Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7828. 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. 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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 21-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_ exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.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; ------------------------------------------------------------------ WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9878 -0.66422 0.09995 C -0.9877 0.66438 0.09987 C 1.15117 -0.00008 0.1901 O 0.30929 -1.15696 -0.18989 H -1.78176 -1.39382 0.19992 H -1.78153 1.3941 0.19974 H 2.17956 -0.0002 -0.42169 O 0.3095 1.15691 -0.19004 H 1.37943 -0.00008 1.38197 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) 1.4175 estimate D2E/DX2 ! ! R3 R(1,5) 1.0829 estimate D2E/DX2 ! ! R4 R(2,6) 1.0829 estimate D2E/DX2 ! ! R5 R(2,8) 1.4175 estimate D2E/DX2 ! ! R6 R(3,4) 1.4804 estimate D2E/DX2 ! ! R7 R(3,7) 1.1966 estimate D2E/DX2 ! ! R8 R(3,8) 1.4804 estimate D2E/DX2 ! ! R9 R(3,9) 1.2135 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.3368 estimate D2E/DX2 ! ! A2 A(2,1,5) 132.3611 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.1023 estimate D2E/DX2 ! ! A4 A(1,2,6) 132.3616 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.337 estimate D2E/DX2 ! ! A6 A(6,2,8) 117.1017 estimate D2E/DX2 ! ! A7 A(4,3,7) 110.943 estimate D2E/DX2 ! ! A8 A(4,3,8) 102.7983 estimate D2E/DX2 ! ! A9 A(4,3,9) 111.0431 estimate D2E/DX2 ! ! A10 A(7,3,8) 110.9416 estimate D2E/DX2 ! ! A11 A(7,3,9) 109.9063 estimate D2E/DX2 ! ! A12 A(8,3,9) 111.0475 estimate D2E/DX2 ! ! A13 A(1,4,3) 101.318 estimate D2E/DX2 ! ! A14 A(2,8,3) 101.3159 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 174.577 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -174.577 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 22.457 estimate D2E/DX2 ! ! D6 D(5,1,4,3) -162.0423 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -22.4567 estimate D2E/DX2 ! ! D8 D(6,2,8,3) 162.0426 estimate D2E/DX2 ! ! D9 D(7,3,4,1) -153.6827 estimate D2E/DX2 ! ! D10 D(8,3,4,1) -35.0371 estimate D2E/DX2 ! ! D11 D(9,3,4,1) 83.7792 estimate D2E/DX2 ! ! D12 D(4,3,8,2) 35.0363 estimate D2E/DX2 ! ! D13 D(7,3,8,2) 153.6828 estimate D2E/DX2 ! ! D14 D(9,3,8,2) -83.7769 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 -0.987798 -0.664221 0.099948 2 6 0 -0.987698 0.664379 0.099866 3 6 0 1.151168 -0.000084 0.190096 4 8 0 0.309286 -1.156962 -0.189887 5 1 0 -1.781761 -1.393817 0.199918 6 1 0 -1.781534 1.394103 0.199744 7 1 0 2.179558 -0.000202 -0.421689 8 8 0 0.309498 1.156907 -0.190038 9 1 0 1.379434 -0.000084 1.381965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328600 0.000000 3 C 2.241513 2.241517 0.000000 4 O 1.417471 2.254641 1.480378 0.000000 5 H 1.082904 2.208329 3.247254 2.140216 0.000000 6 H 2.208319 1.082889 3.247244 3.321336 2.787920 7 H 3.277983 3.277987 1.196606 2.211276 4.245068 8 O 2.254679 1.417514 1.480385 2.313869 3.321389 9 H 2.772802 2.772833 1.213531 2.225826 3.651422 6 7 8 9 6 H 0.000000 7 H 4.245058 0.000000 8 O 2.140235 2.211264 0.000000 9 H 3.651455 1.973161 2.225890 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 -0.989072 -0.664228 0.065506 2 6 0 -0.988974 0.664372 0.065515 3 6 0 1.148022 -0.000094 0.192533 4 8 0 0.312813 -1.156948 -0.201975 5 1 0 -1.784638 -1.393832 0.151734 6 1 0 -1.784415 1.394088 0.151752 7 1 0 2.186798 -0.000169 -0.401444 8 8 0 0.313022 1.156921 -0.201966 9 1 0 1.355721 -0.000174 1.388158 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4943993 8.2439614 4.4785361 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.9869271371 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.34D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.090578002 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18069 -19.18068 -10.31910 -10.23934 -10.23843 Alpha occ. eigenvalues -- -1.08771 -0.99687 -0.75898 -0.64306 -0.59802 Alpha occ. eigenvalues -- -0.53086 -0.48754 -0.44491 -0.43213 -0.38615 Alpha occ. eigenvalues -- -0.37210 -0.34446 -0.31787 -0.21094 Alpha virt. eigenvalues -- 0.02553 0.08908 0.09975 0.11478 0.12222 Alpha virt. eigenvalues -- 0.13689 0.15601 0.17778 0.30300 0.38684 Alpha virt. eigenvalues -- 0.48020 0.51712 0.52704 0.54004 0.57342 Alpha virt. eigenvalues -- 0.60468 0.62506 0.66876 0.70962 0.75623 Alpha virt. eigenvalues -- 0.80278 0.82633 0.86744 0.87050 0.94279 Alpha virt. eigenvalues -- 1.00871 1.03929 1.04839 1.06971 1.17552 Alpha virt. eigenvalues -- 1.20029 1.22956 1.37525 1.40689 1.52759 Alpha virt. eigenvalues -- 1.53666 1.56781 1.66301 1.70722 1.77754 Alpha virt. eigenvalues -- 1.87337 1.87461 1.91838 1.92262 2.02399 Alpha virt. eigenvalues -- 2.09517 2.14700 2.21740 2.26687 2.35296 Alpha virt. eigenvalues -- 2.36660 2.48022 2.51662 2.58685 2.71242 Alpha virt. eigenvalues -- 2.73489 2.83649 2.87376 3.07973 3.80544 Alpha virt. eigenvalues -- 4.01362 4.13792 4.25982 4.32602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849173 0.606629 -0.056949 0.241022 0.371010 -0.042301 2 C 0.606629 4.849210 -0.056945 -0.046250 -0.042301 0.371011 3 C -0.056949 -0.056945 4.750031 0.246762 0.005550 0.005550 4 O 0.241022 -0.046250 0.246762 8.176462 -0.033503 0.002476 5 H 0.371010 -0.042301 0.005550 -0.033503 0.528483 0.001022 6 H -0.042301 0.371011 0.005550 0.002476 0.001022 0.528484 7 H 0.003886 0.003886 0.354605 -0.023517 -0.000133 -0.000133 8 O -0.046241 0.241009 0.246762 -0.049260 0.002476 -0.033502 9 H 0.007631 0.007630 0.321878 -0.045761 0.000133 0.000133 7 8 9 1 C 0.003886 -0.046241 0.007631 2 C 0.003886 0.241009 0.007630 3 C 0.354605 0.246762 0.321878 4 O -0.023517 -0.049260 -0.045761 5 H -0.000133 0.002476 0.000133 6 H -0.000133 -0.033502 0.000133 7 H 0.569594 -0.023519 -0.046919 8 O -0.023519 8.176469 -0.045754 9 H -0.046919 -0.045754 0.675949 Mulliken charges: 1 1 C 0.066140 2 C 0.066121 3 C 0.182756 4 O -0.468431 5 H 0.167262 6 H 0.167259 7 H 0.162250 8 O -0.468439 9 H 0.125081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233402 2 C 0.233381 3 C 0.470088 4 O -0.468431 8 O -0.468439 Electronic spatial extent (au): = 304.5086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6062 Y= -0.0001 Z= 0.9078 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5228 YY= -31.1526 ZZ= -29.9533 XY= -0.0007 XZ= 0.0433 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3534 YY= -3.2764 ZZ= -2.0771 XY= -0.0007 XZ= 0.0433 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9567 YYY= 0.0013 ZZZ= -1.3830 XYY= -6.8181 XXY= -0.0015 XXZ= -0.2918 XZZ= 2.7212 YZZ= -0.0003 YYZ= 0.5459 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9674 YYYY= -156.9498 ZZZZ= -41.2264 XXXY= 0.0012 XXXZ= -5.3947 YYYX= -0.0014 YYYZ= 0.0001 ZZZX= 0.7511 ZZZY= -0.0002 XXYY= -48.1370 XXZZ= -38.6876 YYZZ= -33.6905 XXYZ= 0.0004 YYXZ= -0.3423 ZZXY= 0.0001 N-N= 1.739869271371D+02 E-N=-9.726610886502D+02 KE= 2.642634495724D+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 0.012966207 -0.007645757 -0.006809424 2 6 0.012982777 0.007649306 -0.006811907 3 6 0.010563420 -0.000001671 -0.007645164 4 8 0.010407265 0.025139632 0.023344380 5 1 0.002669612 0.001449439 -0.000042830 6 1 0.002662110 -0.001442505 -0.000041537 7 1 -0.049033153 0.000004196 0.024136497 8 8 0.010385369 -0.025157483 0.023357738 9 1 -0.013603605 0.000004843 -0.049487753 ------------------------------------------------------------------- Cartesian Forces: Max 0.049487753 RMS 0.018183606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054480303 RMS 0.015811718 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01280 0.02136 0.02433 0.02762 0.07930 Eigenvalues --- 0.09928 0.10944 0.11169 0.15929 0.15955 Eigenvalues --- 0.21594 0.22754 0.23703 0.24915 0.32686 Eigenvalues --- 0.33078 0.35646 0.35648 0.39714 0.42353 Eigenvalues --- 0.56631 RFO step: Lambda=-3.20045327D-02 EMin= 1.27954950D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.06044308 RMS(Int)= 0.00134274 Iteration 2 RMS(Cart)= 0.00107257 RMS(Int)= 0.00048810 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00048810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51069 0.00097 0.00000 0.00296 0.00278 2.51347 R2 2.67863 -0.01752 0.00000 -0.03465 -0.03471 2.64392 R3 2.04639 -0.00294 0.00000 -0.00703 -0.00703 2.03936 R4 2.04636 -0.00293 0.00000 -0.00700 -0.00700 2.03936 R5 2.67871 -0.01754 0.00000 -0.03469 -0.03475 2.64396 R6 2.79751 -0.03460 0.00000 -0.08726 -0.08711 2.71039 R7 2.26126 -0.05448 0.00000 -0.18013 -0.18013 2.08113 R8 2.79752 -0.03461 0.00000 -0.08727 -0.08713 2.71039 R9 2.29324 -0.05116 0.00000 -0.17678 -0.17678 2.11646 A1 1.92574 -0.00259 0.00000 0.00129 0.00010 1.92584 A2 2.31014 0.00235 0.00000 0.00444 0.00485 2.31499 A3 2.04382 0.00049 0.00000 -0.00361 -0.00317 2.04065 A4 2.31015 0.00235 0.00000 0.00445 0.00487 2.31501 A5 1.92574 -0.00260 0.00000 0.00126 0.00007 1.92582 A6 2.04381 0.00049 0.00000 -0.00360 -0.00316 2.04065 A7 1.93632 -0.00428 0.00000 -0.00891 -0.00896 1.92736 A8 1.79417 0.01709 0.00000 0.06971 0.06968 1.86385 A9 1.93807 -0.00658 0.00000 -0.03657 -0.03633 1.90174 A10 1.93630 -0.00428 0.00000 -0.00890 -0.00894 1.92735 A11 1.91823 0.00485 0.00000 0.02197 0.02169 1.93992 A12 1.93814 -0.00659 0.00000 -0.03663 -0.03638 1.90176 A13 1.76833 -0.00350 0.00000 -0.00390 -0.00492 1.76341 A14 1.76830 -0.00348 0.00000 -0.00387 -0.00489 1.76341 D1 3.04694 0.00331 0.00000 0.02842 0.02820 3.07514 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.04694 -0.00331 0.00000 -0.02841 -0.02819 -3.07514 D5 0.39195 -0.00642 0.00000 -0.05809 -0.05754 0.33441 D6 -2.82817 -0.00352 0.00000 -0.03406 -0.03382 -2.86199 D7 -0.39194 0.00641 0.00000 0.05807 0.05752 -0.33442 D8 2.82818 0.00352 0.00000 0.03405 0.03381 2.86199 D9 -2.68227 0.00014 0.00000 0.04376 0.04389 -2.63838 D10 -0.61151 0.00270 0.00000 0.06825 0.06922 -0.54229 D11 1.46222 0.00153 0.00000 0.04748 0.04718 1.50940 D12 0.61150 -0.00270 0.00000 -0.06823 -0.06920 0.54230 D13 2.68227 -0.00013 0.00000 -0.04376 -0.04388 2.63839 D14 -1.46218 -0.00154 0.00000 -0.04750 -0.04720 -1.50938 Item Value Threshold Converged? Maximum Force 0.054480 0.000450 NO RMS Force 0.015812 0.000300 NO Maximum Displacement 0.223723 0.001800 NO RMS Displacement 0.060739 0.001200 NO Predicted change in Energy=-1.781937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955773 -0.664959 0.097639 2 6 0 -0.955675 0.665112 0.097569 3 6 0 1.125850 -0.000090 0.185499 4 8 0 0.334504 -1.151439 -0.139036 5 1 0 -1.744469 -1.395913 0.188758 6 1 0 -1.744246 1.396208 0.188605 7 1 0 2.061169 -0.000200 -0.395888 8 8 0 0.334699 1.151354 -0.139176 9 1 0 1.334094 -0.000054 1.285953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330071 0.000000 3 C 2.186989 2.187000 0.000000 4 O 1.399104 2.240625 1.434279 0.000000 5 H 1.079184 2.208696 3.191718 2.118807 0.000000 6 H 2.208704 1.079182 3.191725 3.304400 2.792121 7 H 3.128484 3.128496 1.101286 2.091100 4.095450 8 O 2.240623 1.399122 1.434279 2.302793 3.304399 9 H 2.664147 2.664159 1.119984 2.086974 3.553844 6 7 8 9 6 H 0.000000 7 H 4.095457 0.000000 8 O 2.118822 2.091094 0.000000 9 H 3.553857 1.832273 2.086989 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 -0.970828 -0.665043 0.050131 2 6 0 -0.970850 0.665028 0.050139 3 6 0 1.109421 0.000008 0.164994 4 8 0 0.322452 -1.151393 -0.169835 5 1 0 -1.760572 -1.396074 0.130980 6 1 0 -1.760601 1.396047 0.130992 7 1 0 2.052195 0.000017 -0.404225 8 8 0 0.322439 1.151400 -0.169838 9 1 0 1.303389 -0.000003 1.268053 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0193463 8.4142771 4.5995630 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 177.4316974035 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000004 0.001820 -0.000044 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) = -267.108875474 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982205 -0.005364508 -0.002617994 2 6 0.001995518 0.005364697 -0.002621144 3 6 0.005747837 0.000000892 -0.000294057 4 8 -0.000014938 0.009641249 0.006568684 5 1 -0.000224612 0.000624892 -0.000258985 6 1 -0.000225653 -0.000624723 -0.000258851 7 1 -0.007313961 0.000000298 0.001759964 8 8 -0.000022427 -0.009643733 0.006573462 9 1 -0.001923970 0.000000937 -0.008851079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643733 RMS 0.004406571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009054475 RMS 0.002974743 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-02 DEPred=-1.78D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0306D+00 Trust test= 1.03D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02107 0.02427 0.02760 0.07538 Eigenvalues --- 0.09773 0.11407 0.11701 0.15965 0.15979 Eigenvalues --- 0.21819 0.21879 0.24149 0.26981 0.31550 Eigenvalues --- 0.33303 0.35646 0.35654 0.39903 0.42064 Eigenvalues --- 0.56621 RFO step: Lambda=-1.03265943D-03 EMin= 1.16132287D-02 Quartic linear search produced a step of 0.15709. Iteration 1 RMS(Cart)= 0.03770567 RMS(Int)= 0.00112908 Iteration 2 RMS(Cart)= 0.00130933 RMS(Int)= 0.00043086 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51347 0.00139 0.00044 0.00132 0.00188 2.51535 R2 2.64392 -0.00328 -0.00545 -0.00254 -0.00795 2.63597 R3 2.03936 -0.00028 -0.00110 0.00049 -0.00061 2.03875 R4 2.03936 -0.00028 -0.00110 0.00049 -0.00061 2.03875 R5 2.64396 -0.00328 -0.00546 -0.00255 -0.00797 2.63599 R6 2.71039 -0.00685 -0.01368 -0.00421 -0.01800 2.69240 R7 2.08113 -0.00714 -0.02830 0.00600 -0.02230 2.05883 R8 2.71039 -0.00685 -0.01369 -0.00422 -0.01801 2.69239 R9 2.11646 -0.00905 -0.02777 -0.00519 -0.03296 2.08351 A1 1.92584 -0.00248 0.00002 -0.00489 -0.00554 1.92030 A2 2.31499 0.00068 0.00076 -0.00271 -0.00163 2.31336 A3 2.04065 0.00181 -0.00050 0.00743 0.00723 2.04788 A4 2.31501 0.00067 0.00076 -0.00272 -0.00164 2.31337 A5 1.92582 -0.00247 0.00001 -0.00487 -0.00552 1.92030 A6 2.04065 0.00181 -0.00050 0.00742 0.00723 2.04787 A7 1.92736 0.00035 -0.00141 -0.00452 -0.00567 1.92169 A8 1.86385 -0.00134 0.01095 -0.01107 -0.00131 1.86254 A9 1.90174 -0.00037 -0.00571 0.00552 0.00015 1.90189 A10 1.92735 0.00035 -0.00140 -0.00452 -0.00567 1.92169 A11 1.93992 0.00127 0.00341 0.00854 0.01189 1.95181 A12 1.90176 -0.00037 -0.00572 0.00551 0.00013 1.90189 A13 1.76341 0.00390 -0.00077 0.03356 0.03150 1.79491 A14 1.76341 0.00390 -0.00077 0.03355 0.03150 1.79491 D1 3.07514 0.00027 0.00443 -0.00309 0.00148 3.07662 D2 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.07514 -0.00027 -0.00443 0.00308 -0.00149 -3.07663 D5 0.33441 -0.00116 -0.00904 -0.03769 -0.04703 0.28738 D6 -2.86199 -0.00095 -0.00531 -0.04059 -0.04609 -2.90808 D7 -0.33442 0.00116 0.00904 0.03771 0.04705 -0.28737 D8 2.86199 0.00095 0.00531 0.04059 0.04610 2.90809 D9 -2.63838 0.00220 0.00689 0.08348 0.09054 -2.54784 D10 -0.54229 0.00200 0.01087 0.06877 0.07977 -0.46252 D11 1.50940 0.00064 0.00741 0.07210 0.07929 1.58869 D12 0.54230 -0.00200 -0.01087 -0.06878 -0.07978 0.46252 D13 2.63839 -0.00220 -0.00689 -0.08349 -0.09056 2.54783 D14 -1.50938 -0.00064 -0.00741 -0.07212 -0.07931 -1.58869 Item Value Threshold Converged? Maximum Force 0.009054 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.109252 0.001800 NO RMS Displacement 0.037476 0.001200 NO Predicted change in Energy=-1.300587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962552 -0.665459 0.095777 2 6 0 -0.962445 0.665609 0.095701 3 6 0 1.136406 -0.000089 0.199101 4 8 0 0.335285 -1.143231 -0.086131 5 1 0 -1.755253 -1.394896 0.154820 6 1 0 -1.755021 1.395186 0.154659 7 1 0 2.026345 -0.000197 -0.429380 8 8 0 0.335479 1.143151 -0.086254 9 1 0 1.391908 -0.000056 1.271631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331067 0.000000 3 C 2.204317 2.204318 0.000000 4 O 1.394896 2.233621 1.424754 0.000000 5 H 1.078860 2.208556 3.210784 2.119372 0.000000 6 H 2.208559 1.078859 3.210782 3.297108 2.790082 7 H 3.106746 3.106746 1.089486 2.069790 4.072709 8 O 2.233627 1.394905 1.424749 2.286382 3.297114 9 H 2.714567 2.714571 1.102543 2.065628 3.619042 6 7 8 9 6 H 0.000000 7 H 4.072705 0.000000 8 O 2.119375 2.069785 0.000000 9 H 3.619045 1.815474 2.065628 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 -0.976634 -0.665508 0.043741 2 6 0 -0.976601 0.665559 0.043738 3 6 0 1.122662 -0.000029 0.139175 4 8 0 0.320532 -1.143199 -0.143093 5 1 0 -1.769067 -1.394992 0.105737 6 1 0 -1.768989 1.395090 0.105729 7 1 0 2.010222 -0.000053 -0.492661 8 8 0 0.320600 1.143183 -0.143090 9 1 0 1.382212 -0.000041 1.210733 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9806331 8.5621927 4.5955954 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 177.9304526909 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003661 0.000018 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110075462 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.002101628 -0.000882017 -0.001117631 2 6 0.002105641 0.000883892 -0.001116985 3 6 -0.003039164 -0.000000976 -0.001300546 4 8 -0.002131833 -0.000986017 0.001806404 5 1 0.000398422 -0.000045486 -0.000146061 6 1 0.000397648 0.000045615 -0.000145716 7 1 0.000692514 -0.000000451 -0.001030059 8 8 -0.002137216 0.000985417 0.001805768 9 1 0.001612360 0.000000022 0.001244825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039164 RMS 0.001325917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456936 RMS 0.000842444 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.30D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0426D-01 Trust test= 9.23D-01 RLast= 2.35D-01 DXMaxT set to 7.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.02068 0.02422 0.02758 0.07538 Eigenvalues --- 0.10027 0.11388 0.11704 0.15966 0.16049 Eigenvalues --- 0.21997 0.24144 0.24667 0.28794 0.33425 Eigenvalues --- 0.33655 0.35647 0.35683 0.40077 0.42022 Eigenvalues --- 0.56752 RFO step: Lambda=-5.25338433D-04 EMin= 9.30620915D-03 Quartic linear search produced a step of 0.21018. Iteration 1 RMS(Cart)= 0.03570194 RMS(Int)= 0.00102749 Iteration 2 RMS(Cart)= 0.00108105 RMS(Int)= 0.00044348 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00044348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51535 0.00104 0.00040 0.00089 0.00151 2.51687 R2 2.63597 -0.00245 -0.00167 -0.00596 -0.00755 2.62842 R3 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R4 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R5 2.63599 -0.00246 -0.00168 -0.00597 -0.00757 2.62842 R6 2.69240 0.00039 -0.00378 0.00553 0.00156 2.69396 R7 2.05883 0.00116 -0.00469 0.01026 0.00558 2.06441 R8 2.69239 0.00039 -0.00379 0.00554 0.00157 2.69395 R9 2.08351 0.00158 -0.00693 0.01371 0.00678 2.09029 A1 1.92030 0.00055 -0.00116 0.00751 0.00578 1.92608 A2 2.31336 0.00006 -0.00034 -0.00069 -0.00076 2.31260 A3 2.04788 -0.00060 0.00152 -0.00635 -0.00457 2.04331 A4 2.31337 0.00006 -0.00035 -0.00069 -0.00076 2.31261 A5 1.92030 0.00055 -0.00116 0.00750 0.00578 1.92608 A6 2.04787 -0.00060 0.00152 -0.00634 -0.00456 2.04331 A7 1.92169 -0.00029 -0.00119 -0.00719 -0.00799 1.91370 A8 1.86254 0.00091 -0.00028 0.01562 0.01397 1.87651 A9 1.90189 0.00008 0.00003 0.00481 0.00501 1.90690 A10 1.92169 -0.00029 -0.00119 -0.00718 -0.00798 1.91371 A11 1.95181 -0.00041 0.00250 -0.00947 -0.00700 1.94481 A12 1.90189 0.00007 0.00003 0.00481 0.00501 1.90690 A13 1.79491 -0.00082 0.00662 0.00317 0.00841 1.80332 A14 1.79491 -0.00082 0.00662 0.00317 0.00842 1.80332 D1 3.07662 0.00014 0.00031 0.00917 0.00955 3.08617 D2 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.07663 -0.00014 -0.00031 -0.00916 -0.00954 -3.08617 D5 0.28738 -0.00047 -0.00988 -0.03977 -0.04980 0.23758 D6 -2.90808 -0.00034 -0.00969 -0.03202 -0.04181 -2.94989 D7 -0.28737 0.00047 0.00989 0.03974 0.04978 -0.23759 D8 2.90809 0.00034 0.00969 0.03201 0.04180 2.94989 D9 -2.54784 0.00056 0.01903 0.06657 0.08584 -2.46200 D10 -0.46252 0.00059 0.01677 0.06321 0.08003 -0.38250 D11 1.58869 0.00121 0.01666 0.07985 0.09641 1.68510 D12 0.46252 -0.00059 -0.01677 -0.06319 -0.08002 0.38250 D13 2.54783 -0.00056 -0.01903 -0.06656 -0.08583 2.46200 D14 -1.58869 -0.00121 -0.01667 -0.07984 -0.09640 -1.68509 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.118624 0.001800 NO RMS Displacement 0.035650 0.001200 NO Predicted change in Energy=-3.002675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967078 -0.665858 0.090166 2 6 0 -0.966970 0.666011 0.090097 3 6 0 1.135985 -0.000089 0.210947 4 8 0 0.330629 -1.149809 -0.037697 5 1 0 -1.761460 -1.394380 0.124234 6 1 0 -1.761230 1.394670 0.124085 7 1 0 1.994778 -0.000201 -0.464251 8 8 0 0.330817 1.149732 -0.037830 9 1 0 1.454681 -0.000056 1.270173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331869 0.000000 3 C 2.209232 2.209233 0.000000 4 O 1.390899 2.235463 1.425580 0.000000 5 H 1.078401 2.208527 3.216637 2.112552 0.000000 6 H 2.208530 1.078401 3.216637 3.297942 2.789050 7 H 3.085947 3.085951 1.092437 2.067109 4.049615 8 O 2.235460 1.390900 1.425578 2.299541 3.297938 9 H 2.775000 2.774999 1.106132 2.072668 3.687938 6 7 8 9 6 H 0.000000 7 H 4.049618 0.000000 8 O 2.112551 2.067111 0.000000 9 H 3.687935 1.816572 2.072668 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 -0.977776 -0.665943 0.036865 2 6 0 -0.977790 0.665926 0.036870 3 6 0 1.127283 0.000011 0.113908 4 8 0 0.317033 -1.149769 -0.117995 5 1 0 -1.771213 -1.394539 0.087409 6 1 0 -1.771237 1.394511 0.087415 7 1 0 1.971845 0.000015 -0.579009 8 8 0 0.317011 1.149773 -0.117999 9 1 0 1.467946 0.000015 1.166275 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9967628 8.5366048 4.5662288 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 177.8080985835 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003778 -0.000018 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110404164 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000038545 0.000895443 -0.000293706 2 6 -0.000037271 -0.000895976 -0.000294951 3 6 0.002715903 -0.000000774 0.000176087 4 8 -0.001584410 0.000543910 0.000541683 5 1 -0.000040314 -0.000040898 -0.000059670 6 1 -0.000040479 0.000040521 -0.000059768 7 1 0.000372367 0.000000377 0.000493405 8 8 -0.001583609 -0.000542618 0.000542373 9 1 0.000236358 0.000000016 -0.001045456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715903 RMS 0.000791823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942979 RMS 0.000593442 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.29D-04 DEPred=-3.00D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.1844D+00 7.0762D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00617 0.02051 0.02422 0.02757 0.07474 Eigenvalues --- 0.09980 0.11509 0.11828 0.15976 0.16051 Eigenvalues --- 0.22159 0.24198 0.26134 0.28996 0.33573 Eigenvalues --- 0.35647 0.35679 0.36106 0.40283 0.42350 Eigenvalues --- 0.57883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92548737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22602 -0.22602 Iteration 1 RMS(Cart)= 0.01799228 RMS(Int)= 0.00028189 Iteration 2 RMS(Cart)= 0.00026057 RMS(Int)= 0.00018487 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51687 -0.00127 0.00034 -0.00313 -0.00271 2.51416 R2 2.62842 -0.00010 -0.00171 -0.00082 -0.00250 2.62592 R3 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R4 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R5 2.62842 -0.00010 -0.00171 -0.00082 -0.00250 2.62592 R6 2.69396 0.00080 0.00035 0.00347 0.00376 2.69771 R7 2.06441 -0.00001 0.00126 0.00000 0.00126 2.06567 R8 2.69395 0.00080 0.00035 0.00347 0.00376 2.69771 R9 2.09029 -0.00093 0.00153 -0.00516 -0.00363 2.08666 A1 1.92608 -0.00009 0.00131 -0.00038 0.00070 1.92678 A2 2.31260 0.00005 -0.00017 0.00022 0.00016 2.31276 A3 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A4 2.31261 0.00005 -0.00017 0.00022 0.00016 2.31276 A5 1.92608 -0.00009 0.00131 -0.00038 0.00070 1.92678 A6 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A7 1.91370 0.00088 -0.00181 0.00542 0.00375 1.91745 A8 1.87651 -0.00194 0.00316 -0.00701 -0.00442 1.87210 A9 1.90690 0.00036 0.00113 0.00109 0.00236 1.90926 A10 1.91371 0.00088 -0.00180 0.00542 0.00374 1.91745 A11 1.94481 -0.00060 -0.00158 -0.00608 -0.00767 1.93715 A12 1.90690 0.00036 0.00113 0.00109 0.00235 1.90926 A13 1.80332 0.00114 0.00190 0.00959 0.01094 1.81426 A14 1.80332 0.00114 0.00190 0.00959 0.01094 1.81427 D1 3.08617 -0.00005 0.00216 0.00093 0.00317 3.08935 D2 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.08617 0.00005 -0.00216 -0.00095 -0.00319 -3.08936 D5 0.23758 -0.00001 -0.01126 -0.01386 -0.02528 0.21230 D6 -2.94989 -0.00005 -0.00945 -0.01308 -0.02263 -2.97252 D7 -0.23759 0.00001 0.01125 0.01389 0.02531 -0.21228 D8 2.94989 0.00005 0.00945 0.01310 0.02264 2.97253 D9 -2.46200 0.00013 0.01940 0.01947 0.03895 -2.42305 D10 -0.38250 0.00054 0.01809 0.02491 0.04295 -0.33954 D11 1.68510 0.00007 0.02179 0.02283 0.04454 1.72964 D12 0.38250 -0.00054 -0.01809 -0.02493 -0.04297 0.33954 D13 2.46200 -0.00013 -0.01940 -0.01948 -0.03896 2.42305 D14 -1.68509 -0.00007 -0.02179 -0.02284 -0.04455 -1.72964 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.064197 0.001800 NO RMS Displacement 0.017922 0.001200 NO Predicted change in Energy=-6.250475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972358 -0.665141 0.088205 2 6 0 -0.972248 0.665295 0.088128 3 6 0 1.141100 -0.000090 0.215901 4 8 0 0.326102 -1.149543 -0.013197 5 1 0 -1.767084 -1.393786 0.108681 6 1 0 -1.766853 1.394073 0.108519 7 1 0 1.986549 -0.000196 -0.476985 8 8 0 0.326293 1.149472 -0.013318 9 1 0 1.488653 -0.000064 1.263988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330436 0.000000 3 C 2.219302 2.219302 0.000000 4 O 1.389578 2.233745 1.427567 0.000000 5 H 1.078393 2.207261 3.226672 2.110909 0.000000 6 H 2.207260 1.078393 3.226672 3.296249 2.787859 7 H 3.084919 3.084916 1.093103 2.071999 4.046585 8 O 2.233746 1.389578 1.427566 2.299015 3.296251 9 H 2.807378 2.807381 1.104211 2.074615 3.725187 6 7 8 9 6 H 0.000000 7 H 4.046582 0.000000 8 O 2.110908 2.071998 0.000000 9 H 3.725191 1.810770 2.074615 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 -0.980676 -0.665213 0.033649 2 6 0 -0.980669 0.665223 0.033644 3 6 0 1.135533 -0.000006 0.100464 4 8 0 0.314363 -1.149509 -0.105132 5 1 0 -1.774426 -1.393921 0.076962 6 1 0 -1.774412 1.393939 0.076952 7 1 0 1.960677 -0.000008 -0.616482 8 8 0 0.314375 1.149506 -0.105128 9 1 0 1.513126 -0.000010 1.138108 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542575 8.5654407 4.5508195 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 177.7135712770 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001908 0.000007 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110471577 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000067363 0.000347664 -0.000088659 2 6 0.000066832 -0.000347370 -0.000087315 3 6 -0.000598027 -0.000000551 0.000073881 4 8 0.000177364 -0.000459533 0.000117889 5 1 0.000083555 -0.000108372 -0.000003172 6 1 0.000083625 0.000108387 -0.000002935 7 1 -0.000162092 -0.000000115 -0.000099154 8 8 0.000176707 0.000459837 0.000116812 9 1 0.000104673 0.000000053 -0.000027346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598027 RMS 0.000213200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467842 RMS 0.000148925 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.74D-05 DEPred=-6.25D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1901D+00 3.4780D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00440 0.02039 0.02423 0.02757 0.07536 Eigenvalues --- 0.09884 0.11489 0.11824 0.15979 0.16011 Eigenvalues --- 0.22232 0.24206 0.28485 0.29908 0.33625 Eigenvalues --- 0.35611 0.35647 0.35800 0.40369 0.42515 Eigenvalues --- 0.58431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.02163598D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98824 0.14229 -0.13053 Iteration 1 RMS(Cart)= 0.00470765 RMS(Int)= 0.00010242 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00010104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51416 0.00002 0.00023 -0.00053 -0.00025 2.51391 R2 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R3 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R4 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R5 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R6 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R7 2.06567 -0.00006 0.00071 -0.00062 0.00009 2.06576 R8 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R9 2.08666 0.00001 0.00093 -0.00119 -0.00026 2.08639 A1 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A2 2.31276 0.00007 -0.00010 0.00051 0.00046 2.31323 A3 2.04258 -0.00021 -0.00059 -0.00071 -0.00125 2.04134 A4 2.31276 0.00007 -0.00010 0.00051 0.00047 2.31323 A5 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A6 2.04258 -0.00021 -0.00059 -0.00071 -0.00124 2.04134 A7 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A8 1.87210 0.00047 0.00188 0.00033 0.00189 1.87399 A9 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A10 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A11 1.93715 0.00004 -0.00082 -0.00011 -0.00093 1.93621 A12 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A13 1.81426 -0.00038 0.00097 -0.00027 0.00039 1.81465 A14 1.81427 -0.00038 0.00097 -0.00027 0.00039 1.81465 D1 3.08935 0.00003 0.00121 0.00032 0.00156 3.09090 D2 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.08936 -0.00003 -0.00121 -0.00031 -0.00154 -3.09090 D5 0.21230 -0.00005 -0.00620 -0.00038 -0.00663 0.20567 D6 -2.97252 -0.00002 -0.00519 -0.00007 -0.00529 -2.97782 D7 -0.21228 0.00005 0.00620 0.00036 0.00660 -0.20568 D8 2.97253 0.00002 0.00519 0.00006 0.00528 2.97781 D9 -2.42305 0.00007 0.01075 0.00094 0.01174 -2.41132 D10 -0.33954 0.00000 0.00994 0.00056 0.01050 -0.32904 D11 1.72964 0.00018 0.01206 0.00114 0.01316 1.74280 D12 0.33954 0.00001 -0.00994 -0.00055 -0.01049 0.32904 D13 2.42305 -0.00007 -0.01075 -0.00093 -0.01173 2.41132 D14 -1.72964 -0.00018 -0.01206 -0.00113 -0.01316 -1.74280 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.015031 0.001800 NO RMS Displacement 0.004707 0.001200 NO Predicted change in Energy=-5.339504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972846 -0.665076 0.087394 2 6 0 -0.972736 0.665229 0.087323 3 6 0 1.140813 -0.000090 0.217753 4 8 0 0.325551 -1.150501 -0.006760 5 1 0 -1.767324 -1.394105 0.104690 6 1 0 -1.767093 1.394392 0.104539 7 1 0 1.981441 -0.000200 -0.481051 8 8 0 0.325740 1.150429 -0.006892 9 1 0 1.496608 -0.000059 1.262926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330305 0.000000 3 C 2.219629 2.219628 0.000000 4 O 1.389366 2.234116 1.427762 0.000000 5 H 1.078415 2.207381 3.226967 2.109950 0.000000 6 H 2.207381 1.078415 3.226967 3.296669 2.788497 7 H 3.081072 3.081072 1.093153 2.071260 4.042190 8 O 2.234116 1.389365 1.427762 2.300930 3.296668 9 H 2.814662 2.814659 1.104072 2.075330 3.733379 6 7 8 9 6 H 0.000000 7 H 4.042191 0.000000 8 O 2.109949 2.071260 0.000000 9 H 3.733376 1.810115 2.075329 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 -0.980811 -0.665153 0.032672 2 6 0 -0.980811 0.665152 0.032675 3 6 0 1.135824 0.000001 0.097332 4 8 0 0.314073 -1.150465 -0.101809 5 1 0 -1.774308 -1.394250 0.074602 6 1 0 -1.774309 1.394247 0.074608 7 1 0 1.954333 0.000001 -0.627255 8 8 0 0.314071 1.150465 -0.101812 9 1 0 1.523922 0.000003 1.130944 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9571812 8.5602056 4.5473051 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 177.6949138130 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000478 -0.000003 Ang= 0.05 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) = -267.110477509 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000132662 0.000138831 -0.000049003 2 6 -0.000133255 -0.000139019 -0.000049843 3 6 0.000042527 0.000000018 -0.000123012 4 8 0.000101611 -0.000079211 0.000126537 5 1 0.000023385 -0.000021255 0.000003243 6 1 0.000023370 0.000021230 0.000003128 7 1 0.000005568 0.000000089 -0.000051771 8 8 0.000102316 0.000079395 0.000127015 9 1 -0.000032859 -0.000000080 0.000013707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139019 RMS 0.000078715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121641 RMS 0.000040072 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.93D-06 DEPred=-5.34D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.1901D+00 9.5144D-02 Trust test= 1.11D+00 RLast= 3.17D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.02038 0.02416 0.02757 0.07842 Eigenvalues --- 0.10091 0.11505 0.11840 0.15923 0.15980 Eigenvalues --- 0.22249 0.24185 0.28564 0.28993 0.33642 Eigenvalues --- 0.35646 0.35648 0.35720 0.40392 0.44116 Eigenvalues --- 0.58287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.68901695D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96340 0.09072 -0.00675 -0.04738 Iteration 1 RMS(Cart)= 0.00255107 RMS(Int)= 0.00004987 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00004965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51391 -0.00005 -0.00007 -0.00016 -0.00021 2.51371 R2 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R3 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R4 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R5 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R6 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R7 2.06576 0.00004 0.00033 0.00004 0.00037 2.06613 R8 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R9 2.08639 0.00000 0.00013 -0.00013 0.00001 2.08640 A1 1.92763 0.00000 0.00028 0.00005 0.00027 1.92789 A2 2.31323 0.00003 -0.00004 0.00021 0.00020 2.31342 A3 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A4 2.31323 0.00003 -0.00004 0.00021 0.00019 2.31342 A5 1.92763 0.00000 0.00028 0.00005 0.00027 1.92790 A6 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A7 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A8 1.87399 0.00002 0.00035 0.00025 0.00046 1.87445 A9 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A10 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A11 1.93621 0.00004 -0.00071 0.00051 -0.00021 1.93601 A12 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A13 1.81465 0.00000 0.00098 0.00001 0.00084 1.81549 A14 1.81465 0.00000 0.00098 0.00001 0.00084 1.81549 D1 3.09090 0.00002 0.00057 0.00054 0.00112 3.09202 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.09090 -0.00002 -0.00057 -0.00054 -0.00113 -3.09202 D5 0.20567 -0.00004 -0.00349 -0.00059 -0.00410 0.20157 D6 -2.97782 -0.00002 -0.00301 -0.00014 -0.00317 -2.98098 D7 -0.20568 0.00004 0.00349 0.00061 0.00412 -0.20156 D8 2.97781 0.00002 0.00301 0.00014 0.00317 2.98099 D9 -2.41132 0.00003 0.00575 0.00061 0.00638 -2.40494 D10 -0.32904 0.00006 0.00573 0.00092 0.00665 -0.32239 D11 1.74280 0.00000 0.00650 0.00023 0.00671 1.74951 D12 0.32904 -0.00006 -0.00573 -0.00093 -0.00666 0.32238 D13 2.41132 -0.00003 -0.00575 -0.00062 -0.00639 2.40493 D14 -1.74280 0.00000 -0.00650 -0.00024 -0.00672 -1.74951 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007920 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-1.315255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973374 -0.665021 0.086935 2 6 0 -0.973264 0.665175 0.086859 3 6 0 1.141140 -0.000090 0.218445 4 8 0 0.325221 -1.150808 -0.002999 5 1 0 -1.767741 -1.394203 0.102539 6 1 0 -1.767511 1.394489 0.102381 7 1 0 1.979474 -0.000197 -0.483413 8 8 0 0.325411 1.150738 -0.003123 9 1 0 1.500799 -0.000064 1.262298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330196 0.000000 3 C 2.220495 2.220495 0.000000 4 O 1.389398 2.234263 1.427904 0.000000 5 H 1.078410 2.207369 3.227781 2.109708 0.000000 6 H 2.207368 1.078410 3.227782 3.296842 2.788692 7 H 3.080032 3.080032 1.093347 2.071534 4.040818 8 O 2.234264 1.389398 1.427905 2.301545 3.296843 9 H 2.818719 2.818721 1.104076 2.075372 3.737916 6 7 8 9 6 H 0.000000 7 H 4.040817 0.000000 8 O 2.109709 2.071534 0.000000 9 H 3.737919 1.810149 2.075373 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981142 -0.665098 0.032024 2 6 0 -0.981141 0.665098 0.032022 3 6 0 1.136461 -0.000001 0.095310 4 8 0 0.313917 -1.150773 -0.099771 5 1 0 -1.774533 -1.394346 0.073197 6 1 0 -1.774533 1.394346 0.073192 7 1 0 1.951723 0.000000 -0.633220 8 8 0 0.313918 1.150773 -0.099769 9 1 0 1.529597 -0.000002 1.127021 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542870 8.5600464 4.5448503 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 177.6754270039 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000242 0.000001 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) = -267.110478837 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 -0.000056104 0.000053006 -0.000019951 2 6 -0.000056322 -0.000053038 -0.000019325 3 6 0.000047263 -0.000000106 0.000006522 4 8 0.000047146 -0.000010166 0.000038048 5 1 0.000012130 -0.000005754 -0.000000041 6 1 0.000012183 0.000005831 0.000000060 7 1 -0.000039634 -0.000000045 -0.000002675 8 8 0.000047055 0.000010196 0.000037653 9 1 -0.000013717 0.000000076 -0.000040291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056322 RMS 0.000031182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046704 RMS 0.000017365 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.33D-06 DEPred=-1.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.1901D+00 5.3611D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.02037 0.02415 0.02757 0.08124 Eigenvalues --- 0.10095 0.11509 0.11845 0.15863 0.15981 Eigenvalues --- 0.22260 0.24152 0.28743 0.29675 0.33651 Eigenvalues --- 0.35549 0.35647 0.35736 0.40405 0.42689 Eigenvalues --- 0.58067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.87724857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40554 -0.24967 -0.13165 -0.03030 0.00610 Iteration 1 RMS(Cart)= 0.00205477 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51371 -0.00003 -0.00020 0.00003 -0.00017 2.51354 R2 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R3 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03787 R4 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03788 R5 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R6 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R7 2.06613 -0.00003 0.00016 -0.00010 0.00006 2.06618 R8 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R9 2.08640 -0.00004 -0.00017 -0.00007 -0.00024 2.08616 A1 1.92789 0.00000 0.00022 -0.00006 0.00016 1.92806 A2 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A3 2.04092 -0.00001 -0.00035 0.00006 -0.00029 2.04062 A4 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A5 1.92790 0.00000 0.00022 -0.00006 0.00016 1.92805 A6 2.04092 -0.00001 -0.00035 0.00006 -0.00030 2.04062 A7 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A8 1.87445 0.00000 0.00029 -0.00004 0.00024 1.87469 A9 1.91005 0.00000 0.00012 0.00006 0.00018 1.91023 A10 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A11 1.93601 0.00001 -0.00037 0.00019 -0.00018 1.93582 A12 1.91005 0.00000 0.00012 0.00005 0.00018 1.91023 A13 1.81549 0.00001 0.00061 0.00009 0.00070 1.81619 A14 1.81549 0.00001 0.00061 0.00009 0.00070 1.81619 D1 3.09202 0.00001 0.00071 0.00003 0.00074 3.09276 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.09202 0.00000 -0.00072 -0.00001 -0.00073 -3.09276 D5 0.20157 -0.00001 -0.00301 -0.00006 -0.00307 0.19850 D6 -2.98098 -0.00001 -0.00240 -0.00004 -0.00244 -2.98342 D7 -0.20156 0.00001 0.00301 0.00004 0.00305 -0.19851 D8 2.98099 0.00001 0.00240 0.00003 0.00244 2.98342 D9 -2.40494 0.00002 0.00484 0.00034 0.00518 -2.39976 D10 -0.32239 0.00002 0.00489 0.00008 0.00497 -0.31742 D11 1.74951 0.00001 0.00526 0.00016 0.00542 1.75493 D12 0.32238 -0.00002 -0.00489 -0.00007 -0.00496 0.31742 D13 2.40493 -0.00002 -0.00484 -0.00033 -0.00517 2.39976 D14 -1.74951 -0.00001 -0.00527 -0.00015 -0.00541 -1.75493 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-3.104354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973780 -0.664977 0.086588 2 6 0 -0.973670 0.665131 0.086517 3 6 0 1.141388 -0.000091 0.219148 4 8 0 0.324965 -1.150974 -0.000073 5 1 0 -1.768044 -1.394280 0.100779 6 1 0 -1.767813 1.394567 0.100629 7 1 0 1.977663 -0.000200 -0.485207 8 8 0 0.325155 1.150903 -0.000205 9 1 0 1.504287 -0.000060 1.261746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330109 0.000000 3 C 2.221167 2.221167 0.000000 4 O 1.389403 2.234321 1.427984 0.000000 5 H 1.078397 2.207354 3.228401 2.109516 0.000000 6 H 2.207354 1.078397 3.228401 3.296914 2.788847 7 H 3.078943 3.078944 1.093376 2.071484 4.039451 8 O 2.234320 1.389403 1.427984 2.301877 3.296914 9 H 2.822043 2.822041 1.103950 2.075474 3.741637 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 2.109516 2.071484 0.000000 9 H 3.741634 1.809953 2.075473 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 -0.981394 -0.665055 0.031557 2 6 0 -0.981395 0.665053 0.031560 3 6 0 1.136956 0.000001 0.093821 4 8 0 0.313796 -1.150939 -0.098227 5 1 0 -1.774689 -1.394425 0.072081 6 1 0 -1.774691 1.394422 0.072087 7 1 0 1.949372 0.000001 -0.637925 8 8 0 0.313793 1.150939 -0.098230 9 1 0 1.534288 0.000004 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520641 8.5606273 4.5431932 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 177.6644289806 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000202 -0.000001 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) = -267.110479150 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004284 -0.000005021 -0.000001016 2 6 -0.000004551 0.000004910 -0.000001883 3 6 -0.000004210 0.000000231 -0.000013241 4 8 0.000007755 -0.000001309 0.000008183 5 1 -0.000000462 0.000000461 0.000000633 6 1 -0.000000461 -0.000000503 0.000000496 7 1 0.000004808 0.000000060 -0.000002138 8 8 0.000008243 0.000001292 0.000008722 9 1 -0.000006836 -0.000000121 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013241 RMS 0.000004856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006051 RMS 0.000003104 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.13D-07 DEPred=-3.10D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.40D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.02036 0.02413 0.02757 0.08196 Eigenvalues --- 0.10059 0.11511 0.11848 0.15852 0.15981 Eigenvalues --- 0.22268 0.24090 0.28639 0.29688 0.33658 Eigenvalues --- 0.34973 0.35647 0.35729 0.40415 0.41322 Eigenvalues --- 0.58014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96706 0.11782 -0.09520 0.00810 0.00222 Iteration 1 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R2 2.62559 0.00000 0.00001 -0.00001 0.00001 2.62560 R3 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R4 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62559 0.00001 0.00001 0.00000 0.00001 2.62560 R6 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R7 2.06618 0.00001 0.00003 0.00000 0.00002 2.06620 R8 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R9 2.08616 0.00000 0.00002 -0.00003 -0.00001 2.08615 A1 1.92806 0.00000 0.00001 0.00000 0.00001 1.92806 A2 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A3 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A4 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A5 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A6 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A7 1.91592 0.00000 0.00001 0.00001 0.00002 1.91595 A8 1.87469 0.00001 0.00002 0.00001 0.00003 1.87472 A9 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91018 A10 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A11 1.93582 0.00000 0.00002 -0.00001 0.00001 1.93583 A12 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91018 A13 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 A14 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 D1 3.09276 0.00000 0.00005 0.00000 0.00005 3.09281 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.09276 0.00000 -0.00005 -0.00001 -0.00006 -3.09281 D5 0.19850 0.00000 -0.00012 0.00000 -0.00012 0.19838 D6 -2.98342 0.00000 -0.00008 0.00000 -0.00009 -2.98351 D7 -0.19851 0.00000 0.00013 0.00002 0.00014 -0.19837 D8 2.98342 0.00000 0.00008 0.00001 0.00009 2.98351 D9 -2.39976 0.00000 0.00016 -0.00002 0.00015 -2.39961 D10 -0.31742 0.00000 0.00020 0.00001 0.00021 -0.31721 D11 1.75493 0.00000 0.00016 -0.00001 0.00015 1.75508 D12 0.31742 0.00000 -0.00020 -0.00002 -0.00021 0.31721 D13 2.39976 0.00000 -0.00016 0.00001 -0.00015 2.39961 D14 -1.75493 0.00000 -0.00016 0.00000 -0.00016 -1.75508 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.495060D-09 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) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.428 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.428 -DE/DX = 0.0 ! ! R9 R(3,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4694 -DE/DX = 0.0 ! ! A2 A(2,1,5) 132.5587 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.919 -DE/DX = 0.0 ! ! A4 A(1,2,6) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4694 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.919 -DE/DX = 0.0 ! ! A7 A(4,3,7) 109.7742 -DE/DX = 0.0 ! ! A8 A(4,3,8) 107.4117 -DE/DX = 0.0 ! ! A9 A(4,3,9) 109.4481 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7742 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.9143 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.448 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.06 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 177.2023 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -177.202 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 11.3732 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) -170.9376 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) -11.3738 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) 170.9374 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -137.496 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) -18.1868 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 100.55 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) 18.187 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) 137.4962 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -100.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973780 -0.664977 0.086588 2 6 0 -0.973670 0.665131 0.086517 3 6 0 1.141388 -0.000091 0.219148 4 8 0 0.324965 -1.150974 -0.000073 5 1 0 -1.768044 -1.394280 0.100779 6 1 0 -1.767813 1.394567 0.100629 7 1 0 1.977663 -0.000200 -0.485207 8 8 0 0.325155 1.150903 -0.000205 9 1 0 1.504287 -0.000060 1.261746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330109 0.000000 3 C 2.221167 2.221167 0.000000 4 O 1.389403 2.234321 1.427984 0.000000 5 H 1.078397 2.207354 3.228401 2.109516 0.000000 6 H 2.207354 1.078397 3.228401 3.296914 2.788847 7 H 3.078943 3.078944 1.093376 2.071484 4.039451 8 O 2.234320 1.389403 1.427984 2.301877 3.296914 9 H 2.822043 2.822041 1.103950 2.075474 3.741637 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 2.109516 2.071484 0.000000 9 H 3.741634 1.809953 2.075473 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 -0.981394 -0.665055 0.031557 2 6 0 -0.981395 0.665053 0.031560 3 6 0 1.136956 0.000001 0.093821 4 8 0 0.313796 -1.150939 -0.098227 5 1 0 -1.774689 -1.394425 0.072081 6 1 0 -1.774691 1.394422 0.072087 7 1 0 1.949372 0.000001 -0.637925 8 8 0 0.313793 1.150939 -0.098230 9 1 0 1.534288 0.000004 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520641 8.5606273 4.5431932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824606 0.629360 -0.060699 0.249820 0.372554 -0.041800 2 C 0.629360 4.824607 -0.060699 -0.046102 -0.041800 0.372554 3 C -0.060699 -0.060699 4.655110 0.264420 0.006379 0.006379 4 O 0.249820 -0.046102 0.264420 8.165783 -0.034818 0.002674 5 H 0.372554 -0.041800 0.006379 -0.034818 0.529479 0.000924 6 H -0.041800 0.372554 0.006379 0.002674 0.000924 0.529479 7 H 0.004577 0.004577 0.370653 -0.032262 -0.000197 -0.000197 8 O -0.046102 0.249820 0.264420 -0.042693 0.002674 -0.034818 9 H 0.007491 0.007491 0.352117 -0.054131 -0.000051 -0.000051 7 8 9 1 C 0.004577 -0.046102 0.007491 2 C 0.004577 0.249820 0.007491 3 C 0.370653 0.264420 0.352117 4 O -0.032262 -0.042693 -0.054131 5 H -0.000197 0.002674 -0.000051 6 H -0.000197 -0.034818 -0.000051 7 H 0.593375 -0.032262 -0.067026 8 O -0.032262 8.165783 -0.054131 9 H -0.067026 -0.054131 0.673690 Mulliken charges: 1 1 C 0.060193 2 C 0.060192 3 C 0.201920 4 O -0.472691 5 H 0.164857 6 H 0.164857 7 H 0.158762 8 O -0.472691 9 H 0.134601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225050 2 C 0.225049 3 C 0.495283 4 O -0.472691 8 O -0.472691 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644289806D+02 E-N=-9.803345608805D+02 KE= 2.647884100171D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d)|C3H4O2|WLT113|21-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G( d)_opt||0,1|C,-0.9737795933,-0.6649774595,0.0865879765|C,-0.9736695412 ,0.6651311927,0.0865168523|C,1.1413884912,-0.0000905075,0.2191483585|O ,0.3249654711,-1.1509742116,-0.000073214|H,-1.7680440671,-1.3942802369 ,0.1007793726|H,-1.7678134324,1.3945669288,0.1006290774|H,1.9776629367 ,-0.00019996,-0.4852070941|O,0.3251552828,1.1509032664,-0.0002047587|H ,1.5042874522,-0.0000600124,1.2617464295||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-267.1104792|RMSD=6.526e-009|RMSF=4.856e-006|Dipole=-0.23889 09,0.0000269,0.1446721|Quadrupole=3.5473837,-2.2563338,-1.2910499,-0.0 004735,0.0864731,0.0000579|PG=C01 [X(C3H4O2)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:05:53 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" ------------------------------------------------------------------ WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt ------------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9737795933,-0.6649774595,0.0865879765 C,0,-0.9736695412,0.6651311927,0.0865168523 C,0,1.1413884912,-0.0000905075,0.2191483585 O,0,0.3249654711,-1.1509742116,-0.000073214 H,0,-1.7680440671,-1.3942802369,0.1007793726 H,0,-1.7678134324,1.3945669288,0.1006290774 H,0,1.9776629367,-0.00019996,-0.4852070941 O,0,0.3251552828,1.1509032664,-0.0002047587 H,0,1.5042874522,-0.0000600124,1.2617464295 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) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.428 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.428 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.4694 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 132.5587 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.919 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 132.5587 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.4694 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 116.919 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 109.7742 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 107.4117 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 109.4481 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 109.7742 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 110.9143 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 109.448 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 104.0601 calculate D2E/DX2 analytically ! ! A14 A(2,8,3) 104.06 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 177.2023 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -177.202 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 11.3732 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,3) -170.9376 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) -11.3738 calculate D2E/DX2 analytically ! ! D8 D(6,2,8,3) 170.9374 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -137.496 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,1) -18.1868 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 100.55 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,2) 18.187 calculate D2E/DX2 analytically ! ! D13 D(7,3,8,2) 137.4962 calculate D2E/DX2 analytically ! ! D14 D(9,3,8,2) -100.5499 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 -0.973780 -0.664977 0.086588 2 6 0 -0.973670 0.665131 0.086517 3 6 0 1.141388 -0.000091 0.219148 4 8 0 0.324965 -1.150974 -0.000073 5 1 0 -1.768044 -1.394280 0.100779 6 1 0 -1.767813 1.394567 0.100629 7 1 0 1.977663 -0.000200 -0.485207 8 8 0 0.325155 1.150903 -0.000205 9 1 0 1.504287 -0.000060 1.261746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330109 0.000000 3 C 2.221167 2.221167 0.000000 4 O 1.389403 2.234321 1.427984 0.000000 5 H 1.078397 2.207354 3.228401 2.109516 0.000000 6 H 2.207354 1.078397 3.228401 3.296914 2.788847 7 H 3.078943 3.078944 1.093376 2.071484 4.039451 8 O 2.234320 1.389403 1.427984 2.301877 3.296914 9 H 2.822043 2.822041 1.103950 2.075474 3.741637 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 2.109516 2.071484 0.000000 9 H 3.741634 1.809953 2.075473 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 -0.981394 -0.665055 0.031557 2 6 0 -0.981395 0.665053 0.031560 3 6 0 1.136956 0.000001 0.093821 4 8 0 0.313796 -1.150939 -0.098227 5 1 0 -1.774689 -1.394425 0.072081 6 1 0 -1.774691 1.394422 0.072087 7 1 0 1.949372 0.000001 -0.637925 8 8 0 0.313793 1.150939 -0.098230 9 1 0 1.534288 0.000004 1.123789 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520641 8.5606273 4.5431932 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 177.6644289806 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G(d)_opt.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) = -267.110479150 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 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= 3.73D-13 1.13D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 3.31D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824607 0.629360 -0.060699 0.249820 0.372554 -0.041800 2 C 0.629360 4.824606 -0.060699 -0.046102 -0.041800 0.372554 3 C -0.060699 -0.060699 4.655110 0.264420 0.006379 0.006379 4 O 0.249820 -0.046102 0.264420 8.165784 -0.034818 0.002674 5 H 0.372554 -0.041800 0.006379 -0.034818 0.529479 0.000924 6 H -0.041800 0.372554 0.006379 0.002674 0.000924 0.529479 7 H 0.004577 0.004577 0.370653 -0.032262 -0.000197 -0.000197 8 O -0.046102 0.249820 0.264421 -0.042693 0.002674 -0.034818 9 H 0.007491 0.007491 0.352117 -0.054131 -0.000051 -0.000051 7 8 9 1 C 0.004577 -0.046102 0.007491 2 C 0.004577 0.249820 0.007491 3 C 0.370653 0.264421 0.352117 4 O -0.032262 -0.042693 -0.054131 5 H -0.000197 0.002674 -0.000051 6 H -0.000197 -0.034818 -0.000051 7 H 0.593375 -0.032262 -0.067026 8 O -0.032262 8.165783 -0.054131 9 H -0.067026 -0.054131 0.673690 Mulliken charges: 1 1 C 0.060192 2 C 0.060193 3 C 0.201920 4 O -0.472691 5 H 0.164857 6 H 0.164857 7 H 0.158762 8 O -0.472691 9 H 0.134601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225050 2 C 0.225050 3 C 0.495283 4 O -0.472691 8 O -0.472691 APT charges: 1 1 C 0.237571 2 C 0.237571 3 C 0.770034 4 O -0.633407 5 H 0.082462 6 H 0.082462 7 H -0.046116 8 O -0.633406 9 H -0.097170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320033 2 C 0.320033 3 C 0.626748 4 O -0.633407 8 O -0.633406 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5946 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6538 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644289806D+02 E-N=-9.803345597568D+02 KE= 2.647884096466D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.277 -0.489 0.000 30.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 0.0007 0.0011 1.6128 5.3625 6.2574 Low frequencies --- 152.6179 509.6674 715.4944 Diagonal vibrational polarizability: 4.9484992 3.8899780 16.5778762 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.6178 509.6674 715.4944 Red. masses -- 2.6202 4.5514 1.4441 Frc consts -- 0.0360 0.6966 0.4356 IR Inten -- 11.3019 0.1349 44.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 2 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 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.09 -0.02 5 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 7 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 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 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 -0.01 4 5 6 A A A Frequencies -- 724.7292 780.2698 885.4645 Red. masses -- 3.6427 1.2719 8.1836 Frc consts -- 1.1273 0.4562 3.7804 IR Inten -- 13.0468 0.2019 15.8724 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 0.13 0.00 0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 4 8 0.01 0.26 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 5 1 0.13 -0.22 0.53 0.06 -0.01 0.70 0.20 0.34 -0.16 6 1 0.13 0.22 0.53 -0.06 -0.01 -0.70 -0.20 0.34 0.16 7 1 0.08 0.00 -0.04 0.00 0.01 0.00 0.00 0.24 0.00 8 8 0.01 -0.26 0.00 -0.01 0.00 0.01 -0.28 -0.18 0.00 9 1 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 943.9600 1008.9152 1023.8427 Red. masses -- 3.4676 4.6313 5.4006 Frc consts -- 1.8205 2.7776 3.3355 IR Inten -- 90.8676 15.8305 15.8747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 2 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 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 5 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 6 1 0.33 0.32 -0.10 -0.50 -0.16 -0.01 -0.32 -0.08 -0.01 7 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 8 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 9 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 10 11 12 A A A Frequencies -- 1121.0464 1167.2057 1205.5275 Red. masses -- 1.7688 1.5617 2.3232 Frc consts -- 1.3097 1.2535 1.9893 IR Inten -- 34.1600 14.4593 171.1795 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 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 5 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 6 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 13 14 15 A A A Frequencies -- 1220.6207 1315.5651 1466.7252 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7432 2.4711 8.3140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.08 -0.06 -0.01 -0.06 0.04 0.01 2 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 8 -0.01 0.01 0.03 0.02 0.04 0.01 0.05 -0.02 0.00 5 1 0.06 -0.10 0.00 -0.40 0.46 0.04 0.12 -0.17 -0.01 6 1 -0.06 -0.10 0.00 0.40 0.46 -0.04 -0.12 -0.17 0.01 7 1 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 -0.62 0.00 8 8 0.01 0.01 -0.03 -0.02 0.04 -0.01 -0.05 -0.02 0.00 9 1 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 -0.71 0.00 16 17 18 A A A Frequencies -- 1567.4275 1702.6839 2973.7642 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9333 5.5879 IR Inten -- 7.2734 29.6363 125.8517 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 8 0.01 0.01 0.00 0.03 -0.04 -0.01 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 -0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 7 1 -0.45 0.00 -0.54 -0.07 0.00 -0.03 -0.11 0.00 0.13 8 8 0.01 -0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 9 1 -0.65 0.00 0.27 -0.04 0.00 0.00 -0.33 0.00 -0.92 19 20 21 A A A Frequencies -- 3115.3529 3300.8448 3326.2106 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9878 7.2551 IR Inten -- 50.2907 1.4521 1.6060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 2 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 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 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60057 210.81880 397.24069 X 0.00000 0.99999 0.00426 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95206 8.56063 4.54319 Zero-point vibrational energy 180803.2 (Joules/Mol) 43.21300 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.58 733.30 1029.44 1042.72 1122.63 (Kelvin) 1273.98 1358.15 1451.60 1473.08 1612.93 1679.35 1734.48 1756.20 1892.80 2110.29 2255.18 2449.78 4278.58 4482.29 4749.17 4785.67 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571251D-19 -19.243173 -44.309044 Total V=0 0.270483D+13 12.432140 28.626061 Vib (Bot) 0.511220D-31 -31.291392 -72.051093 Vib (Bot) 1 0.132759D+01 0.123065 0.283369 Vib (Bot) 2 0.319694D+00 -0.495265 -1.140390 Vib (V=0) 0.242059D+01 0.383921 0.884012 Vib (V=0) 1 0.191863D+01 0.282991 0.651611 Vib (V=0) 2 0.109347D+01 0.038806 0.089354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465129D+05 4.667574 10.747486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004380 -0.000004952 -0.000001006 2 6 -0.000004451 0.000004986 -0.000001893 3 6 -0.000004229 0.000000329 -0.000013240 4 8 0.000007860 -0.000001357 0.000008175 5 1 -0.000000484 0.000000424 0.000000632 6 1 -0.000000446 -0.000000537 0.000000495 7 1 0.000004809 0.000000043 -0.000002136 8 8 0.000008157 0.000001208 0.000008734 9 1 -0.000006837 -0.000000144 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013240 RMS 0.000004857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006069 RMS 0.000003105 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26676 0.29227 0.32175 Eigenvalues --- 0.34982 0.37904 0.38482 0.38965 0.42465 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 72.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R2 2.62559 0.00000 0.00000 0.00001 0.00001 2.62560 R3 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R4 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R5 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 R6 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R7 2.06618 0.00001 0.00000 0.00002 0.00002 2.06620 R8 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R9 2.08616 0.00000 0.00000 -0.00001 -0.00001 2.08616 A1 1.92806 0.00000 0.00000 0.00001 0.00001 1.92806 A2 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A3 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A4 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A5 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A6 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A7 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A8 1.87469 0.00001 0.00000 0.00003 0.00003 1.87472 A9 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A10 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A11 1.93582 0.00000 0.00000 0.00001 0.00001 1.93583 A12 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A13 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A14 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 D1 3.09276 0.00000 0.00000 0.00005 0.00005 3.09281 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.09276 0.00000 0.00000 -0.00005 -0.00005 -3.09281 D5 0.19850 0.00000 0.00000 -0.00012 -0.00012 0.19838 D6 -2.98342 0.00000 0.00000 -0.00008 -0.00008 -2.98351 D7 -0.19851 0.00000 0.00000 0.00013 0.00013 -0.19838 D8 2.98342 0.00000 0.00000 0.00009 0.00009 2.98351 D9 -2.39976 0.00000 0.00000 0.00014 0.00014 -2.39962 D10 -0.31742 0.00000 0.00000 0.00019 0.00019 -0.31723 D11 1.75493 0.00000 0.00000 0.00014 0.00014 1.75507 D12 0.31742 0.00000 0.00000 -0.00020 -0.00020 0.31723 D13 2.39976 0.00000 0.00000 -0.00014 -0.00014 2.39962 D14 -1.75493 0.00000 0.00000 -0.00014 -0.00014 -1.75507 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.294315D-09 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) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0784 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.428 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,8) 1.428 -DE/DX = 0.0 ! ! R9 R(3,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.4694 -DE/DX = 0.0 ! ! A2 A(2,1,5) 132.5587 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.919 -DE/DX = 0.0 ! ! A4 A(1,2,6) 132.5587 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4694 -DE/DX = 0.0 ! ! A6 A(6,2,8) 116.919 -DE/DX = 0.0 ! ! A7 A(4,3,7) 109.7742 -DE/DX = 0.0 ! ! A8 A(4,3,8) 107.4117 -DE/DX = 0.0 ! ! A9 A(4,3,9) 109.4481 -DE/DX = 0.0 ! ! A10 A(7,3,8) 109.7742 -DE/DX = 0.0 ! ! A11 A(7,3,9) 110.9143 -DE/DX = 0.0 ! ! A12 A(8,3,9) 109.448 -DE/DX = 0.0 ! ! A13 A(1,4,3) 104.0601 -DE/DX = 0.0 ! ! A14 A(2,8,3) 104.06 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 177.2023 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -177.202 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 11.3732 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) -170.9376 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) -11.3738 -DE/DX = 0.0 ! ! D8 D(6,2,8,3) 170.9374 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -137.496 -DE/DX = 0.0 ! ! D10 D(8,3,4,1) -18.1868 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 100.55 -DE/DX = 0.0 ! ! D12 D(4,3,8,2) 18.187 -DE/DX = 0.0 ! ! D13 D(7,3,8,2) 137.4962 -DE/DX = 0.0 ! ! D14 D(9,3,8,2) -100.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d)|C3H4O2|WLT113|21-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||WLT_exercise 2_dioxole reactant_symmetry broken_B3LYP_6-31G (d)_opt||0,1|C,-0.9737795933,-0.6649774595,0.0865879765|C,-0.973669541 2,0.6651311927,0.0865168523|C,1.1413884912,-0.0000905075,0.2191483585| O,0.3249654711,-1.1509742116,-0.000073214|H,-1.7680440671,-1.394280236 9,0.1007793726|H,-1.7678134324,1.3945669288,0.1006290774|H,1.977662936 7,-0.00019996,-0.4852070941|O,0.3251552828,1.1509032664,-0.0002047587| H,1.5042874522,-0.0000600124,1.2617464295||Version=EM64W-G09RevD.01|St ate=1-A|HF=-267.1104792|RMSD=5.800e-009|RMSF=4.857e-006|ZeroPoint=0.06 88643|Thermal=0.0731144|Dipole=-0.2388908,0.0000293,0.1446719|DipoleDe 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000060,0.00626153,-0.00000335,0.02793731,-0.01009627,0.02577501,0.0000 0274,0.06338840,-0.00104576,0.00173272,-0.00084689,-0.00104512,-0.0017 3231,-0.00084720,-0.05792166,-0.00000854,-0.27508211,-0.00582350,-0.01 281726,0.00431270,-0.00010395,-0.00005233,-0.00029257,-0.00010401,0.00 005228,-0.00029263,-0.00505072,-0.00000104,-0.01934613,-0.00582461,0.0 1281987,0.00430821,0.07691933,0.00000661,0.28808662||0.00000438,0.0000 0495,0.00000101,0.00000445,-0.00000499,0.00000189,0.00000423,-0.000000 33,0.00001324,-0.00000786,0.00000136,-0.00000818,0.00000048,-0.0000004 2,-0.00000063,0.00000045,0.00000054,-0.00000050,-0.00000481,-0.0000000 4,0.00000214,-0.00000816,-0.00000121,-0.00000873,0.00000684,0.00000014 ,-0.00000024|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:06:44 2017.