Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10596. 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 06-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2 \Dioxane B3LYP-6-31G(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00499 -0.67345 0.00022 C 1.00608 0.67211 -0.00001 H 1.73702 -1.45166 -0.00066 H 1.73993 1.44855 0.00038 O -0.30673 1.1669 -0.00018 O -0.30849 -1.16646 -0.00011 C -1.18331 0.00084 0.00013 H -1.76116 0.00127 -0.93291 H -1.76064 0.00132 0.9335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0684 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.403 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4588 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 136.7048 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.6198 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 112.6754 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 136.6613 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 110.6046 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 112.734 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 106.283 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 106.2755 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 106.2171 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.4148 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 108.4173 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.4168 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.4188 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.4904 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.1201 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9171 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.9774 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0145 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0295 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -179.9571 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) 0.0068 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.9656 calculate D2E/DX2 analytically ! ! D9 D(2,5,7,6) -0.0242 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -116.3588 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 116.3139 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.0324 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 116.3656 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -116.3048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004991 -0.673451 0.000219 2 6 0 1.006079 0.672114 -0.000011 3 1 0 1.737024 -1.451656 -0.000662 4 1 0 1.739928 1.448545 0.000378 5 8 0 -0.306726 1.166898 -0.000179 6 8 0 -0.308492 -1.166462 -0.000113 7 6 0 -1.183305 0.000844 0.000131 8 1 0 -1.761159 0.001269 -0.932912 9 1 0 -1.760636 0.001315 0.933497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345565 0.000000 3 H 1.068399 2.246037 0.000000 4 H 2.245662 1.068354 2.900203 0.000000 5 O 2.259975 1.402950 3.321707 2.065942 0.000000 6 O 1.402960 2.260190 2.065302 3.321790 2.333361 7 C 2.289828 2.289979 3.261607 3.262074 1.458792 8 H 2.996259 2.996322 3.900944 3.901698 2.084240 9 H 2.995832 2.996017 3.900949 3.901171 2.084272 6 7 8 9 6 O 0.000000 7 C 1.458733 0.000000 8 H 2.084215 1.097490 0.000000 9 H 2.084239 1.097490 1.866409 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004992 0.673450 0.000219 2 6 0 -1.006078 -0.672115 -0.000011 3 1 0 -1.737026 1.451654 -0.000662 4 1 0 -1.739926 -1.448548 0.000378 5 8 0 0.306728 -1.166897 -0.000179 6 8 0 0.308490 1.166463 -0.000113 7 6 0 1.183305 -0.000842 0.000131 8 1 0 1.761159 -0.001266 -0.932912 9 1 0 1.760636 -0.001312 0.933497 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844977 8.3672178 4.3914544 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3471340540 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= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106624502 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 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 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= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.01D-01 1.36D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.19D-02 8.59D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 3.14D-04 3.57D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.44D-06 3.82D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 7.49D-09 1.81D-05. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 9.82D-12 6.05D-07. 4 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 5.61D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 148 with 24 vectors. 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 -- -19.17361 -19.17361 -10.29571 -10.23693 -10.23613 Alpha occ. eigenvalues -- -1.09069 -1.00138 -0.76507 -0.64610 -0.61212 Alpha occ. eigenvalues -- -0.53387 -0.50154 -0.44685 -0.43640 -0.38900 Alpha occ. eigenvalues -- -0.35565 -0.34933 -0.34076 -0.19198 Alpha virt. eigenvalues -- 0.03767 0.10292 0.11415 0.12118 0.14659 Alpha virt. eigenvalues -- 0.15791 0.16654 0.17925 0.32457 0.38299 Alpha virt. eigenvalues -- 0.48025 0.51546 0.52298 0.53604 0.58377 Alpha virt. eigenvalues -- 0.59640 0.62277 0.68280 0.73444 0.81358 Alpha virt. eigenvalues -- 0.82007 0.83614 0.87416 0.89749 0.96951 Alpha virt. eigenvalues -- 0.98991 1.02680 1.05115 1.06928 1.14509 Alpha virt. eigenvalues -- 1.20201 1.36134 1.39302 1.41131 1.45093 Alpha virt. eigenvalues -- 1.53335 1.57860 1.67357 1.71420 1.86901 Alpha virt. eigenvalues -- 1.90637 1.90901 1.93906 1.99402 2.03628 Alpha virt. eigenvalues -- 2.17792 2.17837 2.18708 2.21488 2.34538 Alpha virt. eigenvalues -- 2.38409 2.52184 2.52890 2.67727 2.70591 Alpha virt. eigenvalues -- 2.73193 2.82451 2.87564 3.08710 3.91599 Alpha virt. eigenvalues -- 3.97617 4.13492 4.29652 4.34972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821828 0.621729 0.373799 -0.039743 -0.041499 0.246147 2 C 0.621729 4.821885 -0.039732 0.373807 0.246068 -0.041507 3 H 0.373799 -0.039732 0.528737 0.000581 0.002623 -0.037323 4 H -0.039743 0.373807 0.000581 0.528667 -0.037277 0.002620 5 O -0.041499 0.246068 0.002623 -0.037277 8.187987 -0.038930 6 O 0.246147 -0.041507 -0.037323 0.002620 -0.038930 8.187916 7 C -0.055744 -0.055738 0.006297 0.006289 0.253352 0.253335 8 H 0.005035 0.005009 -0.000176 -0.000177 -0.041498 -0.041504 9 H 0.005013 0.005035 -0.000177 -0.000176 -0.041532 -0.041529 7 8 9 1 C -0.055744 0.005035 0.005013 2 C -0.055738 0.005009 0.005035 3 H 0.006297 -0.000176 -0.000177 4 H 0.006289 -0.000177 -0.000176 5 O 0.253352 -0.041498 -0.041532 6 O 0.253335 -0.041504 -0.041529 7 C 4.663821 0.360201 0.360174 8 H 0.360201 0.617746 -0.061070 9 H 0.360174 -0.061070 0.617854 Mulliken charges: 1 1 C 0.063437 2 C 0.063445 3 H 0.165371 4 H 0.165408 5 O -0.489294 6 O -0.489224 7 C 0.208014 8 H 0.156434 9 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228808 2 C 0.228853 5 O -0.489294 6 O -0.489224 7 C 0.520857 APT charges: 1 1 C -0.381462 2 C -0.381384 3 H 0.555953 4 H 0.556120 5 O -0.381945 6 O -0.381698 7 C -0.432358 8 H 0.423436 9 H 0.423339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174491 2 C 0.174735 5 O -0.381945 6 O -0.381698 7 C 0.414417 Electronic spatial extent (au): = 302.8115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4472 Y= 0.0005 Z= 0.0002 Tot= 0.4472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0985 YY= -30.8897 ZZ= -29.3186 XY= -0.0049 XZ= 0.0008 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6704 YY= -3.1208 ZZ= -1.5496 XY= -0.0049 XZ= 0.0008 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4923 YYY= 0.0183 ZZZ= -0.0018 XYY= -6.8269 XXY= -0.0147 XXZ= -0.0027 XZZ= 3.9318 YZZ= -0.0027 YYZ= -0.0007 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4005 YYYY= -158.7289 ZZZZ= -33.6628 XXXY= 0.0260 XXXZ= -0.0007 YYYX= -0.0186 YYYZ= -0.0047 ZZZX= 0.0014 ZZZY= -0.0011 XXYY= -47.7152 XXZZ= -36.4955 YYZZ= -32.9714 XXYZ= -0.0059 YYXZ= 0.0022 ZZXY= 0.0011 N-N= 1.753471340540D+02 E-N=-9.756970070524D+02 KE= 2.646214840897D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.189 0.018 72.166 0.000 0.012 30.194 Calling FoFJK, ICntrl= 100147 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 -0.019681702 0.017674801 -0.000059170 2 6 -0.019732361 -0.017821537 0.000027088 3 1 0.009990240 -0.000428323 0.000029165 4 1 0.009938221 0.000493355 -0.000010441 5 8 -0.002182783 -0.012628021 0.000013248 6 8 -0.002176337 0.012710568 0.000008035 7 6 0.034774648 -0.000014571 -0.000021334 8 1 -0.005463546 0.000006298 0.005641302 9 1 -0.005466381 0.000007428 -0.005627892 ------------------------------------------------------------------- Cartesian Forces: Max 0.034774648 RMS 0.011002995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020495665 RMS 0.006524651 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00111 0.01046 0.02232 0.03155 0.07885 Eigenvalues --- 0.08187 0.10257 0.10641 0.10940 0.11442 Eigenvalues --- 0.19540 0.23860 0.24304 0.27716 0.32674 Eigenvalues --- 0.34074 0.35966 0.39176 0.40913 0.41155 Eigenvalues --- 0.53914 RFO step: Lambda=-7.03182714D-03 EMin=-1.10722081D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08480662 RMS(Int)= 0.03047179 Iteration 2 RMS(Cart)= 0.02823007 RMS(Int)= 0.00417866 Iteration 3 RMS(Cart)= 0.00082506 RMS(Int)= 0.00409816 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00409816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54275 -0.02050 0.00000 -0.03367 -0.03199 2.51076 R2 2.01898 0.00716 0.00000 0.01755 0.01755 2.03653 R3 2.65121 -0.01024 0.00000 -0.03037 -0.02978 2.62143 R4 2.01890 0.00719 0.00000 0.01763 0.01763 2.03652 R5 2.65119 -0.01025 0.00000 -0.03033 -0.02975 2.62144 R6 2.75672 -0.01474 0.00000 -0.05548 -0.05683 2.69989 R7 2.75661 -0.01471 0.00000 -0.05534 -0.05669 2.69992 R8 2.07396 -0.00192 0.00000 -0.00595 -0.00595 2.06801 R9 2.07395 -0.00191 0.00000 0.01086 0.01086 2.08481 A1 2.38595 -0.00820 0.00000 -0.06817 -0.06578 2.32017 A2 1.93068 0.00230 0.00000 0.00262 -0.00267 1.92801 A3 1.96656 0.00590 0.00000 0.06549 0.06770 2.03425 A4 2.38519 -0.00815 0.00000 -0.06743 -0.06505 2.32014 A5 1.93042 0.00239 0.00000 0.00288 -0.00243 1.92799 A6 1.96758 0.00575 0.00000 0.06457 0.06675 2.03433 A7 1.85499 -0.00463 0.00000 -0.01716 -0.02908 1.82591 A8 1.85486 -0.00459 0.00000 -0.01706 -0.02897 1.82588 A9 1.85384 0.00453 0.00000 0.02855 0.01571 1.86955 A10 1.89220 0.00102 0.00000 0.02027 0.02197 1.91417 A11 1.89224 0.00102 0.00000 0.02288 0.02559 1.91783 A12 1.89223 0.00103 0.00000 0.02025 0.02197 1.91420 A13 1.89226 0.00102 0.00000 0.02283 0.02552 1.91779 A14 2.03314 -0.00754 0.00000 -0.10368 -0.10376 1.92938 D1 -0.00210 0.00003 0.00000 0.00139 0.00137 -0.00072 D2 3.14015 0.00003 0.00000 -0.04569 -0.04278 3.09736 D3 3.14120 0.00000 0.00000 0.04689 0.04395 -3.09803 D4 0.00025 0.00000 0.00000 -0.00019 -0.00020 0.00005 D5 -0.00052 0.00000 0.00000 -0.17723 -0.17463 -0.17515 D6 -3.14084 0.00000 0.00000 -0.14329 -0.13966 3.00268 D7 0.00012 0.00000 0.00000 0.17754 0.17495 0.17507 D8 -3.14099 0.00000 0.00000 0.14255 0.13886 -3.00213 D9 -0.00042 0.00000 0.00000 -0.27666 -0.27792 -0.27835 D10 -2.03084 -0.00403 0.00000 -0.32483 -0.32380 -2.35464 D11 2.03006 0.00402 0.00000 -0.22421 -0.22578 1.80428 D12 0.00057 0.00000 0.00000 0.27652 0.27781 0.27837 D13 2.03096 0.00402 0.00000 0.32470 0.32369 2.35465 D14 -2.02990 -0.00402 0.00000 0.22404 0.22563 -1.80427 Item Value Threshold Converged? Maximum Force 0.020496 0.000450 NO RMS Force 0.006525 0.000300 NO Maximum Displacement 0.299142 0.001800 NO RMS Displacement 0.109426 0.001200 NO Predicted change in Energy=-4.008144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975951 -0.665160 0.017198 2 6 0 0.977048 0.663476 0.017229 3 1 0 1.761050 -1.399908 0.089074 4 1 0 1.763330 1.396896 0.089708 5 8 0 -0.310294 1.149570 -0.158296 6 8 0 -0.312166 -1.149149 -0.158412 7 6 0 -1.150076 0.000898 -0.029642 8 1 0 -1.899908 0.001569 -0.826722 9 1 0 -1.637230 0.001223 0.960211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328636 0.000000 3 H 1.077683 2.208477 0.000000 4 H 2.208461 1.077682 2.796805 0.000000 5 O 2.231248 1.387208 3.294161 2.102996 0.000000 6 O 1.387202 2.231262 2.102940 3.294176 2.298720 7 C 2.228411 2.228422 3.232802 3.232799 1.428718 8 H 3.070389 3.070382 4.025597 4.025679 2.071611 9 H 2.856931 2.856964 3.777613 3.777498 2.080990 6 7 8 9 6 O 0.000000 7 C 1.428735 0.000000 8 H 2.071645 1.094342 0.000000 9 H 2.080978 1.103235 1.806136 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 -0.983547 0.664310 0.028385 2 6 0 -0.983552 -0.664327 0.028325 3 1 0 -1.771774 1.398409 0.063011 4 1 0 -1.771782 -1.398396 0.063453 5 8 0 0.311058 -1.149354 -0.086034 6 8 0 0.311044 1.149366 -0.085993 7 6 0 1.142859 -0.000002 0.082292 8 1 0 1.929608 -0.000004 -0.678372 9 1 0 1.582575 0.000004 1.094110 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9287701 8.5943595 4.5373006 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 177.6945802748 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= 2.19D-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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000005 0.009206 -0.000383 Ang= 1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110425564 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295290 -0.000877942 0.000144236 2 6 0.000290880 0.000866082 0.000175056 3 1 0.000726902 0.000092581 0.000111845 4 1 0.000724555 -0.000088900 0.000091905 5 8 -0.002202499 0.001401751 0.000354276 6 8 -0.002210187 -0.001387970 0.000346134 7 6 0.001551205 -0.000004588 -0.001848088 8 1 0.000025168 -0.000001910 0.000074222 9 1 0.000798687 0.000000895 0.000550413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210187 RMS 0.000932465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051342 RMS 0.000678459 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-03 DEPred=-4.01D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3472D+00 Trust test= 9.48D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00132 0.01044 0.02227 0.03149 0.08129 Eigenvalues --- 0.08164 0.09599 0.10726 0.10935 0.11434 Eigenvalues --- 0.19491 0.23757 0.24378 0.26966 0.32674 Eigenvalues --- 0.34028 0.35409 0.38465 0.40908 0.41103 Eigenvalues --- 0.54301 RFO step: Lambda=-1.32071708D-03 EMin=-1.31595765D-03 I= 1 Eig= -1.32D-03 Dot1= 4.62D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.62D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.22D-05. Quartic linear search produced a step of 0.01960. Iteration 1 RMS(Cart)= 0.07782949 RMS(Int)= 0.01208702 Iteration 2 RMS(Cart)= 0.01208292 RMS(Int)= 0.00295051 Iteration 3 RMS(Cart)= 0.00008780 RMS(Int)= 0.00294917 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51076 0.00145 -0.00063 0.00599 0.00695 2.51771 R2 2.03653 0.00047 0.00034 -0.00148 -0.00114 2.03539 R3 2.62143 0.00121 -0.00058 0.00328 0.00324 2.62467 R4 2.03652 0.00047 0.00035 -0.00149 -0.00115 2.03538 R5 2.62144 0.00121 -0.00058 0.00327 0.00323 2.62467 R6 2.69989 -0.00016 -0.00111 0.00144 -0.00093 2.69895 R7 2.69992 -0.00017 -0.00111 0.00144 -0.00093 2.69899 R8 2.06801 -0.00007 -0.00012 -0.00679 -0.00690 2.06110 R9 2.08481 0.00014 0.00021 0.00652 0.00673 2.09155 A1 2.32017 -0.00064 -0.00129 0.00907 0.00944 2.32961 A2 1.92801 0.00015 -0.00005 -0.00851 -0.01232 1.91569 A3 2.03425 0.00050 0.00133 -0.00176 0.00118 2.03543 A4 2.32014 -0.00064 -0.00127 0.00901 0.00941 2.32955 A5 1.92799 0.00015 -0.00005 -0.00853 -0.01234 1.91565 A6 2.03433 0.00049 0.00131 -0.00166 0.00125 2.03559 A7 1.82591 -0.00112 -0.00057 -0.01860 -0.02824 1.79767 A8 1.82588 -0.00111 -0.00057 -0.01862 -0.02825 1.79763 A9 1.86955 0.00205 0.00031 -0.02238 -0.03091 1.83864 A10 1.91417 -0.00029 0.00043 0.00146 0.00446 1.91863 A11 1.91783 -0.00097 0.00050 0.00585 0.00803 1.92585 A12 1.91420 -0.00029 0.00043 0.00150 0.00449 1.91868 A13 1.91779 -0.00096 0.00050 0.00582 0.00800 1.92579 A14 1.92938 0.00049 -0.00203 0.00689 0.00469 1.93407 D1 -0.00072 0.00001 0.00003 -0.00009 -0.00007 -0.00079 D2 3.09736 0.00022 -0.00084 -0.03553 -0.03589 3.06147 D3 -3.09803 -0.00021 0.00086 0.03542 0.03580 -3.06223 D4 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D5 -0.17515 0.00037 -0.00342 -0.14008 -0.14218 -0.31733 D6 3.00268 0.00022 -0.00274 -0.11137 -0.11339 2.88929 D7 0.17507 -0.00037 0.00343 0.14011 0.14222 0.31729 D8 -3.00213 -0.00022 0.00272 0.11145 0.11345 -2.88868 D9 -0.27835 0.00021 -0.00545 -0.22289 -0.22718 -0.50552 D10 -2.35464 -0.00047 -0.00635 -0.21252 -0.21725 -2.57190 D11 1.80428 -0.00028 -0.00442 -0.22580 -0.23131 1.57297 D12 0.27837 -0.00021 0.00544 0.22287 0.22716 0.50553 D13 2.35465 0.00047 0.00634 0.21248 0.21721 2.57186 D14 -1.80427 0.00028 0.00442 0.22577 0.23127 -1.57301 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.260475 0.001800 NO RMS Displacement 0.087797 0.001200 NO Predicted change in Energy=-3.023832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961677 -0.666979 0.031155 2 6 0 0.962780 0.665333 0.031181 3 1 0 1.731739 -1.408720 0.161253 4 1 0 1.734015 1.405736 0.161923 5 8 0 -0.304183 1.135923 -0.288869 6 8 0 -0.306037 -1.135510 -0.288945 7 6 0 -1.137929 0.000889 -0.051398 8 1 0 -1.974964 0.001637 -0.750665 9 1 0 -1.499393 0.001108 0.994712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332313 0.000000 3 H 1.077080 2.215832 0.000000 4 H 2.215796 1.077076 2.814457 0.000000 5 O 2.226044 1.388915 3.289802 2.104819 0.000000 6 O 1.388914 2.226075 2.104722 3.289836 2.271433 7 C 2.204815 2.204832 3.204250 3.204241 1.428225 8 H 3.111615 3.111610 4.069441 4.069500 2.071561 9 H 2.726105 2.726149 3.622497 3.622353 2.088998 6 7 8 9 6 O 0.000000 7 C 1.428242 0.000000 8 H 2.071619 1.090688 0.000000 9 H 2.088965 1.106799 1.809008 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 -0.974918 0.666170 0.051041 2 6 0 -0.974966 -0.666142 0.050988 3 1 0 -1.753999 1.407296 0.113223 4 1 0 -1.754098 -1.407161 0.113730 5 8 0 0.315521 -1.135714 -0.156925 6 8 0 0.315578 1.135719 -0.156869 7 6 0 1.124383 -0.000037 0.152600 8 1 0 2.019414 -0.000085 -0.470714 9 1 0 1.392889 -0.000028 1.226335 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9739503 8.5974065 4.6220186 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1182530444 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= 2.19D-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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.008156 0.000015 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109537159 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398635 0.001089429 -0.001562231 2 6 0.000390508 -0.001114505 -0.001530571 3 1 0.001620410 0.000225451 0.000444605 4 1 0.001617140 -0.000218206 0.000421788 5 8 -0.006405865 0.002662365 0.005598828 6 8 -0.006410583 -0.002635957 0.005586805 7 6 0.005472289 -0.000006105 -0.007510698 8 1 0.000508502 -0.000003818 -0.001154201 9 1 0.002808965 0.000001346 -0.000294325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510698 RMS 0.003149892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006092423 RMS 0.002017203 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94419. Iteration 1 RMS(Cart)= 0.07951468 RMS(Int)= 0.00677883 Iteration 2 RMS(Cart)= 0.00679038 RMS(Int)= 0.00015505 Iteration 3 RMS(Cart)= 0.00004032 RMS(Int)= 0.00015107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51771 0.00064 -0.00656 0.00000 -0.00664 2.51107 R2 2.03539 0.00106 0.00108 0.00000 0.00108 2.03646 R3 2.62467 0.00224 -0.00306 0.00000 -0.00308 2.62158 R4 2.03538 0.00106 0.00108 0.00000 0.00108 2.03646 R5 2.62467 0.00225 -0.00305 0.00000 -0.00307 2.62159 R6 2.69895 -0.00276 0.00088 0.00000 0.00094 2.69990 R7 2.69899 -0.00276 0.00088 0.00000 0.00094 2.69993 R8 2.06110 0.00035 0.00652 0.00000 0.00652 2.06762 R9 2.09155 -0.00120 -0.00636 0.00000 -0.00636 2.08519 A1 2.32961 -0.00157 -0.00892 0.00000 -0.00900 2.32061 A2 1.91569 0.00069 0.01163 0.00000 0.01183 1.92752 A3 2.03543 0.00097 -0.00111 0.00000 -0.00119 2.03423 A4 2.32955 -0.00156 -0.00888 0.00000 -0.00897 2.32058 A5 1.91565 0.00070 0.01165 0.00000 0.01184 1.92749 A6 2.03559 0.00095 -0.00118 0.00000 -0.00126 2.03432 A7 1.79767 -0.00276 0.02666 0.00000 0.02713 1.82480 A8 1.79763 -0.00275 0.02668 0.00000 0.02715 1.82478 A9 1.83864 0.00609 0.02918 0.00000 0.02964 1.86828 A10 1.91863 -0.00060 -0.00421 0.00000 -0.00433 1.91430 A11 1.92585 -0.00337 -0.00758 0.00000 -0.00768 1.91817 A12 1.91868 -0.00060 -0.00424 0.00000 -0.00436 1.91433 A13 1.92579 -0.00336 -0.00755 0.00000 -0.00765 1.91813 A14 1.93407 0.00197 -0.00443 0.00000 -0.00442 1.92965 D1 -0.00079 0.00001 0.00006 0.00000 0.00006 -0.00073 D2 3.06147 0.00145 0.03388 0.00000 0.03387 3.09534 D3 -3.06223 -0.00144 -0.03380 0.00000 -0.03379 -3.09602 D4 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D5 -0.31733 0.00262 0.13425 0.00000 0.13420 -0.18313 D6 2.88929 0.00157 0.10706 0.00000 0.10704 2.99633 D7 0.31729 -0.00262 -0.13428 0.00000 -0.13424 0.18306 D8 -2.88868 -0.00157 -0.10712 0.00000 -0.10710 -2.99578 D9 -0.50552 0.00234 0.21450 0.00000 0.21447 -0.29106 D10 -2.57190 -0.00006 0.20513 0.00000 0.20505 -2.36684 D11 1.57297 0.00011 0.21840 0.00000 0.21846 1.79143 D12 0.50553 -0.00233 -0.21448 0.00000 -0.21445 0.29108 D13 2.57186 0.00007 -0.20509 0.00000 -0.20501 2.36685 D14 -1.57301 -0.00010 -0.21836 0.00000 -0.21842 -1.79143 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.246816 0.001800 NO RMS Displacement 0.083001 0.001200 NO Predicted change in Energy=-2.830407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975404 -0.665240 0.017978 2 6 0 0.976502 0.663558 0.018009 3 1 0 1.759848 -1.400314 0.093110 4 1 0 1.762127 1.397303 0.093747 5 8 0 -0.310039 1.149036 -0.165546 6 8 0 -0.311910 -1.148615 -0.165661 7 6 0 -1.149625 0.000897 -0.030913 8 1 0 -1.904600 0.001573 -0.822842 9 1 0 -1.630003 0.001216 0.962467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328799 0.000000 3 H 1.077650 2.208809 0.000000 4 H 2.208792 1.077648 2.797618 0.000000 5 O 2.231063 1.387288 3.294012 2.103031 0.000000 6 O 1.387282 2.231078 2.102973 3.294028 2.297652 7 C 2.227528 2.227539 3.231688 3.231686 1.428725 8 H 3.073442 3.073435 4.028949 4.029030 2.071554 9 H 2.850328 2.850362 3.769768 3.769652 2.081396 6 7 8 9 6 O 0.000000 7 C 1.428742 0.000000 8 H 2.071589 1.094138 0.000000 9 H 2.081382 1.103434 1.806303 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 -0.983219 0.664392 0.029673 2 6 0 -0.983227 -0.664407 0.029612 3 1 0 -1.771024 1.398819 0.065860 4 1 0 -1.771038 -1.398799 0.066306 5 8 0 0.311226 -1.148820 -0.089978 6 8 0 0.311217 1.148832 -0.089936 7 6 0 1.142168 -0.000004 0.086126 8 1 0 1.935459 -0.000009 -0.667417 9 1 0 1.572730 0.000002 1.102091 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9303295 8.5942927 4.5405259 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 177.7092413966 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000428 0.000001 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 -0.007732 -0.000014 Ang= -0.89 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110427237 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256513 -0.000786740 0.000104075 2 6 0.000251930 0.000774186 0.000134928 3 1 0.000772898 0.000098668 0.000123583 4 1 0.000770498 -0.000094763 0.000103493 5 8 -0.002398773 0.001415946 0.000499885 6 8 -0.002406190 -0.001401493 0.000491514 7 6 0.001801367 -0.000004721 -0.002048867 8 1 0.000058400 -0.000002019 0.000048880 9 1 0.000893357 0.000000935 0.000542509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406190 RMS 0.001002918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248528 RMS 0.000725162 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.01044 0.02230 0.03149 0.08152 Eigenvalues --- 0.08162 0.09964 0.10935 0.11078 0.11435 Eigenvalues --- 0.19487 0.23747 0.24486 0.30049 0.32712 Eigenvalues --- 0.34241 0.35357 0.39324 0.40907 0.41182 Eigenvalues --- 0.54351 RFO step: Lambda=-8.92172582D-05 EMin= 2.13822408D-03 Quartic linear search produced a step of 0.02103. Iteration 1 RMS(Cart)= 0.01254237 RMS(Int)= 0.00012919 Iteration 2 RMS(Cart)= 0.00014364 RMS(Int)= 0.00003776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51107 0.00139 0.00001 0.00221 0.00223 2.51330 R2 2.03646 0.00050 0.00000 0.00137 0.00137 2.03783 R3 2.62158 0.00123 0.00000 0.00366 0.00367 2.62525 R4 2.03646 0.00050 0.00000 0.00138 0.00137 2.03783 R5 2.62159 0.00123 0.00000 0.00366 0.00366 2.62526 R6 2.69990 -0.00031 0.00000 -0.00110 -0.00111 2.69879 R7 2.69993 -0.00032 0.00000 -0.00113 -0.00113 2.69880 R8 2.06762 -0.00008 -0.00001 -0.00133 -0.00133 2.06629 R9 2.08519 0.00010 0.00001 0.00107 0.00108 2.08626 A1 2.32061 -0.00069 0.00001 -0.00690 -0.00687 2.31374 A2 1.92752 0.00017 -0.00001 0.00046 0.00040 1.92792 A3 2.03423 0.00053 0.00000 0.00637 0.00639 2.04062 A4 2.32058 -0.00069 0.00001 -0.00686 -0.00683 2.31375 A5 1.92749 0.00018 -0.00001 0.00047 0.00042 1.92791 A6 2.03432 0.00052 0.00000 0.00629 0.00631 2.04063 A7 1.82480 -0.00122 -0.00002 -0.00746 -0.00757 1.81723 A8 1.82478 -0.00122 -0.00002 -0.00744 -0.00755 1.81722 A9 1.86828 0.00225 -0.00003 0.00550 0.00538 1.87365 A10 1.91430 -0.00032 0.00000 0.00124 0.00124 1.91554 A11 1.91817 -0.00107 0.00001 -0.00614 -0.00609 1.91208 A12 1.91433 -0.00032 0.00000 0.00121 0.00121 1.91554 A13 1.91813 -0.00106 0.00001 -0.00611 -0.00606 1.91208 A14 1.92965 0.00056 0.00001 0.00430 0.00431 1.93396 D1 -0.00073 0.00001 0.00000 0.00080 0.00080 0.00007 D2 3.09534 0.00026 -0.00004 -0.00191 -0.00192 3.09343 D3 -3.09602 -0.00025 0.00004 0.00264 0.00264 -3.09338 D4 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D5 -0.18313 0.00043 -0.00017 -0.01415 -0.01425 -0.19738 D6 2.99633 0.00026 -0.00013 -0.01228 -0.01236 2.98397 D7 0.18306 -0.00043 0.00017 0.01425 0.01436 0.19742 D8 -2.99578 -0.00026 0.00013 0.01168 0.01176 -2.98402 D9 -0.29106 0.00027 -0.00027 -0.02406 -0.02435 -0.31541 D10 -2.36684 -0.00048 -0.00026 -0.02936 -0.02962 -2.39646 D11 1.79143 -0.00028 -0.00027 -0.03155 -0.03185 1.75958 D12 0.29108 -0.00027 0.00027 0.02402 0.02431 0.31539 D13 2.36685 0.00048 0.00026 0.02934 0.02960 2.39645 D14 -1.79143 0.00028 0.00027 0.03154 0.03183 -1.75960 Item Value Threshold Converged? Maximum Force 0.002249 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.044467 0.001800 NO RMS Displacement 0.012595 0.001200 NO Predicted change in Energy=-4.493265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971207 -0.665834 0.019351 2 6 0 0.972295 0.664144 0.019540 3 1 0 1.760286 -1.395971 0.103890 4 1 0 1.762571 1.392968 0.104229 5 8 0 -0.313294 1.150856 -0.181256 6 8 0 -0.315174 -1.150399 -0.181554 7 6 0 -1.147716 0.000893 -0.036665 8 1 0 -1.915999 0.001624 -0.814697 9 1 0 -1.606472 0.001135 0.967509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329979 0.000000 3 H 1.078375 2.207288 0.000000 4 H 2.207290 1.078375 2.788940 0.000000 5 O 2.233954 1.389225 3.296569 2.109345 0.000000 6 O 1.389224 2.233962 2.109340 3.296577 2.301256 7 C 2.222048 2.222050 3.229157 3.229163 1.428139 8 H 3.078489 3.078495 4.038830 4.038830 2.071387 9 H 2.826355 2.826352 3.746038 3.746052 2.076976 6 7 8 9 6 O 0.000000 7 C 1.428143 0.000000 8 H 2.071393 1.093432 0.000000 9 H 2.076975 1.104004 1.808885 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 -0.981657 0.665001 0.031419 2 6 0 -0.981678 -0.664977 0.031434 3 1 0 -1.774807 1.394493 0.072001 4 1 0 -1.774851 -1.394447 0.071975 5 8 0 0.313483 -1.150631 -0.097590 6 8 0 0.313515 1.150626 -0.097587 7 6 0 1.137640 -0.000017 0.093284 8 1 0 1.948008 -0.000030 -0.640812 9 1 0 1.539836 -0.000020 1.121420 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470802 8.5652210 4.5426323 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 177.6615150372 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001433 0.000007 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110477645 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000026345 -0.000027164 0.000026206 2 6 0.000024293 0.000025187 0.000021019 3 1 0.000003923 -0.000014274 -0.000006662 4 1 0.000003299 0.000014018 -0.000005135 5 8 -0.000290752 0.000169681 0.000185390 6 8 -0.000291141 -0.000166240 0.000184474 7 6 0.000204573 -0.000000772 -0.000429321 8 1 0.000015829 -0.000000245 -0.000055629 9 1 0.000303632 -0.000000191 0.000079659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429321 RMS 0.000152323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370523 RMS 0.000119689 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.04D-05 DEPred=-4.49D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 8.4853D-01 2.3491D-01 Trust test= 1.12D+00 RLast= 7.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00360 0.01043 0.02229 0.03147 0.08125 Eigenvalues --- 0.08158 0.10342 0.10934 0.11033 0.11433 Eigenvalues --- 0.19479 0.23731 0.24430 0.28891 0.32743 Eigenvalues --- 0.34128 0.35256 0.38575 0.40906 0.41301 Eigenvalues --- 0.54247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.13615896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14784 -0.14784 Iteration 1 RMS(Cart)= 0.00189592 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51330 0.00015 0.00033 -0.00008 0.00025 2.51355 R2 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R3 2.62525 0.00007 0.00054 -0.00017 0.00037 2.62563 R4 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R5 2.62526 0.00007 0.00054 -0.00017 0.00037 2.62563 R6 2.69879 -0.00013 -0.00016 -0.00018 -0.00034 2.69845 R7 2.69880 -0.00013 -0.00017 -0.00018 -0.00035 2.69845 R8 2.06629 0.00003 -0.00020 0.00010 -0.00010 2.06619 R9 2.08626 -0.00005 0.00016 -0.00025 -0.00009 2.08618 A1 2.31374 -0.00001 -0.00102 0.00085 -0.00016 2.31358 A2 1.92792 0.00004 0.00006 0.00003 0.00008 1.92800 A3 2.04062 -0.00003 0.00094 -0.00089 0.00005 2.04068 A4 2.31375 -0.00001 -0.00101 0.00084 -0.00016 2.31358 A5 1.92791 0.00004 0.00006 0.00004 0.00010 1.92800 A6 2.04063 -0.00003 0.00093 -0.00089 0.00005 2.04068 A7 1.81723 -0.00020 -0.00112 0.00008 -0.00105 1.81618 A8 1.81722 -0.00020 -0.00112 0.00008 -0.00105 1.81618 A9 1.87365 0.00037 0.00079 0.00017 0.00095 1.87460 A10 1.91554 -0.00004 0.00018 0.00021 0.00039 1.91592 A11 1.91208 -0.00024 -0.00090 -0.00094 -0.00183 1.91025 A12 1.91554 -0.00004 0.00018 0.00021 0.00039 1.91592 A13 1.91208 -0.00024 -0.00090 -0.00094 -0.00183 1.91025 A14 1.93396 0.00018 0.00064 0.00126 0.00189 1.93586 D1 0.00007 0.00000 0.00012 -0.00020 -0.00009 -0.00001 D2 3.09343 0.00005 -0.00028 -0.00036 -0.00064 3.09279 D3 -3.09338 -0.00005 0.00039 0.00020 0.00058 -3.09280 D4 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 D5 -0.19738 0.00010 -0.00211 0.00062 -0.00147 -0.19885 D6 2.98397 0.00007 -0.00183 0.00091 -0.00092 2.98306 D7 0.19742 -0.00010 0.00212 -0.00068 0.00143 0.19885 D8 -2.98402 -0.00007 0.00174 -0.00076 0.00097 -2.98305 D9 -0.31541 0.00009 -0.00360 0.00104 -0.00256 -0.31797 D10 -2.39646 -0.00006 -0.00438 0.00058 -0.00380 -2.40026 D11 1.75958 -0.00012 -0.00471 -0.00051 -0.00522 1.75436 D12 0.31539 -0.00009 0.00359 -0.00102 0.00258 0.31797 D13 2.39645 0.00006 0.00438 -0.00056 0.00382 2.40027 D14 -1.75960 0.00012 0.00471 0.00053 0.00524 -1.75436 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008507 0.001800 NO RMS Displacement 0.001897 0.001200 NO Predicted change in Energy=-1.459151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970541 -0.665902 0.019770 2 6 0 0.971628 0.664210 0.019936 3 1 0 1.759666 -1.395930 0.105195 4 1 0 1.761945 1.392925 0.105554 5 8 0 -0.313748 1.151112 -0.183113 6 8 0 -0.315629 -1.150649 -0.183407 7 6 0 -1.147375 0.000893 -0.037774 8 1 0 -1.917354 0.001622 -0.814054 9 1 0 -1.601970 0.001136 0.968241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 H 1.078405 2.207362 0.000000 4 H 2.207362 1.078405 2.788856 0.000000 5 O 2.234300 1.389422 3.296906 2.109574 0.000000 6 O 1.389422 2.234299 2.109574 3.296904 2.301761 7 C 2.221147 2.221147 3.228381 3.228380 1.427957 8 H 3.079089 3.079088 4.039635 4.039635 2.071465 9 H 2.821764 2.821765 3.741289 3.741287 2.075470 6 7 8 9 6 O 0.000000 7 C 1.427956 0.000000 8 H 2.071465 1.093380 0.000000 9 H 2.075470 1.103958 1.809985 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 -0.981397 0.665052 0.031597 2 6 0 -0.981391 -0.665060 0.031595 3 1 0 -1.774697 1.394420 0.072269 4 1 0 -1.774684 -1.394436 0.072273 5 8 0 0.313822 -1.150880 -0.098397 6 8 0 0.313811 1.150882 -0.098398 7 6 0 1.136931 0.000005 0.093997 8 1 0 1.949624 0.000009 -0.637447 9 1 0 1.533842 0.000008 1.124135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518905 8.5609876 4.5433905 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 177.6656946954 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000242 -0.000009 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479141 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000004984 -0.000003034 -0.000000293 2 6 -0.000004967 0.000003716 0.000000670 3 1 -0.000006433 0.000001403 -0.000002797 4 1 -0.000006344 -0.000001399 -0.000003046 5 8 0.000000339 0.000025632 0.000014396 6 8 -0.000000241 -0.000026419 0.000014408 7 6 0.000015779 0.000000074 -0.000027838 8 1 -0.000000171 -0.000000048 0.000003326 9 1 0.000007022 0.000000076 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027838 RMS 0.000010596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024296 RMS 0.000008253 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 2 4 5 6 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2591D-02 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00388 0.01043 0.02224 0.03147 0.08126 Eigenvalues --- 0.08158 0.10377 0.10723 0.10933 0.11433 Eigenvalues --- 0.19478 0.23729 0.24385 0.28607 0.32744 Eigenvalues --- 0.34162 0.35245 0.38426 0.40906 0.41244 Eigenvalues --- 0.54003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04999 -0.05605 0.00607 Iteration 1 RMS(Cart)= 0.00018723 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R2 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R3 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R4 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.69845 0.00001 -0.00001 0.00005 0.00004 2.69849 R7 2.69845 0.00001 -0.00001 0.00006 0.00004 2.69849 R8 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R9 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 A1 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A2 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A3 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A4 2.31358 0.00000 0.00003 -0.00003 0.00001 2.31359 A5 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A6 2.04068 -0.00001 -0.00004 -0.00002 -0.00006 2.04062 A7 1.81618 -0.00002 -0.00001 0.00001 0.00000 1.81618 A8 1.81618 -0.00002 -0.00001 0.00001 0.00000 1.81618 A9 1.87460 0.00002 0.00001 0.00008 0.00010 1.87470 A10 1.91592 0.00000 0.00001 0.00000 0.00002 1.91594 A11 1.91025 -0.00001 -0.00005 0.00000 -0.00006 1.91019 A12 1.91592 0.00000 0.00001 0.00000 0.00002 1.91594 A13 1.91025 -0.00001 -0.00005 0.00000 -0.00006 1.91019 A14 1.93586 0.00000 0.00007 -0.00008 -0.00001 1.93585 D1 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D2 3.09279 0.00000 -0.00002 0.00001 -0.00001 3.09278 D3 -3.09280 0.00000 0.00001 0.00000 0.00002 -3.09278 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 -0.19885 0.00001 0.00001 0.00031 0.00033 -0.19853 D6 2.98306 0.00001 0.00003 0.00030 0.00033 2.98339 D7 0.19885 -0.00001 -0.00002 -0.00030 -0.00032 0.19853 D8 -2.98305 -0.00001 -0.00002 -0.00031 -0.00034 -2.98339 D9 -0.31797 0.00001 0.00002 0.00049 0.00051 -0.31746 D10 -2.40026 -0.00001 -0.00001 0.00044 0.00043 -2.39984 D11 1.75436 0.00000 -0.00007 0.00053 0.00047 1.75483 D12 0.31797 -0.00001 -0.00002 -0.00049 -0.00051 0.31746 D13 2.40027 0.00000 0.00001 -0.00044 -0.00043 2.39984 D14 -1.75436 0.00000 0.00007 -0.00054 -0.00047 -1.75483 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-8.382119D-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(1,3) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5585 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4664 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.9222 -DE/DX = 0.0 ! ! A4 A(1,2,4) 132.5585 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.4665 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.9221 -DE/DX = 0.0 ! ! A7 A(2,5,7) 104.0592 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.0593 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4068 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.4492 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7744 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4492 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9164 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0007 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 177.2036 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -177.2041 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -11.3935 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 170.9166 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) 11.3931 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.9162 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) -18.2184 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -137.525 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 100.5177 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.2186 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 137.5252 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -100.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970541 -0.665902 0.019770 2 6 0 0.971628 0.664210 0.019936 3 1 0 1.759666 -1.395930 0.105195 4 1 0 1.761945 1.392925 0.105554 5 8 0 -0.313748 1.151112 -0.183113 6 8 0 -0.315629 -1.150649 -0.183407 7 6 0 -1.147375 0.000893 -0.037774 8 1 0 -1.917354 0.001622 -0.814054 9 1 0 -1.601970 0.001136 0.968241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 H 1.078405 2.207362 0.000000 4 H 2.207362 1.078405 2.788856 0.000000 5 O 2.234300 1.389422 3.296906 2.109574 0.000000 6 O 1.389422 2.234299 2.109574 3.296904 2.301761 7 C 2.221147 2.221147 3.228381 3.228380 1.427957 8 H 3.079089 3.079088 4.039635 4.039635 2.071465 9 H 2.821764 2.821765 3.741289 3.741287 2.075470 6 7 8 9 6 O 0.000000 7 C 1.427956 0.000000 8 H 2.071465 1.093380 0.000000 9 H 2.075470 1.103958 1.809985 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 -0.981397 0.665052 0.031597 2 6 0 -0.981391 -0.665060 0.031595 3 1 0 -1.774697 1.394420 0.072269 4 1 0 -1.774684 -1.394436 0.072273 5 8 0 0.313822 -1.150880 -0.098397 6 8 0 0.313811 1.150882 -0.098398 7 6 0 1.136931 0.000005 0.093997 8 1 0 1.949624 0.000009 -0.637447 9 1 0 1.533842 0.000008 1.124135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518905 8.5609876 4.5433905 ********************************************************************** 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 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28695 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97944 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68962 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824636 0.629336 0.372550 -0.041801 -0.046108 0.249822 2 C 0.629336 4.824635 -0.041801 0.372550 0.249822 -0.046109 3 H 0.372550 -0.041801 0.529476 0.000925 0.002674 -0.034815 4 H -0.041801 0.372550 0.000925 0.529476 -0.034815 0.002674 5 O -0.046108 0.249822 0.002674 -0.034815 8.165789 -0.042714 6 O 0.249822 -0.046109 -0.034815 0.002674 -0.042714 8.165789 7 C -0.060698 -0.060698 0.006378 0.006378 0.264434 0.264435 8 H 0.004577 0.004577 -0.000197 -0.000197 -0.032250 -0.032250 9 H 0.007496 0.007496 -0.000051 -0.000051 -0.054148 -0.054148 7 8 9 1 C -0.060698 0.004577 0.007496 2 C -0.060698 0.004577 0.007496 3 H 0.006378 -0.000197 -0.000051 4 H 0.006378 -0.000197 -0.000051 5 O 0.264434 -0.032250 -0.054148 6 O 0.264435 -0.032250 -0.054148 7 C 4.655097 0.370665 0.352095 8 H 0.370665 0.593317 -0.067012 9 H 0.352095 -0.067012 0.673745 Mulliken charges: 1 1 C 0.060191 2 C 0.060191 3 H 0.164861 4 H 0.164861 5 O -0.472684 6 O -0.472684 7 C 0.201915 8 H 0.158772 9 H 0.134577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 C 0.225052 5 O -0.472684 6 O -0.472684 7 C 0.495264 Electronic spatial extent (au): = 296.4229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0347 ZZ= -1.7375 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1024 YYY= -0.0001 ZZZ= -0.8364 XYY= -6.3067 XXY= 0.0001 XXZ= -0.3972 XZZ= 3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6463 YYYY= -155.0273 ZZZZ= -35.1810 XXXY= -0.0001 XXXZ= -3.0466 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776656946954D+02 E-N=-9.803370919717D+02 KE= 2.647883798912D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C3H4O2|KH1015|06-M ar-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,0.9705410339,-0.6659021485 ,0.0197697292|C,0.9716282757,0.6642096659,0.0199360538|H,1.759666372,- 1.3959298314,0.105194925|H,1.7619448862,1.3929248961,0.1055537426|O,-0 .3137479696,1.151111606,-0.1831131547|O,-0.3156288844,-1.150648639,-0. 1834066001|C,-1.1473751327,0.0008931016,-0.0377736393|H,-1.9173544876, 0.001621515,-0.8140543397|H,-1.6019700933,0.0011358344,0.9682412833||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=2.146e-009|RMSF =1.060e-005|Dipole=0.2249902,-0.0002062,0.1658718|Quadrupole=3.5241022 ,-2.2562133,-1.267889,-0.0047717,0.3476076,-0.0004073|PG=C01 [X(C3H4O2 )]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:42:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9705410339,-0.6659021485,0.0197697292 C,0,0.9716282757,0.6642096659,0.0199360538 H,0,1.759666372,-1.3959298314,0.105194925 H,0,1.7619448862,1.3929248961,0.1055537426 O,0,-0.3137479696,1.151111606,-0.1831131547 O,0,-0.3156288844,-1.150648639,-0.1834066001 C,0,-1.1473751327,0.0008931016,-0.0377736393 H,0,-1.9173544876,0.001621515,-0.8140543397 H,0,-1.6019700933,0.0011358344,0.9682412833 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(1,3) 1.0784 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.428 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5585 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.4664 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 116.9222 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 132.5585 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 110.4665 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.9221 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 104.0592 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 104.0593 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4068 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.7743 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.4492 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.7744 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.4492 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9164 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 177.2036 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -177.2041 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -11.3935 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 170.9166 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) 11.3931 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.9162 calculate D2E/DX2 analytically ! ! D9 D(2,5,7,6) -18.2184 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -137.525 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 100.5177 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 18.2186 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 137.5252 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -100.5175 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 0.970541 -0.665902 0.019770 2 6 0 0.971628 0.664210 0.019936 3 1 0 1.759666 -1.395930 0.105195 4 1 0 1.761945 1.392925 0.105554 5 8 0 -0.313748 1.151112 -0.183113 6 8 0 -0.315629 -1.150649 -0.183407 7 6 0 -1.147375 0.000893 -0.037774 8 1 0 -1.917354 0.001622 -0.814054 9 1 0 -1.601970 0.001136 0.968241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330112 0.000000 3 H 1.078405 2.207362 0.000000 4 H 2.207362 1.078405 2.788856 0.000000 5 O 2.234300 1.389422 3.296906 2.109574 0.000000 6 O 1.389422 2.234299 2.109574 3.296904 2.301761 7 C 2.221147 2.221147 3.228381 3.228380 1.427957 8 H 3.079089 3.079088 4.039635 4.039635 2.071465 9 H 2.821764 2.821765 3.741289 3.741287 2.075470 6 7 8 9 6 O 0.000000 7 C 1.427956 0.000000 8 H 2.071465 1.093380 0.000000 9 H 2.075470 1.103958 1.809985 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 -0.981397 0.665052 0.031597 2 6 0 -0.981391 -0.665060 0.031595 3 1 0 -1.774697 1.394420 0.072269 4 1 0 -1.774684 -1.394436 0.072273 5 8 0 0.313822 -1.150880 -0.098397 6 8 0 0.313811 1.150882 -0.098398 7 6 0 1.136931 0.000005 0.093997 8 1 0 1.949624 0.000009 -0.637447 9 1 0 1.533842 0.000008 1.124135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518905 8.5609876 4.5433905 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 177.6656946954 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Dioxane B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479141 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.57D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.65D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62295 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28695 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91139 1.93713 1.97944 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68962 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824636 0.629336 0.372550 -0.041801 -0.046108 0.249822 2 C 0.629336 4.824636 -0.041801 0.372550 0.249822 -0.046109 3 H 0.372550 -0.041801 0.529476 0.000925 0.002674 -0.034815 4 H -0.041801 0.372550 0.000925 0.529476 -0.034815 0.002674 5 O -0.046108 0.249822 0.002674 -0.034815 8.165789 -0.042714 6 O 0.249822 -0.046109 -0.034815 0.002674 -0.042714 8.165788 7 C -0.060698 -0.060698 0.006378 0.006378 0.264434 0.264435 8 H 0.004577 0.004577 -0.000197 -0.000197 -0.032250 -0.032250 9 H 0.007496 0.007496 -0.000051 -0.000051 -0.054148 -0.054148 7 8 9 1 C -0.060698 0.004577 0.007496 2 C -0.060698 0.004577 0.007496 3 H 0.006378 -0.000197 -0.000051 4 H 0.006378 -0.000197 -0.000051 5 O 0.264434 -0.032250 -0.054148 6 O 0.264435 -0.032250 -0.054148 7 C 4.655097 0.370665 0.352095 8 H 0.370665 0.593317 -0.067012 9 H 0.352095 -0.067012 0.673745 Mulliken charges: 1 1 C 0.060191 2 C 0.060191 3 H 0.164861 4 H 0.164861 5 O -0.472684 6 O -0.472684 7 C 0.201915 8 H 0.158772 9 H 0.134577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 2 C 0.225052 5 O -0.472684 6 O -0.472684 7 C 0.495264 APT charges: 1 1 C 0.237552 2 C 0.237553 3 H 0.082466 4 H 0.082466 5 O -0.633420 6 O -0.633420 7 C 0.770055 8 H -0.046065 9 H -0.097186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320018 2 C 0.320018 5 O -0.633420 6 O -0.633420 7 C 0.626804 Electronic spatial extent (au): = 296.4229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3886 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0477 YY= -30.8547 ZZ= -29.5575 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0347 ZZ= -1.7376 XY= 0.0000 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1024 YYY= -0.0001 ZZZ= -0.8364 XYY= -6.3067 XXY= 0.0001 XXZ= -0.3972 XZZ= 3.2708 YZZ= 0.0000 YYZ= 0.3648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6463 YYYY= -155.0273 ZZZZ= -35.1810 XXXY= -0.0001 XXXZ= -3.0466 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= 0.0000 YYXZ= -0.0878 ZZXY= 0.0000 N-N= 1.776656946954D+02 E-N=-9.803370932996D+02 KE= 2.647883803455D+02 Exact polarizability: 40.132 0.000 37.494 0.076 0.000 22.091 Approx polarizability: 51.839 0.000 68.273 -0.490 0.000 30.559 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 --- -2.8392 0.0010 0.0013 0.0016 5.5365 7.6126 Low frequencies --- 153.0500 509.6646 715.5317 Diagonal vibrational polarizability: 4.9477470 3.8896529 16.5121018 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 -- 153.0499 509.6646 715.5317 Red. masses -- 2.6200 4.5511 1.4448 Frc consts -- 0.0362 0.6965 0.4358 IR Inten -- 11.3081 0.1351 44.1909 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 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 4 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 5 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 6 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 7 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 8 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 9 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 4 5 6 A A A Frequencies -- 724.7691 780.2992 885.4590 Red. masses -- 3.6381 1.2720 8.1799 Frc consts -- 1.1260 0.4563 3.7786 IR Inten -- 13.0730 0.2002 15.9150 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 1 0.13 0.22 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 4 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 5 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 6 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 8 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 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 -- 943.9952 1008.8668 1023.8616 Red. masses -- 3.4663 4.6332 5.3999 Frc consts -- 1.8200 2.7784 3.3352 IR Inten -- 90.8463 15.7959 15.8781 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 1 0.33 0.32 -0.10 0.50 0.16 0.01 0.32 0.08 0.01 4 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 0.32 -0.08 0.01 5 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 0.01 0.17 0.07 6 8 0.02 -0.19 0.04 -0.19 0.05 0.00 0.01 -0.17 0.07 7 6 0.00 0.34 0.00 0.00 -0.14 0.00 -0.45 0.00 -0.12 8 1 0.00 0.58 0.00 0.00 0.11 0.00 -0.39 0.00 -0.05 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 -- 1121.0318 1167.2672 1205.4858 Red. masses -- 1.7693 1.5617 2.3227 Frc consts -- 1.3100 1.2537 1.9887 IR Inten -- 34.1937 14.4602 171.1536 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 1 0.31 0.54 -0.03 -0.13 -0.20 0.03 -0.50 -0.43 0.04 4 1 0.31 -0.54 -0.03 -0.13 0.20 0.03 -0.50 0.43 0.04 5 8 0.08 -0.04 0.02 -0.04 0.03 0.05 0.17 0.02 0.00 6 8 0.08 0.04 0.02 -0.04 -0.03 0.05 0.17 -0.02 0.00 7 6 -0.04 0.00 -0.09 0.09 0.00 -0.16 -0.12 0.00 -0.03 8 1 0.19 0.00 0.16 0.59 0.00 0.37 -0.10 0.00 -0.02 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 -- 1220.6620 1315.5690 1466.7131 Red. masses -- 1.0789 1.2804 1.3628 Frc consts -- 0.9471 1.3057 1.7273 IR Inten -- 0.7445 2.4710 8.3107 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 1 0.06 0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 4 1 -0.06 0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 5 8 0.01 -0.02 -0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 6 8 -0.01 -0.02 0.03 0.02 -0.04 0.01 0.05 0.02 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 -0.76 0.00 0.00 0.16 0.00 0.00 0.62 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 -- 1567.4024 1702.6534 2973.6875 Red. masses -- 1.1056 5.8149 1.0725 Frc consts -- 1.6003 9.9322 5.5876 IR Inten -- 7.2703 29.6192 125.8924 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 1 -0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 5 8 0.01 0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 8 1 -0.45 0.00 -0.54 0.07 0.00 0.03 0.11 0.00 -0.13 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 -- 3115.3536 3300.7731 3326.1403 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.2472 1.4520 1.6057 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 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 4 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60448 210.80993 397.22344 X -0.00001 0.99999 0.00426 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41086 0.21805 Rotational constants (GHZ): 8.95189 8.56099 4.54339 Zero-point vibrational energy 180805.0 (Joules/Mol) 43.21343 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.20 733.29 1029.49 1042.78 1122.68 (Kelvin) 1273.98 1358.20 1451.53 1473.11 1612.91 1679.44 1734.42 1756.26 1892.81 2110.27 2255.14 2449.74 4278.47 4482.29 4749.07 4785.57 Zero-point correction= 0.068865 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041839 Sum of electronic and zero-point Energies= -267.041614 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.241 67.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.735 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.569719D-19 -19.244339 -44.311729 Total V=0 0.269954D+13 12.431289 28.624101 Vib (Bot) 0.509866D-31 -31.292544 -72.053745 Vib (Bot) 1 0.132368D+01 0.121782 0.280414 Vib (Bot) 2 0.319697D+00 -0.495262 -1.140382 Vib (V=0) 0.241593D+01 0.383085 0.882085 Vib (V=0) 1 0.191496D+01 0.282161 0.649699 Vib (V=0) 2 0.109347D+01 0.038807 0.089356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465114D+05 4.667559 10.747453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004986 -0.000003067 -0.000000293 2 6 -0.000004956 0.000003739 0.000000672 3 1 -0.000006433 0.000001405 -0.000002797 4 1 -0.000006341 -0.000001397 -0.000003046 5 8 0.000000328 0.000025643 0.000014394 6 8 -0.000000240 -0.000026421 0.000014408 7 6 0.000015769 0.000000068 -0.000027837 8 1 -0.000000167 -0.000000047 0.000003327 9 1 0.000007025 0.000000077 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027837 RMS 0.000010597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024302 RMS 0.000008255 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 --- 0.00282 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26513 0.26675 0.29226 0.32175 Eigenvalues --- 0.34981 0.37901 0.38481 0.38964 0.42461 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 77.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027501 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R2 2.03789 -0.00001 0.00000 -0.00002 -0.00002 2.03787 R3 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R4 2.03789 -0.00001 0.00000 -0.00001 -0.00001 2.03787 R5 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R6 2.69845 0.00001 0.00000 0.00005 0.00005 2.69849 R7 2.69845 0.00001 0.00000 0.00005 0.00005 2.69849 R8 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R9 2.08618 0.00000 0.00000 -0.00002 -0.00002 2.08616 A1 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A2 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A3 2.04068 -0.00001 0.00000 -0.00006 -0.00006 2.04062 A4 2.31358 0.00000 0.00000 0.00000 0.00000 2.31358 A5 1.92800 0.00001 0.00000 0.00006 0.00006 1.92806 A6 2.04068 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A7 1.81618 -0.00002 0.00000 0.00003 0.00003 1.81621 A8 1.81618 -0.00002 0.00000 0.00003 0.00003 1.81621 A9 1.87460 0.00002 0.00000 0.00012 0.00012 1.87472 A10 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A11 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A12 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A13 1.91025 -0.00001 0.00000 -0.00006 -0.00006 1.91019 A14 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.09279 0.00000 0.00000 0.00002 0.00002 3.09281 D3 -3.09280 0.00000 0.00000 -0.00001 -0.00001 -3.09281 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.19885 0.00001 0.00000 0.00047 0.00047 -0.19838 D6 2.98306 0.00001 0.00000 0.00045 0.00045 2.98350 D7 0.19885 -0.00001 0.00000 -0.00046 -0.00046 0.19838 D8 -2.98305 -0.00001 0.00000 -0.00045 -0.00045 -2.98350 D9 -0.31797 0.00001 0.00000 0.00074 0.00074 -0.31723 D10 -2.40026 -0.00001 0.00000 0.00064 0.00064 -2.39962 D11 1.75436 0.00000 0.00000 0.00070 0.00070 1.75507 D12 0.31797 -0.00001 0.00000 -0.00074 -0.00074 0.31723 D13 2.40027 0.00000 0.00000 -0.00064 -0.00064 2.39962 D14 -1.75436 0.00000 0.00000 -0.00070 -0.00070 -1.75507 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.060437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0784 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5585 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4664 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.9222 -DE/DX = 0.0 ! ! A4 A(1,2,4) 132.5585 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.4665 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.9221 -DE/DX = 0.0 ! ! A7 A(2,5,7) 104.0592 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.0593 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4068 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7743 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.4492 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7744 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4492 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9164 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0007 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 177.2036 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -177.2041 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -11.3935 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 170.9166 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) 11.3931 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.9162 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) -18.2184 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -137.525 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 100.5177 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.2186 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 137.5252 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -100.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C3H4O2|KH1015|06-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9705410339,-0.6659021485,0.019 7697292|C,0.9716282757,0.6642096659,0.0199360538|H,1.759666372,-1.3959 298314,0.105194925|H,1.7619448862,1.3929248961,0.1055537426|O,-0.31374 79696,1.151111606,-0.1831131547|O,-0.3156288844,-1.150648639,-0.183406 6001|C,-1.1473751327,0.0008931016,-0.0377736393|H,-1.9173544876,0.0016 21515,-0.8140543397|H,-1.6019700933,0.0011358344,0.9682412833||Version =EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=9.704e-010|RMSF=1.060 e-005|ZeroPoint=0.068865|Thermal=0.0731143|Dipole=0.2249901,-0.0002064 ,0.1658718|DipoleDeriv=0.5551606,0.3418326,0.0981994,0.3107166,0.26491 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:43:39 2018.