Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7484. 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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b 3lyp_631gd2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- 1,3 dioxole b3lyp/6-31gd 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98777 -0.66427 0.0101 C -0.98773 0.66434 0.01007 C 1.15116 -0.00004 0.01912 H -1.78171 -1.39388 0.02024 H -1.78159 1.39403 0.0201 H 1.81981 -0.00006 -0.85348 H 1.7392 -0.00009 0.95017 O 0.30944 1.15692 -0.01916 O 0.30934 -1.15695 -0.01919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 estimate D2E/DX2 ! ! R2 R(1,4) 1.0783 estimate D2E/DX2 ! ! R3 R(1,9) 1.3878 estimate D2E/DX2 ! ! R4 R(2,5) 1.0783 estimate D2E/DX2 ! ! R5 R(2,8) 1.3879 estimate D2E/DX2 ! ! R6 R(3,6) 1.0993 estimate D2E/DX2 ! ! R7 R(3,7) 1.1012 estimate D2E/DX2 ! ! R8 R(3,8) 1.4313 estimate D2E/DX2 ! ! R9 R(3,9) 1.4313 estimate D2E/DX2 ! ! A1 A(2,1,4) 132.582 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.7917 estimate D2E/DX2 ! ! A3 A(4,1,9) 116.6242 estimate D2E/DX2 ! ! A4 A(1,2,5) 132.5839 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.7907 estimate D2E/DX2 ! ! A6 A(5,2,8) 116.6233 estimate D2E/DX2 ! ! A7 A(6,3,7) 110.2621 estimate D2E/DX2 ! ! A8 A(6,3,8) 109.6627 estimate D2E/DX2 ! ! A9 A(6,3,9) 109.6623 estimate D2E/DX2 ! ! A10 A(7,3,8) 109.6757 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.6738 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.8656 estimate D2E/DX2 ! ! A13 A(2,8,3) 105.2007 estimate D2E/DX2 ! ! A14 A(1,9,3) 105.2002 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0056 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -179.4403 estimate D2E/DX2 ! ! D3 D(9,1,2,5) 179.4312 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0034 estimate D2E/DX2 ! ! D5 D(2,1,9,3) 2.379 estimate D2E/DX2 ! ! D6 D(4,1,9,3) -178.0849 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -2.3737 estimate D2E/DX2 ! ! D8 D(5,2,8,3) 178.0919 estimate D2E/DX2 ! ! D9 D(6,3,8,2) 123.1534 estimate D2E/DX2 ! ! D10 D(7,3,8,2) -115.6263 estimate D2E/DX2 ! ! D11 D(9,3,8,2) 3.7742 estimate D2E/DX2 ! ! D12 D(6,3,9,1) -123.1555 estimate D2E/DX2 ! ! D13 D(7,3,9,1) 115.6256 estimate D2E/DX2 ! ! D14 D(8,3,9,1) -3.7762 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987768 -0.664265 0.010101 2 6 0 -0.987725 0.664338 0.010071 3 6 0 1.151160 -0.000036 0.019121 4 1 0 -1.781708 -1.393881 0.020244 5 1 0 -1.781592 1.394031 0.020103 6 1 0 1.819806 -0.000056 -0.853480 7 1 0 1.739199 -0.000089 0.950166 8 8 0 0.309444 1.156921 -0.019162 9 8 0 0.309342 -1.156949 -0.019187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 C 2.239709 2.239711 0.000000 4 H 1.078324 2.206078 3.247233 0.000000 5 H 2.206091 1.078322 3.247223 2.787912 0.000000 6 H 3.011547 3.011539 1.099327 3.959425 3.959380 7 H 2.959933 2.959959 1.101197 3.899256 3.899302 8 O 2.236143 1.387854 1.431259 3.298645 2.104803 9 O 1.387836 2.236141 1.431284 2.104800 3.298643 6 7 8 9 6 H 0.000000 7 H 1.805446 0.000000 8 O 2.077469 2.079055 0.000000 9 O 2.077486 2.079053 2.313870 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 -0.987781 -0.664264 0.006678 2 6 0 -0.987737 0.664339 0.006654 3 6 0 1.151129 -0.000037 0.019346 4 1 0 -1.781738 -1.393880 0.015466 5 1 0 -1.781619 1.394032 0.015336 6 1 0 1.821261 -0.000054 -0.852115 7 1 0 1.737581 -0.000094 0.951391 8 8 0 0.309480 1.156921 -0.020367 9 8 0 0.309376 -1.156949 -0.020401 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932272 8.5673197 4.4926400 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3101486659 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110238067 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17678 -19.17677 -10.29349 -10.23443 -10.23352 Alpha occ. eigenvalues -- -1.10742 -1.01355 -0.77010 -0.64962 -0.61450 Alpha occ. eigenvalues -- -0.53866 -0.50169 -0.45161 -0.44327 -0.38918 Alpha occ. eigenvalues -- -0.35815 -0.35372 -0.34663 -0.19222 Alpha virt. eigenvalues -- 0.04220 0.11196 0.11841 0.12942 0.14360 Alpha virt. eigenvalues -- 0.16588 0.16662 0.18995 0.32759 0.39132 Alpha virt. eigenvalues -- 0.48383 0.51807 0.52635 0.54635 0.58565 Alpha virt. eigenvalues -- 0.60580 0.62263 0.67062 0.73040 0.81093 Alpha virt. eigenvalues -- 0.81516 0.82905 0.86854 0.89907 0.96943 Alpha virt. eigenvalues -- 1.00081 1.03218 1.05846 1.06449 1.13771 Alpha virt. eigenvalues -- 1.21224 1.33876 1.39540 1.40168 1.45544 Alpha virt. eigenvalues -- 1.51218 1.57571 1.69439 1.70513 1.89081 Alpha virt. eigenvalues -- 1.90801 1.93391 1.97342 1.98037 2.04115 Alpha virt. eigenvalues -- 2.18085 2.19970 2.21596 2.22415 2.36818 Alpha virt. eigenvalues -- 2.42499 2.54769 2.54841 2.67475 2.73075 Alpha virt. eigenvalues -- 2.73444 2.85773 2.90579 3.10414 3.92701 Alpha virt. eigenvalues -- 4.01704 4.14768 4.29378 4.34203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815804 0.635189 -0.059850 0.372793 -0.041709 0.004970 2 C 0.635189 4.815818 -0.059851 -0.041711 0.372793 0.004970 3 C -0.059850 -0.059851 4.649419 0.006319 0.006319 0.363868 4 H 0.372793 -0.041711 0.006319 0.529360 0.000816 -0.000173 5 H -0.041709 0.372793 0.006319 0.000816 0.529358 -0.000173 6 H 0.004970 0.004970 0.363868 -0.000173 -0.000173 0.629696 7 H 0.005567 0.005567 0.359648 -0.000147 -0.000147 -0.072552 8 O -0.044234 0.249838 0.263147 0.002722 -0.034919 -0.040030 9 O 0.249841 -0.044235 0.263139 -0.034920 0.002722 -0.040029 7 8 9 1 C 0.005567 -0.044234 0.249841 2 C 0.005567 0.249838 -0.044235 3 C 0.359648 0.263147 0.263139 4 H -0.000147 0.002722 -0.034920 5 H -0.000147 -0.034919 0.002722 6 H -0.072552 -0.040030 -0.040029 7 H 0.647593 -0.044817 -0.044816 8 O -0.044817 8.165739 -0.040180 9 O -0.044816 -0.040180 8.165745 Mulliken charges: 1 1 C 0.061629 2 C 0.061621 3 C 0.207842 4 H 0.164940 5 H 0.164941 6 H 0.149453 7 H 0.144105 8 O -0.477265 9 O -0.477267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226569 2 C 0.226562 3 C 0.501401 8 O -0.477265 9 O -0.477267 Electronic spatial extent (au): = 298.1650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0791 Tot= 0.5902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1152 YY= -30.9176 ZZ= -29.4483 XY= -0.0003 XZ= -0.0302 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7118 YY= -3.0906 ZZ= -1.6212 XY= -0.0003 XZ= -0.0302 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6023 YYY= 0.0008 ZZZ= -0.1783 XYY= -6.3364 XXY= -0.0006 XXZ= -0.0980 XZZ= 3.4741 YZZ= -0.0002 YYZ= 0.0802 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.4635 YYYY= -155.9940 ZZZZ= -33.7447 XXXY= 0.0008 XXXZ= -0.6883 YYYX= -0.0010 YYYZ= -0.0004 ZZZX= 0.0121 ZZZY= 0.0000 XXYY= -47.2450 XXZZ= -36.7134 YYZZ= -32.2290 XXYZ= -0.0006 YYXZ= -0.0226 ZZXY= 0.0001 N-N= 1.773101486659D+02 E-N=-9.796278733024D+02 KE= 2.647779009529D+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 0.000084257 -0.000117899 0.000132686 2 6 0.000095536 0.000120958 0.000136931 3 6 0.000840554 -0.000007537 -0.000177320 4 1 0.000009455 0.000062830 -0.000013872 5 1 0.000007428 -0.000063169 -0.000009265 6 1 -0.000581482 -0.000001012 0.000695479 7 1 -0.000495492 0.000001671 -0.000387962 8 8 0.000014028 -0.000509541 -0.000191368 9 8 0.000025716 0.000513697 -0.000185309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840554 RMS 0.000312735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905604 RMS 0.000210675 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01394 0.02271 0.02571 0.02826 0.07465 Eigenvalues --- 0.09952 0.11773 0.12116 0.15999 0.16000 Eigenvalues --- 0.22517 0.23426 0.33550 0.33757 0.36198 Eigenvalues --- 0.36198 0.38099 0.39561 0.45245 0.47170 Eigenvalues --- 0.57062 RFO step: Lambda=-8.77565368D-06 EMin= 1.39390037D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232077 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00012 0.00000 -0.00019 -0.00019 2.51051 R2 2.03774 -0.00005 0.00000 -0.00014 -0.00014 2.03760 R3 2.62263 -0.00015 0.00000 -0.00030 -0.00030 2.62233 R4 2.03773 -0.00005 0.00000 -0.00013 -0.00013 2.03760 R5 2.62266 -0.00016 0.00000 -0.00032 -0.00032 2.62235 R6 2.07743 -0.00091 0.00000 -0.00268 -0.00268 2.07474 R7 2.08096 -0.00059 0.00000 -0.00177 -0.00177 2.07919 R8 2.70469 -0.00034 0.00000 -0.00084 -0.00084 2.70385 R9 2.70473 -0.00034 0.00000 -0.00086 -0.00086 2.70388 A1 2.31399 0.00001 0.00000 -0.00005 -0.00005 2.31394 A2 1.93368 -0.00010 0.00000 -0.00042 -0.00042 1.93325 A3 2.03548 0.00009 0.00000 0.00046 0.00046 2.03594 A4 2.31403 0.00001 0.00000 -0.00006 -0.00006 2.31396 A5 1.93366 -0.00010 0.00000 -0.00042 -0.00042 1.93324 A6 2.03546 0.00009 0.00000 0.00047 0.00047 2.03593 A7 1.92444 0.00012 0.00000 0.00134 0.00134 1.92578 A8 1.91397 0.00000 0.00000 0.00004 0.00004 1.91401 A9 1.91397 0.00000 0.00000 0.00002 0.00002 1.91399 A10 1.91420 -0.00002 0.00000 -0.00039 -0.00039 1.91381 A11 1.91417 -0.00002 0.00000 -0.00037 -0.00036 1.91381 A12 1.88261 -0.00010 0.00000 -0.00069 -0.00070 1.88191 A13 1.83610 0.00014 0.00000 0.00053 0.00052 1.83662 A14 1.83609 0.00014 0.00000 0.00053 0.00053 1.83662 D1 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D2 -3.13182 0.00004 0.00000 0.00180 0.00180 -3.13002 D3 3.13167 -0.00003 0.00000 -0.00166 -0.00166 3.13000 D4 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D5 0.04152 0.00005 0.00000 0.00364 0.00364 0.04516 D6 -3.10817 0.00002 0.00000 0.00225 0.00225 -3.10592 D7 -0.04143 -0.00005 0.00000 -0.00383 -0.00383 -0.04526 D8 3.10829 -0.00002 0.00000 -0.00235 -0.00235 3.10594 D9 2.14943 0.00002 0.00000 0.00558 0.00558 2.15501 D10 -2.01806 0.00016 0.00000 0.00702 0.00702 -2.01104 D11 0.06587 0.00008 0.00000 0.00595 0.00595 0.07182 D12 -2.14947 -0.00002 0.00000 -0.00553 -0.00553 -2.15500 D13 2.01805 -0.00016 0.00000 -0.00697 -0.00697 2.01108 D14 -0.06591 -0.00008 0.00000 -0.00588 -0.00588 -0.07178 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.007530 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-4.387444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987450 -0.664214 0.010721 2 6 0 -0.987404 0.664291 0.010735 3 6 0 1.151458 -0.000039 0.018280 4 1 0 -1.781361 -1.393740 0.021908 5 1 0 -1.781247 1.393889 0.021874 6 1 0 1.821607 -0.000102 -0.851375 7 1 0 1.735214 -0.000042 0.950914 8 8 0 0.309718 1.156264 -0.022569 9 8 0 0.309622 -1.156293 -0.022512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328505 0.000000 3 C 2.239668 2.239670 0.000000 4 H 1.078252 2.205897 3.247128 0.000000 5 H 2.205907 1.078251 3.247123 2.787629 0.000000 6 H 3.012484 3.012506 1.097907 3.960584 3.960598 7 H 2.956009 2.955998 1.100262 3.895092 3.895081 8 O 2.235597 1.387685 1.430815 3.298046 2.104893 9 O 1.387675 2.235600 1.430830 2.104890 3.298050 6 7 8 9 6 H 0.000000 7 H 1.804358 0.000000 8 O 2.076033 2.077679 0.000000 9 O 2.076028 2.077688 2.312557 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 -0.987681 -0.664242 0.007356 2 6 0 -0.987673 0.664263 0.007391 3 6 0 1.151178 -0.000007 0.020988 4 1 0 -1.781599 -1.393791 0.016282 5 1 0 -1.781566 1.393838 0.016292 6 1 0 1.823789 -0.000036 -0.846765 7 1 0 1.732289 -0.000007 0.955272 8 8 0 0.309524 1.156273 -0.022228 9 8 0 0.309494 -1.156284 -0.022208 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8946371 8.5744581 4.4951090 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3561244283 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000203 -0.000015 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110244564 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000055803 -0.000113815 0.000126985 2 6 0.000062248 0.000114705 0.000116537 3 6 -0.000017756 -0.000004335 0.000037062 4 1 -0.000001843 0.000002051 0.000007148 5 1 -0.000002625 -0.000002756 0.000007832 6 1 -0.000016865 0.000001508 0.000090945 7 1 -0.000046289 -0.000000576 0.000107126 8 8 -0.000018530 0.000019024 -0.000245091 9 8 -0.000014143 -0.000015807 -0.000248544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248544 RMS 0.000088155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105630 RMS 0.000052725 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.50D-06 DEPred=-4.39D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D-01 5.1079D-02 Trust test= 1.48D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00481 0.02271 0.02572 0.02826 0.07500 Eigenvalues --- 0.10095 0.11767 0.12110 0.15999 0.16023 Eigenvalues --- 0.22515 0.24053 0.33401 0.36178 0.36198 Eigenvalues --- 0.37263 0.39557 0.45240 0.45602 0.48772 Eigenvalues --- 0.60614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.93761016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92020 -0.92020 Iteration 1 RMS(Cart)= 0.00723413 RMS(Int)= 0.00004489 Iteration 2 RMS(Cart)= 0.00004771 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51051 0.00011 -0.00017 0.00034 0.00018 2.51069 R2 2.03760 0.00000 -0.00013 -0.00002 -0.00015 2.03745 R3 2.62233 -0.00005 -0.00028 -0.00024 -0.00052 2.62181 R4 2.03760 0.00000 -0.00012 -0.00002 -0.00015 2.03745 R5 2.62235 -0.00005 -0.00029 -0.00026 -0.00055 2.62180 R6 2.07474 -0.00008 -0.00247 -0.00094 -0.00341 2.07133 R7 2.07919 0.00007 -0.00163 0.00006 -0.00156 2.07763 R8 2.70385 0.00000 -0.00077 -0.00019 -0.00097 2.70288 R9 2.70388 0.00000 -0.00079 -0.00021 -0.00101 2.70287 A1 2.31394 -0.00001 -0.00005 -0.00005 -0.00008 2.31386 A2 1.93325 0.00001 -0.00039 -0.00010 -0.00052 1.93274 A3 2.03594 0.00000 0.00042 0.00012 0.00055 2.03649 A4 2.31396 -0.00001 -0.00006 -0.00007 -0.00012 2.31385 A5 1.93324 0.00001 -0.00039 -0.00008 -0.00050 1.93274 A6 2.03593 0.00000 0.00043 0.00013 0.00057 2.03650 A7 1.92578 0.00003 0.00124 0.00072 0.00196 1.92774 A8 1.91401 -0.00004 0.00004 -0.00030 -0.00024 1.91377 A9 1.91399 -0.00003 0.00002 -0.00025 -0.00022 1.91377 A10 1.91381 -0.00001 -0.00036 -0.00010 -0.00044 1.91337 A11 1.91381 -0.00001 -0.00034 -0.00011 -0.00044 1.91337 A12 1.88191 0.00006 -0.00064 0.00002 -0.00069 1.88123 A13 1.83662 -0.00004 0.00048 -0.00053 -0.00011 1.83651 A14 1.83662 -0.00004 0.00048 -0.00052 -0.00010 1.83651 D1 -0.00008 0.00000 0.00002 0.00009 0.00011 0.00003 D2 -3.13002 0.00002 0.00166 0.00264 0.00429 -3.12573 D3 3.13000 -0.00002 -0.00153 -0.00270 -0.00423 3.12577 D4 0.00006 0.00000 0.00011 -0.00016 -0.00004 0.00002 D5 0.04516 0.00007 0.00335 0.00887 0.01221 0.05737 D6 -3.10592 0.00004 0.00207 0.00657 0.00863 -3.09728 D7 -0.04526 -0.00006 -0.00352 -0.00862 -0.01214 -0.05740 D8 3.10594 -0.00004 -0.00217 -0.00653 -0.00869 3.09725 D9 2.15501 0.00008 0.00514 0.01341 0.01853 2.17355 D10 -2.01104 0.00009 0.00646 0.01405 0.02052 -1.99052 D11 0.07182 0.00010 0.00547 0.01387 0.01934 0.09115 D12 -2.15500 -0.00008 -0.00508 -0.01347 -0.01854 -2.17354 D13 2.01108 -0.00009 -0.00641 -0.01412 -0.02055 1.99053 D14 -0.07178 -0.00011 -0.00541 -0.01395 -0.01936 -0.09114 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.021125 0.001800 NO RMS Displacement 0.007236 0.001200 NO Predicted change in Energy=-6.735860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986674 -0.664259 0.012310 2 6 0 -0.986617 0.664343 0.012289 3 6 0 1.151467 -0.000048 0.016028 4 1 0 -1.780521 -1.393659 0.027746 5 1 0 -1.780411 1.393803 0.027725 6 1 0 1.828764 -0.000097 -0.845776 7 1 0 1.724035 -0.000045 0.954604 8 8 0 0.310102 1.155555 -0.033504 9 8 0 0.310011 -1.155579 -0.033445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328602 0.000000 3 C 2.238936 2.238936 0.000000 4 H 1.078172 2.205877 3.246358 0.000000 5 H 2.205873 1.078174 3.246362 2.787462 0.000000 6 H 3.017302 3.017305 1.096101 3.966358 3.966372 7 H 2.945682 2.945676 1.099436 3.883701 3.883691 8 O 2.235050 1.387396 1.430303 3.297415 2.104936 9 O 1.387401 2.235051 1.430296 2.104935 3.297417 6 7 8 9 6 H 0.000000 7 H 1.803423 0.000000 8 O 2.074042 2.076289 0.000000 9 O 2.074038 2.076286 2.311134 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 -0.987290 -0.664314 0.009498 2 6 0 -0.987307 0.664287 0.009506 3 6 0 1.150749 0.000015 0.026557 4 1 0 -1.781177 -1.393759 0.019971 5 1 0 -1.781222 1.393703 0.020010 6 1 0 1.833405 0.000022 -0.831009 7 1 0 1.717457 0.000029 0.968683 8 8 0 0.309645 1.155572 -0.028194 9 8 0 0.309683 -1.155562 -0.028184 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8997207 8.5800528 4.4989945 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.4153210937 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000631 -0.000013 Ang= -0.07 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=7023057. 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) = -267.110256721 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000082289 0.000077055 0.000119131 2 6 -0.000086190 -0.000078132 0.000117917 3 6 -0.000889966 0.000001707 0.000220078 4 1 -0.000027596 -0.000057032 0.000038183 5 1 -0.000026393 0.000056902 0.000036801 6 1 0.000662143 0.000000291 -0.000540585 7 1 0.000435044 -0.000000070 0.000664420 8 8 0.000009558 0.000539733 -0.000326939 9 8 0.000005688 -0.000540454 -0.000329004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889966 RMS 0.000336959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834316 RMS 0.000227664 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-05 DEPred=-6.74D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 5.0454D-01 1.5831D-01 Trust test= 1.80D+00 RLast= 5.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00054 0.02272 0.02591 0.02826 0.07511 Eigenvalues --- 0.10405 0.11759 0.12102 0.15998 0.16030 Eigenvalues --- 0.22507 0.24039 0.33425 0.36181 0.36198 Eigenvalues --- 0.37439 0.39547 0.45227 0.46368 0.57090 Eigenvalues --- 1.52022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.72242081D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82316 0.00000 -1.82316 Iteration 1 RMS(Cart)= 0.03404983 RMS(Int)= 0.00100128 Iteration 2 RMS(Cart)= 0.00105291 RMS(Int)= 0.00048141 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51069 0.00016 0.00000 0.00055 0.00082 2.51151 R2 2.03745 0.00006 -0.00052 -0.00011 -0.00063 2.03682 R3 2.62181 0.00017 -0.00150 -0.00053 -0.00193 2.61988 R4 2.03745 0.00006 -0.00051 -0.00010 -0.00061 2.03684 R5 2.62180 0.00017 -0.00158 -0.00057 -0.00206 2.61974 R6 2.07133 0.00083 -0.01111 -0.00380 -0.01492 2.05641 R7 2.07763 0.00079 -0.00607 -0.00048 -0.00655 2.07108 R8 2.70288 0.00036 -0.00329 -0.00094 -0.00445 2.69843 R9 2.70287 0.00036 -0.00340 -0.00101 -0.00463 2.69824 A1 2.31386 -0.00003 -0.00024 -0.00017 -0.00019 2.31367 A2 1.93274 0.00010 -0.00172 -0.00071 -0.00305 1.92969 A3 2.03649 -0.00007 0.00185 0.00078 0.00285 2.03934 A4 2.31385 -0.00003 -0.00032 -0.00022 -0.00032 2.31353 A5 1.93274 0.00010 -0.00168 -0.00068 -0.00298 1.92976 A6 2.03650 -0.00007 0.00190 0.00080 0.00292 2.03942 A7 1.92774 -0.00010 0.00601 0.00248 0.00847 1.93620 A8 1.91377 -0.00002 -0.00037 -0.00028 -0.00027 1.91350 A9 1.91377 -0.00002 -0.00035 -0.00025 -0.00022 1.91356 A10 1.91337 0.00001 -0.00152 -0.00051 -0.00172 1.91165 A11 1.91337 0.00001 -0.00146 -0.00048 -0.00162 1.91175 A12 1.88123 0.00013 -0.00252 -0.00105 -0.00504 1.87619 A13 1.83651 -0.00018 0.00075 -0.00126 -0.00202 1.83449 A14 1.83651 -0.00017 0.00077 -0.00125 -0.00198 1.83453 D1 0.00003 0.00000 0.00023 0.00018 0.00041 0.00044 D2 -3.12573 0.00001 0.01112 0.00850 0.01957 -3.10615 D3 3.12577 -0.00001 -0.01074 -0.00837 -0.01907 3.10670 D4 0.00002 0.00000 0.00014 -0.00005 0.00010 0.00011 D5 0.05737 0.00008 0.02890 0.02809 0.05694 0.11431 D6 -3.09728 0.00008 0.01985 0.02104 0.04084 -3.05644 D7 -0.05740 -0.00008 -0.02912 -0.02802 -0.05708 -0.11448 D8 3.09725 -0.00008 -0.02014 -0.02115 -0.04123 3.05601 D9 2.17355 0.00017 0.04397 0.04350 0.08724 2.26079 D10 -1.99052 0.00003 0.05020 0.04607 0.09646 -1.89406 D11 0.09115 0.00013 0.04609 0.04458 0.09061 0.18176 D12 -2.17354 -0.00017 -0.04388 -0.04351 -0.08715 -2.26069 D13 1.99053 -0.00003 -0.05017 -0.04611 -0.09647 1.89406 D14 -0.09114 -0.00013 -0.04601 -0.04461 -0.09055 -0.18170 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.101322 0.001800 NO RMS Displacement 0.034109 0.001200 NO Predicted change in Energy=-2.883968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982421 -0.664462 0.019509 2 6 0 -0.982320 0.664574 0.019455 3 6 0 1.150954 -0.000084 0.005598 4 1 0 -1.775529 -1.393462 0.055209 5 1 0 -1.775417 1.393590 0.055450 6 1 0 1.861594 -0.000166 -0.818530 7 1 0 1.670418 0.000047 0.970642 8 8 0 0.311468 1.151491 -0.084794 9 8 0 0.311411 -1.151513 -0.084562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329036 0.000000 3 C 2.234476 2.234463 0.000000 4 H 1.077838 2.205894 3.241646 0.000000 5 H 2.205836 1.077850 3.241676 2.787052 0.000000 6 H 3.038424 3.038412 1.088207 3.991661 3.991772 7 H 2.895476 2.895406 1.095971 3.828111 3.827965 8 O 2.232200 1.386306 1.427947 3.294229 2.105557 9 O 1.386381 2.232204 1.427848 2.105563 3.294238 6 7 8 9 6 H 0.000000 7 H 1.799356 0.000000 8 O 2.065810 2.070389 0.000000 9 O 2.065763 2.070373 2.303004 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 -0.985108 -0.664653 0.019275 2 6 0 -0.985261 0.664384 0.019308 3 6 0 1.147922 0.000133 0.052829 4 1 0 -1.778673 -1.393806 0.037291 5 1 0 -1.779102 1.393245 0.037711 6 1 0 1.876705 0.000243 -0.755299 7 1 0 1.645807 0.000298 1.029181 8 8 0 0.310431 1.151554 -0.056127 9 8 0 0.310812 -1.151450 -0.056042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9229820 8.6072256 4.5211532 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7027517088 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000002 0.003015 -0.000066 Ang= 0.35 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=7023057. 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) = -267.110277855 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0086 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 -0.000596963 0.000783928 0.000110943 2 6 -0.000647448 -0.000795723 0.000112542 3 6 -0.005220799 0.000030266 0.000873986 4 1 -0.000130591 -0.000318617 0.000173931 5 1 -0.000121555 0.000319794 0.000157158 6 1 0.003705775 0.000000592 -0.003307003 7 1 0.002258198 -0.000002833 0.003240123 8 8 0.000401249 0.002940747 -0.000672455 9 8 0.000352134 -0.002958154 -0.000689226 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220799 RMS 0.001817998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924644 RMS 0.001205765 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-05 DEPred=-2.88D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4280D-01 Trust test= 7.33D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.02278 0.02593 0.02826 0.07583 Eigenvalues --- 0.10403 0.11711 0.12049 0.15991 0.16022 Eigenvalues --- 0.22445 0.24117 0.33456 0.36182 0.36198 Eigenvalues --- 0.37552 0.39478 0.45130 0.46321 0.56983 Eigenvalues --- 1.50276 RFO step: Lambda=-3.53671116D-05 EMin= 8.53391398D-04 Quartic linear search produced a step of -0.20876. Iteration 1 RMS(Cart)= 0.00797630 RMS(Int)= 0.00008171 Iteration 2 RMS(Cart)= 0.00005824 RMS(Int)= 0.00006672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51151 0.00061 -0.00017 0.00038 0.00017 2.51168 R2 2.03682 0.00032 0.00013 -0.00004 0.00009 2.03691 R3 2.61988 0.00108 0.00040 -0.00007 0.00032 2.62020 R4 2.03684 0.00031 0.00013 -0.00004 0.00009 2.03693 R5 2.61974 0.00111 0.00043 -0.00010 0.00031 2.62005 R6 2.05641 0.00492 0.00311 -0.00254 0.00057 2.05698 R7 2.07108 0.00392 0.00137 0.00002 0.00138 2.07247 R8 2.69843 0.00173 0.00093 -0.00105 -0.00009 2.69834 R9 2.69824 0.00177 0.00097 -0.00110 -0.00010 2.69814 A1 2.31367 -0.00015 0.00004 -0.00012 -0.00011 2.31357 A2 1.92969 0.00057 0.00064 -0.00094 -0.00022 1.92947 A3 2.03934 -0.00043 -0.00059 0.00088 0.00025 2.03959 A4 2.31353 -0.00013 0.00007 -0.00015 -0.00011 2.31341 A5 1.92976 0.00057 0.00062 -0.00093 -0.00022 1.92954 A6 2.03942 -0.00043 -0.00061 0.00090 0.00026 2.03968 A7 1.93620 -0.00053 -0.00177 0.00259 0.00083 1.93703 A8 1.91350 -0.00013 0.00006 0.00018 0.00018 1.91369 A9 1.91356 -0.00012 0.00004 0.00018 0.00017 1.91373 A10 1.91165 -0.00001 0.00036 -0.00077 -0.00045 1.91120 A11 1.91175 -0.00002 0.00034 -0.00073 -0.00043 1.91131 A12 1.87619 0.00085 0.00105 -0.00159 -0.00034 1.87585 A13 1.83449 -0.00102 0.00042 -0.00263 -0.00200 1.83249 A14 1.83453 -0.00102 0.00041 -0.00262 -0.00200 1.83253 D1 0.00044 0.00000 -0.00009 0.00011 0.00002 0.00046 D2 -3.10615 -0.00010 -0.00409 0.00682 0.00274 -3.10341 D3 3.10670 0.00009 0.00398 -0.00667 -0.00269 3.10401 D4 0.00011 -0.00001 -0.00002 0.00005 0.00003 0.00014 D5 0.11431 0.00011 -0.01189 0.02459 0.01271 0.12702 D6 -3.05644 0.00019 -0.00853 0.01899 0.01047 -3.04597 D7 -0.11448 -0.00010 0.01192 -0.02467 -0.01276 -0.12724 D8 3.05601 -0.00018 0.00861 -0.01911 -0.01050 3.04551 D9 2.26079 0.00051 -0.01821 0.03866 0.02048 2.28127 D10 -1.89406 -0.00023 -0.02014 0.04150 0.02134 -1.87272 D11 0.18176 0.00023 -0.01892 0.03927 0.02037 0.20213 D12 -2.26069 -0.00051 0.01819 -0.03863 -0.02047 -2.28116 D13 1.89406 0.00023 0.02014 -0.04150 -0.02133 1.87273 D14 -0.18170 -0.00023 0.01890 -0.03924 -0.02035 -0.20205 Item Value Threshold Converged? Maximum Force 0.004925 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.023132 0.001800 NO RMS Displacement 0.007988 0.001200 NO Predicted change in Energy=-1.854492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981479 -0.664507 0.020619 2 6 0 -0.981375 0.664619 0.020574 3 6 0 1.150164 -0.000086 0.003203 4 1 0 -1.774424 -1.393451 0.062052 5 1 0 -1.774306 1.393578 0.062327 6 1 0 1.870310 -0.000180 -0.813033 7 1 0 1.658177 0.000067 0.975150 8 8 0 0.311572 1.151306 -0.096585 9 8 0 0.311518 -1.151332 -0.096331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329126 0.000000 3 C 2.232858 2.232843 0.000000 4 H 1.077886 2.205969 3.240083 0.000000 5 H 2.205907 1.077898 3.240111 2.787028 0.000000 6 H 3.044503 3.044497 1.088509 3.998882 3.999005 7 H 2.884540 2.884455 1.096704 3.815546 3.815372 8 O 2.232239 1.386471 1.427899 3.294287 2.105905 9 O 1.386549 2.232245 1.427796 2.105911 3.294298 6 7 8 9 6 H 0.000000 7 H 1.800722 0.000000 8 O 2.066126 2.070582 0.000000 9 O 2.066070 2.070575 2.302638 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 -0.984548 -0.664704 0.021214 2 6 0 -0.984709 0.664422 0.021260 3 6 0 1.146700 0.000140 0.058905 4 1 0 -1.778154 -1.393807 0.042105 5 1 0 -1.778599 1.393221 0.042567 6 1 0 1.887687 0.000247 -0.738459 7 1 0 1.629440 0.000324 1.043649 8 8 0 0.310736 1.151373 -0.062433 9 8 0 0.311135 -1.151265 -0.062333 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9278026 8.6032785 4.5244638 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7134113510 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000727 -0.000004 Ang= 0.08 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=7023057. 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) = -267.110315235 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000624128 0.000690059 0.000133710 2 6 -0.000676903 -0.000702905 0.000132460 3 6 -0.004858212 0.000032120 0.000774422 4 1 -0.000119349 -0.000296276 0.000164661 5 1 -0.000110485 0.000297722 0.000146347 6 1 0.003440615 0.000001375 -0.002932295 7 1 0.002106722 -0.000004034 0.002997428 8 8 0.000447044 0.002727018 -0.000698955 9 8 0.000394697 -0.002745080 -0.000717778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858212 RMS 0.001683232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004475255 RMS 0.001112552 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.74D-05 DEPred=-1.85D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 8.4853D-01 1.6834D-01 Trust test= 2.02D+00 RLast= 5.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.02281 0.02545 0.02826 0.07706 Eigenvalues --- 0.09696 0.11707 0.12043 0.15989 0.16008 Eigenvalues --- 0.22425 0.23528 0.32495 0.34391 0.36186 Eigenvalues --- 0.36198 0.38598 0.39465 0.45105 0.48183 Eigenvalues --- 0.58070 RFO step: Lambda=-2.10847776D-04 EMin= 9.86107761D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06327793 RMS(Int)= 0.00328924 Iteration 2 RMS(Cart)= 0.00355349 RMS(Int)= 0.00141518 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00141518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51168 0.00061 0.00034 -0.00137 -0.00025 2.51143 R2 2.03691 0.00029 0.00018 0.00061 0.00079 2.03770 R3 2.62020 0.00108 0.00063 0.00259 0.00351 2.62370 R4 2.03693 0.00029 0.00018 0.00057 0.00075 2.03769 R5 2.62005 0.00111 0.00062 0.00286 0.00375 2.62380 R6 2.05698 0.00448 0.00114 0.01771 0.01886 2.07584 R7 2.07247 0.00363 0.00277 0.00475 0.00752 2.07999 R8 2.69834 0.00160 -0.00018 0.00717 0.00635 2.70469 R9 2.69814 0.00164 -0.00020 0.00751 0.00668 2.70483 A1 2.31357 -0.00012 -0.00022 0.00038 0.00087 2.31443 A2 1.92947 0.00051 -0.00044 0.00612 0.00387 1.93334 A3 2.03959 -0.00039 0.00051 -0.00541 -0.00420 2.03540 A4 2.31341 -0.00011 -0.00023 0.00063 0.00111 2.31452 A5 1.92954 0.00051 -0.00044 0.00602 0.00376 1.93330 A6 2.03968 -0.00039 0.00051 -0.00556 -0.00434 2.03534 A7 1.93703 -0.00054 0.00166 -0.01946 -0.01787 1.91916 A8 1.91369 -0.00012 0.00036 -0.00181 -0.00041 1.91327 A9 1.91373 -0.00012 0.00035 -0.00175 -0.00038 1.91336 A10 1.91120 0.00002 -0.00090 0.00642 0.00653 1.91773 A11 1.91131 0.00001 -0.00087 0.00606 0.00621 1.91752 A12 1.87585 0.00079 -0.00068 0.01158 0.00660 1.88244 A13 1.83249 -0.00093 -0.00400 0.01335 0.00490 1.83739 A14 1.83253 -0.00094 -0.00399 0.01326 0.00483 1.83737 D1 0.00046 0.00000 0.00004 -0.00070 -0.00065 -0.00020 D2 -3.10341 -0.00009 0.00548 -0.03770 -0.03231 -3.13572 D3 3.10401 0.00008 -0.00538 0.03621 0.03093 3.13494 D4 0.00014 -0.00001 0.00006 -0.00079 -0.00073 -0.00058 D5 0.12702 0.00011 0.02542 -0.12714 -0.10184 0.02518 D6 -3.04597 0.00018 0.02094 -0.09658 -0.07575 -3.12172 D7 -0.12724 -0.00010 -0.02551 0.12833 0.10296 -0.02428 D8 3.04551 -0.00018 -0.02101 0.09768 0.07680 3.12231 D9 2.28127 0.00049 0.04096 -0.20017 -0.15983 2.12144 D10 -1.87272 -0.00024 0.04267 -0.22134 -0.17807 -2.05079 D11 0.20213 0.00024 0.04074 -0.20382 -0.16302 0.03911 D12 -2.28116 -0.00050 -0.04094 0.19977 0.15945 -2.12171 D13 1.87273 0.00024 -0.04266 0.22113 0.17787 2.05060 D14 -0.20205 -0.00025 -0.04070 0.20338 0.16261 -0.03944 Item Value Threshold Converged? Maximum Force 0.004475 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.188730 0.001800 NO RMS Displacement 0.062955 0.001200 NO Predicted change in Energy=-1.250234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989103 -0.664467 0.008448 2 6 0 -0.989074 0.664526 0.008227 3 6 0 1.151375 -0.000017 0.023475 4 1 0 -1.782759 -1.394429 0.010728 5 1 0 -1.782628 1.394590 0.010107 6 1 0 1.806201 0.000154 -0.858498 7 1 0 1.758049 -0.000315 0.941869 8 8 0 0.309110 1.156871 -0.003004 9 8 0 0.308987 -1.156898 -0.003374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328993 0.000000 3 C 2.241287 2.241288 0.000000 4 H 1.078303 2.206634 3.248644 0.000000 5 H 2.206672 1.078297 3.248612 2.789019 0.000000 6 H 3.001174 3.001028 1.098487 3.947284 3.946976 7 H 2.976444 2.976640 1.100683 3.917639 3.917950 8 O 2.236686 1.388457 1.431258 3.299278 2.105244 9 O 1.388405 2.236668 1.431332 2.105237 3.299262 6 7 8 9 6 H 0.000000 7 H 1.801012 0.000000 8 O 2.076329 2.081175 0.000000 9 O 2.076453 2.081093 2.313769 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 -0.988713 -0.664364 0.004278 2 6 0 -0.988544 0.664629 0.003999 3 6 0 1.151876 -0.000138 0.011612 4 1 0 -1.782432 -1.394242 0.009431 5 1 0 -1.782010 1.394777 0.008689 6 1 0 1.803540 -0.000074 -0.872700 7 1 0 1.761834 -0.000461 0.927829 8 8 0 0.309643 1.156837 -0.011901 9 8 0 0.309276 -1.156932 -0.012171 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8829085 8.5695821 4.4889386 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.2675317981 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000014 -0.005636 0.000149 Ang= -0.65 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=7023057. 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) = -267.110217428 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000607257 0.000396941 0.000022070 2 6 0.000634953 -0.000384080 0.000089181 3 6 0.000533387 -0.000023497 -0.000481593 4 1 0.000026534 0.000053009 -0.000001922 5 1 0.000021389 -0.000054386 0.000020122 6 1 -0.000213469 -0.000012393 -0.000212592 7 1 -0.001058352 0.000014938 0.000082143 8 8 -0.000294085 -0.000515951 0.000219211 9 8 -0.000257614 0.000525418 0.000263381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058352 RMS 0.000367187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669167 RMS 0.000303019 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 Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 9.78D-05 DEPred=-1.25D-04 R=-7.82D-01 Trust test=-7.82D-01 RLast= 4.51D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02994151 RMS(Int)= 0.00040771 Iteration 2 RMS(Cart)= 0.00032790 RMS(Int)= 0.00009270 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51143 -0.00060 0.00000 -0.04486 -0.04485 2.46658 R2 2.03770 -0.00006 0.00000 -0.00414 -0.00414 2.03356 R3 2.62370 -0.00065 0.00000 -0.04832 -0.04832 2.57538 R4 2.03769 -0.00005 0.00000 -0.00392 -0.00392 2.03376 R5 2.62380 -0.00067 0.00000 -0.05000 -0.05000 2.57381 R6 2.07584 0.00004 0.00000 0.00325 0.00325 2.07909 R7 2.07999 -0.00051 0.00000 -0.03847 -0.03847 2.04152 R8 2.70469 -0.00050 0.00000 -0.03768 -0.03768 2.66700 R9 2.70483 -0.00053 0.00000 -0.03968 -0.03968 2.66514 A1 2.31443 -0.00006 0.00000 -0.00459 -0.00460 2.30983 A2 1.93334 0.00008 0.00000 0.00603 0.00605 1.93939 A3 2.03540 -0.00002 0.00000 -0.00142 -0.00143 2.03396 A4 2.31452 -0.00007 0.00000 -0.00489 -0.00490 2.30962 A5 1.93330 0.00008 0.00000 0.00592 0.00594 1.93925 A6 2.03534 -0.00001 0.00000 -0.00102 -0.00103 2.03431 A7 1.91916 0.00061 0.00000 0.04556 0.04569 1.96485 A8 1.91327 0.00006 0.00000 0.00442 0.00442 1.91769 A9 1.91336 0.00003 0.00000 0.00230 0.00229 1.91565 A10 1.91773 -0.00042 0.00000 -0.03160 -0.03185 1.88588 A11 1.91752 -0.00039 0.00000 -0.02916 -0.02943 1.88809 A12 1.88244 0.00010 0.00000 0.00762 0.00744 1.88988 A13 1.83739 -0.00013 0.00000 -0.00938 -0.00935 1.82803 A14 1.83737 -0.00013 0.00000 -0.00959 -0.00957 1.82779 D1 -0.00020 0.00000 0.00000 -0.00020 -0.00020 -0.00040 D2 -3.13572 -0.00005 0.00000 -0.00369 -0.00365 -3.13937 D3 3.13494 0.00007 0.00000 0.00550 0.00547 3.14041 D4 -0.00058 0.00003 0.00000 0.00201 0.00203 0.00144 D5 0.02518 -0.00013 0.00000 -0.00964 -0.00957 0.01561 D6 -3.12172 -0.00007 0.00000 -0.00496 -0.00490 -3.12662 D7 -0.02428 0.00009 0.00000 0.00653 0.00646 -0.01782 D8 3.12231 0.00005 0.00000 0.00367 0.00363 3.12594 D9 2.12144 -0.00003 0.00000 -0.00238 -0.00231 2.11913 D10 -2.05079 0.00049 0.00000 0.03681 0.03658 -2.01422 D11 0.03911 -0.00016 0.00000 -0.01216 -0.01209 0.02703 D12 -2.12171 0.00003 0.00000 0.00217 0.00210 -2.11961 D13 2.05060 -0.00050 0.00000 -0.03721 -0.03700 2.01359 D14 -0.03944 0.00018 0.00000 0.01330 0.01322 -0.02622 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.127734 0.001800 NO RMS Displacement 0.029946 0.001200 NO Predicted change in Energy=-5.498593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962423 -0.652407 0.009646 2 6 0 -0.962442 0.652851 0.010535 3 6 0 1.134762 -0.000322 0.015462 4 1 0 -1.757767 -1.377266 0.014572 5 1 0 -1.758041 1.377586 0.016131 6 1 0 1.788678 -0.001675 -0.869324 7 1 0 1.690455 0.001230 0.941909 8 8 0 0.308089 1.143430 -0.000613 9 8 0 0.308847 -1.143413 -0.000341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305258 0.000000 3 C 2.196231 2.196571 0.000000 4 H 1.076112 2.180352 3.203545 0.000000 5 H 2.180349 1.076220 3.204206 2.754853 0.000000 6 H 2.960507 2.961625 1.100207 3.905227 3.907123 7 H 2.886887 2.886162 1.080325 3.827590 3.826689 8 O 2.199850 1.362000 1.411317 3.259127 2.079424 9 O 1.362833 2.200649 1.410333 2.079857 3.260020 6 7 8 9 6 H 0.000000 7 H 1.813896 0.000000 8 O 2.063509 2.025809 0.000000 9 O 2.061212 2.026545 2.286843 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 -0.963384 -0.657147 0.000649 2 6 0 -0.969789 0.648095 0.001271 3 6 0 1.130579 0.005191 0.008469 4 1 0 -1.755177 -1.385888 0.004911 5 1 0 -1.768929 1.368930 0.005909 6 1 0 1.785397 0.006861 -0.875649 7 1 0 1.685312 0.009646 0.935482 8 8 0 0.298338 1.144882 -0.008681 9 8 0 0.310283 -1.141930 -0.007943 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2364135 8.7848517 4.6395376 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 180.0846001374 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.99D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000099 0.001573 -0.002528 Ang= 0.34 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=7023057. 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) = -267.107206798 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0076 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 -0.020280734 -0.026157608 0.000458409 2 6 -0.020509895 0.025816807 0.000267259 3 6 0.012053214 0.000258775 -0.004321762 4 1 -0.001994064 -0.000795258 -0.000094556 5 1 -0.001948749 0.000743855 -0.000126178 6 1 0.002044338 0.000201749 0.002146884 7 1 0.012980610 -0.000091522 0.007971336 8 8 0.009265873 0.016065928 -0.003186090 9 8 0.008389407 -0.016042728 -0.003115302 ------------------------------------------------------------------- Cartesian Forces: Max 0.026157608 RMS 0.011036030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030013024 RMS 0.008926027 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01918970 RMS(Int)= 0.00005545 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46658 0.03001 0.00000 0.05000 0.05004 2.51662 R2 2.03356 0.00201 0.00000 0.00335 0.00335 2.03690 R3 2.57538 0.02176 0.00000 0.03625 0.03626 2.61164 R4 2.03376 0.00194 0.00000 0.00323 0.00323 2.03699 R5 2.57381 0.02232 0.00000 0.03719 0.03720 2.61101 R6 2.07909 -0.00051 0.00000 -0.00085 -0.00085 2.07824 R7 2.04152 0.01351 0.00000 0.02251 0.02251 2.06403 R8 2.66700 0.01806 0.00000 0.03009 0.03006 2.69706 R9 2.66514 0.01861 0.00000 0.03100 0.03097 2.69611 A1 2.30983 0.00144 0.00000 0.00239 0.00237 2.31220 A2 1.93939 -0.00441 0.00000 -0.00735 -0.00730 1.93209 A3 2.03396 0.00297 0.00000 0.00495 0.00493 2.03889 A4 2.30962 0.00132 0.00000 0.00220 0.00217 2.31180 A5 1.93925 -0.00419 0.00000 -0.00699 -0.00694 1.93231 A6 2.03431 0.00287 0.00000 0.00478 0.00476 2.03907 A7 1.96485 -0.00495 0.00000 -0.00824 -0.00824 1.95660 A8 1.91769 0.00009 0.00000 0.00016 0.00017 1.91786 A9 1.91565 0.00047 0.00000 0.00078 0.00079 1.91644 A10 1.88588 0.00379 0.00000 0.00631 0.00633 1.89221 A11 1.88809 0.00358 0.00000 0.00596 0.00598 1.89408 A12 1.88988 -0.00287 0.00000 -0.00479 -0.00485 1.88503 A13 1.82803 0.00560 0.00000 0.00933 0.00931 1.83735 A14 1.82779 0.00582 0.00000 0.00970 0.00968 1.83747 D1 -0.00040 0.00003 0.00000 0.00005 0.00005 -0.00035 D2 -3.13937 0.00060 0.00000 0.00100 0.00100 -3.13837 D3 3.14041 -0.00068 0.00000 -0.00113 -0.00113 3.13929 D4 0.00144 -0.00011 0.00000 -0.00018 -0.00018 0.00126 D5 0.01561 0.00115 0.00000 0.00191 0.00191 0.01752 D6 -3.12662 0.00056 0.00000 0.00094 0.00094 -3.12569 D7 -0.01782 -0.00099 0.00000 -0.00165 -0.00165 -0.01947 D8 3.12594 -0.00052 0.00000 -0.00087 -0.00087 3.12507 D9 2.11913 0.00054 0.00000 0.00091 0.00090 2.12003 D10 -2.01422 -0.00306 0.00000 -0.00510 -0.00509 -2.01931 D11 0.02703 0.00167 0.00000 0.00278 0.00277 0.02980 D12 -2.11961 -0.00037 0.00000 -0.00062 -0.00061 -2.12022 D13 2.01359 0.00314 0.00000 0.00522 0.00521 2.01881 D14 -0.02622 -0.00172 0.00000 -0.00287 -0.00287 -0.02909 Item Value Threshold Converged? Maximum Force 0.030013 0.000450 NO RMS Force 0.008926 0.000300 NO Maximum Displacement 0.055913 0.001800 NO RMS Displacement 0.019208 0.001200 NO Predicted change in Energy=-4.437939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980191 -0.665760 0.009155 2 6 0 -0.980030 0.665977 0.009915 3 6 0 1.150942 -0.000208 0.015394 4 1 0 -1.775221 -1.393589 0.013996 5 1 0 -1.775216 1.393704 0.015311 6 1 0 1.804990 -0.001274 -0.868734 7 1 0 1.720043 0.001078 0.947652 8 8 0 0.312342 1.154520 -0.002513 9 8 0 0.312501 -1.154434 -0.002199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331737 0.000000 3 C 2.232650 2.232683 0.000000 4 H 1.077883 2.207750 3.240979 0.000000 5 H 2.207599 1.077931 3.241202 2.787294 0.000000 6 H 2.994906 2.995594 1.099756 3.941531 3.942762 7 H 2.935423 2.934593 1.092237 3.877329 3.876274 8 O 2.232531 1.381685 1.427224 3.294094 2.101291 9 O 1.382021 2.232640 1.426720 2.101438 3.294218 6 7 8 9 6 H 0.000000 7 H 1.818373 0.000000 8 O 2.077065 2.053013 0.000000 9 O 2.075616 2.053923 2.308954 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 -0.982413 -0.667067 0.001688 2 6 0 -0.984000 0.664670 0.002260 3 6 0 1.147843 0.001282 0.008404 4 1 0 -1.776490 -1.395938 0.006419 5 1 0 -1.780141 1.391353 0.007338 6 1 0 1.802129 0.000949 -0.875548 7 1 0 1.716691 0.003446 0.940815 8 8 0 0.307733 1.154906 -0.009891 9 8 0 0.310921 -1.154046 -0.009251 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9672762 8.5859468 4.5170606 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7829526828 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000017 -0.000416 0.001818 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.109931227 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0086 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 -0.003803544 0.004437249 0.000322296 2 6 -0.003964868 -0.004505851 0.000124362 3 6 -0.000527196 0.000131593 0.000846381 4 1 -0.000227815 -0.000199126 -0.000071508 5 1 -0.000200643 0.000192080 -0.000100316 6 1 0.000559381 0.000124134 0.001857095 7 1 0.006386599 -0.000107793 0.001571883 8 8 0.001023487 0.003669341 -0.002292357 9 8 0.000754599 -0.003741626 -0.002257835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386599 RMS 0.002418873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004669094 RMS 0.001952173 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02896941 RMS(Int)= 0.00030372 Iteration 2 RMS(Cart)= 0.00025623 RMS(Int)= 0.00007288 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51662 -0.00276 0.00000 -0.02951 -0.02961 2.48701 R2 2.03690 0.00030 0.00000 0.00324 0.00324 2.04014 R3 2.61164 0.00429 0.00000 0.04598 0.04594 2.65758 R4 2.03699 0.00028 0.00000 0.00297 0.00297 2.03996 R5 2.61101 0.00445 0.00000 0.04766 0.04763 2.65863 R6 2.07824 -0.00116 0.00000 -0.01243 -0.01243 2.06581 R7 2.06403 0.00467 0.00000 0.05000 0.05000 2.11403 R8 2.69706 0.00358 0.00000 0.03837 0.03845 2.73552 R9 2.69611 0.00378 0.00000 0.04045 0.04053 2.73664 A1 2.31220 -0.00021 0.00000 -0.00226 -0.00218 2.31002 A2 1.93209 0.00041 0.00000 0.00435 0.00419 1.93628 A3 2.03889 -0.00020 0.00000 -0.00210 -0.00203 2.03686 A4 2.31180 -0.00020 0.00000 -0.00220 -0.00212 2.30968 A5 1.93231 0.00042 0.00000 0.00450 0.00435 1.93666 A6 2.03907 -0.00022 0.00000 -0.00232 -0.00225 2.03682 A7 1.95660 -0.00310 0.00000 -0.03323 -0.03318 1.92342 A8 1.91786 -0.00006 0.00000 -0.00070 -0.00076 1.91710 A9 1.91644 0.00017 0.00000 0.00180 0.00171 1.91815 A10 1.89221 0.00277 0.00000 0.02969 0.02969 1.92190 A11 1.89408 0.00256 0.00000 0.02742 0.02743 1.92151 A12 1.88503 -0.00227 0.00000 -0.02432 -0.02418 1.86085 A13 1.83735 0.00069 0.00000 0.00735 0.00739 1.84473 A14 1.83747 0.00071 0.00000 0.00760 0.00762 1.84509 D1 -0.00035 0.00002 0.00000 0.00025 0.00025 -0.00010 D2 -3.13837 0.00047 0.00000 0.00502 0.00506 -3.13331 D3 3.13929 -0.00053 0.00000 -0.00565 -0.00569 3.13360 D4 0.00126 -0.00008 0.00000 -0.00088 -0.00088 0.00039 D5 0.01752 0.00092 0.00000 0.00985 0.00993 0.02745 D6 -3.12569 0.00046 0.00000 0.00497 0.00501 -3.12067 D7 -0.01947 -0.00080 0.00000 -0.00852 -0.00859 -0.02806 D8 3.12507 -0.00043 0.00000 -0.00457 -0.00461 3.12046 D9 2.12003 0.00009 0.00000 0.00095 0.00104 2.12107 D10 -2.01931 -0.00200 0.00000 -0.02141 -0.02143 -2.04073 D11 0.02980 0.00129 0.00000 0.01382 0.01369 0.04349 D12 -2.12022 0.00001 0.00000 0.00009 0.00003 -2.12019 D13 2.01881 0.00209 0.00000 0.02235 0.02238 2.04119 D14 -0.02909 -0.00134 0.00000 -0.01433 -0.01420 -0.04329 Item Value Threshold Converged? Maximum Force 0.004669 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.127347 0.001800 NO RMS Displacement 0.029033 0.001200 NO Predicted change in Energy=-2.420863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004578 -0.658102 0.007991 2 6 0 -1.004280 0.657966 0.008002 3 6 0 1.173720 0.000045 0.019642 4 1 0 -1.802548 -1.385259 0.011437 5 1 0 -1.802103 1.385148 0.011381 6 1 0 1.824357 0.000390 -0.858831 7 1 0 1.787432 -0.000141 0.954971 8 8 0 0.309502 1.160993 -0.008555 9 8 0 0.308656 -1.161027 -0.008062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 C 2.275582 2.275232 0.000000 4 H 1.079596 2.193630 3.282881 0.000000 5 H 2.193383 1.079502 3.282392 2.770407 0.000000 6 H 3.031149 3.030675 1.093180 3.978923 3.978194 7 H 3.020761 3.020516 1.118696 3.961914 3.961584 8 O 2.244145 1.406888 1.447573 3.308256 2.123563 9 O 1.406333 2.243389 1.448169 2.123168 3.307368 6 7 8 9 6 H 0.000000 7 H 1.814178 0.000000 8 O 2.089199 2.112082 0.000000 9 O 2.090466 2.112313 2.322020 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 -1.004753 -0.655448 0.005636 2 6 0 -1.000998 0.660615 0.005878 3 6 0 1.175292 -0.003026 0.010845 4 1 0 -1.804617 -1.380507 0.011357 5 1 0 -1.796893 1.389889 0.011788 6 1 0 1.823279 -0.004228 -0.869584 7 1 0 1.791814 -0.004998 0.944321 8 8 0 0.314046 1.160192 -0.014545 9 8 0 0.307101 -1.161817 -0.014460 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6255272 8.5583280 4.4214131 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.9232097619 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000099 -0.001459 0.002013 Ang= -0.29 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=7023057. 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) = -267.108793647 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 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 0.012700261 -0.015895381 -0.000048310 2 6 0.012692309 0.016101228 -0.000086388 3 6 -0.015044803 -0.000072833 0.010258717 4 1 0.001621844 -0.000217069 0.000053520 5 1 0.001595837 0.000290018 0.000048580 6 1 0.000515023 -0.000099385 -0.002371288 7 1 -0.007860302 -0.000013450 -0.008922265 8 8 -0.003376029 -0.007988640 0.000580844 9 8 -0.002844140 0.007895512 0.000486590 ------------------------------------------------------------------- Cartesian Forces: Max 0.016101228 RMS 0.007365404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014789874 RMS 0.005506537 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 5 ITU= 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95201. Iteration 1 RMS(Cart)= 0.06283744 RMS(Int)= 0.00269020 Iteration 2 RMS(Cart)= 0.00310457 RMS(Int)= 0.00006184 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00006181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48701 0.01271 0.02349 0.00000 0.02346 2.51047 R2 2.04014 -0.00105 -0.00308 0.00000 -0.00308 2.03706 R3 2.65758 -0.01446 -0.03559 0.00000 -0.03560 2.62198 R4 2.03996 -0.00098 -0.00289 0.00000 -0.00289 2.03708 R5 2.65863 -0.01479 -0.03673 0.00000 -0.03674 2.62189 R6 2.06581 0.00221 -0.00840 0.00000 -0.00840 2.05741 R7 2.11403 -0.01177 -0.03957 0.00000 -0.03957 2.07446 R8 2.73552 -0.01007 -0.03539 0.00000 -0.03537 2.70014 R9 2.73664 -0.01039 -0.03665 0.00000 -0.03663 2.70001 A1 2.31002 0.00149 0.00338 0.00000 0.00334 2.31336 A2 1.93628 -0.00043 -0.00649 0.00000 -0.00641 1.92987 A3 2.03686 -0.00106 0.00260 0.00000 0.00257 2.03943 A4 2.30968 0.00164 0.00356 0.00000 0.00353 2.31320 A5 1.93666 -0.00065 -0.00678 0.00000 -0.00670 1.92996 A6 2.03682 -0.00099 0.00272 0.00000 0.00269 2.03951 A7 1.92342 0.00149 0.01296 0.00000 0.01296 1.93638 A8 1.91710 -0.00249 -0.00325 0.00000 -0.00328 1.91382 A9 1.91815 -0.00266 -0.00420 0.00000 -0.00424 1.91391 A10 1.92190 -0.00297 -0.01019 0.00000 -0.01025 1.91166 A11 1.92151 -0.00299 -0.00970 0.00000 -0.00976 1.91175 A12 1.86085 0.00978 0.01428 0.00000 0.01446 1.87531 A13 1.84473 -0.00426 -0.01165 0.00000 -0.01147 1.83326 A14 1.84509 -0.00443 -0.01195 0.00000 -0.01177 1.83332 D1 -0.00010 0.00000 0.00053 0.00000 0.00053 0.00043 D2 -3.13331 -0.00015 0.02847 0.00000 0.02849 -3.10482 D3 3.13360 0.00015 -0.02817 0.00000 -0.02820 3.10541 D4 0.00039 0.00000 -0.00023 0.00000 -0.00023 0.00016 D5 0.02745 -0.00020 0.09479 0.00000 0.09486 0.12231 D6 -3.12067 -0.00007 0.07111 0.00000 0.07115 -3.04952 D7 -0.02806 0.00021 -0.09441 0.00000 -0.09448 -0.12254 D8 3.12046 0.00007 -0.07136 0.00000 -0.07140 3.04907 D9 2.12107 0.00111 0.15251 0.00000 0.15253 2.27360 D10 -2.04073 -0.00057 0.15995 0.00000 0.15991 -1.88082 D11 0.04349 -0.00003 0.15103 0.00000 0.15100 0.19449 D12 -2.12019 -0.00122 -0.15324 0.00000 -0.15326 -2.27345 D13 2.04119 0.00059 -0.16037 0.00000 -0.16034 1.88085 D14 -0.04329 0.00003 -0.15114 0.00000 -0.15111 -0.19441 Item Value Threshold Converged? Maximum Force 0.014790 0.000450 NO RMS Force 0.005507 0.000300 NO Maximum Displacement 0.232228 0.001800 NO RMS Displacement 0.063551 0.001200 NO Predicted change in Energy=-2.205930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982680 -0.664193 0.020046 2 6 0 -0.982567 0.664292 0.020002 3 6 0 1.151378 -0.000079 0.003958 4 1 0 -1.775932 -1.393026 0.059664 5 1 0 -1.775801 1.393139 0.059920 6 1 0 1.868281 -0.000153 -0.815427 7 1 0 1.664542 0.000062 0.974390 8 8 0 0.311513 1.151860 -0.092423 9 8 0 0.311423 -1.151888 -0.092153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328485 0.000000 3 C 2.235064 2.235033 0.000000 4 H 1.077968 2.205347 3.242306 0.000000 5 H 2.205277 1.077975 3.242309 2.786165 0.000000 6 H 3.044165 3.044136 1.088733 3.998270 3.998353 7 H 2.891330 2.891236 1.097759 3.822862 3.822679 8 O 2.232853 1.387446 1.428854 3.294996 2.106728 9 O 1.387493 2.232823 1.428785 2.106715 3.294964 6 7 8 9 6 H 0.000000 7 H 1.801375 0.000000 8 O 2.067219 2.072538 0.000000 9 O 2.067226 2.072542 2.303747 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 -0.985604 -0.664213 0.020504 2 6 0 -0.985518 0.664272 0.020559 3 6 0 1.148197 -0.000057 0.056607 4 1 0 -1.779572 -1.393063 0.040676 5 1 0 -1.779504 1.393101 0.041138 6 1 0 1.884904 -0.000057 -0.745018 7 1 0 1.637498 0.000022 1.039286 8 8 0 0.310913 1.151873 -0.060181 9 8 0 0.310864 -1.151875 -0.060081 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9126100 8.6009227 4.5189265 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6228473450 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000302 0.000091 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000034 0.005695 -0.001360 Ang= 0.67 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110319190 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000056228 -0.000085637 0.000081352 2 6 0.000006533 0.000084209 0.000078479 3 6 -0.005391849 0.000025922 0.001286039 4 1 -0.000033003 -0.000292379 0.000155625 5 1 -0.000025806 0.000297236 0.000138095 6 1 0.003302507 -0.000003583 -0.002914178 7 1 0.001682915 -0.000004728 0.002339776 8 8 0.000211963 0.002164300 -0.000571353 9 8 0.000190513 -0.002185339 -0.000593836 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391849 RMS 0.001597473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367993 RMS 0.000996765 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 5 10 ITU= 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.02282 0.02572 0.02826 0.08201 Eigenvalues --- 0.09971 0.11705 0.12041 0.15843 0.15990 Eigenvalues --- 0.22431 0.24815 0.33563 0.34137 0.36198 Eigenvalues --- 0.36244 0.39463 0.44459 0.45118 0.61760 Eigenvalues --- 0.70877 RFO step: Lambda=-2.68427757D-04 EMin= 5.65978894D-05 Quartic linear search produced a step of -0.00837. Iteration 1 RMS(Cart)= 0.07975798 RMS(Int)= 0.03765644 Iteration 2 RMS(Cart)= 0.03548452 RMS(Int)= 0.00489475 Iteration 3 RMS(Cart)= 0.00097003 RMS(Int)= 0.00481063 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00481063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51047 0.00115 0.00001 0.00582 0.00845 2.51892 R2 2.03706 0.00023 0.00000 -0.00006 -0.00006 2.03700 R3 2.62198 0.00028 -0.00001 0.00666 0.00753 2.62951 R4 2.03708 0.00023 0.00000 -0.00007 -0.00008 2.03700 R5 2.62189 0.00029 -0.00002 0.00678 0.00765 2.62954 R6 2.05741 0.00437 0.00000 -0.02656 -0.02657 2.03084 R7 2.07446 0.00285 -0.00002 0.00383 0.00381 2.07828 R8 2.70014 0.00103 -0.00002 -0.00411 -0.00621 2.69393 R9 2.70001 0.00105 -0.00002 -0.00394 -0.00604 2.69397 A1 2.31336 -0.00004 0.00000 0.00067 0.00324 2.31660 A2 1.92987 0.00046 0.00000 -0.00893 -0.01502 1.91485 A3 2.03943 -0.00042 0.00000 0.00670 0.00912 2.04855 A4 2.31320 -0.00002 0.00000 0.00059 0.00317 2.31637 A5 1.92996 0.00045 0.00000 -0.00886 -0.01494 1.91502 A6 2.03951 -0.00042 0.00000 0.00675 0.00919 2.04870 A7 1.93638 -0.00046 0.00001 0.00688 0.00665 1.94304 A8 1.91382 -0.00024 0.00000 0.00009 0.00426 1.91808 A9 1.91391 -0.00024 0.00000 0.00079 0.00496 1.91888 A10 1.91166 -0.00010 0.00000 0.00439 0.00724 1.91889 A11 1.91175 -0.00011 0.00000 0.00379 0.00664 1.91839 A12 1.87531 0.00120 0.00000 -0.01667 -0.03123 1.84408 A13 1.83326 -0.00108 -0.00001 -0.01838 -0.03313 1.80013 A14 1.83332 -0.00108 -0.00001 -0.01833 -0.03309 1.80023 D1 0.00043 0.00000 0.00000 0.00086 0.00086 0.00129 D2 -3.10482 -0.00010 0.00001 0.05462 0.05361 -3.05121 D3 3.10541 0.00009 -0.00001 -0.05386 -0.05285 3.05255 D4 0.00016 -0.00001 0.00000 -0.00010 -0.00010 0.00006 D5 0.12231 0.00009 0.00004 0.18796 0.18573 0.30804 D6 -3.04952 0.00017 0.00003 0.14270 0.14128 -2.90824 D7 -0.12254 -0.00007 -0.00004 -0.18780 -0.18558 -0.30812 D8 3.04907 -0.00016 -0.00003 -0.14332 -0.14191 2.90716 D9 2.27360 0.00052 0.00006 0.29036 0.28784 2.56144 D10 -1.88082 -0.00026 0.00007 0.30178 0.30365 -1.57717 D11 0.19449 0.00025 0.00006 0.29910 0.29757 0.49206 D12 -2.27345 -0.00053 -0.00006 -0.28998 -0.28745 -2.56091 D13 1.88085 0.00026 -0.00007 -0.30147 -0.30335 1.57750 D14 -0.19441 -0.00026 -0.00006 -0.29917 -0.29765 -0.49206 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.335874 0.001800 NO RMS Displacement 0.113356 0.001200 NO Predicted change in Energy=-8.775851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963832 -0.666449 0.040038 2 6 0 -0.963682 0.666509 0.039712 3 6 0 1.139102 -0.000065 -0.026235 4 1 0 -1.747676 -1.397782 0.152673 5 1 0 -1.747380 1.397893 0.153024 6 1 0 1.965255 0.000193 -0.713545 7 1 0 1.486805 -0.000133 1.017131 8 8 0 0.310871 1.135873 -0.262717 9 8 0 0.310695 -1.136025 -0.262104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332957 0.000000 3 C 2.206987 2.206891 0.000000 4 H 1.077936 2.211041 3.212336 0.000000 5 H 2.210932 1.077936 3.212195 2.795675 0.000000 6 H 3.097071 3.096779 1.074674 4.060852 4.060562 7 H 2.721086 2.721148 1.099777 3.628026 3.627824 8 O 2.228204 1.391493 1.425568 3.290832 2.116103 9 O 1.391478 2.228061 1.425587 2.115998 3.290705 6 7 8 9 6 H 0.000000 7 H 1.795593 0.000000 8 O 2.056696 2.076377 0.000000 9 O 2.057270 2.076036 2.271898 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 -0.976343 -0.665792 0.050760 2 6 0 -0.975294 0.667165 0.050749 3 6 0 1.125873 -0.000808 0.147061 4 1 0 -1.767019 -1.396619 0.102427 5 1 0 -1.764918 1.399055 0.103433 6 1 0 2.002585 -0.000984 -0.474470 7 1 0 1.392053 -0.001293 1.214140 8 8 0 0.319099 1.135727 -0.152351 9 8 0 0.317386 -1.136170 -0.152268 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9653844 8.6152991 4.6167776 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1768053583 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000016 0.010506 0.000349 Ang= -1.20 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=7023057. 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) = -267.109588427 A.U. after 14 cycles NFock= 14 Conv=0.33D-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 0.000907528 0.002478941 -0.001993917 2 6 0.000834321 -0.002446736 -0.001936767 3 6 -0.014006932 0.000015500 -0.001540620 4 1 -0.000087222 -0.000423888 0.000425118 5 1 -0.000084598 0.000437990 0.000386062 6 1 0.008342900 -0.000051770 -0.007971409 7 1 -0.000261091 0.000031940 0.003549868 8 8 0.002150231 0.004392998 0.004585246 9 8 0.002204862 -0.004434977 0.004496419 ------------------------------------------------------------------- Cartesian Forces: Max 0.014006932 RMS 0.004110409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011511746 RMS 0.002520790 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 5 11 10 DE= 7.31D-04 DEPred=-8.78D-05 R=-8.33D+00 Trust test=-8.33D+00 RLast= 8.04D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71425. Iteration 1 RMS(Cart)= 0.07840533 RMS(Int)= 0.00655292 Iteration 2 RMS(Cart)= 0.00653695 RMS(Int)= 0.00098663 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00098614 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51892 0.00023 -0.00604 0.00000 -0.00657 2.51236 R2 2.03700 0.00040 0.00004 0.00000 0.00004 2.03705 R3 2.62951 -0.00028 -0.00538 0.00000 -0.00556 2.62395 R4 2.03700 0.00040 0.00005 0.00000 0.00005 2.03706 R5 2.62954 -0.00031 -0.00546 0.00000 -0.00565 2.62389 R6 2.03084 0.01151 0.01898 0.00000 0.01898 2.04982 R7 2.07828 0.00329 -0.00272 0.00000 -0.00272 2.07555 R8 2.69393 -0.00049 0.00444 0.00000 0.00486 2.69880 R9 2.69397 -0.00051 0.00432 0.00000 0.00475 2.69871 A1 2.31660 -0.00046 -0.00231 0.00000 -0.00283 2.31377 A2 1.91485 0.00155 0.01073 0.00000 0.01198 1.92683 A3 2.04855 -0.00099 -0.00651 0.00000 -0.00702 2.04153 A4 2.31637 -0.00042 -0.00227 0.00000 -0.00279 2.31359 A5 1.91502 0.00149 0.01067 0.00000 0.01192 1.92694 A6 2.04870 -0.00098 -0.00656 0.00000 -0.00707 2.04162 A7 1.94304 0.00115 -0.00475 0.00000 -0.00469 1.93835 A8 1.91808 -0.00052 -0.00305 0.00000 -0.00382 1.91426 A9 1.91888 -0.00062 -0.00354 0.00000 -0.00432 1.91456 A10 1.91889 -0.00252 -0.00517 0.00000 -0.00585 1.91305 A11 1.91839 -0.00246 -0.00475 0.00000 -0.00542 1.91297 A12 1.84408 0.00512 0.02231 0.00000 0.02530 1.86938 A13 1.80013 -0.00334 0.02367 0.00000 0.02673 1.82685 A14 1.80023 -0.00338 0.02363 0.00000 0.02670 1.82693 D1 0.00129 -0.00002 -0.00061 0.00000 -0.00061 0.00068 D2 -3.05121 -0.00137 -0.03829 0.00000 -0.03813 -3.08934 D3 3.05255 0.00136 0.03775 0.00000 0.03759 3.09014 D4 0.00006 0.00000 0.00007 0.00000 0.00007 0.00013 D5 0.30804 -0.00200 -0.13266 0.00000 -0.13230 0.17573 D6 -2.90824 -0.00086 -0.10091 0.00000 -0.10069 -3.00893 D7 -0.30812 0.00200 0.13255 0.00000 0.13220 -0.17592 D8 2.90716 0.00087 0.10136 0.00000 0.10114 3.00830 D9 2.56144 0.00005 -0.20559 0.00000 -0.20511 2.35632 D10 -1.57717 -0.00053 -0.21689 0.00000 -0.21731 -1.79448 D11 0.49206 -0.00185 -0.21254 0.00000 -0.21242 0.27964 D12 -2.56091 -0.00010 0.20531 0.00000 0.20484 -2.35607 D13 1.57750 0.00051 0.21667 0.00000 0.21709 1.79459 D14 -0.49206 0.00186 0.21260 0.00000 0.21248 -0.27958 Item Value Threshold Converged? Maximum Force 0.011512 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.245559 0.001800 NO RMS Displacement 0.081597 0.001200 NO Predicted change in Energy=-5.029340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978980 -0.664696 0.025765 2 6 0 -0.978854 0.664786 0.025642 3 6 0 1.149293 -0.000076 -0.004981 4 1 0 -1.770632 -1.393832 0.086118 5 1 0 -1.770463 1.393942 0.086405 6 1 0 1.899417 -0.000058 -0.788514 7 1 0 1.616749 0.000002 0.988913 8 8 0 0.311872 1.148772 -0.140869 9 8 0 0.311755 -1.148826 -0.140502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329481 0.000000 3 C 2.229846 2.229796 0.000000 4 H 1.077959 2.206463 3.236792 0.000000 5 H 2.206380 1.077964 3.236759 2.787775 0.000000 6 H 3.064305 3.064198 1.084716 4.022045 4.022031 7 H 2.847330 2.847277 1.098336 3.772554 3.772373 8 O 2.232203 1.388504 1.428142 3.294417 2.109000 9 O 1.388534 2.232143 1.428098 2.108962 3.294357 6 7 8 9 6 H 0.000000 7 H 1.799763 0.000000 8 O 2.063868 2.073351 0.000000 9 O 2.064039 2.073256 2.297598 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 -0.983947 -0.664551 0.029352 2 6 0 -0.983626 0.664930 0.029389 3 6 0 1.143997 -0.000241 0.081882 4 1 0 -1.777456 -1.393577 0.058634 5 1 0 -1.776900 1.394197 0.059254 6 1 0 1.924169 -0.000247 -0.671736 7 1 0 1.572254 -0.000343 1.093286 8 8 0 0.312691 1.148745 -0.086495 9 8 0 0.312232 -1.148853 -0.086401 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9214643 8.6034588 4.5372123 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7228432082 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000006 0.002834 0.000085 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000011 -0.007707 -0.000264 Ang= 0.88 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110367330 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000549313 0.000534626 -0.000152048 2 6 0.000493402 -0.000527067 -0.000138298 3 6 -0.007759421 0.000023210 0.001241644 4 1 -0.000019817 -0.000343376 0.000219068 5 1 -0.000013410 0.000350975 0.000195309 6 1 0.004533327 -0.000017780 -0.004191010 7 1 0.001329899 0.000005312 0.002898426 8 8 0.000443650 0.002498301 -0.000016221 9 8 0.000443058 -0.002524201 -0.000056871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759421 RMS 0.002147564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006162394 RMS 0.001313101 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 11 10 12 ITU= 0 -1 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.02293 0.02587 0.02827 0.08120 Eigenvalues --- 0.10024 0.11661 0.11980 0.15780 0.15979 Eigenvalues --- 0.22329 0.24328 0.29332 0.34057 0.36198 Eigenvalues --- 0.36221 0.39364 0.41553 0.44964 0.62164 Eigenvalues --- 0.71310 RFO step: Lambda=-1.17091163D-04 EMin= 1.01636677D-03 Quartic linear search produced a step of 0.02221. Iteration 1 RMS(Cart)= 0.01823385 RMS(Int)= 0.00026875 Iteration 2 RMS(Cart)= 0.00030537 RMS(Int)= 0.00010777 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51236 0.00084 0.00004 0.00108 0.00117 2.51353 R2 2.03705 0.00026 0.00000 0.00051 0.00051 2.03755 R3 2.62395 -0.00010 0.00004 0.00195 0.00202 2.62596 R4 2.03706 0.00026 0.00000 0.00051 0.00051 2.03756 R5 2.62389 -0.00011 0.00004 0.00195 0.00201 2.62590 R6 2.04982 0.00616 -0.00017 0.00646 0.00629 2.05611 R7 2.07555 0.00319 0.00002 0.00560 0.00562 2.08118 R8 2.69880 0.00064 -0.00003 -0.00079 -0.00086 2.69794 R9 2.69871 0.00064 -0.00003 -0.00081 -0.00088 2.69783 A1 2.31377 -0.00013 0.00001 -0.00076 -0.00068 2.31309 A2 1.92683 0.00074 -0.00007 -0.00016 -0.00036 1.92647 A3 2.04153 -0.00059 0.00005 0.00086 0.00097 2.04250 A4 2.31359 -0.00011 0.00001 -0.00075 -0.00067 2.31292 A5 1.92694 0.00071 -0.00007 -0.00016 -0.00036 1.92658 A6 2.04162 -0.00059 0.00005 0.00084 0.00095 2.04258 A7 1.93835 -0.00014 0.00004 0.00165 0.00169 1.94004 A8 1.91426 -0.00037 0.00001 0.00097 0.00105 1.91532 A9 1.91456 -0.00040 0.00001 0.00079 0.00087 1.91543 A10 1.91305 -0.00054 0.00003 -0.00272 -0.00260 1.91045 A11 1.91297 -0.00054 0.00003 -0.00253 -0.00241 1.91055 A12 1.86938 0.00206 -0.00013 0.00183 0.00137 1.87075 A13 1.82685 -0.00174 -0.00014 -0.00769 -0.00815 1.81871 A14 1.82693 -0.00176 -0.00014 -0.00769 -0.00816 1.81877 D1 0.00068 -0.00001 0.00001 -0.00026 -0.00026 0.00042 D2 -3.08934 -0.00028 0.00034 0.00135 0.00165 -3.08769 D3 3.09014 0.00027 -0.00034 -0.00175 -0.00205 3.08809 D4 0.00013 -0.00001 0.00000 -0.00014 -0.00014 -0.00001 D5 0.17573 -0.00017 0.00119 0.02496 0.02605 0.20178 D6 -3.00893 0.00007 0.00090 0.02368 0.02452 -2.98441 D7 -0.17592 0.00018 -0.00119 -0.02474 -0.02583 -0.20175 D8 3.00830 -0.00006 -0.00091 -0.02336 -0.02421 2.98409 D9 2.35632 0.00056 0.00184 0.04302 0.04482 2.40114 D10 -1.79448 -0.00020 0.00192 0.04395 0.04592 -1.74856 D11 0.27964 0.00005 0.00189 0.04049 0.04240 0.32204 D12 -2.35607 -0.00058 -0.00183 -0.04322 -0.04502 -2.40109 D13 1.79459 0.00020 -0.00192 -0.04415 -0.04611 1.74847 D14 -0.27958 -0.00005 -0.00189 -0.04057 -0.04248 -0.32206 Item Value Threshold Converged? Maximum Force 0.006162 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.058068 0.001800 NO RMS Displacement 0.018335 0.001200 NO Predicted change in Energy=-6.077154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975716 -0.665004 0.027080 2 6 0 -0.975602 0.665097 0.026979 3 6 0 1.145462 -0.000079 -0.010766 4 1 0 -1.766764 -1.393788 0.102520 5 1 0 -1.766620 1.393895 0.102652 6 1 0 1.918363 -0.000104 -0.776577 7 1 0 1.586021 0.000023 0.998587 8 8 0 0.312565 1.148998 -0.166323 9 8 0 0.312448 -1.149023 -0.166175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330101 0.000000 3 C 2.223275 2.223239 0.000000 4 H 1.078227 2.206955 3.230528 0.000000 5 H 2.206877 1.078231 3.230518 2.787683 0.000000 6 H 3.076305 3.076236 1.088046 4.036747 4.036753 7 H 2.819323 2.819265 1.101311 3.739894 3.739757 8 O 2.233311 1.389568 1.427688 3.295701 2.110766 9 O 1.389600 2.233251 1.427632 2.110741 3.295636 6 7 8 9 6 H 0.000000 7 H 1.806006 0.000000 8 O 2.066744 2.073366 0.000000 9 O 2.066777 2.073394 2.298020 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 -0.981996 -0.664907 0.032671 2 6 0 -0.981747 0.665194 0.032641 3 6 0 1.138669 -0.000193 0.094993 4 1 0 -1.775794 -1.393615 0.070663 5 1 0 -1.775383 1.394068 0.070939 6 1 0 1.946847 -0.000261 -0.633494 7 1 0 1.531109 -0.000181 1.124010 8 8 0 0.314154 1.148974 -0.099636 9 8 0 0.313805 -1.149046 -0.099607 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9414113 8.5806567 4.5466884 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7253940431 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000005 0.001830 -0.000023 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110448719 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000512894 0.000397850 -0.000182048 2 6 0.000467012 -0.000391769 -0.000163007 3 6 -0.004439289 0.000022769 0.000730328 4 1 0.000067919 -0.000217838 0.000098209 5 1 0.000073980 0.000225476 0.000085095 6 1 0.002623155 -0.000006882 -0.002244572 7 1 0.000810385 -0.000005705 0.001423754 8 8 -0.000058485 0.001313317 0.000130304 9 8 -0.000057571 -0.001337219 0.000121936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439289 RMS 0.001207593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443205 RMS 0.000724891 Search for a local minimum. Step number 13 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 4 5 11 10 12 13 DE= -8.14D-05 DEPred=-6.08D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.1213D-01 3.6312D-01 Trust test= 1.34D+00 RLast= 1.21D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.02302 0.02543 0.02826 0.07941 Eigenvalues --- 0.09335 0.11667 0.11974 0.15770 0.15977 Eigenvalues --- 0.22266 0.23590 0.27059 0.30858 0.34198 Eigenvalues --- 0.36198 0.36229 0.39317 0.44828 0.44957 Eigenvalues --- 0.65132 RFO step: Lambda=-5.70894759D-05 EMin= 1.92306313D-03 Quartic linear search produced a step of 0.50075. Iteration 1 RMS(Cart)= 0.00906085 RMS(Int)= 0.00011092 Iteration 2 RMS(Cart)= 0.00007852 RMS(Int)= 0.00008505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51353 0.00035 0.00059 -0.00133 -0.00070 2.51283 R2 2.03755 0.00010 0.00025 0.00015 0.00040 2.03796 R3 2.62596 -0.00035 0.00101 -0.00121 -0.00019 2.62578 R4 2.03756 0.00010 0.00025 0.00015 0.00040 2.03796 R5 2.62590 -0.00035 0.00101 -0.00120 -0.00018 2.62572 R6 2.05611 0.00344 0.00315 0.00930 0.01245 2.06856 R7 2.08118 0.00163 0.00282 0.00249 0.00530 2.08648 R8 2.69794 0.00034 -0.00043 0.00165 0.00118 2.69912 R9 2.69783 0.00035 -0.00044 0.00168 0.00121 2.69904 A1 2.31309 -0.00002 -0.00034 0.00002 -0.00029 2.31280 A2 1.92647 0.00045 -0.00018 0.00297 0.00268 1.92915 A3 2.04250 -0.00043 0.00048 -0.00255 -0.00202 2.04047 A4 2.31292 0.00000 -0.00034 0.00013 -0.00016 2.31275 A5 1.92658 0.00043 -0.00018 0.00288 0.00259 1.92918 A6 2.04258 -0.00043 0.00048 -0.00261 -0.00209 2.04049 A7 1.94004 -0.00019 0.00085 -0.00458 -0.00374 1.93630 A8 1.91532 -0.00018 0.00053 -0.00017 0.00042 1.91573 A9 1.91543 -0.00019 0.00044 -0.00029 0.00021 1.91564 A10 1.91045 -0.00023 -0.00130 -0.00025 -0.00150 1.90895 A11 1.91055 -0.00024 -0.00121 -0.00031 -0.00146 1.90910 A12 1.87075 0.00107 0.00069 0.00597 0.00640 1.87714 A13 1.81871 -0.00095 -0.00408 0.00358 -0.00076 1.81794 A14 1.81877 -0.00097 -0.00408 0.00355 -0.00080 1.81797 D1 0.00042 0.00000 -0.00013 -0.00035 -0.00048 -0.00006 D2 -3.08769 -0.00016 0.00083 -0.01023 -0.00942 -3.09710 D3 3.08809 0.00015 -0.00102 0.01013 0.00912 3.09721 D4 -0.00001 0.00000 -0.00007 0.00025 0.00018 0.00017 D5 0.20178 -0.00012 0.01304 -0.02997 -0.01696 0.18482 D6 -2.98441 0.00001 0.01228 -0.02125 -0.00899 -2.99340 D7 -0.20175 0.00013 -0.01293 0.02957 0.01668 -0.18508 D8 2.98409 -0.00001 -0.01212 0.02134 0.00925 2.99334 D9 2.40114 0.00028 0.02244 -0.04445 -0.02204 2.37910 D10 -1.74856 -0.00022 0.02299 -0.05041 -0.02738 -1.77594 D11 0.32204 -0.00002 0.02123 -0.04750 -0.02628 0.29576 D12 -2.40109 -0.00029 -0.02254 0.04452 0.02202 -2.37907 D13 1.74847 0.00023 -0.02309 0.05060 0.02747 1.77594 D14 -0.32206 0.00002 -0.02127 0.04765 0.02639 -0.29567 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.026762 0.001800 NO RMS Displacement 0.009061 0.001200 NO Predicted change in Energy=-3.570244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977091 -0.664823 0.023914 2 6 0 -0.977013 0.664908 0.023977 3 6 0 1.143952 -0.000057 -0.008651 4 1 0 -1.768758 -1.393554 0.096366 5 1 0 -1.768634 1.393689 0.096455 6 1 0 1.913699 -0.000182 -0.786924 7 1 0 1.599610 0.000061 0.997058 8 8 0 0.312230 1.152210 -0.152161 9 8 0 0.312163 -1.152236 -0.152057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329731 0.000000 3 C 2.223016 2.223002 0.000000 4 H 1.078440 2.206664 3.230595 0.000000 5 H 2.206644 1.078442 3.230593 2.787244 0.000000 6 H 3.075041 3.075081 1.094632 4.035118 4.035196 7 H 2.833455 2.833354 1.104117 3.754905 3.754777 8 O 2.234941 1.389474 1.428312 3.297453 2.109530 9 O 1.389501 2.234945 1.428270 2.109545 3.297455 6 7 8 9 6 H 0.000000 7 H 1.811421 0.000000 8 O 2.072591 2.074970 0.000000 9 O 2.072487 2.075036 2.304446 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 -0.982064 -0.664930 0.029195 2 6 0 -0.982133 0.664802 0.029277 3 6 0 1.138361 0.000067 0.087338 4 1 0 -1.776024 -1.393748 0.067730 5 1 0 -1.776207 1.393496 0.067857 6 1 0 1.940673 0.000037 -0.657319 7 1 0 1.550610 0.000217 1.111606 8 8 0 0.313408 1.152246 -0.091582 9 8 0 0.313587 -1.152200 -0.091509 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470379 8.5572170 4.5359998 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6083688501 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000743 -0.000109 Ang= 0.09 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=7023057. 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) = -267.110472425 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000090395 -0.000306523 0.000118566 2 6 0.000070243 0.000301913 0.000094862 3 6 0.000701592 0.000012954 0.000310720 4 1 0.000065478 -0.000015379 -0.000034880 5 1 0.000066123 0.000016045 -0.000038268 6 1 -0.000343580 0.000008253 0.000531994 7 1 0.000140307 -0.000009005 -0.000346338 8 8 -0.000382513 -0.000304612 -0.000315605 9 8 -0.000408043 0.000296355 -0.000321054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701592 RMS 0.000276152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619821 RMS 0.000176002 Search for a local minimum. Step number 14 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 11 10 12 13 14 DE= -2.37D-05 DEPred=-3.57D-05 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 3.5676D-01 2.1290D-01 Trust test= 6.64D-01 RLast= 7.10D-02 DXMaxT set to 2.13D-01 ITU= 1 1 0 -1 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00180 0.02300 0.02563 0.02826 0.07487 Eigenvalues --- 0.08886 0.11717 0.12027 0.15800 0.15985 Eigenvalues --- 0.22306 0.23115 0.26307 0.32165 0.34208 Eigenvalues --- 0.36198 0.36224 0.39368 0.43815 0.44943 Eigenvalues --- 0.64249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.75591557D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74614 0.25386 Iteration 1 RMS(Cart)= 0.01106706 RMS(Int)= 0.00010028 Iteration 2 RMS(Cart)= 0.00011498 RMS(Int)= 0.00003919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51283 0.00013 0.00018 0.00076 0.00096 2.51379 R2 2.03796 -0.00004 -0.00010 0.00010 0.00000 2.03796 R3 2.62578 -0.00020 0.00005 0.00060 0.00065 2.62643 R4 2.03796 -0.00004 -0.00010 0.00010 0.00000 2.03796 R5 2.62572 -0.00019 0.00005 0.00065 0.00071 2.62643 R6 2.06856 -0.00062 -0.00316 0.00126 -0.00190 2.06666 R7 2.08648 -0.00026 -0.00135 0.00230 0.00096 2.08743 R8 2.69912 0.00008 -0.00030 0.00012 -0.00019 2.69893 R9 2.69904 0.00009 -0.00031 0.00021 -0.00011 2.69893 A1 2.31280 0.00010 0.00007 0.00065 0.00075 2.31355 A2 1.92915 -0.00009 -0.00068 -0.00060 -0.00133 1.92782 A3 2.04047 -0.00001 0.00051 -0.00016 0.00038 2.04085 A4 2.31275 0.00010 0.00004 0.00072 0.00078 2.31354 A5 1.92918 -0.00009 -0.00066 -0.00064 -0.00134 1.92783 A6 2.04049 -0.00001 0.00053 -0.00018 0.00037 2.04086 A7 1.93630 -0.00020 0.00095 -0.00209 -0.00114 1.93516 A8 1.91573 0.00004 -0.00011 0.00046 0.00039 1.91612 A9 1.91564 0.00005 -0.00005 0.00056 0.00054 1.91618 A10 1.90895 0.00025 0.00038 0.00130 0.00171 1.91066 A11 1.90910 0.00024 0.00037 0.00112 0.00152 1.91061 A12 1.87714 -0.00038 -0.00162 -0.00132 -0.00306 1.87408 A13 1.81794 0.00025 0.00019 -0.00293 -0.00285 1.81509 A14 1.81797 0.00025 0.00020 -0.00296 -0.00288 1.81510 D1 -0.00006 0.00000 0.00012 -0.00001 0.00012 0.00006 D2 -3.09710 0.00009 0.00239 0.00292 0.00530 -3.09180 D3 3.09721 -0.00010 -0.00232 -0.00306 -0.00537 3.09185 D4 0.00017 -0.00001 -0.00005 -0.00013 -0.00018 -0.00001 D5 0.18482 0.00014 0.00431 0.01449 0.01877 0.20360 D6 -2.99340 0.00006 0.00228 0.01199 0.01426 -2.97914 D7 -0.18508 -0.00013 -0.00423 -0.01428 -0.01850 -0.20358 D8 2.99334 -0.00006 -0.00235 -0.01190 -0.01423 2.97910 D9 2.37910 0.00001 0.00560 0.02334 0.02892 2.40802 D10 -1.77594 -0.00006 0.00695 0.02188 0.02885 -1.74709 D11 0.29576 0.00015 0.00667 0.02318 0.02985 0.32561 D12 -2.37907 -0.00001 -0.00559 -0.02335 -0.02892 -2.40799 D13 1.77594 0.00006 -0.00697 -0.02184 -0.02883 1.74711 D14 -0.29567 -0.00016 -0.00670 -0.02326 -0.02995 -0.32562 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.032092 0.001800 NO RMS Displacement 0.011091 0.001200 NO Predicted change in Energy=-8.153010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975782 -0.665079 0.025901 2 6 0 -0.975723 0.665161 0.025855 3 6 0 1.142718 -0.000048 -0.011510 4 1 0 -1.766196 -1.394412 0.105608 5 1 0 -1.766078 1.394557 0.105558 6 1 0 1.924134 -0.000064 -0.776632 7 1 0 1.583540 -0.000069 1.001341 8 8 0 0.311823 1.150848 -0.169104 9 8 0 0.311722 -1.150880 -0.169040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330240 0.000000 3 C 2.220745 2.220741 0.000000 4 H 1.078441 2.207498 3.227964 0.000000 5 H 2.207491 1.078440 3.227960 2.788969 0.000000 6 H 3.081528 3.081506 1.093627 4.042411 4.042387 7 H 2.818483 2.818498 1.104623 3.737280 3.737292 8 O 2.234625 1.389848 1.428210 3.297269 2.110097 9 O 1.389846 2.234614 1.428210 2.110091 3.297257 6 7 8 9 6 H 0.000000 7 H 1.810301 0.000000 8 O 2.072012 2.076491 0.000000 9 O 2.072056 2.076457 2.301728 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 -0.981375 -0.665080 0.032347 2 6 0 -0.981314 0.665160 0.032341 3 6 0 1.136490 -0.000049 0.096317 4 1 0 -1.774697 -1.394414 0.074141 5 1 0 -1.774577 1.394555 0.074174 6 1 0 1.953604 -0.000045 -0.630557 7 1 0 1.528366 -0.000099 1.129092 8 8 0 0.314083 1.150852 -0.100803 9 8 0 0.313979 -1.150876 -0.100808 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9498556 8.5572745 4.5438193 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6411041326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000982 0.000056 Ang= -0.11 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=7023057. 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) = -267.110477518 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000215635 0.000019952 -0.000066732 2 6 0.000212466 -0.000017799 -0.000062106 3 6 0.000081486 0.000000893 -0.000063878 4 1 0.000028826 0.000010701 -0.000007301 5 1 0.000028798 -0.000009367 -0.000008578 6 1 -0.000242949 -0.000004065 0.000093938 7 1 -0.000275930 0.000003218 -0.000283547 8 8 -0.000026430 -0.000275920 0.000201657 9 8 -0.000021902 0.000272388 0.000196547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283547 RMS 0.000145117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370098 RMS 0.000126695 Search for a local minimum. Step number 15 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 4 5 11 10 12 13 14 15 DE= -5.09D-06 DEPred=-8.15D-06 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 3.5805D-01 2.3861D-01 Trust test= 6.25D-01 RLast= 7.95D-02 DXMaxT set to 2.39D-01 ITU= 1 1 1 0 -1 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00235 0.02305 0.02565 0.02826 0.07900 Eigenvalues --- 0.10008 0.11698 0.12004 0.15790 0.15981 Eigenvalues --- 0.22261 0.23857 0.27963 0.33695 0.34714 Eigenvalues --- 0.36198 0.36223 0.39324 0.43167 0.44876 Eigenvalues --- 0.64206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.23950034D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58269 0.31156 0.10575 Iteration 1 RMS(Cart)= 0.00304067 RMS(Int)= 0.00001340 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51379 -0.00010 -0.00033 0.00009 -0.00025 2.51354 R2 2.03796 -0.00003 -0.00004 -0.00006 -0.00010 2.03786 R3 2.62643 -0.00026 -0.00025 -0.00077 -0.00102 2.62541 R4 2.03796 -0.00003 -0.00004 -0.00005 -0.00009 2.03786 R5 2.62643 -0.00026 -0.00028 -0.00077 -0.00105 2.62538 R6 2.06666 -0.00024 -0.00052 0.00021 -0.00032 2.06634 R7 2.08743 -0.00037 -0.00096 -0.00052 -0.00148 2.08596 R8 2.69893 -0.00030 -0.00004 -0.00061 -0.00064 2.69828 R9 2.69893 -0.00030 -0.00008 -0.00061 -0.00068 2.69824 A1 2.31355 0.00002 -0.00028 0.00023 -0.00006 2.31349 A2 1.92782 -0.00001 0.00027 -0.00006 0.00022 1.92805 A3 2.04085 -0.00001 0.00006 -0.00017 -0.00012 2.04073 A4 2.31354 0.00002 -0.00031 0.00025 -0.00007 2.31347 A5 1.92783 -0.00001 0.00029 -0.00007 0.00023 1.92806 A6 2.04086 -0.00001 0.00007 -0.00018 -0.00012 2.04074 A7 1.93516 0.00012 0.00087 0.00008 0.00095 1.93611 A8 1.91612 -0.00002 -0.00021 0.00006 -0.00015 1.91597 A9 1.91618 -0.00003 -0.00025 0.00004 -0.00022 1.91596 A10 1.91066 -0.00009 -0.00056 -0.00016 -0.00072 1.90994 A11 1.91061 -0.00009 -0.00048 -0.00015 -0.00064 1.90998 A12 1.87408 0.00011 0.00060 0.00012 0.00076 1.87484 A13 1.81509 -0.00003 0.00127 -0.00028 0.00103 1.81612 A14 1.81510 -0.00003 0.00128 -0.00030 0.00102 1.81612 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 -3.09180 -0.00002 -0.00122 0.00011 -0.00110 -3.09290 D3 3.09185 0.00002 0.00128 -0.00023 0.00105 3.09289 D4 -0.00001 0.00000 0.00006 -0.00009 -0.00004 -0.00005 D5 0.20360 -0.00005 -0.00604 0.00096 -0.00507 0.19852 D6 -2.97914 -0.00003 -0.00500 0.00080 -0.00419 -2.98333 D7 -0.20358 0.00005 0.00596 -0.00082 0.00513 -0.19844 D8 2.97910 0.00003 0.00496 -0.00072 0.00424 2.98334 D9 2.40802 -0.00004 -0.00974 0.00162 -0.00811 2.39991 D10 -1.74709 0.00004 -0.00914 0.00167 -0.00748 -1.75457 D11 0.32561 -0.00006 -0.00968 0.00147 -0.00821 0.31740 D12 -2.40799 0.00004 0.00974 -0.00169 0.00805 -2.39994 D13 1.74711 -0.00004 0.00913 -0.00172 0.00741 1.75452 D14 -0.32562 0.00006 0.00971 -0.00152 0.00819 -0.31743 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.009067 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-1.829208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975808 -0.665011 0.025518 2 6 0 -0.975752 0.665099 0.025473 3 6 0 1.142922 -0.000054 -0.010723 4 1 0 -1.766450 -1.394263 0.102974 5 1 0 -1.766345 1.394407 0.102911 6 1 0 1.920652 -0.000094 -0.779351 7 1 0 1.587168 -0.000048 0.999776 8 8 0 0.311930 1.150891 -0.164306 9 8 0 0.311841 -1.150913 -0.164294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330110 0.000000 3 C 2.220923 2.220927 0.000000 4 H 1.078388 2.207302 3.228187 0.000000 5 H 2.207293 1.078390 3.228199 2.788670 0.000000 6 H 3.078865 3.078859 1.093459 4.039421 4.039426 7 H 2.821383 2.821390 1.103840 3.740968 3.740978 8 O 2.234235 1.389293 1.427869 3.296803 2.109486 9 O 1.389306 2.234235 1.427850 2.109490 3.296803 6 7 8 9 6 H 0.000000 7 H 1.810111 0.000000 8 O 2.071480 2.075085 0.000000 9 O 2.071461 2.075092 2.301804 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 -0.981265 -0.665092 0.031528 2 6 0 -0.981314 0.665018 0.031499 3 6 0 1.136806 0.000036 0.093828 4 1 0 -1.774593 -1.394408 0.072137 5 1 0 -1.774711 1.394262 0.072108 6 1 0 1.949426 0.000070 -0.637813 7 1 0 1.533595 0.000064 1.123887 8 8 0 0.313759 1.150917 -0.098207 9 8 0 0.313856 -1.150887 -0.098224 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9538118 8.5610967 4.5437720 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6753230060 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000258 -0.000041 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110479077 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000079084 0.000009631 0.000012348 2 6 -0.000083935 -0.000011709 0.000019572 3 6 0.000103686 0.000004636 -0.000032973 4 1 -0.000002311 -0.000008761 -0.000003258 5 1 -0.000000897 0.000009159 -0.000003318 6 1 -0.000022553 0.000000692 0.000047681 7 1 0.000071465 -0.000001007 0.000046552 8 8 0.000009775 0.000071903 -0.000045861 9 8 0.000003853 -0.000074544 -0.000040743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103686 RMS 0.000043364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091384 RMS 0.000035786 Search for a local minimum. Step number 16 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 4 5 11 10 12 13 14 15 16 DE= -1.56D-06 DEPred=-1.83D-06 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 4.0129D-01 6.5453D-02 Trust test= 8.52D-01 RLast= 2.18D-02 DXMaxT set to 2.39D-01 ITU= 1 1 1 1 0 -1 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00237 0.02305 0.02558 0.02826 0.07930 Eigenvalues --- 0.10758 0.11701 0.12014 0.15700 0.15982 Eigenvalues --- 0.22274 0.24665 0.30732 0.34080 0.35214 Eigenvalues --- 0.36198 0.36251 0.39334 0.43707 0.44892 Eigenvalues --- 0.64241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-8.64187779D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66169 0.21238 0.09030 0.03563 Iteration 1 RMS(Cart)= 0.00038672 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00002 -0.00001 0.00001 -0.00001 2.51353 R2 2.03786 0.00001 0.00002 0.00000 0.00002 2.03787 R3 2.62541 0.00008 0.00027 -0.00006 0.00021 2.62562 R4 2.03786 0.00001 0.00002 0.00000 0.00001 2.03788 R5 2.62538 0.00009 0.00027 -0.00005 0.00022 2.62560 R6 2.06634 -0.00005 -0.00010 -0.00004 -0.00014 2.06620 R7 2.08596 0.00007 0.00019 0.00001 0.00020 2.08616 R8 2.69828 0.00009 0.00020 0.00005 0.00025 2.69853 R9 2.69824 0.00009 0.00020 0.00006 0.00027 2.69851 A1 2.31349 0.00001 -0.00006 0.00012 0.00005 2.31355 A2 1.92805 0.00000 0.00000 0.00003 0.00003 1.92807 A3 2.04073 0.00000 0.00007 -0.00015 -0.00008 2.04065 A4 2.31347 0.00001 -0.00007 0.00013 0.00006 2.31353 A5 1.92806 0.00000 0.00000 0.00002 0.00002 1.92808 A6 2.04074 0.00000 0.00007 -0.00015 -0.00009 2.04065 A7 1.93611 -0.00003 -0.00005 -0.00025 -0.00030 1.93581 A8 1.91597 0.00001 -0.00001 -0.00002 -0.00004 1.91593 A9 1.91596 0.00001 0.00000 -0.00002 -0.00002 1.91594 A10 1.90994 0.00003 0.00008 0.00016 0.00024 1.91018 A11 1.90998 0.00003 0.00008 0.00015 0.00022 1.91020 A12 1.87484 -0.00005 -0.00010 -0.00001 -0.00010 1.87474 A13 1.81612 0.00003 0.00004 0.00009 0.00014 1.81625 A14 1.81612 0.00003 0.00004 0.00008 0.00014 1.81626 D1 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 D2 -3.09290 0.00001 0.00004 0.00002 0.00006 -3.09285 D3 3.09289 -0.00001 0.00000 0.00000 -0.00001 3.09288 D4 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001 D5 0.19852 0.00001 -0.00004 -0.00035 -0.00040 0.19812 D6 -2.98333 0.00000 -0.00006 -0.00033 -0.00039 -2.98372 D7 -0.19844 -0.00001 0.00000 0.00030 0.00030 -0.19814 D8 2.98334 -0.00001 0.00003 0.00032 0.00035 2.98370 D9 2.39991 0.00000 -0.00011 -0.00057 -0.00068 2.39923 D10 -1.75457 -0.00002 -0.00013 -0.00079 -0.00092 -1.75549 D11 0.31740 0.00001 -0.00005 -0.00053 -0.00058 0.31683 D12 -2.39994 0.00000 0.00013 0.00059 0.00072 -2.39922 D13 1.75452 0.00002 0.00014 0.00082 0.00097 1.75549 D14 -0.31743 -0.00001 0.00006 0.00055 0.00061 -0.31682 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-8.733255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3893 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3893 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1038 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4278 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5533 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.469 -DE/DX = 0.0 ! ! A3 A(4,1,9) 116.9251 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5521 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4698 -DE/DX = 0.0 ! ! A6 A(5,2,8) 116.9257 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.931 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7769 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7766 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4316 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4335 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4203 -DE/DX = 0.0 ! ! A13 A(2,8,3) 104.0559 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.056 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0021 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -177.2103 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 177.2096 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) 11.3744 -DE/DX = 0.0 ! ! D6 D(4,1,9,3) -170.9325 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) -11.3699 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) 170.933 -DE/DX = 0.0 ! ! D9 D(6,3,8,2) 137.5046 -DE/DX = 0.0 ! ! D10 D(7,3,8,2) -100.5296 -DE/DX = 0.0 ! ! D11 D(9,3,8,2) 18.1858 -DE/DX = 0.0 ! ! D12 D(6,3,9,1) -137.5064 -DE/DX = 0.0 ! ! D13 D(7,3,9,1) 100.5268 -DE/DX = 0.0 ! ! D14 D(8,3,9,1) -18.1874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975808 -0.665011 0.025518 2 6 0 -0.975752 0.665099 0.025473 3 6 0 1.142922 -0.000054 -0.010723 4 1 0 -1.766450 -1.394263 0.102974 5 1 0 -1.766345 1.394407 0.102911 6 1 0 1.920652 -0.000094 -0.779351 7 1 0 1.587168 -0.000048 0.999776 8 8 0 0.311930 1.150891 -0.164306 9 8 0 0.311841 -1.150913 -0.164294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330110 0.000000 3 C 2.220923 2.220927 0.000000 4 H 1.078388 2.207302 3.228187 0.000000 5 H 2.207293 1.078390 3.228199 2.788670 0.000000 6 H 3.078865 3.078859 1.093459 4.039421 4.039426 7 H 2.821383 2.821390 1.103840 3.740968 3.740978 8 O 2.234235 1.389293 1.427869 3.296803 2.109486 9 O 1.389306 2.234235 1.427850 2.109490 3.296803 6 7 8 9 6 H 0.000000 7 H 1.810111 0.000000 8 O 2.071480 2.075085 0.000000 9 O 2.071461 2.075092 2.301804 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 -0.981265 -0.665092 0.031528 2 6 0 -0.981314 0.665018 0.031499 3 6 0 1.136806 0.000036 0.093828 4 1 0 -1.774593 -1.394408 0.072137 5 1 0 -1.774711 1.394262 0.072108 6 1 0 1.949426 0.000070 -0.637813 7 1 0 1.533595 0.000064 1.123887 8 8 0 0.313759 1.150917 -0.098207 9 8 0 0.313856 -1.150887 -0.098224 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9538118 8.5610967 4.5437720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29282 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10941 -1.01372 -0.76949 -0.65007 -0.61315 Alpha occ. eigenvalues -- -0.53940 -0.50523 -0.45209 -0.44141 -0.38871 Alpha occ. eigenvalues -- -0.36719 -0.35247 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11568 0.11925 0.13060 0.14116 Alpha virt. eigenvalues -- 0.16656 0.16682 0.19476 0.32420 0.39151 Alpha virt. eigenvalues -- 0.48286 0.51817 0.53326 0.54523 0.58043 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66871 0.72946 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83268 0.86842 0.89889 0.96006 Alpha virt. eigenvalues -- 1.00705 1.03436 1.05746 1.05965 1.15370 Alpha virt. eigenvalues -- 1.21347 1.28704 1.39386 1.44134 1.45438 Alpha virt. eigenvalues -- 1.51817 1.57126 1.68543 1.71647 1.86122 Alpha virt. eigenvalues -- 1.91133 1.93744 1.97967 1.99320 2.06436 Alpha virt. eigenvalues -- 2.14242 2.18750 2.24276 2.26757 2.37809 Alpha virt. eigenvalues -- 2.42051 2.52274 2.55147 2.68952 2.71594 Alpha virt. eigenvalues -- 2.72859 2.86882 2.90462 3.10272 3.91141 Alpha virt. eigenvalues -- 4.02943 4.14606 4.29395 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824622 0.629395 -0.060723 0.372558 -0.041806 0.004579 2 C 0.629395 4.824602 -0.060723 -0.041805 0.372557 0.004578 3 C -0.060723 -0.060723 4.655088 0.006381 0.006381 0.370651 4 H 0.372558 -0.041805 0.006381 0.529492 0.000925 -0.000198 5 H -0.041806 0.372557 0.006381 0.000925 0.529493 -0.000198 6 H 0.004579 0.004578 0.370651 -0.000198 -0.000198 0.593380 7 H 0.007502 0.007505 0.352159 -0.000051 -0.000051 -0.066999 8 O -0.046119 0.249841 0.264433 0.002674 -0.034821 -0.032265 9 O 0.249837 -0.046118 0.264443 -0.034820 0.002674 -0.032268 7 8 9 1 C 0.007502 -0.046119 0.249837 2 C 0.007505 0.249841 -0.046118 3 C 0.352159 0.264433 0.264443 4 H -0.000051 0.002674 -0.034820 5 H -0.000051 -0.034821 0.002674 6 H -0.066999 -0.032265 -0.032268 7 H 0.673710 -0.054184 -0.054182 8 O -0.054184 8.165756 -0.042686 9 O -0.054182 -0.042686 8.165746 Mulliken charges: 1 1 C 0.060155 2 C 0.060170 3 C 0.201911 4 H 0.164844 5 H 0.164844 6 H 0.158740 7 H 0.134592 8 O -0.472630 9 O -0.472626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224999 2 C 0.225014 3 C 0.495243 8 O -0.472630 9 O -0.472626 Electronic spatial extent (au): = 296.3999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3876 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0503 YY= -30.8545 ZZ= -29.5567 XY= 0.0003 XZ= -0.1007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7702 YY= -3.0340 ZZ= -1.7362 XY= 0.0003 XZ= -0.1007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0993 YYY= -0.0008 ZZZ= -0.8347 XYY= -6.3051 XXY= 0.0006 XXZ= -0.3984 XZZ= 3.2712 YZZ= 0.0002 YYZ= 0.3644 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6304 YYYY= -155.0268 ZZZZ= -35.1751 XXXY= -0.0008 XXXZ= -3.0452 YYYX= 0.0009 YYYZ= -0.0001 ZZZX= 0.1107 ZZZY= 0.0001 XXYY= -46.7576 XXZZ= -36.6520 YYZZ= -32.2936 XXYZ= -0.0001 YYXZ= -0.0872 ZZXY= -0.0001 N-N= 1.776753230060D+02 E-N=-9.803566841178D+02 KE= 2.647894235068D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d)|C3H4O2|SL8514|28-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||1,3 dioxole b3lyp/6-31gd 2||0,1|C,-0.9758084551,-0.665011342 4,0.025517766|C,-0.9757517256,0.6650986019,0.0254727494|C,1.1429219324 ,-0.0000539222,-0.0107231351|H,-1.7664499028,-1.3942629705,0.102973867 3|H,-1.7663449384,1.3944068927,0.1029106777|H,1.920651641,-0.000093978 6,-0.7793508457|H,1.587167762,-0.0000478781,0.9997759032|O,0.311930364 9,1.1508911478,-0.1643057312|O,0.3118413216,-1.1509125505,-0.164294251 5||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=4.587e-009| RMSF=4.336e-005|Dipole=-0.226656,0.0000117,0.1632069|Quadrupole=3.5291 038,-2.2556994,-1.2734044,-0.0002698,-0.2991744,-0.0000218|PG=C01 [X(C 3H4O2)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:37:25 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.chk" -------------------------- 1,3 dioxole b3lyp/6-31gd 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9758084551,-0.6650113424,0.025517766 C,0,-0.9757517256,0.6650986019,0.0254727494 C,0,1.1429219324,-0.0000539222,-0.0107231351 H,0,-1.7664499028,-1.3942629705,0.1029738673 H,0,-1.7663449384,1.3944068927,0.1029106777 H,0,1.920651641,-0.0000939786,-0.7793508457 H,0,1.587167762,-0.0000478781,0.9997759032 O,0,0.3119303649,1.1508911478,-0.1643057312 O,0,0.3118413216,-1.1509125505,-0.1642942515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1038 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4279 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5533 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.469 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 116.9251 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 132.5521 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.4698 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 116.9257 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 110.931 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 109.7769 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 109.7766 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.4316 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 109.4335 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.4203 calculate D2E/DX2 analytically ! ! A13 A(2,8,3) 104.0559 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.056 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -177.2103 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,5) 177.2096 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,3) 11.3744 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,3) -170.9325 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) -11.3699 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,3) 170.933 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,2) 137.5046 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,2) -100.5296 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,2) 18.1858 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,1) -137.5064 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,1) 100.5268 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,1) -18.1874 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 -0.975808 -0.665011 0.025518 2 6 0 -0.975752 0.665099 0.025473 3 6 0 1.142922 -0.000054 -0.010723 4 1 0 -1.766450 -1.394263 0.102974 5 1 0 -1.766345 1.394407 0.102911 6 1 0 1.920652 -0.000094 -0.779351 7 1 0 1.587168 -0.000048 0.999776 8 8 0 0.311930 1.150891 -0.164306 9 8 0 0.311841 -1.150913 -0.164294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330110 0.000000 3 C 2.220923 2.220927 0.000000 4 H 1.078388 2.207302 3.228187 0.000000 5 H 2.207293 1.078390 3.228199 2.788670 0.000000 6 H 3.078865 3.078859 1.093459 4.039421 4.039426 7 H 2.821383 2.821390 1.103840 3.740968 3.740978 8 O 2.234235 1.389293 1.427869 3.296803 2.109486 9 O 1.389306 2.234235 1.427850 2.109490 3.296803 6 7 8 9 6 H 0.000000 7 H 1.810111 0.000000 8 O 2.071480 2.075085 0.000000 9 O 2.071461 2.075092 2.301804 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 -0.981265 -0.665092 0.031528 2 6 0 -0.981314 0.665018 0.031499 3 6 0 1.136806 0.000036 0.093828 4 1 0 -1.774593 -1.394408 0.072137 5 1 0 -1.774711 1.394262 0.072108 6 1 0 1.949426 0.000070 -0.637813 7 1 0 1.533595 0.000064 1.123887 8 8 0 0.313759 1.150917 -0.098207 9 8 0 0.313856 -1.150887 -0.098224 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9538118 8.5610967 4.5437720 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6753230060 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\13_dioxole_b3lyp_631gd2.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=7023057. 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) = -267.110479077 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.72D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.50D-13 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29282 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10941 -1.01372 -0.76949 -0.65007 -0.61315 Alpha occ. eigenvalues -- -0.53940 -0.50523 -0.45209 -0.44141 -0.38871 Alpha occ. eigenvalues -- -0.36719 -0.35247 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11568 0.11925 0.13060 0.14116 Alpha virt. eigenvalues -- 0.16656 0.16682 0.19476 0.32420 0.39151 Alpha virt. eigenvalues -- 0.48286 0.51817 0.53326 0.54523 0.58043 Alpha virt. eigenvalues -- 0.60433 0.62294 0.66871 0.72946 0.80964 Alpha virt. eigenvalues -- 0.82783 0.83268 0.86842 0.89889 0.96006 Alpha virt. eigenvalues -- 1.00705 1.03436 1.05746 1.05965 1.15370 Alpha virt. eigenvalues -- 1.21347 1.28704 1.39386 1.44134 1.45438 Alpha virt. eigenvalues -- 1.51817 1.57126 1.68543 1.71647 1.86122 Alpha virt. eigenvalues -- 1.91133 1.93744 1.97967 1.99320 2.06436 Alpha virt. eigenvalues -- 2.14242 2.18750 2.24276 2.26757 2.37809 Alpha virt. eigenvalues -- 2.42051 2.52274 2.55147 2.68952 2.71594 Alpha virt. eigenvalues -- 2.72859 2.86882 2.90462 3.10272 3.91141 Alpha virt. eigenvalues -- 4.02943 4.14606 4.29395 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824622 0.629395 -0.060723 0.372558 -0.041806 0.004579 2 C 0.629395 4.824602 -0.060723 -0.041805 0.372557 0.004578 3 C -0.060723 -0.060723 4.655088 0.006381 0.006381 0.370651 4 H 0.372558 -0.041805 0.006381 0.529492 0.000925 -0.000198 5 H -0.041806 0.372557 0.006381 0.000925 0.529493 -0.000198 6 H 0.004579 0.004578 0.370651 -0.000198 -0.000198 0.593380 7 H 0.007502 0.007505 0.352159 -0.000051 -0.000051 -0.066999 8 O -0.046119 0.249841 0.264433 0.002674 -0.034821 -0.032265 9 O 0.249837 -0.046118 0.264443 -0.034820 0.002674 -0.032268 7 8 9 1 C 0.007502 -0.046119 0.249837 2 C 0.007505 0.249841 -0.046118 3 C 0.352159 0.264433 0.264443 4 H -0.000051 0.002674 -0.034820 5 H -0.000051 -0.034821 0.002674 6 H -0.066999 -0.032265 -0.032268 7 H 0.673710 -0.054184 -0.054182 8 O -0.054184 8.165756 -0.042686 9 O -0.054182 -0.042686 8.165746 Mulliken charges: 1 1 C 0.060155 2 C 0.060170 3 C 0.201911 4 H 0.164844 5 H 0.164844 6 H 0.158740 7 H 0.134592 8 O -0.472630 9 O -0.472626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224999 2 C 0.225014 3 C 0.495243 8 O -0.472630 9 O -0.472626 APT charges: 1 1 C 0.237587 2 C 0.237616 3 C 0.770078 4 H 0.082449 5 H 0.082447 6 H -0.046117 7 H -0.097164 8 O -0.633449 9 O -0.633446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320036 2 C 0.320062 3 C 0.626797 8 O -0.633449 9 O -0.633446 Electronic spatial extent (au): = 296.3999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3876 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0503 YY= -30.8545 ZZ= -29.5567 XY= 0.0003 XZ= -0.1007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7702 YY= -3.0340 ZZ= -1.7362 XY= 0.0003 XZ= -0.1007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0993 YYY= -0.0008 ZZZ= -0.8347 XYY= -6.3051 XXY= 0.0006 XXZ= -0.3984 XZZ= 3.2712 YZZ= 0.0002 YYZ= 0.3644 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6304 YYYY= -155.0267 ZZZZ= -35.1751 XXXY= -0.0008 XXXZ= -3.0452 YYYX= 0.0009 YYYZ= -0.0001 ZZZX= 0.1107 ZZZY= 0.0001 XXYY= -46.7576 XXZZ= -36.6520 YYZZ= -32.2936 XXYZ= -0.0001 YYXZ= -0.0872 ZZXY= -0.0001 N-N= 1.776753230060D+02 E-N=-9.803566863670D+02 KE= 2.647894243232D+02 Exact polarizability: 40.125 0.000 37.493 0.074 0.000 22.090 Approx polarizability: 51.828 0.000 68.271 -0.492 -0.001 30.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5942 -7.2807 -4.9089 -0.0009 0.0006 0.0017 Low frequencies --- 151.9175 509.6395 715.4608 Diagonal vibrational polarizability: 4.9466151 3.8889349 16.6789450 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 -- 151.9175 509.6395 715.4608 Red. masses -- 2.6199 4.5516 1.4399 Frc consts -- 0.0356 0.6965 0.4343 IR Inten -- 11.2847 0.1350 44.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 2 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 3 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 -0.01 4 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 5 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 6 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 -0.01 8 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7390 780.2414 885.6187 Red. masses -- 3.6690 1.2719 8.1795 Frc consts -- 1.1354 0.4562 3.7798 IR Inten -- 12.8983 0.2002 15.9632 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.07 0.00 0.01 -0.11 0.19 0.33 0.00 2 6 0.11 0.01 0.07 0.00 0.01 0.11 -0.19 0.33 0.00 3 6 -0.14 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 1 -0.13 0.22 -0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 5 1 -0.13 -0.22 -0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 6 1 -0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.25 0.00 7 1 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.26 0.00 -0.01 0.00 0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.3046 1009.2013 1024.2101 Red. masses -- 3.4645 4.6310 5.3973 Frc consts -- 1.8202 2.7790 3.3359 IR Inten -- 90.8122 15.8187 15.8796 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 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 3 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 0.12 4 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 5 1 0.33 0.32 -0.10 -0.49 -0.16 -0.01 -0.32 -0.08 -0.01 6 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 8 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 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 -- 1121.1882 1167.3405 1205.7628 Red. masses -- 1.7648 1.5617 2.3308 Frc consts -- 1.3071 1.2539 1.9966 IR Inten -- 33.8828 14.4543 171.4983 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 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 4 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 7 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 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 -- 1220.9348 1315.6663 1466.8529 Red. masses -- 1.0789 1.2806 1.3631 Frc consts -- 0.9476 1.3060 1.7280 IR Inten -- 0.7419 2.4856 8.3264 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 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 7 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 8 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 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 -- 1567.3585 1702.7400 2974.6523 Red. masses -- 1.1056 5.8162 1.0723 Frc consts -- 1.6002 9.9354 5.5905 IR Inten -- 7.2669 29.6665 125.8334 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 6 0.01 0.00 0.00 -0.07 -0.46 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 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 6 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.12 0.00 -0.13 7 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.33 0.00 0.92 8 8 -0.01 0.01 0.00 0.03 0.04 -0.01 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 -- 3114.6480 3300.9130 3326.2745 Red. masses -- 1.0978 1.0885 1.1130 Frc consts -- 6.2746 6.9881 7.2553 IR Inten -- 50.3198 1.4501 1.6106 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 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 3 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 5 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 6 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.56122 210.80724 397.19009 X -0.00013 0.99999 0.00425 Y 1.00000 0.00013 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42971 0.41087 0.21807 Rotational constants (GHZ): 8.95381 8.56110 4.54377 Zero-point vibrational energy 180813.5 (Joules/Mol) 43.21547 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.58 733.26 1029.39 1042.74 1122.59 (Kelvin) 1274.21 1358.64 1452.01 1473.61 1613.14 1679.54 1734.82 1756.65 1892.95 2110.47 2255.08 2449.86 4279.86 4481.28 4749.27 4785.76 Zero-point correction= 0.068868 (Hartree/Particle) Thermal correction to Energy= 0.073119 Thermal correction to Enthalpy= 0.074064 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041611 Sum of electronic and thermal Energies= -267.037360 Sum of electronic and thermal Enthalpies= -267.036416 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.883 14.241 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.106 8.279 4.748 Vibration 1 0.619 1.901 2.648 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570513D-19 -19.243734 -44.310335 Total V=0 0.271263D+13 12.433391 28.628941 Vib (Bot) 0.510656D-31 -31.291871 -72.052196 Vib (Bot) 1 0.133399D+01 0.125152 0.288173 Vib (Bot) 2 0.319720D+00 -0.495231 -1.140310 Vib (V=0) 0.242803D+01 0.385254 0.887080 Vib (V=0) 1 0.192461D+01 0.284344 0.654725 Vib (V=0) 2 0.109348D+01 0.038812 0.089367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465042D+05 4.667492 10.747297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079087 0.000009579 0.000012349 2 6 -0.000083960 -0.000011673 0.000019577 3 6 0.000103699 0.000004624 -0.000032971 4 1 -0.000002312 -0.000008757 -0.000003258 5 1 -0.000000902 0.000009162 -0.000003319 6 1 -0.000022558 0.000000694 0.000047684 7 1 0.000071459 -0.000001004 0.000046551 8 8 0.000009802 0.000071919 -0.000045868 9 8 0.000003858 -0.000074544 -0.000040745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103699 RMS 0.000043367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091388 RMS 0.000035789 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01131 0.02190 0.03493 0.08371 Eigenvalues --- 0.09258 0.10353 0.10684 0.11510 0.12086 Eigenvalues --- 0.20773 0.26518 0.26696 0.29242 0.32187 Eigenvalues --- 0.34975 0.37914 0.38485 0.38972 0.42489 Eigenvalues --- 0.58842 Angle between quadratic step and forces= 55.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024490 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00002 0.00000 0.00000 0.00000 2.51355 R2 2.03786 0.00001 0.00000 0.00002 0.00002 2.03787 R3 2.62541 0.00008 0.00000 0.00019 0.00019 2.62560 R4 2.03786 0.00001 0.00000 0.00001 0.00001 2.03787 R5 2.62538 0.00009 0.00000 0.00022 0.00022 2.62560 R6 2.06634 -0.00005 0.00000 -0.00014 -0.00014 2.06620 R7 2.08596 0.00007 0.00000 0.00020 0.00020 2.08616 R8 2.69828 0.00009 0.00000 0.00021 0.00021 2.69849 R9 2.69824 0.00009 0.00000 0.00025 0.00025 2.69849 A1 2.31349 0.00001 0.00000 0.00009 0.00009 2.31358 A2 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A3 2.04073 0.00000 0.00000 -0.00011 -0.00011 2.04062 A4 2.31347 0.00001 0.00000 0.00011 0.00011 2.31358 A5 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A6 2.04074 0.00000 0.00000 -0.00012 -0.00012 2.04062 A7 1.93611 -0.00003 0.00000 -0.00028 -0.00028 1.93583 A8 1.91597 0.00001 0.00000 -0.00003 -0.00003 1.91594 A9 1.91596 0.00001 0.00000 -0.00002 -0.00002 1.91594 A10 1.90994 0.00003 0.00000 0.00025 0.00025 1.91019 A11 1.90998 0.00003 0.00000 0.00021 0.00021 1.91019 A12 1.87484 -0.00005 0.00000 -0.00012 -0.00012 1.87472 A13 1.81612 0.00003 0.00000 0.00009 0.00009 1.81621 A14 1.81612 0.00003 0.00000 0.00009 0.00009 1.81621 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.09290 0.00001 0.00000 0.00010 0.00010 -3.09281 D3 3.09289 -0.00001 0.00000 -0.00008 -0.00008 3.09281 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 0.19852 0.00001 0.00000 -0.00014 -0.00014 0.19838 D6 -2.98333 0.00000 0.00000 -0.00017 -0.00017 -2.98351 D7 -0.19844 -0.00001 0.00000 0.00006 0.00006 -0.19838 D8 2.98334 -0.00001 0.00000 0.00016 0.00016 2.98351 D9 2.39991 0.00000 0.00000 -0.00029 -0.00029 2.39962 D10 -1.75457 -0.00002 0.00000 -0.00050 -0.00050 -1.75507 D11 0.31740 0.00001 0.00000 -0.00018 -0.00018 0.31723 D12 -2.39994 0.00000 0.00000 0.00032 0.00032 -2.39962 D13 1.75452 0.00002 0.00000 0.00055 0.00055 1.75507 D14 -0.31743 -0.00001 0.00000 0.00020 0.00020 -0.31723 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-7.406031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3893 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3893 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1038 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.4279 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.4278 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 132.5533 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.469 -DE/DX = 0.0 ! ! A3 A(4,1,9) 116.9251 -DE/DX = 0.0 ! ! A4 A(1,2,5) 132.5521 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4698 -DE/DX = 0.0 ! ! A6 A(5,2,8) 116.9257 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.931 -DE/DX = 0.0 ! ! A8 A(6,3,8) 109.7769 -DE/DX = 0.0 ! ! A9 A(6,3,9) 109.7766 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.4316 -DE/DX = 0.0 ! ! A11 A(7,3,9) 109.4335 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.4203 -DE/DX = 0.0 ! ! A13 A(2,8,3) 104.0559 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.056 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0021 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -177.2103 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) 177.2096 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) 11.3744 -DE/DX = 0.0 ! ! D6 D(4,1,9,3) -170.9325 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) -11.3699 -DE/DX = 0.0 ! ! D8 D(5,2,8,3) 170.933 -DE/DX = 0.0 ! ! D9 D(6,3,8,2) 137.5046 -DE/DX = 0.0 ! ! D10 D(7,3,8,2) -100.5296 -DE/DX = 0.0 ! ! D11 D(9,3,8,2) 18.1858 -DE/DX = 0.0 ! ! D12 D(6,3,9,1) -137.5064 -DE/DX = 0.0 ! ! D13 D(7,3,9,1) 100.5268 -DE/DX = 0.0 ! ! D14 D(8,3,9,1) -18.1874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d)|C3H4O2|SL8514|28-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||1,3 dioxole b3lyp/6-31gd 2||0,1|C,-0.9758084551,-0.66501134 24,0.025517766|C,-0.9757517256,0.6650986019,0.0254727494|C,1.142921932 4,-0.0000539222,-0.0107231351|H,-1.7664499028,-1.3942629705,0.10297386 73|H,-1.7663449384,1.3944068927,0.1029106777|H,1.920651641,-0.00009397 86,-0.7793508457|H,1.587167762,-0.0000478781,0.9997759032|O,0.31193036 49,1.1508911478,-0.1643057312|O,0.3118413216,-1.1509125505,-0.16429425 15||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.826e-009 |RMSF=4.337e-005|ZeroPoint=0.0688682|Thermal=0.0731194|Dipole=-0.22665 59,0.0000114,0.1632067|DipoleDeriv=0.5566091,-0.3434026,-0.0913275,-0. 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-0.05499631,-0.00472624,-0.02875339,0.35488908,0.02214410,-0.01888010, -0.03377921,0.01484490,-0.00416527,0.01252043,-0.01052469,-0.02582423, -0.08187112,0.00010828,-0.00030132,-0.00156500,0.00058017,0.00058906,0 .00871753,0.00891286,0.01485245,0.01213189,-0.02373925,-0.02348886,0.0 0666469,-0.00366686,0.00472787,-0.00043778,-0.00865950,0.05249040,0.07 761856||0.00007909,-0.00000958,-0.00001235,0.00008396,0.00001167,-0.00 001958,-0.00010370,-0.00000462,0.00003297,0.00000231,0.00000876,0.0000 0326,0.00000090,-0.00000916,0.00000332,0.00002256,-0.00000069,-0.00004 768,-0.00007146,0.00000100,-0.00004655,-0.00000980,-0.00007192,0.00004 587,-0.00000386,0.00007454,0.00004075|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:38:15 2017.