Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43344 1.90402 0. C -1.75538 2.57676 0.00009 C -1.75538 1.23127 0.00009 H 1.01117 1.90403 0.93316 H -2.48817 3.35426 0.00003 H -2.48816 0.45377 0.00002 H 1.01069 1.90403 -0.93346 O -0.44194 3.07045 0.00025 O -0.44193 0.73759 0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4584 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4032 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4032 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5048 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4105 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4104 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4119 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4119 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2257 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6957 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.5997 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 112.7047 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6956 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.5997 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 112.7046 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 106.2875 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 106.2874 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -116.3519 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 116.3095 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 116.3519 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -116.3094 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 0.0224 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -179.9979 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.998 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 0.0143 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -179.9872 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -0.0144 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 179.9871 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 0.433437 1.904025 0.000000 2 6 0 -1.755383 2.576764 0.000087 3 6 0 -1.755378 1.231272 0.000086 4 1 0 1.011171 1.904027 0.933159 5 1 0 -2.488172 3.354257 0.000026 6 1 0 -2.488162 0.453773 0.000023 7 1 0 1.010692 1.904027 -0.933457 8 8 0 -0.441939 3.070452 0.000245 9 8 0 -0.441930 0.737592 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996167 0.000000 5 H 3.261744 1.068398 2.245897 3.901193 0.000000 6 H 3.261744 2.245898 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995871 1.866616 3.900847 8 O 1.458367 1.403162 2.260023 2.083844 2.065821 9 O 1.458367 2.260025 1.403163 2.083843 3.321753 6 7 8 9 6 H 0.000000 7 H 3.900846 0.000000 8 O 3.321752 2.083863 0.000000 9 O 2.065822 2.083862 2.332860 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 1.183157 -0.000007 0.000124 2 6 0 -1.005664 -0.672740 0.000037 3 6 0 -1.005656 0.672752 0.000038 4 1 0 1.760891 -0.000010 -0.933035 5 1 0 -1.738455 -1.450232 0.000098 6 1 0 -1.738438 1.450252 0.000101 7 1 0 1.760412 -0.000010 0.933581 8 8 0 0.307778 -1.166432 -0.000121 9 8 0 0.307793 1.166428 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839385 8.3698044 4.3920534 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3568256393 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.112464600 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 1.23D-01 1.48D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 5.21D-02 1.07D-01. 24 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 1.36D-03 9.96D-03. 24 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.20D-05 8.99D-04. 24 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 2.83D-08 4.63D-05. 24 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 2.40D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 1.69D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 147 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17388 -19.17388 -10.29624 -10.23727 -10.23646 Alpha occ. eigenvalues -- -1.09091 -1.00148 -0.76503 -0.64581 -0.61168 Alpha occ. eigenvalues -- -0.53313 -0.50090 -0.44603 -0.43592 -0.38876 Alpha occ. eigenvalues -- -0.35538 -0.34941 -0.34091 -0.19225 Alpha virt. eigenvalues -- 0.03621 0.10244 0.11400 0.12063 0.14632 Alpha virt. eigenvalues -- 0.15787 0.16660 0.17912 0.32274 0.38262 Alpha virt. eigenvalues -- 0.47911 0.51492 0.52238 0.53543 0.58079 Alpha virt. eigenvalues -- 0.59474 0.62245 0.67603 0.72935 0.80193 Alpha virt. eigenvalues -- 0.80235 0.82346 0.85515 0.88831 0.94932 Alpha virt. eigenvalues -- 0.98910 1.02191 1.04577 1.06753 1.12854 Alpha virt. eigenvalues -- 1.20101 1.32638 1.34753 1.35805 1.41148 Alpha virt. eigenvalues -- 1.52740 1.53962 1.66763 1.70343 1.78394 Alpha virt. eigenvalues -- 1.86488 1.88411 1.89568 1.90779 1.91693 Alpha virt. eigenvalues -- 1.93461 1.98971 2.03584 2.05381 2.07552 Alpha virt. eigenvalues -- 2.24699 2.36393 2.38549 2.41031 2.43590 Alpha virt. eigenvalues -- 2.44765 2.52321 2.54710 2.58998 2.70074 Alpha virt. eigenvalues -- 2.71040 2.73067 2.78698 2.81721 2.92367 Alpha virt. eigenvalues -- 2.98031 3.15281 3.25918 3.26647 3.36971 Alpha virt. eigenvalues -- 3.74528 3.93989 4.01469 4.23847 4.43163 Alpha virt. eigenvalues -- 4.64782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547481 -0.054358 -0.054358 0.370489 0.006083 0.006083 2 C -0.054358 4.760764 0.622008 0.004875 0.385100 -0.038777 3 C -0.054358 0.622008 4.760765 0.004875 -0.038777 0.385099 4 H 0.370489 0.004875 0.004875 0.648760 -0.000183 -0.000183 5 H 0.006083 0.385100 -0.038777 -0.000183 0.559219 0.000694 6 H 0.006083 -0.038777 0.385099 -0.000183 0.000694 0.559219 7 H 0.370461 0.004878 0.004878 -0.063051 -0.000183 -0.000183 8 O 0.252742 0.245875 -0.043273 -0.041319 -0.036091 0.002643 9 O 0.252742 -0.043273 0.245875 -0.041319 0.002643 -0.036091 7 8 9 1 C 0.370461 0.252742 0.252742 2 C 0.004878 0.245875 -0.043273 3 C 0.004878 -0.043273 0.245875 4 H -0.063051 -0.041319 -0.041319 5 H -0.000183 -0.036091 0.002643 6 H -0.000183 0.002643 -0.036091 7 H 0.648852 -0.041343 -0.041343 8 O -0.041343 8.202064 -0.038533 9 O -0.041343 -0.038533 8.202063 Mulliken charges: 1 1 C 0.302634 2 C 0.112908 3 C 0.112908 4 H 0.117057 5 H 0.121495 6 H 0.121494 7 H 0.117034 8 O -0.502765 9 O -0.502765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.536725 2 C 0.234403 3 C 0.234402 8 O -0.502765 9 O -0.502765 APT charges: 1 1 C -0.359508 2 C -0.344317 3 C -0.344318 4 H 0.391147 5 H 0.522722 6 H 0.522722 7 H 0.391053 8 O -0.389750 9 O -0.389750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.422692 2 C 0.178404 3 C 0.178403 8 O -0.389750 9 O -0.389750 Electronic spatial extent (au): = 302.7820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4447 Y= 0.0000 Z= 0.0006 Tot= 0.4447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1128 YY= -30.9057 ZZ= -29.2873 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6558 YY= -3.1371 ZZ= -1.5187 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5292 YYY= 0.0001 ZZZ= -0.0008 XYY= -6.8168 XXY= -0.0001 XXZ= -0.0005 XZZ= 3.9357 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7025 YYYY= -158.8444 ZZZZ= -33.6884 XXXY= 0.0002 XXXZ= -0.0043 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -47.7385 XXZZ= -36.5004 YYZZ= -33.0299 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.753568256393D+02 E-N=-9.757302796476D+02 KE= 2.646236920157D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.762 0.000 73.174 -0.001 0.000 30.684 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 -0.034168765 -0.000000094 0.000017630 2 6 0.019469891 -0.017050047 0.000000116 3 6 0.019469268 0.017049030 0.000000271 4 1 0.005660184 0.000000075 -0.005474415 5 1 -0.009908659 -0.000086906 -0.000000324 6 1 -0.009908159 0.000087387 -0.000000267 7 1 0.005663770 0.000000095 0.005464269 8 8 0.001861705 -0.012533790 -0.000003575 9 8 0.001860765 0.012534249 -0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.034168765 RMS 0.010798578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020474146 RMS 0.006452363 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 --- -0.00112 0.01071 0.02249 0.03153 0.07778 Eigenvalues --- 0.08140 0.10184 0.10548 0.10859 0.11345 Eigenvalues --- 0.19487 0.23843 0.24287 0.27649 0.32453 Eigenvalues --- 0.33787 0.35926 0.39084 0.40607 0.40881 Eigenvalues --- 0.53847 RFO step: Lambda=-7.10216137D-03 EMin=-1.12064453D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08535186 RMS(Int)= 0.03055408 Iteration 2 RMS(Cart)= 0.02832634 RMS(Int)= 0.00417960 Iteration 3 RMS(Cart)= 0.00083178 RMS(Int)= 0.00409784 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00409784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 -0.00168 0.00000 -0.00554 -0.00554 2.06848 R2 2.07403 -0.00167 0.00000 0.01129 0.01129 2.08532 R3 2.75591 -0.01421 0.00000 -0.05372 -0.05508 2.70084 R4 2.75591 -0.01421 0.00000 -0.05371 -0.05508 2.70084 R5 2.54261 -0.02047 0.00000 -0.03365 -0.03196 2.51065 R6 2.01898 0.00673 0.00000 0.01643 0.01643 2.03541 R7 2.65159 -0.01012 0.00000 -0.03078 -0.03018 2.62141 R8 2.01898 0.00673 0.00000 0.01642 0.01642 2.03541 R9 2.65159 -0.01012 0.00000 -0.03078 -0.03019 2.62141 A1 2.03339 -0.00762 0.00000 -0.10513 -0.10520 1.92820 A2 1.89212 0.00113 0.00000 0.02092 0.02264 1.91476 A3 1.89212 0.00113 0.00000 0.02092 0.02265 1.91476 A4 1.89214 0.00113 0.00000 0.02337 0.02606 1.91821 A5 1.89214 0.00113 0.00000 0.02337 0.02606 1.91821 A6 1.85399 0.00414 0.00000 0.02764 0.01480 1.86879 A7 2.38579 -0.00852 0.00000 -0.07135 -0.06897 2.31681 A8 1.93033 0.00236 0.00000 0.00305 -0.00224 1.92808 A9 1.96707 0.00616 0.00000 0.06830 0.07049 2.03756 A10 2.38579 -0.00852 0.00000 -0.07135 -0.06897 2.31681 A11 1.93033 0.00236 0.00000 0.00304 -0.00225 1.92808 A12 1.96707 0.00616 0.00000 0.06830 0.07049 2.03756 A13 1.85507 -0.00443 0.00000 -0.01693 -0.02886 1.82621 A14 1.85507 -0.00443 0.00000 -0.01693 -0.02886 1.82621 D1 -2.03072 -0.00401 0.00000 -0.32534 -0.32431 -2.35504 D2 2.02998 0.00400 0.00000 -0.22369 -0.22526 1.80472 D3 -0.00039 0.00000 0.00000 -0.27654 -0.27778 -0.27817 D4 2.03072 0.00401 0.00000 0.32534 0.32431 2.35504 D5 -2.02998 -0.00400 0.00000 0.22369 0.22526 -1.80472 D6 0.00039 0.00000 0.00000 0.27654 0.27778 0.27817 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14156 0.00000 0.00000 0.04643 0.04347 -3.09809 D9 3.14156 0.00000 0.00000 -0.04644 -0.04347 3.09809 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 0.00000 0.17732 0.17484 0.17509 D12 -3.14137 0.00000 0.00000 0.14280 0.13909 -3.00228 D13 -0.00025 0.00000 0.00000 -0.17732 -0.17484 -0.17509 D14 3.14137 0.00000 0.00000 -0.14280 -0.13909 3.00227 Item Value Threshold Converged? Maximum Force 0.020474 0.000450 NO RMS Force 0.006452 0.000300 NO Maximum Displacement 0.299100 0.001800 NO RMS Displacement 0.109872 0.001200 NO Predicted change in Energy=-4.055796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401067 1.904025 0.029822 2 6 0 -1.726207 2.568308 -0.016958 3 6 0 -1.726202 1.239727 -0.016959 4 1 0 1.151565 1.904027 0.826620 5 1 0 -2.513881 3.299348 -0.089580 6 1 0 -2.513871 0.508681 -0.089582 7 1 0 0.888899 1.904027 -0.959994 8 8 0 -0.438523 3.053460 0.158522 9 8 0 -0.438515 0.754584 0.158521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229070 0.000000 3 C 2.229069 1.328581 0.000000 4 H 1.094594 3.071557 3.071557 0.000000 5 H 3.233899 1.077091 2.206298 4.027634 0.000000 6 H 3.233899 2.206298 1.077091 4.027634 2.790667 7 H 1.103502 2.858210 2.858209 1.805820 3.779345 8 O 1.429222 1.387189 2.231263 2.072663 2.104548 9 O 1.429222 2.231263 1.387189 2.072663 3.293102 6 7 8 9 6 H 0.000000 7 H 3.779345 0.000000 8 O 3.293102 2.081904 0.000000 9 O 2.104548 2.081904 2.298876 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 1.143499 0.000000 0.082255 2 6 0 -0.983603 -0.664290 0.028321 3 6 0 -0.983603 0.664290 0.028321 4 1 0 1.930861 0.000000 -0.678137 5 1 0 -1.773828 -1.395334 0.063589 6 1 0 -1.773829 1.395333 0.063590 7 1 0 1.583946 0.000000 1.094047 8 8 0 0.310944 -1.149438 -0.086029 9 8 0 0.310943 1.149438 -0.086029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9222426 8.5962398 4.5361046 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6736195255 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.18D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.009183 -0.000003 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.116311603 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -0.001668061 -0.000000017 0.001885474 2 6 -0.000334206 0.000898829 -0.000167239 3 6 -0.000334256 -0.000898847 -0.000167192 4 1 -0.000013230 -0.000000003 -0.000131226 5 1 -0.000711139 -0.000131054 -0.000098531 6 1 -0.000711104 0.000131085 -0.000098504 7 1 -0.000764959 -0.000000003 -0.000515876 8 8 0.002268453 0.001335308 -0.000353425 9 8 0.002268503 -0.001335298 -0.000353481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268503 RMS 0.000948183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058680 RMS 0.000678455 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= -3.85D-03 DEPred=-4.06D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 5.0454D-01 2.3511D+00 Trust test= 9.49D-01 RLast= 7.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00133 0.01069 0.02244 0.03147 0.08000 Eigenvalues --- 0.08118 0.09507 0.10638 0.10854 0.11337 Eigenvalues --- 0.19439 0.23737 0.24344 0.26968 0.32453 Eigenvalues --- 0.33735 0.35371 0.38430 0.40601 0.40854 Eigenvalues --- 0.54214 RFO step: Lambda=-1.33733851D-03 EMin=-1.33296055D-03 I= 1 Eig= -1.33D-03 Dot1= 4.46D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.46D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.31D-06. Quartic linear search produced a step of 0.02210. Iteration 1 RMS(Cart)= 0.07793604 RMS(Int)= 0.01232009 Iteration 2 RMS(Cart)= 0.01230927 RMS(Int)= 0.00297757 Iteration 3 RMS(Cart)= 0.00009152 RMS(Int)= 0.00297613 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00297613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06848 -0.00010 -0.00012 -0.00683 -0.00695 2.06153 R2 2.08532 0.00012 0.00025 0.00650 0.00675 2.09206 R3 2.70084 -0.00023 -0.00122 0.00136 -0.00113 2.69971 R4 2.70084 -0.00023 -0.00122 0.00136 -0.00113 2.69971 R5 2.51065 0.00142 -0.00071 0.00599 0.00689 2.51754 R6 2.03541 0.00044 0.00036 -0.00140 -0.00103 2.03437 R7 2.62141 0.00123 -0.00067 0.00331 0.00318 2.62459 R8 2.03541 0.00044 0.00036 -0.00139 -0.00103 2.03437 R9 2.62141 0.00123 -0.00067 0.00331 0.00318 2.62459 A1 1.92820 0.00045 -0.00232 0.00705 0.00455 1.93275 A2 1.91476 -0.00028 0.00050 0.00150 0.00458 1.91935 A3 1.91476 -0.00028 0.00050 0.00150 0.00458 1.91935 A4 1.91821 -0.00096 0.00058 0.00571 0.00798 1.92619 A5 1.91821 -0.00096 0.00058 0.00571 0.00798 1.92619 A6 1.86879 0.00206 0.00033 -0.02231 -0.03090 1.83790 A7 2.31681 -0.00065 -0.00152 0.00934 0.00950 2.32631 A8 1.92808 0.00013 -0.00005 -0.00854 -0.01238 1.91571 A9 2.03756 0.00052 0.00156 -0.00198 0.00120 2.03876 A10 2.31681 -0.00065 -0.00152 0.00934 0.00950 2.32631 A11 1.92808 0.00013 -0.00005 -0.00854 -0.01238 1.91571 A12 2.03756 0.00052 0.00156 -0.00198 0.00120 2.03876 A13 1.82621 -0.00110 -0.00064 -0.01860 -0.02839 1.79782 A14 1.82621 -0.00110 -0.00064 -0.01860 -0.02839 1.79782 D1 -2.35504 -0.00050 -0.00717 -0.21247 -0.21801 -2.57304 D2 1.80472 -0.00026 -0.00498 -0.22588 -0.23195 1.57278 D3 -0.27817 0.00021 -0.00614 -0.22279 -0.22777 -0.50594 D4 2.35504 0.00050 0.00717 0.21247 0.21801 2.57304 D5 -1.80472 0.00026 0.00498 0.22588 0.23195 -1.57277 D6 0.27817 -0.00021 0.00614 0.22279 0.22777 0.50594 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09809 -0.00021 0.00096 0.03524 0.03571 -3.06238 D9 3.09809 0.00021 -0.00096 -0.03524 -0.03571 3.06238 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.17509 -0.00037 0.00386 0.14011 0.14263 0.31772 D12 -3.00228 -0.00022 0.00307 0.11148 0.11382 -2.88845 D13 -0.17509 0.00037 -0.00386 -0.14011 -0.14263 -0.31772 D14 3.00227 0.00022 -0.00307 -0.11148 -0.11382 2.88845 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.261537 0.001800 NO RMS Displacement 0.088150 0.001200 NO Predicted change in Energy=-3.066645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388775 1.904025 0.051693 2 6 0 -1.711845 2.570129 -0.030801 3 6 0 -1.711841 1.237906 -0.030802 4 1 0 1.226794 1.904027 0.750135 5 1 0 -2.484399 3.308276 -0.162141 6 1 0 -2.484389 0.499754 -0.162143 7 1 0 0.750500 1.904026 -0.994618 8 8 0 -0.444635 3.039726 0.289546 9 8 0 -0.444628 0.768317 0.289545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.205246 0.000000 3 C 2.205246 1.332224 0.000000 4 H 1.090915 3.112741 3.112741 0.000000 5 H 3.205117 1.076545 2.213714 4.071500 0.000000 6 H 3.205117 2.213714 1.076545 4.071500 2.808521 7 H 1.107073 2.726862 2.726862 1.808595 3.623465 8 O 1.428624 1.388872 2.225981 2.072590 2.106365 9 O 1.428624 2.225981 1.388872 2.072590 3.288780 6 7 8 9 6 H 0.000000 7 H 3.623465 0.000000 8 O 3.288780 2.089794 0.000000 9 O 2.106365 2.089794 2.271409 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 1.124855 0.000000 0.152750 2 6 0 -0.974921 -0.666112 0.051029 3 6 0 -0.974920 0.666112 0.051030 4 1 0 2.020801 -0.000001 -0.469646 5 1 0 -1.756004 -1.404260 0.114233 6 1 0 -1.756003 1.404261 0.114234 7 1 0 1.393591 0.000000 1.226711 8 8 0 0.315470 -1.135705 -0.157149 9 8 0 0.315471 1.135704 -0.157150 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9683937 8.5997163 4.6214911 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1051536075 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.18D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.008176 0.000000 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.115424249 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.005467627 0.000000071 0.007595759 2 6 -0.000512352 -0.000996273 0.001518537 3 6 -0.000512615 0.000996327 0.001518585 4 1 -0.000516414 -0.000000015 0.001050029 5 1 -0.001568671 -0.000296740 -0.000424247 6 1 -0.001568656 0.000296724 -0.000424214 7 1 -0.002770495 -0.000000023 0.000332013 8 8 0.006458327 0.002632909 -0.005583209 9 8 0.006458503 -0.002632980 -0.005583252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007595759 RMS 0.003156167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006073873 RMS 0.002013764 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 -0.94394. Iteration 1 RMS(Cart)= 0.07962986 RMS(Int)= 0.00694636 Iteration 2 RMS(Cart)= 0.00692373 RMS(Int)= 0.00015695 Iteration 3 RMS(Cart)= 0.00004247 RMS(Int)= 0.00015258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06153 0.00028 0.00656 0.00000 0.00656 2.06809 R2 2.09206 -0.00122 -0.00637 0.00000 -0.00637 2.08570 R3 2.69971 -0.00277 0.00107 0.00000 0.00113 2.70084 R4 2.69971 -0.00277 0.00107 0.00000 0.00113 2.70084 R5 2.51754 0.00067 -0.00650 0.00000 -0.00658 2.51096 R6 2.03437 0.00097 0.00097 0.00000 0.00097 2.03535 R7 2.62459 0.00231 -0.00300 0.00000 -0.00303 2.62156 R8 2.03437 0.00097 0.00097 0.00000 0.00097 2.03535 R9 2.62459 0.00231 -0.00300 0.00000 -0.00303 2.62156 A1 1.93275 0.00191 -0.00430 0.00000 -0.00429 1.92846 A2 1.91935 -0.00057 -0.00432 0.00000 -0.00445 1.91490 A3 1.91935 -0.00057 -0.00432 0.00000 -0.00445 1.91490 A4 1.92619 -0.00336 -0.00753 0.00000 -0.00764 1.91856 A5 1.92619 -0.00336 -0.00753 0.00000 -0.00764 1.91856 A6 1.83790 0.00607 0.02916 0.00000 0.02962 1.86752 A7 2.32631 -0.00157 -0.00897 0.00000 -0.00905 2.31726 A8 1.91571 0.00067 0.01168 0.00000 0.01188 1.92758 A9 2.03876 0.00098 -0.00113 0.00000 -0.00122 2.03754 A10 2.32631 -0.00157 -0.00897 0.00000 -0.00905 2.31726 A11 1.91571 0.00067 0.01168 0.00000 0.01188 1.92758 A12 2.03876 0.00098 -0.00113 0.00000 -0.00122 2.03754 A13 1.79782 -0.00272 0.02680 0.00000 0.02728 1.82509 A14 1.79782 -0.00272 0.02680 0.00000 0.02728 1.82509 D1 -2.57304 -0.00010 0.20579 0.00000 0.20571 -2.36733 D2 1.57278 0.00012 0.21895 0.00000 0.21901 1.79179 D3 -0.50594 0.00234 0.21500 0.00000 0.21497 -0.29097 D4 2.57304 0.00010 -0.20579 0.00000 -0.20571 2.36733 D5 -1.57277 -0.00012 -0.21895 0.00000 -0.21901 -1.79179 D6 0.50594 -0.00234 -0.21500 0.00000 -0.21497 0.29097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.06238 -0.00145 -0.03371 0.00000 -0.03369 -3.09607 D9 3.06238 0.00145 0.03371 0.00000 0.03369 3.09607 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.31772 -0.00262 -0.13464 0.00000 -0.13459 0.18313 D12 -2.88845 -0.00157 -0.10744 0.00000 -0.10742 -2.99587 D13 -0.31772 0.00262 0.13464 0.00000 0.13459 -0.18313 D14 2.88845 0.00157 0.10744 0.00000 0.10742 2.99587 Item Value Threshold Converged? Maximum Force 0.006074 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.247767 0.001800 NO RMS Displacement 0.083314 0.001200 NO Predicted change in Energy=-2.841433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400607 1.904025 0.031107 2 6 0 -1.725654 2.568388 -0.017736 3 6 0 -1.725650 1.239647 -0.017737 4 1 0 1.156290 1.904027 0.822704 5 1 0 -2.512666 3.299762 -0.093657 6 1 0 -2.512657 0.508268 -0.093659 7 1 0 0.881612 1.904027 -0.962268 8 8 0 -0.438779 3.052919 0.165830 9 8 0 -0.438772 0.755124 0.165829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228172 0.000000 3 C 2.228172 1.328742 0.000000 4 H 1.094387 3.074625 3.074625 0.000000 5 H 3.232771 1.077060 2.206634 4.031009 0.000000 6 H 3.232771 2.206634 1.077060 4.031009 2.791494 7 H 1.103703 2.851553 2.851553 1.805983 3.771430 8 O 1.429223 1.387268 2.231074 2.072603 2.104583 9 O 1.429223 2.231074 1.387268 2.072603 3.292955 6 7 8 9 6 H 0.000000 7 H 3.771430 0.000000 8 O 3.292955 2.082305 0.000000 9 O 2.104583 2.082305 2.297795 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 1.142797 0.000000 0.086117 2 6 0 -0.983272 -0.664371 0.029617 3 6 0 -0.983272 0.664371 0.029617 4 1 0 1.936751 0.000000 -0.667091 5 1 0 -1.773075 -1.395747 0.066475 6 1 0 -1.773075 1.395747 0.066476 7 1 0 1.574025 0.000000 1.102090 8 8 0 0.311116 -1.148897 -0.090003 9 8 0 0.311115 1.148897 -0.090003 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9238581 8.5961974 4.5393725 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6887375020 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.18D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000431 0.000000 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 -0.007749 0.000000 Ang= -0.89 deg. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.116313284 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.001913038 0.000000056 0.002089007 2 6 -0.000299246 0.000811190 -0.000127701 3 6 -0.000299445 -0.000811090 -0.000127678 4 1 -0.000047142 -0.000000015 -0.000107589 5 1 -0.000755441 -0.000138904 -0.000110056 6 1 -0.000755446 0.000138873 -0.000110032 7 1 -0.000859484 -0.000000019 -0.000508042 8 8 0.002464521 0.001351467 -0.000498939 9 8 0.002464720 -0.001351558 -0.000498971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464720 RMS 0.001019549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254863 RMS 0.000725767 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 --- 0.00212 0.01069 0.02247 0.03147 0.08028 Eigenvalues --- 0.08116 0.09881 0.10854 0.10988 0.11338 Eigenvalues --- 0.19435 0.23728 0.24447 0.29956 0.32490 Eigenvalues --- 0.33993 0.35319 0.39224 0.40601 0.40959 Eigenvalues --- 0.54269 RFO step: Lambda=-9.00592796D-05 EMin= 2.12096474D-03 Quartic linear search produced a step of 0.02117. Iteration 1 RMS(Cart)= 0.01268133 RMS(Int)= 0.00013162 Iteration 2 RMS(Cart)= 0.00014634 RMS(Int)= 0.00003887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06809 -0.00011 -0.00001 -0.00141 -0.00142 2.06667 R2 2.08570 0.00008 0.00001 0.00112 0.00113 2.08683 R3 2.70084 -0.00037 0.00000 -0.00142 -0.00142 2.69942 R4 2.70084 -0.00037 0.00000 -0.00142 -0.00142 2.69942 R5 2.51096 0.00137 0.00001 0.00218 0.00220 2.51316 R6 2.03535 0.00047 0.00000 0.00127 0.00127 2.03662 R7 2.62156 0.00125 0.00000 0.00373 0.00374 2.62530 R8 2.03535 0.00047 0.00000 0.00127 0.00127 2.03662 R9 2.62156 0.00125 0.00000 0.00373 0.00374 2.62530 A1 1.92846 0.00051 0.00001 0.00372 0.00373 1.93219 A2 1.91490 -0.00031 0.00000 0.00142 0.00142 1.91632 A3 1.91490 -0.00031 0.00000 0.00142 0.00142 1.91632 A4 1.91856 -0.00105 0.00001 -0.00605 -0.00600 1.91255 A5 1.91856 -0.00105 0.00001 -0.00605 -0.00600 1.91255 A6 1.86752 0.00225 -0.00003 0.00557 0.00544 1.87296 A7 2.31726 -0.00070 0.00001 -0.00704 -0.00700 2.31026 A8 1.92758 0.00016 -0.00001 0.00038 0.00033 1.92792 A9 2.03754 0.00055 0.00000 0.00656 0.00658 2.04412 A10 2.31726 -0.00070 0.00001 -0.00703 -0.00700 2.31026 A11 1.92758 0.00016 -0.00001 0.00038 0.00033 1.92792 A12 2.03754 0.00055 0.00000 0.00656 0.00658 2.04412 A13 1.82509 -0.00121 -0.00002 -0.00746 -0.00757 1.81752 A14 1.82509 -0.00121 -0.00002 -0.00746 -0.00757 1.81752 D1 -2.36733 -0.00050 -0.00026 -0.03004 -0.03030 -2.39764 D2 1.79179 -0.00026 -0.00027 -0.03168 -0.03198 1.75981 D3 -0.29097 0.00027 -0.00027 -0.02434 -0.02464 -0.31561 D4 2.36733 0.00050 0.00026 0.03004 0.03030 2.39764 D5 -1.79179 0.00026 0.00027 0.03168 0.03198 -1.75981 D6 0.29097 -0.00027 0.00027 0.02434 0.02464 0.31561 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09607 -0.00025 0.00004 0.00240 0.00240 -3.09367 D9 3.09607 0.00025 -0.00004 -0.00240 -0.00241 3.09367 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.18313 -0.00044 0.00017 0.01439 0.01449 0.19762 D12 -2.99587 -0.00026 0.00014 0.01204 0.01213 -2.98375 D13 -0.18313 0.00044 -0.00017 -0.01438 -0.01449 -0.19762 D14 2.99587 0.00026 -0.00014 -0.01204 -0.01213 2.98375 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.044586 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-4.536563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398574 1.904025 0.036976 2 6 0 -1.721463 2.568970 -0.019226 3 6 0 -1.721459 1.239065 -0.019226 4 1 0 1.167944 1.904027 0.814220 5 1 0 -2.513158 3.295240 -0.104401 6 1 0 -2.513149 0.512789 -0.104403 7 1 0 0.858019 1.904027 -0.967211 8 8 0 -0.435492 3.054623 0.181843 9 8 0 -0.435484 0.753421 0.181841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222581 0.000000 3 C 2.222582 1.329905 0.000000 4 H 1.093636 3.079847 3.079847 0.000000 5 H 3.230116 1.077731 2.204972 4.041021 0.000000 6 H 3.230117 2.204972 1.077731 4.041021 2.782451 7 H 1.104301 2.827464 2.827464 1.808190 3.747632 8 O 1.428471 1.389247 2.233918 2.072385 2.111049 9 O 1.428471 2.233918 1.389247 2.072385 3.295377 6 7 8 9 6 H 0.000000 7 H 3.747632 0.000000 8 O 3.295377 2.077827 0.000000 9 O 2.111049 2.077827 2.301202 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 1.138151 0.000000 0.093324 2 6 0 -0.981726 -0.664953 0.031447 3 6 0 -0.981726 0.664953 0.031447 4 1 0 1.949586 0.000000 -0.639895 5 1 0 -1.776932 -1.391225 0.072429 6 1 0 -1.776932 1.391226 0.072429 7 1 0 1.540994 0.000000 1.121526 8 8 0 0.313443 -1.150601 -0.097737 9 8 0 0.313444 1.150601 -0.097737 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9406437 8.5682982 4.5418539 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6473471950 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001446 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.116364029 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000188043 0.000000046 0.000434421 2 6 -0.000028477 0.000029545 -0.000024319 3 6 -0.000028487 -0.000029499 -0.000024341 4 1 -0.000021206 -0.000000008 0.000052308 5 1 0.000002346 0.000014912 0.000007012 6 1 0.000002326 -0.000014944 0.000007010 7 1 -0.000307390 -0.000000009 -0.000079510 8 8 0.000284454 0.000178695 -0.000186301 9 8 0.000284477 -0.000178738 -0.000186280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434421 RMS 0.000152548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371890 RMS 0.000120347 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= -5.07D-05 DEPred=-4.54D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 8.4853D-01 2.3783D-01 Trust test= 1.12D+00 RLast= 7.93D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00357 0.01069 0.02246 0.03145 0.08010 Eigenvalues --- 0.08112 0.10296 0.10853 0.10942 0.11336 Eigenvalues --- 0.19427 0.23711 0.24375 0.28891 0.32521 Eigenvalues --- 0.33867 0.35217 0.38536 0.40600 0.41056 Eigenvalues --- 0.54125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.15271493D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14375 -0.14375 Iteration 1 RMS(Cart)= 0.00189218 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 0.00002 -0.00020 0.00008 -0.00013 2.06655 R2 2.08683 -0.00006 0.00016 -0.00025 -0.00009 2.08674 R3 2.69942 -0.00012 -0.00020 -0.00010 -0.00030 2.69912 R4 2.69942 -0.00012 -0.00020 -0.00010 -0.00030 2.69912 R5 2.51316 0.00016 0.00032 -0.00005 0.00026 2.51342 R6 2.03662 0.00001 0.00018 -0.00014 0.00004 2.03666 R7 2.62530 0.00007 0.00054 -0.00016 0.00037 2.62567 R8 2.03662 0.00001 0.00018 -0.00014 0.00004 2.03666 R9 2.62530 0.00007 0.00054 -0.00016 0.00037 2.62567 A1 1.93219 0.00019 0.00054 0.00142 0.00196 1.93415 A2 1.91632 -0.00004 0.00020 0.00018 0.00039 1.91671 A3 1.91632 -0.00004 0.00020 0.00018 0.00039 1.91671 A4 1.91255 -0.00024 -0.00086 -0.00101 -0.00187 1.91069 A5 1.91255 -0.00024 -0.00086 -0.00101 -0.00187 1.91069 A6 1.87296 0.00037 0.00078 0.00018 0.00095 1.87391 A7 2.31026 0.00000 -0.00101 0.00088 -0.00013 2.31013 A8 1.92792 0.00004 0.00005 0.00006 0.00010 1.92802 A9 2.04412 -0.00003 0.00095 -0.00094 0.00000 2.04412 A10 2.31026 0.00000 -0.00101 0.00088 -0.00013 2.31013 A11 1.92792 0.00004 0.00005 0.00006 0.00010 1.92802 A12 2.04412 -0.00003 0.00095 -0.00094 0.00000 2.04412 A13 1.81752 -0.00020 -0.00109 0.00005 -0.00105 1.81647 A14 1.81752 -0.00020 -0.00109 0.00005 -0.00105 1.81647 D1 -2.39764 -0.00006 -0.00436 0.00060 -0.00376 -2.40139 D2 1.75981 -0.00012 -0.00460 -0.00063 -0.00523 1.75457 D3 -0.31561 0.00009 -0.00354 0.00103 -0.00252 -0.31813 D4 2.39764 0.00006 0.00436 -0.00060 0.00376 2.40139 D5 -1.75981 0.00012 0.00460 0.00063 0.00523 -1.75457 D6 0.31561 -0.00009 0.00354 -0.00103 0.00252 0.31813 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09367 -0.00005 0.00035 0.00027 0.00061 -3.09306 D9 3.09367 0.00005 -0.00035 -0.00027 -0.00061 3.09306 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19762 -0.00010 0.00208 -0.00065 0.00142 0.19904 D12 -2.98375 -0.00007 0.00174 -0.00083 0.00091 -2.98284 D13 -0.19762 0.00010 -0.00208 0.00065 -0.00142 -0.19904 D14 2.98375 0.00007 -0.00174 0.00083 -0.00091 2.98284 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008532 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-1.484262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398248 1.904025 0.038092 2 6 0 -1.720801 2.569040 -0.019633 3 6 0 -1.720797 1.238995 -0.019634 4 1 0 1.169272 1.904027 0.813601 5 1 0 -2.512511 3.295224 -0.105704 6 1 0 -2.512501 0.512806 -0.105705 7 1 0 0.853504 1.904027 -0.967952 8 8 0 -0.435045 3.054894 0.183675 9 8 0 -0.435037 0.753150 0.183674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221699 0.000000 3 C 2.221699 1.330045 0.000000 4 H 1.093569 3.080429 3.080429 0.000000 5 H 3.229338 1.077755 2.205062 4.041791 0.000000 6 H 3.229339 2.205062 1.077755 4.041791 2.782418 7 H 1.104256 2.822870 2.822870 1.809321 3.742854 8 O 1.428311 1.389444 2.234274 2.072471 2.111246 9 O 1.428311 2.234274 1.389445 2.072471 3.295721 6 7 8 9 6 H 0.000000 7 H 3.742854 0.000000 8 O 3.295721 2.076318 0.000000 9 O 2.111246 2.076318 2.301744 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 1.137459 0.000000 0.094019 2 6 0 -0.981455 -0.665023 0.031613 3 6 0 -0.981455 0.665023 0.031613 4 1 0 1.951176 0.000000 -0.636568 5 1 0 -1.776767 -1.391209 0.072697 6 1 0 -1.776767 1.391209 0.072698 7 1 0 1.534994 0.000000 1.124236 8 8 0 0.313754 -1.150872 -0.098533 9 8 0 0.313755 1.150872 -0.098533 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9454447 8.5638388 4.5425419 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6504166830 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000241 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.116365557 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021995 -0.000000062 0.000029595 2 6 0.000006182 0.000000799 -0.000000273 3 6 0.000006273 -0.000000878 -0.000000247 4 1 0.000000375 0.000000010 -0.000003210 5 1 0.000006253 -0.000000850 0.000003115 6 1 0.000006280 0.000000888 0.000003119 7 1 -0.000008430 0.000000011 -0.000000204 8 8 0.000002571 0.000022344 -0.000015935 9 8 0.000002490 -0.000022263 -0.000015961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029595 RMS 0.000010778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026134 RMS 0.000008481 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= -1.53D-06 DEPred=-1.48D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2430D-02 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00385 0.01069 0.02240 0.03145 0.08025 Eigenvalues --- 0.08111 0.10323 0.10633 0.10852 0.11336 Eigenvalues --- 0.19427 0.23709 0.24326 0.28519 0.32516 Eigenvalues --- 0.33889 0.35206 0.38366 0.40600 0.40983 Eigenvalues --- 0.53938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05634 -0.06310 0.00676 Iteration 1 RMS(Cart)= 0.00019202 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08674 0.00000 -0.00001 -0.00001 -0.00002 2.08672 R3 2.69912 0.00000 -0.00001 0.00003 0.00003 2.69914 R4 2.69912 0.00000 -0.00001 0.00003 0.00003 2.69914 R5 2.51342 0.00001 0.00000 0.00000 0.00000 2.51342 R6 2.03666 -0.00001 -0.00001 -0.00001 -0.00001 2.03665 R7 2.62567 -0.00001 0.00000 -0.00003 -0.00003 2.62564 R8 2.03666 -0.00001 -0.00001 -0.00001 -0.00001 2.03665 R9 2.62567 -0.00001 0.00000 -0.00003 -0.00003 2.62564 A1 1.93415 0.00000 0.00009 -0.00010 -0.00001 1.93413 A2 1.91671 0.00000 0.00001 0.00001 0.00002 1.91672 A3 1.91671 0.00000 0.00001 0.00001 0.00002 1.91672 A4 1.91069 -0.00001 -0.00006 0.00000 -0.00006 1.91063 A5 1.91069 -0.00001 -0.00006 0.00000 -0.00006 1.91063 A6 1.87391 0.00003 0.00002 0.00009 0.00010 1.87401 A7 2.31013 0.00000 0.00004 -0.00003 0.00001 2.31014 A8 1.92802 0.00001 0.00000 0.00004 0.00005 1.92806 A9 2.04412 -0.00001 -0.00004 -0.00001 -0.00006 2.04406 A10 2.31013 0.00000 0.00004 -0.00003 0.00001 2.31014 A11 1.92802 0.00001 0.00000 0.00004 0.00005 1.92806 A12 2.04412 -0.00001 -0.00004 -0.00001 -0.00006 2.04406 A13 1.81647 -0.00002 -0.00001 0.00001 0.00000 1.81647 A14 1.81647 -0.00002 -0.00001 0.00001 0.00000 1.81647 D1 -2.40139 -0.00001 -0.00001 0.00044 0.00043 -2.40096 D2 1.75457 0.00000 -0.00008 0.00056 0.00048 1.75505 D3 -0.31813 0.00001 0.00002 0.00050 0.00053 -0.31760 D4 2.40139 0.00001 0.00001 -0.00044 -0.00043 2.40096 D5 -1.75457 0.00000 0.00008 -0.00056 -0.00048 -1.75505 D6 0.31813 -0.00001 -0.00002 -0.00050 -0.00053 0.31760 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09306 0.00000 0.00002 0.00000 0.00002 -3.09304 D9 3.09306 0.00000 -0.00002 0.00000 -0.00002 3.09304 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19904 -0.00001 -0.00002 -0.00032 -0.00033 0.19871 D12 -2.98284 -0.00001 -0.00003 -0.00032 -0.00035 -2.98319 D13 -0.19904 0.00001 0.00002 0.00032 0.00033 -0.19871 D14 2.98284 0.00001 0.00003 0.00032 0.00035 2.98319 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-8.878782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1043 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(2,3) 1.33 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0778 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.8184 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8192 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8192 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4744 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4744 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3669 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.3607 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4672 -DE/DX = 0.0 ! ! A9 A(5,2,8) 117.1196 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.3607 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4672 -DE/DX = 0.0 ! ! A12 A(6,3,9) 117.1196 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0759 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0759 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.5896 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5297 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.2275 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.5896 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5297 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.2275 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2192 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2192 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.4043 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.904 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.4043 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398248 1.904025 0.038092 2 6 0 -1.720801 2.569040 -0.019633 3 6 0 -1.720797 1.238995 -0.019634 4 1 0 1.169272 1.904027 0.813601 5 1 0 -2.512511 3.295224 -0.105704 6 1 0 -2.512501 0.512806 -0.105705 7 1 0 0.853504 1.904027 -0.967952 8 8 0 -0.435045 3.054894 0.183675 9 8 0 -0.435037 0.753150 0.183674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221699 0.000000 3 C 2.221699 1.330045 0.000000 4 H 1.093569 3.080429 3.080429 0.000000 5 H 3.229338 1.077755 2.205062 4.041791 0.000000 6 H 3.229339 2.205062 1.077755 4.041791 2.782418 7 H 1.104256 2.822870 2.822870 1.809321 3.742854 8 O 1.428311 1.389444 2.234274 2.072471 2.111246 9 O 1.428311 2.234274 1.389445 2.072471 3.295721 6 7 8 9 6 H 0.000000 7 H 3.742854 0.000000 8 O 3.295721 2.076318 0.000000 9 O 2.111246 2.076318 2.301744 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 1.137459 0.000000 0.094019 2 6 0 -0.981455 -0.665023 0.031613 3 6 0 -0.981455 0.665023 0.031613 4 1 0 1.951176 0.000000 -0.636568 5 1 0 -1.776767 -1.391209 0.072697 6 1 0 -1.776767 1.391209 0.072698 7 1 0 1.534994 0.000000 1.124236 8 8 0 0.313754 -1.150872 -0.098533 9 8 0 0.313755 1.150872 -0.098533 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9454447 8.5638388 4.5425419 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17707 -19.17707 -10.29361 -10.23527 -10.23437 Alpha occ. eigenvalues -- -1.10933 -1.01363 -0.76942 -0.64997 -0.61256 Alpha occ. eigenvalues -- -0.53866 -0.50449 -0.45136 -0.44124 -0.38817 Alpha occ. eigenvalues -- -0.36720 -0.35216 -0.33772 -0.19618 Alpha virt. eigenvalues -- 0.03666 0.11489 0.11924 0.13072 0.14018 Alpha virt. eigenvalues -- 0.16653 0.16662 0.19408 0.32239 0.39116 Alpha virt. eigenvalues -- 0.48145 0.51763 0.53228 0.54447 0.57781 Alpha virt. eigenvalues -- 0.60208 0.62275 0.66286 0.72277 0.79519 Alpha virt. eigenvalues -- 0.81542 0.82002 0.85142 0.88791 0.94431 Alpha virt. eigenvalues -- 1.00350 1.02764 1.05521 1.05529 1.13576 Alpha virt. eigenvalues -- 1.21006 1.26315 1.34509 1.39755 1.40806 Alpha virt. eigenvalues -- 1.50473 1.53025 1.67011 1.70351 1.78946 Alpha virt. eigenvalues -- 1.86815 1.87158 1.92584 1.92607 1.94237 Alpha virt. eigenvalues -- 1.94726 2.04733 2.05389 2.06629 2.08205 Alpha virt. eigenvalues -- 2.23168 2.39380 2.40637 2.43150 2.44716 Alpha virt. eigenvalues -- 2.50402 2.51149 2.57027 2.61902 2.66675 Alpha virt. eigenvalues -- 2.71827 2.76508 2.78967 2.82693 2.93709 Alpha virt. eigenvalues -- 3.01323 3.14378 3.23102 3.25744 3.40211 Alpha virt. eigenvalues -- 3.71515 3.93294 4.07583 4.24888 4.43433 Alpha virt. eigenvalues -- 4.60568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536100 -0.059275 -0.059275 0.380813 0.006105 0.006105 2 C -0.059275 4.763418 0.628893 0.004391 0.383792 -0.040694 3 C -0.059275 0.628893 4.763419 0.004391 -0.040694 0.383792 4 H 0.380813 0.004391 0.004391 0.625895 -0.000207 -0.000207 5 H 0.006105 0.383792 -0.040694 -0.000207 0.559773 0.000988 6 H 0.006105 -0.040694 0.383792 -0.000207 0.000988 0.559773 7 H 0.361590 0.007265 0.007265 -0.068947 -0.000046 -0.000046 8 O 0.264412 0.250187 -0.047970 -0.031773 -0.033526 0.002715 9 O 0.264412 -0.047970 0.250187 -0.031773 0.002715 -0.033526 7 8 9 1 C 0.361590 0.264412 0.264412 2 C 0.007265 0.250187 -0.047970 3 C 0.007265 -0.047970 0.250187 4 H -0.068947 -0.031773 -0.031773 5 H -0.000046 -0.033526 0.002715 6 H -0.000046 0.002715 -0.033526 7 H 0.704770 -0.053815 -0.053815 8 O -0.053815 8.179316 -0.042347 9 O -0.053815 -0.042347 8.179316 Mulliken charges: 1 1 C 0.299014 2 C 0.109993 3 C 0.109992 4 H 0.117417 5 H 0.121100 6 H 0.121101 7 H 0.095780 8 O -0.487198 9 O -0.487198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512210 2 C 0.231093 3 C 0.231093 8 O -0.487198 9 O -0.487198 Electronic spatial extent (au): = 296.4643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5858 Y= 0.0000 Z= 0.3904 Tot= 0.7040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0303 YY= -30.8890 ZZ= -29.5325 XY= 0.0000 XZ= -0.0943 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7869 YY= -3.0717 ZZ= -1.7152 XY= 0.0000 XZ= -0.0943 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1371 YYY= 0.0000 ZZZ= -0.8289 XYY= -6.2721 XXY= 0.0000 XXZ= -0.3987 XZZ= 3.2639 YZZ= 0.0000 YYZ= 0.3629 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8464 YYYY= -155.1925 ZZZZ= -35.2106 XXXY= 0.0000 XXXZ= -3.0603 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1470 ZZZY= 0.0000 XXYY= -46.8339 XXZZ= -36.7111 YYZZ= -32.3377 XXYZ= 0.0000 YYXZ= -0.0862 ZZXY= 0.0000 N-N= 1.776504166830D+02 E-N=-9.803204034672D+02 KE= 2.647892565374D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|YW14115|1 3-Dec-2017|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,0.3982479149,1.904024 8296,0.0380915615|C,-1.7208009837,2.569040005,-0.0196329702|C,-1.72079 65231,1.2389949832,-0.0196337248|H,1.169272118,1.9040270411,0.81360107 76|H,-2.5125105363,3.2952239614,-0.1057035443|H,-2.5125010387,0.512805 5033,-0.1057050542|H,0.8535035527,1.9040267991,-0.9679519404|O,-0.4350 453908,3.0548937169,0.1836748503|O,-0.4350373431,0.7531498204,0.183673 7444||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163656|RMSD=7.144e-0 09|RMSF=1.078e-005|Dipole=-0.2214173,0.0000002,-0.1664048|Quadrupole=3 .5355307,-2.2837564,-1.2517743,0.0000201,0.3430363,0.0000009|PG=C01 [X (C3H4O2)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 20:33:15 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3982479149,1.9040248296,0.0380915615 C,0,-1.7208009837,2.569040005,-0.0196329702 C,0,-1.7207965231,1.2389949832,-0.0196337248 H,0,1.169272118,1.9040270411,0.8136010776 H,0,-2.5125105363,3.2952239614,-0.1057035443 H,0,-2.5125010387,0.5128055033,-0.1057050542 H,0,0.8535035527,1.9040267991,-0.9679519404 O,0,-0.4350453908,3.0548937169,0.1836748503 O,0,-0.4350373431,0.7531498204,0.1836737444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1043 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4283 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4283 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.33 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0778 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0778 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.8184 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8192 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8192 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4744 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4744 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3669 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.3607 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4672 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 117.1196 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4672 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 117.1196 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0759 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0759 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -137.5896 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 100.5297 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -18.2275 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 137.5896 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -100.5297 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 18.2275 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -177.2192 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.2192 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.4043 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.904 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -11.4043 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 170.904 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 0.398248 1.904025 0.038092 2 6 0 -1.720801 2.569040 -0.019633 3 6 0 -1.720797 1.238995 -0.019634 4 1 0 1.169272 1.904027 0.813601 5 1 0 -2.512511 3.295224 -0.105704 6 1 0 -2.512501 0.512806 -0.105705 7 1 0 0.853504 1.904027 -0.967952 8 8 0 -0.435045 3.054894 0.183675 9 8 0 -0.435037 0.753150 0.183674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221699 0.000000 3 C 2.221699 1.330045 0.000000 4 H 1.093569 3.080429 3.080429 0.000000 5 H 3.229338 1.077755 2.205062 4.041791 0.000000 6 H 3.229339 2.205062 1.077755 4.041791 2.782418 7 H 1.104256 2.822870 2.822870 1.809321 3.742854 8 O 1.428311 1.389444 2.234274 2.072471 2.111246 9 O 1.428311 2.234274 1.389445 2.072471 3.295721 6 7 8 9 6 H 0.000000 7 H 3.742854 0.000000 8 O 3.295721 2.076318 0.000000 9 O 2.111246 2.076318 2.301744 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 1.137459 0.000000 0.094019 2 6 0 -0.981455 -0.665023 0.031613 3 6 0 -0.981455 0.665023 0.031613 4 1 0 1.951176 0.000000 -0.636568 5 1 0 -1.776767 -1.391209 0.072697 6 1 0 -1.776767 1.391209 0.072698 7 1 0 1.534994 0.000000 1.124236 8 8 0 0.313754 -1.150872 -0.098533 9 8 0 0.313755 1.150872 -0.098533 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9454447 8.5638388 4.5425419 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6504166830 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclohexadiene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.116365557 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.63D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.25D+01 9.50D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.97D-02 9.58D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 2.09D-04 3.48D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 5.27D-07 1.61D-04. 22 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 4.72D-10 3.73D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 4.12D-13 1.17D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 3.73D-16 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17707 -19.17707 -10.29361 -10.23527 -10.23437 Alpha occ. eigenvalues -- -1.10933 -1.01363 -0.76942 -0.64997 -0.61256 Alpha occ. eigenvalues -- -0.53866 -0.50449 -0.45136 -0.44124 -0.38817 Alpha occ. eigenvalues -- -0.36720 -0.35216 -0.33772 -0.19618 Alpha virt. eigenvalues -- 0.03666 0.11489 0.11924 0.13072 0.14018 Alpha virt. eigenvalues -- 0.16653 0.16662 0.19408 0.32239 0.39116 Alpha virt. eigenvalues -- 0.48145 0.51763 0.53228 0.54447 0.57781 Alpha virt. eigenvalues -- 0.60208 0.62275 0.66286 0.72277 0.79519 Alpha virt. eigenvalues -- 0.81542 0.82002 0.85142 0.88791 0.94431 Alpha virt. eigenvalues -- 1.00350 1.02764 1.05521 1.05529 1.13576 Alpha virt. eigenvalues -- 1.21006 1.26315 1.34509 1.39755 1.40806 Alpha virt. eigenvalues -- 1.50473 1.53025 1.67011 1.70351 1.78946 Alpha virt. eigenvalues -- 1.86815 1.87158 1.92584 1.92607 1.94237 Alpha virt. eigenvalues -- 1.94726 2.04733 2.05389 2.06629 2.08205 Alpha virt. eigenvalues -- 2.23168 2.39380 2.40637 2.43150 2.44716 Alpha virt. eigenvalues -- 2.50402 2.51149 2.57027 2.61902 2.66675 Alpha virt. eigenvalues -- 2.71827 2.76508 2.78967 2.82693 2.93709 Alpha virt. eigenvalues -- 3.01323 3.14378 3.23102 3.25744 3.40211 Alpha virt. eigenvalues -- 3.71515 3.93294 4.07583 4.24888 4.43433 Alpha virt. eigenvalues -- 4.60568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536100 -0.059275 -0.059275 0.380813 0.006105 0.006105 2 C -0.059275 4.763418 0.628893 0.004391 0.383792 -0.040694 3 C -0.059275 0.628893 4.763418 0.004391 -0.040694 0.383792 4 H 0.380813 0.004391 0.004391 0.625895 -0.000207 -0.000207 5 H 0.006105 0.383792 -0.040694 -0.000207 0.559773 0.000988 6 H 0.006105 -0.040694 0.383792 -0.000207 0.000988 0.559773 7 H 0.361590 0.007265 0.007265 -0.068947 -0.000046 -0.000046 8 O 0.264412 0.250187 -0.047970 -0.031773 -0.033526 0.002715 9 O 0.264412 -0.047970 0.250187 -0.031773 0.002715 -0.033526 7 8 9 1 C 0.361590 0.264412 0.264412 2 C 0.007265 0.250187 -0.047970 3 C 0.007265 -0.047970 0.250187 4 H -0.068947 -0.031773 -0.031773 5 H -0.000046 -0.033526 0.002715 6 H -0.000046 0.002715 -0.033526 7 H 0.704771 -0.053815 -0.053815 8 O -0.053815 8.179316 -0.042347 9 O -0.053815 -0.042347 8.179316 Mulliken charges: 1 1 C 0.299014 2 C 0.109992 3 C 0.109993 4 H 0.117417 5 H 0.121100 6 H 0.121100 7 H 0.095780 8 O -0.487198 9 O -0.487198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512210 2 C 0.231093 3 C 0.231093 8 O -0.487198 9 O -0.487198 APT charges: 1 1 C 0.763832 2 C 0.235849 3 C 0.235849 4 H -0.044114 5 H 0.083886 6 H 0.083886 7 H -0.095135 8 O -0.632027 9 O -0.632026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624583 2 C 0.319735 3 C 0.319735 8 O -0.632027 9 O -0.632026 Electronic spatial extent (au): = 296.4643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5858 Y= 0.0000 Z= 0.3904 Tot= 0.7040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0304 YY= -30.8890 ZZ= -29.5325 XY= 0.0000 XZ= -0.0943 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7869 YY= -3.0717 ZZ= -1.7152 XY= 0.0000 XZ= -0.0943 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1371 YYY= 0.0000 ZZZ= -0.8289 XYY= -6.2721 XXY= 0.0000 XXZ= -0.3987 XZZ= 3.2639 YZZ= 0.0000 YYZ= 0.3629 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8464 YYYY= -155.1925 ZZZZ= -35.2106 XXXY= 0.0000 XXXZ= -3.0603 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1470 ZZZY= 0.0000 XXYY= -46.8339 XXZZ= -36.7111 YYZZ= -32.3377 XXYZ= 0.0000 YYXZ= -0.0862 ZZXY= 0.0000 N-N= 1.776504166830D+02 E-N=-9.803204015573D+02 KE= 2.647892559054D+02 Exact polarizability: 40.505 0.000 37.822 0.081 0.000 22.357 Approx polarizability: 52.422 0.000 69.204 -0.478 0.000 31.061 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 --- -2.3612 0.0006 0.0009 0.0010 5.7211 7.7225 Low frequencies --- 152.6236 509.9530 717.0263 Diagonal vibrational polarizability: 4.9525647 3.8940512 16.5525686 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.6235 509.9530 717.0263 Red. masses -- 2.6164 4.4061 1.6116 Frc consts -- 0.0359 0.6751 0.4882 IR Inten -- 11.3542 0.1310 37.9262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.05 0.00 0.00 2 6 0.02 0.00 0.10 0.01 0.00 0.33 -0.03 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.33 -0.03 0.00 0.09 4 1 0.25 0.00 0.54 0.00 0.03 0.00 0.05 0.00 -0.02 5 1 0.03 0.00 0.21 0.03 -0.01 0.59 -0.01 -0.07 -0.68 6 1 0.03 0.00 0.21 -0.03 -0.01 -0.59 -0.01 0.07 -0.68 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.10 0.00 -0.01 8 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.11 -0.02 9 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.11 -0.02 4 5 6 A A A Frequencies -- 724.7670 788.5428 884.9519 Red. masses -- 2.8838 1.2845 8.1688 Frc consts -- 0.8925 0.4706 3.7692 IR Inten -- 18.2107 0.1864 15.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.05 0.00 -0.02 0.00 0.00 -0.27 0.00 2 6 -0.09 0.01 -0.08 0.00 0.01 -0.11 0.19 0.33 0.00 3 6 -0.09 -0.01 -0.08 0.00 0.01 0.11 -0.19 0.33 0.00 4 1 0.06 0.00 -0.03 0.00 0.01 0.00 0.00 0.24 0.00 5 1 0.12 -0.18 0.58 0.06 -0.01 0.70 0.21 0.33 -0.17 6 1 0.12 0.18 0.58 -0.06 -0.01 -0.70 -0.21 0.33 0.17 7 1 0.29 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 0.01 0.22 0.01 0.01 0.00 0.00 0.28 -0.17 0.00 9 8 0.01 -0.22 0.01 -0.01 0.00 0.00 -0.28 -0.17 0.00 7 8 9 A A A Frequencies -- 942.0885 1007.5758 1022.1829 Red. masses -- 3.5014 4.5636 5.4260 Frc consts -- 1.8310 2.7297 3.3403 IR Inten -- 90.5403 16.9520 16.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.13 0.00 0.45 0.00 0.12 2 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 3 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.58 0.00 0.00 -0.12 0.00 0.39 0.00 0.05 5 1 -0.32 0.32 0.10 0.49 -0.16 0.01 -0.32 0.08 -0.01 6 1 0.32 0.32 -0.10 -0.49 -0.16 -0.01 -0.32 -0.08 -0.01 7 1 0.00 0.17 0.00 0.00 -0.39 0.00 0.50 0.00 0.08 8 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1117.7220 1161.9982 1204.3479 Red. masses -- 1.7474 1.5653 2.3577 Frc consts -- 1.2862 1.2452 2.0149 IR Inten -- 33.0313 14.3666 170.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 4 1 -0.20 0.00 -0.17 -0.59 0.00 -0.37 0.10 0.00 0.02 5 1 -0.31 0.54 0.03 0.14 -0.21 -0.03 0.50 -0.43 -0.04 6 1 -0.31 -0.54 0.03 0.14 0.21 -0.03 0.50 0.43 -0.04 7 1 0.33 0.00 -0.01 0.57 0.00 -0.09 0.05 0.00 0.05 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1214.9206 1312.5177 1459.5598 Red. masses -- 1.0795 1.2765 1.3664 Frc consts -- 0.9388 1.2956 1.7150 IR Inten -- 0.8243 2.2553 7.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 3 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 4 1 0.00 0.75 0.00 0.00 0.17 0.00 0.00 0.62 0.00 5 1 0.06 -0.09 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 6 1 -0.06 -0.09 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 7 1 0.00 -0.63 0.00 0.00 0.44 0.00 0.00 0.70 0.00 8 8 -0.01 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.02 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1553.9741 1702.1333 2958.8188 Red. masses -- 1.1050 5.8159 1.0720 Frc consts -- 1.5722 9.9278 5.5296 IR Inten -- 6.5972 30.1913 125.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.44 0.00 0.55 -0.06 0.00 -0.03 0.12 0.00 -0.13 5 1 0.01 0.00 0.00 0.52 -0.05 -0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.52 0.05 -0.05 0.00 0.00 0.00 7 1 0.65 0.00 -0.27 -0.03 0.00 0.00 0.33 0.00 0.92 8 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3100.1778 3293.9062 3319.7450 Red. masses -- 1.0976 1.0884 1.1133 Frc consts -- 6.2152 6.9574 7.2288 IR Inten -- 48.9890 2.1703 1.1961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 4 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.01 0.00 0.00 0.52 0.47 -0.03 0.51 0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 0.47 0.03 0.51 -0.48 -0.03 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.74975 210.73975 397.29765 X 0.00000 0.99999 0.00426 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42931 0.41100 0.21801 Rotational constants (GHZ): 8.94544 8.56384 4.54254 Zero-point vibrational energy 180334.3 (Joules/Mol) 43.10092 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.59 733.71 1031.64 1042.78 1134.54 (Kelvin) 1273.25 1355.45 1449.67 1470.69 1608.15 1671.85 1732.79 1748.00 1888.42 2099.98 2235.82 2448.99 4257.07 4460.46 4739.19 4776.37 Zero-point correction= 0.068686 (Hartree/Particle) Thermal correction to Energy= 0.072935 Thermal correction to Enthalpy= 0.073879 Thermal correction to Gibbs Free Energy= 0.041658 Sum of electronic and zero-point Energies= -267.047680 Sum of electronic and thermal Energies= -267.043431 Sum of electronic and thermal Enthalpies= -267.042486 Sum of electronic and thermal Free Energies= -267.074708 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.767 14.248 67.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 43.990 8.286 4.737 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.689879D-19 -19.161227 -44.120356 Total V=0 0.270352D+13 12.431930 28.625576 Vib (Bot) 0.617225D-31 -31.209556 -71.862659 Vib (Bot) 1 0.132754D+01 0.123048 0.283329 Vib (Bot) 2 0.319433D+00 -0.495620 -1.141208 Vib (V=0) 0.241880D+01 0.383601 0.883273 Vib (V=0) 1 0.191858D+01 0.282980 0.651585 Vib (V=0) 2 0.109333D+01 0.038750 0.089226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465248D+05 4.667684 10.747740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021990 -0.000000127 0.000029613 2 6 0.000006125 0.000000700 -0.000000285 3 6 0.000006343 -0.000000887 -0.000000233 4 1 0.000000373 0.000000020 -0.000003216 5 1 0.000006240 -0.000000824 0.000003113 6 1 0.000006304 0.000000918 0.000003120 7 1 -0.000008428 0.000000025 -0.000000207 8 8 0.000002623 0.000022383 -0.000015927 9 8 0.000002409 -0.000022209 -0.000015979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029613 RMS 0.000010779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026123 RMS 0.000008480 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01160 0.02204 0.03492 0.08236 Eigenvalues --- 0.09187 0.10293 0.10580 0.11421 0.11970 Eigenvalues --- 0.20683 0.26438 0.26594 0.29065 0.31942 Eigenvalues --- 0.34674 0.37823 0.38332 0.38861 0.42396 Eigenvalues --- 0.58748 Angle between quadratic step and forces= 77.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027908 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 2.06655 0.00000 0.00000 0.00001 0.00001 2.06656 R2 2.08674 0.00000 0.00000 -0.00002 -0.00002 2.08672 R3 2.69912 0.00000 0.00000 0.00003 0.00003 2.69915 R4 2.69912 0.00000 0.00000 0.00003 0.00003 2.69915 R5 2.51342 0.00001 0.00000 0.00000 0.00000 2.51342 R6 2.03666 -0.00001 0.00000 -0.00001 -0.00001 2.03665 R7 2.62567 -0.00001 0.00000 -0.00003 -0.00003 2.62564 R8 2.03666 -0.00001 0.00000 -0.00001 -0.00001 2.03665 R9 2.62567 -0.00001 0.00000 -0.00003 -0.00003 2.62564 A1 1.93415 0.00000 0.00000 -0.00003 -0.00003 1.93412 A2 1.91671 0.00000 0.00000 0.00002 0.00002 1.91673 A3 1.91671 0.00000 0.00000 0.00002 0.00002 1.91673 A4 1.91069 -0.00001 0.00000 -0.00007 -0.00007 1.91062 A5 1.91069 -0.00001 0.00000 -0.00007 -0.00007 1.91062 A6 1.87391 0.00003 0.00000 0.00012 0.00012 1.87403 A7 2.31013 0.00000 0.00000 0.00000 0.00000 2.31013 A8 1.92802 0.00001 0.00000 0.00006 0.00006 1.92807 A9 2.04412 -0.00001 0.00000 -0.00006 -0.00006 2.04406 A10 2.31013 0.00000 0.00000 0.00000 0.00000 2.31013 A11 1.92802 0.00001 0.00000 0.00006 0.00006 1.92807 A12 2.04412 -0.00001 0.00000 -0.00006 -0.00006 2.04406 A13 1.81647 -0.00002 0.00000 0.00003 0.00003 1.81650 A14 1.81647 -0.00002 0.00000 0.00003 0.00003 1.81650 D1 -2.40139 -0.00001 0.00000 0.00065 0.00065 -2.40075 D2 1.75457 0.00000 0.00000 0.00071 0.00071 1.75528 D3 -0.31813 0.00001 0.00000 0.00076 0.00076 -0.31737 D4 2.40139 0.00001 0.00000 -0.00065 -0.00065 2.40075 D5 -1.75457 0.00000 0.00000 -0.00071 -0.00071 -1.75528 D6 0.31813 -0.00001 0.00000 -0.00076 -0.00076 0.31737 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.09306 0.00000 0.00000 -0.00001 -0.00001 -3.09307 D9 3.09306 0.00000 0.00000 0.00001 0.00001 3.09307 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19904 -0.00001 0.00000 -0.00048 -0.00048 0.19857 D12 -2.98284 -0.00001 0.00000 -0.00047 -0.00047 -2.98330 D13 -0.19904 0.00001 0.00000 0.00048 0.00048 -0.19857 D14 2.98284 0.00001 0.00000 0.00047 0.00047 2.98330 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.116894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1043 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4283 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4283 -DE/DX = 0.0 ! ! R5 R(2,3) 1.33 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0778 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.8184 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8192 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8192 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4744 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4744 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3669 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.3607 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4672 -DE/DX = 0.0 ! ! A9 A(5,2,8) 117.1196 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.3607 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4672 -DE/DX = 0.0 ! ! A12 A(6,3,9) 117.1196 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0759 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0759 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -137.5896 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5297 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.2275 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.5896 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5297 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.2275 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2192 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2192 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.4043 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.904 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.4043 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C3H4O2|YW14115|1 3-Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,0.3982479149,1.9040248296,0 .0380915615|C,-1.7208009837,2.569040005,-0.0196329702|C,-1.7207965231, 1.2389949832,-0.0196337248|H,1.169272118,1.9040270411,0.8136010776|H,- 2.5125105363,3.2952239614,-0.1057035443|H,-2.5125010387,0.5128055033,- 0.1057050542|H,0.8535035527,1.9040267991,-0.9679519404|O,-0.4350453908 ,3.0548937169,0.1836748503|O,-0.4350373431,0.7531498204,0.1836737444|| Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163656|RMSD=3.733e-009|RMS F=1.078e-005|ZeroPoint=0.0686857|Thermal=0.072935|Dipole=-0.2214174,-0 .0000015,-0.1664049|DipoleDeriv=1.0608803,0.0000019,-0.1238884,0.00000 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 20:34:34 2017.