues -- 1.00344 1.02765 1.05522 1.05530 1.13573 Alpha virt. eigenvalues -- 1.21009 1.26328 1.34508 1.39754 1.40790 Alpha virt. eigenvalues -- 1.50482 1.53032 1.67014 1.70345 1.78954 Alpha virt. eigenvalues -- 1.86824 1.87155 1.92586 1.92603 1.94239 Alpha virt. eigenvalues -- 1.94722 2.04728 2.05388 2.06638 2.08215 Alpha virt. eigenvalues -- 2.23178 2.39382 2.40630 2.43147 2.44727 Alpha virt. eigenvalues -- 2.50406 2.51149 2.57021 2.61903 2.66679 Alpha virt. eigenvalues -- 2.71836 2.76507 2.78977 2.82689 2.93716 Alpha virt. eigenvalues -- 3.01326 3.14386 3.23112 3.25747 3.40212 Alpha virt. eigenvalues -- 3.71526 3.93295 4.07579 4.24895 4.43434 Alpha virt. eigenvalues -- 4.60572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763414 0.250177 -0.059279 0.628931 0.383802 0.007259 2 O 0.250177 8.179354 0.264382 -0.047965 -0.033534 -0.053810 3 C -0.059279 0.264382 4.536162 -0.059288 0.006107 0.361623 4 C 0.628931 -0.047965 -0.059288 4.763341 -0.040692 0.007266 5 H 0.383802 -0.033534 0.006107 -0.040692 0.559785 -0.000047 6 H 0.007259 -0.053810 0.361623 0.007266 -0.000047 0.704681 7 H 0.004394 -0.031784 0.380805 0.004390 -0.000207 -0.068940 8 H -0.040697 0.002715 0.006108 0.383797 0.000987 -0.000047 9 O -0.047972 -0.042323 0.264395 0.250207 0.002715 -0.053808 7 8 9 1 C 0.004394 -0.040697 -0.047972 2 O -0.031784 0.002715 -0.042323 3 C 0.380805 0.006108 0.264395 4 C 0.004390 0.383797 0.250207 5 H -0.000207 0.000987 0.002715 6 H -0.068940 -0.000047 -0.053808 7 H 0.625908 -0.000207 -0.031779 8 H -0.000207 0.559793 -0.033535 9 O -0.031779 -0.033535 8.179268 Mulliken charges: 1 1 C 0.109972 2 O -0.487213 3 C 0.298986 4 C 0.110013 5 H 0.121083 6 H 0.095822 7 H 0.117420 8 H 0.121086 9 O -0.487169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231055 2 O -0.487213 3 C 0.512228 4 C 0.231099 9 O -0.487169 Electronic spatial extent (au): = 296.4616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5853 Y= -0.0003 Z= 0.3892 Tot= 0.7029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0312 YY= -30.8893 ZZ= -29.5318 XY= 0.0010 XZ= 0.0933 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7862 YY= -3.0719 ZZ= -1.7143 XY= 0.0010 XZ= 0.0933 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1373 YYY= 0.0017 ZZZ= -0.8283 XYY= 6.2714 XXY= -0.0015 XXZ= -0.4012 XZZ= -3.2650 YZZ= -0.0006 YYZ= 0.3611 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8433 YYYY= -155.2013 ZZZZ= -35.2048 XXXY= -0.0023 XXXZ= 3.0525 YYYX= 0.0034 YYYZ= -0.0003 ZZZX= -0.1481 ZZZY= -0.0001 XXYY= -46.8344 XXZZ= -36.7074 YYZZ= -32.3384 XXYZ= -0.0002 YYXZ= 0.0836 ZZXY= -0.0004 N-N= 1.776520042668D+02 E-N=-9.803238441675D+02 KE= 2.647896661333D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|XS3015|26 -Jan-2018|0||# opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-0.9665885316,0.64115 36091,-0.0023388722|O,0.3088867912,1.0981954644,0.3055706591|C,1.15909 65241,-0.0047394432,-0.0121139085|C,-0.9499277955,-0.6701650595,-0.223 8151434|H,-1.7655247829,1.3642211345,0.0178493213|H,1.6334486867,0.167 2536653,-0.9942992901|H,1.9149797783,-0.1270264747,0.7686066331|H,-1.7 308000352,-1.3790920421,-0.4456931463|O,0.337603805,-1.1713516138,-0.0 778687031||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163655|RMSD=6.7 62e-009|RMSF=3.170e-005|Dipole=-0.2180344,0.0255227,-0.1681851|Quadrup ole=3.5195412,-2.2557116,-1.2638296,-0.0006411,0.4383898,-0.1667529|PG =C01 [X(C3H4O2)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:49:26 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9665885316,0.6411536091,-0.0023388722 O,0,0.3088867912,1.0981954644,0.3055706591 C,0,1.1590965241,-0.0047394432,-0.0121139085 C,0,-0.9499277955,-0.6701650595,-0.2238151434 H,0,-1.7655247829,1.3642211345,0.0178493213 H,0,1.6334486867,0.1672536653,-0.9942992901 H,0,1.9149797783,-0.1270264747,0.7686066331 H,0,-1.7308000352,-1.3790920421,-0.4456931463 O,0,0.337603805,-1.1713516138,-0.0778687031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.33 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0777 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4284 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.1042 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0778 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3893 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4705 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.1076 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 132.3682 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.0711 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.4668 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 109.8159 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 107.3718 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 110.8253 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.4717 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 109.8208 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 132.3569 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.4745 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 117.1155 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 104.0752 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 11.3915 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -170.9434 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 177.2 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -0.0043 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.0135 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -177.1908 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 100.5498 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -137.568 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -18.2028 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) 18.2011 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -100.5484 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 137.5631 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) -11.3853 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) 170.9355 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 -0.966589 0.641154 -0.002339 2 8 0 0.308887 1.098195 0.305571 3 6 0 1.159097 -0.004739 -0.012114 4 6 0 -0.949928 -0.670165 -0.223815 5 1 0 -1.765525 1.364221 0.017849 6 1 0 1.633449 0.167254 -0.994299 7 1 0 1.914980 -0.127026 0.768607 8 1 0 -1.730800 -1.379092 -0.445693 9 8 0 0.337604 -1.171352 -0.077869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389436 0.000000 3 C 2.221668 1.428372 0.000000 4 C 1.329995 2.234270 2.221619 0.000000 5 H 1.077745 2.111098 3.229297 2.205069 0.000000 6 H 2.822899 2.076241 1.104210 2.822897 3.743020 7 H 3.080242 2.072464 1.093544 3.080194 4.041481 8 H 2.204989 3.295705 3.229294 1.077761 2.782417 9 O 2.234233 2.301889 1.428341 1.389326 3.295670 6 7 8 9 6 H 0.000000 7 H 1.809336 0.000000 8 H 3.743037 4.041522 0.000000 9 O 2.076276 2.072499 2.111101 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 0.981362 0.665084 0.031659 2 8 0 -0.313851 1.150925 -0.098399 3 6 0 -1.137464 -0.000138 0.093858 4 6 0 0.981450 -0.664911 0.031602 5 1 0 1.776548 1.391419 0.072276 6 1 0 -1.535217 -0.000130 1.123942 7 1 0 -1.950908 -0.000190 -0.636995 8 1 0 1.776877 -1.390998 0.072352 9 8 0 -0.313572 -1.150964 -0.098387 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9462736 8.5633869 4.5425115 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6520042668 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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\reactant\dioxole_631G_xs3015.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=11363506. 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) = -267.116365543 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.63D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.25D+01 9.50D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.96D-02 9.58D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 2.08D-04 3.48D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 5.27D-07 1.61D-04. 22 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 4.72D-10 3.73D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 4.35D-13 1.32D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 4.37D-16 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.56 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17708 -19.17706 -10.29361 -10.23525 -10.23435 Alpha occ. eigenvalues -- -1.10934 -1.01365 -0.76942 -0.64998 -0.61256 Alpha occ. eigenvalues -- -0.53867 -0.50450 -0.45133 -0.44123 -0.38817 Alpha occ. eigenvalues -- -0.36721 -0.35219 -0.33776 -0.19617 Alpha virt. eigenvalues -- 0.03670 0.11489 0.11924 0.13072 0.14022 Alpha virt. eigenvalues -- 0.16654 0.16663 0.19403 0.32244 0.39117 Alpha virt. eigenvalues -- 0.48145 0.51763 0.53225 0.54448 0.57782 Alpha virt. eigenvalues -- 0.60210 0.62276 0.66285 0.72283 0.79519 Alpha virt. eigenvalues -- 0.81545 0.82003 0.85140 0.88791 0.94433 Alpha virt. eigenvalues -- 1.00344 1.02765 1.05522 1.05530 1.13573 Alpha virt. eigenvalues -- 1.21009 1.26328 1.34508 1.39754 1.40790 Alpha virt. eigenvalues -- 1.50482 1.53032 1.67014 1.70345 1.78954 Alpha virt. eigenvalues -- 1.86824 1.87155 1.92586 1.92603 1.94239 Alpha virt. eigenvalues -- 1.94722 2.04728 2.05388 2.06638 2.08215 Alpha virt. eigenvalues -- 2.23178 2.39382 2.40630 2.43147 2.44727 Alpha virt. eigenvalues -- 2.50406 2.51149 2.57021 2.61903 2.66679 Alpha virt. eigenvalues -- 2.71836 2.76507 2.78977 2.82689 2.93716 Alpha virt. eigenvalues -- 3.01326 3.14386 3.23112 3.25747 3.40212 Alpha virt. eigenvalues -- 3.71526 3.93295 4.07579 4.24895 4.43434 Alpha virt. eigenvalues -- 4.60572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763413 0.250177 -0.059279 0.628931 0.383802 0.007259 2 O 0.250177 8.179354 0.264382 -0.047965 -0.033534 -0.053810 3 C -0.059279 0.264382 4.536162 -0.059288 0.006107 0.361623 4 C 0.628931 -0.047965 -0.059288 4.763341 -0.040692 0.007266 5 H 0.383802 -0.033534 0.006107 -0.040692 0.559785 -0.000047 6 H 0.007259 -0.053810 0.361623 0.007266 -0.000047 0.704681 7 H 0.004394 -0.031784 0.380805 0.004390 -0.000207 -0.068940 8 H -0.040697 0.002715 0.006108 0.383797 0.000987 -0.000047 9 O -0.047972 -0.042323 0.264395 0.250207 0.002715 -0.053808 7 8 9 1 C 0.004394 -0.040697 -0.047972 2 O -0.031784 0.002715 -0.042323 3 C 0.380805 0.006108 0.264395 4 C 0.004390 0.383797 0.250207 5 H -0.000207 0.000987 0.002715 6 H -0.068940 -0.000047 -0.053808 7 H 0.625908 -0.000207 -0.031779 8 H -0.000207 0.559793 -0.033535 9 O -0.031779 -0.033535 8.179268 Mulliken charges: 1 1 C 0.109972 2 O -0.487213 3 C 0.298986 4 C 0.110013 5 H 0.121083 6 H 0.095822 7 H 0.117420 8 H 0.121086 9 O -0.487169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231055 2 O -0.487213 3 C 0.512228 4 C 0.231099 9 O -0.487169 APT charges: 1 1 C 0.235819 2 O -0.631993 3 C 0.763729 4 C 0.235949 5 H 0.083876 6 H -0.095085 7 H -0.044124 8 H 0.083862 9 O -0.632032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.319694 2 O -0.631993 3 C 0.624520 4 C 0.319811 9 O -0.632032 Electronic spatial extent (au): = 296.4616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5853 Y= -0.0003 Z= 0.3892 Tot= 0.7029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0312 YY= -30.8893 ZZ= -29.5318 XY= 0.0010 XZ= 0.0933 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7862 YY= -3.0719 ZZ= -1.7143 XY= 0.0010 XZ= 0.0933 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1373 YYY= 0.0017 ZZZ= -0.8283 XYY= 6.2714 XXY= -0.0015 XXZ= -0.4012 XZZ= -3.2650 YZZ= -0.0006 YYZ= 0.3611 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8433 YYYY= -155.2013 ZZZZ= -35.2048 XXXY= -0.0023 XXXZ= 3.0525 YYYX= 0.0034 YYYZ= -0.0003 ZZZX= -0.1481 ZZZY= -0.0001 XXYY= -46.8344 XXZZ= -36.7074 YYZZ= -32.3384 XXYZ= -0.0002 YYXZ= 0.0836 ZZXY= -0.0004 N-N= 1.776520042668D+02 E-N=-9.803238441515D+02 KE= 2.647896660753D+02 Exact polarizability: 40.501 0.000 37.823 -0.082 0.000 22.355 Approx polarizability: 52.417 -0.001 69.205 0.477 0.002 31.058 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 --- -3.5408 -0.0012 -0.0010 0.0007 1.9094 2.8418 Low frequencies --- 152.0930 509.8791 717.0337 Diagonal vibrational polarizability: 4.9521610 3.8945312 16.6346535 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 -- 152.0929 509.8791 717.0337 Red. masses -- 2.6162 4.4083 1.6223 Frc consts -- 0.0357 0.6752 0.4914 IR Inten -- 11.3478 0.1315 37.6201 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 -0.01 0.00 0.33 0.03 0.00 0.09 2 8 0.01 0.02 0.18 -0.01 -0.03 -0.18 0.00 -0.11 -0.02 3 6 -0.06 0.00 -0.18 0.00 0.07 0.00 -0.05 0.00 0.00 4 6 0.02 0.00 -0.10 0.01 0.00 -0.33 0.03 0.00 0.09 5 1 0.03 0.00 -0.21 -0.03 0.01 0.59 0.01 0.07 -0.68 6 1 -0.55 0.00 -0.37 0.00 0.13 0.00 -0.10 0.00 -0.01 7 1 0.25 0.00 -0.54 0.00 -0.03 0.00 -0.05 0.00 -0.02 8 1 0.03 0.00 -0.21 0.03 0.01 -0.59 0.01 -0.07 -0.68 9 8 0.01 -0.02 0.18 0.01 -0.03 0.18 0.00 0.11 -0.02 4 5 6 A A A Frequencies -- 724.7335 788.6088 884.9828 Red. masses -- 2.8505 1.2842 8.1727 Frc consts -- 0.8821 0.4706 3.7712 IR Inten -- 18.5084 0.1954 15.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.08 0.00 -0.01 -0.11 0.19 0.33 0.00 2 8 0.01 0.21 -0.01 -0.01 0.00 0.00 0.28 -0.17 0.00 3 6 0.11 0.00 -0.05 0.00 0.02 0.00 0.00 -0.27 0.00 4 6 -0.09 -0.01 0.08 0.00 -0.01 0.11 -0.19 0.33 0.00 5 1 0.12 -0.18 -0.58 -0.06 0.01 0.69 0.21 0.33 0.17 6 1 0.29 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 1 0.06 0.00 0.03 0.00 -0.01 0.00 0.00 0.24 0.00 8 1 0.12 0.18 -0.58 0.06 0.01 -0.70 -0.21 0.33 -0.17 9 8 0.01 -0.21 -0.01 0.01 0.00 0.00 -0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 942.0219 1007.7167 1022.2020 Red. masses -- 3.5060 4.5549 5.4257 Frc consts -- 1.8331 2.7253 3.3402 IR Inten -- 90.5177 17.0805 16.4129 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 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.02 -0.17 0.07 3 6 0.00 0.34 0.00 0.00 -0.13 0.00 0.45 0.00 -0.12 4 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 5 1 -0.32 0.32 -0.10 -0.49 0.16 0.00 -0.32 0.08 0.01 6 1 0.00 0.17 0.00 0.00 0.39 0.00 0.50 0.00 -0.08 7 1 0.00 0.58 0.00 0.00 0.12 0.00 0.39 0.00 -0.05 8 1 0.32 0.32 0.10 0.49 0.16 0.00 -0.32 -0.08 0.01 9 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.17 0.07 10 11 12 A A A Frequencies -- 1117.7970 1161.9249 1204.4845 Red. masses -- 1.7466 1.5656 2.3583 Frc consts -- 1.2858 1.2453 2.0158 IR Inten -- 32.9311 14.3974 170.7941 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 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 0.17 0.02 0.00 3 6 0.04 0.00 -0.09 0.09 0.00 0.16 -0.12 0.00 0.03 4 6 0.11 -0.06 0.01 0.02 -0.03 0.01 -0.11 -0.02 -0.01 5 1 -0.31 0.54 -0.03 -0.14 0.22 -0.03 -0.50 0.43 -0.04 6 1 0.33 0.00 0.02 -0.57 0.00 -0.09 -0.05 0.00 0.05 7 1 -0.20 0.00 0.17 0.59 0.00 -0.37 -0.10 0.00 0.02 8 1 -0.30 -0.54 -0.03 -0.14 -0.22 -0.03 -0.50 -0.43 -0.04 9 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1214.8896 1312.5630 1459.5416 Red. masses -- 1.0795 1.2764 1.3666 Frc consts -- 0.9387 1.2956 1.7152 IR Inten -- 0.8245 2.2540 7.6977 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 8 0.01 -0.02 0.03 -0.02 -0.04 0.01 0.05 -0.02 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.12 0.00 4 6 -0.03 0.00 -0.01 0.08 0.06 0.01 0.06 0.04 0.01 5 1 -0.06 0.09 0.00 0.40 -0.46 0.04 0.12 -0.17 0.01 6 1 0.00 0.63 0.00 0.00 0.44 0.00 0.00 -0.70 0.00 7 1 0.00 -0.75 0.00 0.00 0.17 0.00 0.00 -0.62 0.00 8 1 0.05 0.09 0.00 -0.40 -0.46 -0.04 -0.12 -0.17 -0.01 9 8 -0.01 -0.02 -0.03 0.02 -0.04 -0.01 -0.05 -0.02 0.00 16 17 18 A A A Frequencies -- 1553.9155 1702.3695 2959.2367 Red. masses -- 1.1050 5.8171 1.0720 Frc consts -- 1.5720 9.9326 5.5311 IR Inten -- 6.5900 30.2174 125.7827 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 8 -0.01 -0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 3 6 -0.09 0.00 0.02 -0.03 0.00 -0.01 0.04 0.00 -0.07 4 6 0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 -0.05 0.05 0.00 0.00 0.00 6 1 0.65 0.00 0.27 -0.03 0.00 0.00 -0.33 0.00 0.92 7 1 0.44 0.00 -0.54 -0.06 0.00 0.03 -0.12 0.00 -0.13 8 1 0.01 0.00 0.00 0.52 0.05 0.05 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3100.4125 3293.9143 3319.7593 Red. masses -- 1.0976 1.0884 1.1133 Frc consts -- 6.2163 6.9574 7.2289 IR Inten -- 48.9960 2.1674 1.1987 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.01 0.00 0.00 0.52 0.47 0.03 0.52 0.48 0.03 6 1 -0.06 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.01 0.00 0.00 -0.52 0.48 -0.03 0.51 -0.48 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.73105 210.75087 397.30031 X -0.00034 0.99999 -0.00427 Y 1.00000 0.00034 0.00000 Z 0.00000 0.00427 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42935 0.41098 0.21801 Rotational constants (GHZ): 8.94627 8.56339 4.54251 Zero-point vibrational energy 180337.5 (Joules/Mol) 43.10170 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.83 733.60 1031.65 1042.73 1134.63 (Kelvin) 1273.29 1355.36 1449.88 1470.72 1608.26 1671.75 1732.98 1747.95 1888.48 2099.95 2235.74 2449.33 4257.68 4460.80 4739.20 4776.39 Zero-point correction= 0.068687 (Hartree/Particle) Thermal correction to Energy= 0.072937 Thermal correction to Enthalpy= 0.073881 Thermal correction to Gibbs Free Energy= 0.041657 Sum of electronic and zero-point Energies= -267.047679 Sum of electronic and thermal Energies= -267.043428 Sum of electronic and thermal Enthalpies= -267.042484 Sum of electronic and thermal Free Energies= -267.074709 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.769 14.248 67.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 43.991 8.287 4.744 Vibration 1 0.619 1.900 2.646 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.690601D-19 -19.160773 -44.119310 Total V=0 0.270992D+13 12.432957 28.627941 Vib (Bot) 0.617881D-31 -31.209095 -71.861597 Vib (Bot) 1 0.133238D+01 0.124629 0.286968 Vib (Bot) 2 0.319500D+00 -0.495529 -1.140997 Vib (V=0) 0.242457D+01 0.384635 0.885654 Vib (V=0) 1 0.192311D+01 0.284004 0.653943 Vib (V=0) 2 0.109336D+01 0.038765 0.089259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465240D+05 4.667677 10.747723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005828 0.000077955 0.000037749 2 8 0.000021785 -0.000029178 -0.000016533 3 6 -0.000032662 0.000024578 0.000025152 4 6 -0.000080462 -0.000050789 -0.000013739 5 1 -0.000010814 -0.000007981 -0.000015247 6 1 0.000013498 -0.000005414 -0.000013603 7 1 0.000018389 -0.000006840 0.000001919 8 1 0.000004870 0.000006973 -0.000005222 9 8 0.000071224 -0.000009304 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080462 RMS 0.000031704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066628 RMS 0.000017589 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 --- 0.00280 0.01160 0.02204 0.03492 0.08235 Eigenvalues --- 0.09187 0.10293 0.10581 0.11421 0.11970 Eigenvalues --- 0.20686 0.26435 0.26598 0.29069 0.31948 Eigenvalues --- 0.34678 0.37827 0.38332 0.38863 0.42409 Eigenvalues --- 0.58763 Angle between quadratic step and forces= 66.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012189 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 0.00002 0.00000 -0.00001 -0.00001 2.62564 R2 2.51333 0.00006 0.00000 0.00009 0.00009 2.51342 R3 2.03664 0.00000 0.00000 0.00001 0.00001 2.03665 R4 2.69923 -0.00001 0.00000 -0.00008 -0.00008 2.69915 R5 2.08665 0.00002 0.00000 0.00006 0.00006 2.08672 R6 2.06650 0.00001 0.00000 0.00006 0.00006 2.06656 R7 2.69917 0.00000 0.00000 -0.00002 -0.00002 2.69915 R8 2.03667 -0.00001 0.00000 -0.00003 -0.00003 2.03665 R9 2.62545 0.00007 0.00000 0.00020 0.00020 2.62564 A1 1.92807 -0.00001 0.00000 0.00000 0.00000 1.92807 A2 2.04391 0.00002 0.00000 0.00015 0.00015 2.04406 A3 2.31026 -0.00001 0.00000 -0.00013 -0.00013 2.31013 A4 1.81638 0.00003 0.00000 0.00012 0.00012 1.81650 A5 1.91056 0.00000 0.00000 0.00006 0.00006 1.91062 A6 1.91665 0.00001 0.00000 0.00008 0.00008 1.91673 A7 1.87399 0.00000 0.00000 0.00004 0.00004 1.87403 A8 1.93427 -0.00001 0.00000 -0.00015 -0.00015 1.93412 A9 1.91064 -0.00001 0.00000 -0.00002 -0.00002 1.91062 A10 1.91674 0.00000 0.00000 -0.00001 -0.00001 1.91673 A11 2.31006 0.00001 0.00000 0.00007 0.00007 2.31013 A12 1.92814 -0.00002 0.00000 -0.00007 -0.00007 1.92807 A13 2.04405 0.00001 0.00000 0.00001 0.00001 2.04406 A14 1.81645 0.00001 0.00000 0.00004 0.00004 1.81650 D1 0.19882 -0.00001 0.00000 -0.00025 -0.00025 0.19856 D2 -2.98353 0.00000 0.00000 0.00022 0.00022 -2.98331 D3 3.09272 0.00001 0.00000 0.00035 0.00035 3.09307 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D5 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D6 -3.09256 -0.00001 0.00000 -0.00051 -0.00051 -3.09307 D7 1.75493 0.00000 0.00000 0.00036 0.00036 1.75529 D8 -2.40101 0.00000 0.00000 0.00027 0.00027 -2.40074 D9 -0.31770 0.00000 0.00000 0.00033 0.00033 -0.31737 D10 0.31767 0.00000 0.00000 -0.00030 -0.00030 0.31737 D11 -1.75490 -0.00001 0.00000 -0.00039 -0.00039 -1.75529 D12 2.40093 0.00001 0.00000 -0.00019 -0.00019 2.40074 D13 -0.19871 0.00000 0.00000 0.00015 0.00015 -0.19856 D14 2.98339 0.00000 0.00000 -0.00008 -0.00008 2.98331 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.482838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.33 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0777 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4284 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1042 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4283 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0778 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3893 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.4705 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.1076 -DE/DX = 0.0 ! ! A3 A(4,1,5) 132.3682 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.0711 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.4668 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.8159 -DE/DX = 0.0 ! ! A7 A(2,3,9) 107.3718 -DE/DX = 0.0 ! ! A8 A(6,3,7) 110.8253 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.4717 -DE/DX = 0.0 ! ! A10 A(7,3,9) 109.8208 -DE/DX = 0.0 ! ! A11 A(1,4,8) 132.3569 -DE/DX = 0.0 ! ! A12 A(1,4,9) 110.4745 -DE/DX = 0.0 ! ! A13 A(8,4,9) 117.1155 -DE/DX = 0.0 ! ! A14 A(3,9,4) 104.0752 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 11.3915 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -170.9434 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 177.2 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -0.0043 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.0135 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -177.1908 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 100.5498 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -137.568 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -18.2028 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) 18.2011 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -100.5484 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 137.5631 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) -11.3853 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 170.9355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d,p)|C3H4O2|XS3015|26 -Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.9665885316,0.6411536091,- 0.0023388722|O,0.3088867912,1.0981954644,0.3055706591|C,1.1590965241,- 0.0047394432,-0.0121139085|C,-0.9499277955,-0.6701650595,-0.2238151434 |H,-1.7655247829,1.3642211345,0.0178493213|H,1.6334486867,0.1672536653 ,-0.9942992901|H,1.9149797783,-0.1270264747,0.7686066331|H,-1.73080003 52,-1.3790920421,-0.4456931463|O,0.337603805,-1.1713516138,-0.07786870 31||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163655|RMSD=1.447e-009 |RMSF=3.170e-005|ZeroPoint=0.0686869|Thermal=0.0729372|Dipole=-0.21803 44,0.025523,-0.168185|DipoleDeriv=0.5410902,0.3234834,0.1654381,0.2981 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:50:32 2018.