Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4496. 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 09-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.98774 -0.6643 0.05006 H 1.78165 -1.39395 0.10012 C 0.98774 0.6643 0.05006 H 1.78165 1.39395 0.10012 O -0.30939 -1.15694 -0.09514 O -0.30939 1.15694 -0.09514 C -1.15116 0. 0.09511 H -1.97976 0. -0.66152 H -1.57924 0. 1.14213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 estimate D2E/DX2 ! ! R2 R(1,3) 1.3286 estimate D2E/DX2 ! ! R3 R(1,5) 1.3951 estimate D2E/DX2 ! ! R4 R(3,4) 1.0794 estimate D2E/DX2 ! ! R5 R(3,6) 1.3951 estimate D2E/DX2 ! ! R6 R(5,7) 1.4434 estimate D2E/DX2 ! ! R7 R(6,7) 1.4434 estimate D2E/DX2 ! ! R8 R(7,8) 1.1221 estimate D2E/DX2 ! ! R9 R(7,9) 1.1311 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.5284 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.7416 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.678 estimate D2E/DX2 ! ! A4 A(1,3,4) 132.5283 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.678 estimate D2E/DX2 ! ! A6 A(4,3,6) 116.7416 estimate D2E/DX2 ! ! A7 A(1,5,7) 104.2104 estimate D2E/DX2 ! ! A8 A(3,6,7) 104.2103 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.5591 estimate D2E/DX2 ! ! A10 A(5,7,8) 109.9856 estimate D2E/DX2 ! ! A11 A(5,7,9) 110.0426 estimate D2E/DX2 ! ! A12 A(6,7,8) 109.9856 estimate D2E/DX2 ! ! A13 A(6,7,9) 110.0426 estimate D2E/DX2 ! ! A14 A(8,7,9) 110.1629 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 177.2215 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -177.2214 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 170.6357 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -11.6569 estimate D2E/DX2 ! ! D7 D(1,3,6,7) 11.6569 estimate D2E/DX2 ! ! D8 D(4,3,6,7) -170.6357 estimate D2E/DX2 ! ! D9 D(1,5,7,6) 18.4307 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 137.611 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -100.8487 estimate D2E/DX2 ! ! D12 D(3,6,7,5) -18.4308 estimate D2E/DX2 ! ! D13 D(3,6,7,8) -137.611 estimate D2E/DX2 ! ! D14 D(3,6,7,9) 100.8487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987744 -0.664303 0.050056 2 1 0 1.781649 -1.393954 0.100119 3 6 0 0.987744 0.664303 0.050056 4 1 0 1.781650 1.393953 0.100118 5 8 0 -0.309393 -1.156938 -0.095137 6 8 0 -0.309392 1.156939 -0.095138 7 6 0 -1.151158 0.000000 0.095113 8 1 0 -1.979763 0.000000 -0.661518 9 1 0 -1.579237 0.000001 1.142127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079436 0.000000 3 C 1.328606 2.206629 0.000000 4 H 2.206629 2.787907 1.079436 0.000000 5 O 1.395111 2.113471 2.240662 3.304184 0.000000 6 O 2.240662 3.304184 1.395111 2.113470 2.313877 7 C 2.240141 3.247228 2.240141 3.247228 1.443353 8 H 3.123097 4.083065 3.123097 4.083065 2.109367 9 H 2.867631 3.784765 2.867631 3.784765 2.117034 6 7 8 9 6 O 0.000000 7 C 1.443355 0.000000 8 H 2.109368 1.122086 0.000000 9 H 2.117035 1.131145 1.847581 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988057 0.664305 0.033026 2 1 0 -1.782356 1.393957 0.076381 3 6 0 -0.988059 -0.664301 0.033027 4 1 0 -1.782361 -1.393950 0.076381 5 8 0 0.310261 1.156938 -0.101204 6 8 0 0.310256 -1.156939 -0.101204 7 6 0 1.150387 -0.000001 0.096150 8 1 0 1.985354 -0.000003 -0.653454 9 1 0 1.569606 -0.000003 1.146743 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7929507 8.4863628 4.4892112 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.4632048983 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109090824 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17795 -19.17795 -10.30042 -10.23577 -10.23486 Alpha occ. eigenvalues -- -1.10250 -1.00938 -0.76693 -0.64829 -0.61005 Alpha occ. eigenvalues -- -0.53675 -0.49790 -0.45029 -0.44063 -0.38852 Alpha occ. eigenvalues -- -0.36538 -0.35145 -0.33568 -0.19767 Alpha virt. eigenvalues -- 0.03738 0.10958 0.11280 0.12712 0.13788 Alpha virt. eigenvalues -- 0.15766 0.16354 0.18773 0.32197 0.38942 Alpha virt. eigenvalues -- 0.48304 0.51728 0.53078 0.54074 0.58072 Alpha virt. eigenvalues -- 0.60463 0.62352 0.66920 0.72664 0.79289 Alpha virt. eigenvalues -- 0.81497 0.82829 0.86831 0.88838 0.95900 Alpha virt. eigenvalues -- 1.00594 1.03429 1.05873 1.06121 1.15110 Alpha virt. eigenvalues -- 1.20828 1.28630 1.39469 1.43919 1.45840 Alpha virt. eigenvalues -- 1.52128 1.57184 1.68370 1.71311 1.85084 Alpha virt. eigenvalues -- 1.90797 1.91443 1.95054 1.96689 2.03996 Alpha virt. eigenvalues -- 2.13612 2.17844 2.23588 2.26127 2.37039 Alpha virt. eigenvalues -- 2.40032 2.51620 2.54045 2.69257 2.69609 Alpha virt. eigenvalues -- 2.72616 2.85337 2.89945 3.09813 3.89495 Alpha virt. eigenvalues -- 4.01816 4.14107 4.28391 4.33694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823754 0.372256 0.627327 -0.041774 0.247632 -0.044601 2 H 0.372256 0.529053 -0.041774 0.000888 -0.034597 0.002652 3 C 0.627327 -0.041774 4.823754 0.372256 -0.044601 0.247632 4 H -0.041774 0.000888 0.372256 0.529053 0.002652 -0.034597 5 O 0.247632 -0.034597 -0.044601 0.002652 8.168229 -0.042708 6 O -0.044601 0.002652 0.247632 -0.034597 -0.042708 8.168230 7 C -0.058746 0.006140 -0.058746 0.006140 0.259261 0.259261 8 H 0.004205 -0.000177 0.004205 -0.000177 -0.030888 -0.030888 9 H 0.006890 -0.000047 0.006890 -0.000047 -0.050446 -0.050446 7 8 9 1 C -0.058746 0.004205 0.006890 2 H 0.006140 -0.000177 -0.000047 3 C -0.058746 0.004205 0.006890 4 H 0.006140 -0.000177 -0.000047 5 O 0.259261 -0.030888 -0.050446 6 O 0.259261 -0.030888 -0.050446 7 C 4.676494 0.365577 0.345700 8 H 0.365577 0.593992 -0.064407 9 H 0.345700 -0.064407 0.671646 Mulliken charges: 1 1 C 0.063057 2 H 0.165605 3 C 0.063057 4 H 0.165605 5 O -0.474534 6 O -0.474534 7 C 0.198921 8 H 0.158558 9 H 0.134268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228661 3 C 0.228661 5 O -0.474534 6 O -0.474534 7 C 0.491746 Electronic spatial extent (au): = 299.7004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5846 Y= 0.0000 Z= 0.4115 Tot= 0.7149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9127 YY= -30.9742 ZZ= -29.6222 XY= 0.0000 XZ= -0.0951 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9236 YY= -3.1378 ZZ= -1.7858 XY= 0.0000 XZ= -0.0951 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0291 YYY= 0.0000 ZZZ= -0.8312 XYY= -6.4664 XXY= 0.0000 XXZ= -0.3777 XZZ= 3.2512 YZZ= 0.0000 YYZ= 0.3623 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.3252 YYYY= -156.2186 ZZZZ= -35.7654 XXXY= 0.0000 XXXZ= -3.2127 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1741 ZZZY= 0.0000 XXYY= -47.4554 XXZZ= -37.1639 YYZZ= -32.6026 XXYZ= 0.0000 YYXZ= -0.1273 ZZXY= 0.0000 N-N= 1.764632048983D+02 E-N=-9.778436478475D+02 KE= 2.646339810311D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004120292 -0.002307114 -0.000570110 2 1 -0.000647601 0.000404563 -0.000049007 3 6 -0.004119943 0.002307089 -0.000570270 4 1 -0.000647615 -0.000404506 -0.000048998 5 8 -0.004081427 0.008108960 0.003109993 6 8 -0.004081850 -0.008109379 0.003110136 7 6 -0.003994846 0.000000370 -0.001783733 8 1 0.013959726 0.000000027 0.011052265 9 1 0.007733848 -0.000000008 -0.014250277 ------------------------------------------------------------------- Cartesian Forces: Max 0.014250277 RMS 0.005543260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017761133 RMS 0.004971053 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01364 0.02239 0.02538 0.02810 0.07584 Eigenvalues --- 0.09941 0.11571 0.11885 0.15982 0.15989 Eigenvalues --- 0.22258 0.23234 0.30460 0.31353 0.36063 Eigenvalues --- 0.36063 0.36656 0.37825 0.43733 0.45921 Eigenvalues --- 0.56936 RFO step: Lambda=-2.81071492D-03 EMin= 1.36436185D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01989211 RMS(Int)= 0.00010767 Iteration 2 RMS(Cart)= 0.00009292 RMS(Int)= 0.00003720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03984 -0.00075 0.00000 -0.00207 -0.00207 2.03777 R2 2.51070 0.00026 0.00000 0.00132 0.00128 2.51199 R3 2.63638 -0.00508 0.00000 -0.01046 -0.01048 2.62590 R4 2.03984 -0.00075 0.00000 -0.00207 -0.00207 2.03777 R5 2.63638 -0.00508 0.00000 -0.01046 -0.01048 2.62590 R6 2.72754 -0.01067 0.00000 -0.02817 -0.02814 2.69940 R7 2.72755 -0.01067 0.00000 -0.02817 -0.02814 2.69941 R8 2.12044 -0.01776 0.00000 -0.05615 -0.05615 2.06429 R9 2.13756 -0.01612 0.00000 -0.05243 -0.05243 2.08513 A1 2.31306 0.00064 0.00000 0.00135 0.00139 2.31444 A2 2.03753 0.00032 0.00000 -0.00047 -0.00044 2.03709 A3 1.93170 -0.00094 0.00000 -0.00073 -0.00081 1.93088 A4 2.31306 0.00064 0.00000 0.00135 0.00139 2.31444 A5 1.93170 -0.00094 0.00000 -0.00073 -0.00081 1.93088 A6 2.03753 0.00032 0.00000 -0.00047 -0.00044 2.03709 A7 1.81881 -0.00172 0.00000 -0.00712 -0.00714 1.81168 A8 1.81881 -0.00172 0.00000 -0.00711 -0.00714 1.81168 A9 1.85981 0.00560 0.00000 0.02177 0.02184 1.88165 A10 1.91961 -0.00161 0.00000 -0.00399 -0.00400 1.91561 A11 1.92061 -0.00197 0.00000 -0.01236 -0.01233 1.90827 A12 1.91961 -0.00161 0.00000 -0.00399 -0.00400 1.91561 A13 1.92060 -0.00197 0.00000 -0.01236 -0.01233 1.90827 A14 1.92270 0.00162 0.00000 0.01097 0.01095 1.93366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09310 0.00042 0.00000 0.00380 0.00378 3.09688 D3 -3.09310 -0.00042 0.00000 -0.00380 -0.00378 -3.09687 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.97815 0.00054 0.00000 0.00804 0.00802 2.98617 D6 -0.20345 0.00091 0.00000 0.01123 0.01119 -0.19226 D7 0.20345 -0.00091 0.00000 -0.01124 -0.01119 0.19226 D8 -2.97815 -0.00054 0.00000 -0.00804 -0.00802 -2.98617 D9 0.32168 -0.00010 0.00000 -0.01320 -0.01327 0.30841 D10 2.40176 0.00036 0.00000 -0.00745 -0.00746 2.39431 D11 -1.76014 0.00005 0.00000 -0.00440 -0.00437 -1.76452 D12 -0.32168 0.00010 0.00000 0.01320 0.01327 -0.30841 D13 -2.40176 -0.00036 0.00000 0.00745 0.00746 -2.39431 D14 1.76014 -0.00005 0.00000 0.00440 0.00438 1.76452 Item Value Threshold Converged? Maximum Force 0.017761 0.000450 NO RMS Force 0.004971 0.000300 NO Maximum Displacement 0.067986 0.001800 NO RMS Displacement 0.019881 0.001200 NO Predicted change in Energy=-1.419114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974720 -0.664643 0.050311 2 1 0 1.766914 -1.394654 0.098586 3 6 0 0.974720 0.664643 0.050311 4 1 0 1.766915 1.394653 0.098584 5 8 0 -0.318489 -1.154262 -0.086734 6 8 0 -0.318488 1.154262 -0.086734 7 6 0 -1.140678 0.000000 0.092690 8 1 0 -1.943786 0.000001 -0.647783 9 1 0 -1.551982 0.000001 1.116566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078341 0.000000 3 C 1.329285 2.206945 0.000000 4 H 2.206945 2.789308 1.078341 0.000000 5 O 1.389567 2.107377 2.235975 3.298518 0.000000 6 O 2.235975 3.298518 1.389567 2.107377 2.308524 7 C 2.217759 3.224777 2.217759 3.224778 1.428464 8 H 3.073559 4.033786 3.073559 4.033786 2.070915 9 H 2.821856 3.741179 2.821856 3.741179 2.074068 6 7 8 9 6 O 0.000000 7 C 1.428464 0.000000 8 H 2.070915 1.092375 0.000000 9 H 2.074068 1.103401 1.807330 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980419 0.664644 0.030252 2 1 0 -1.773003 1.394656 0.071631 3 6 0 -0.980420 -0.664642 0.030252 4 1 0 -1.773006 -1.394652 0.071629 5 8 0 0.313933 1.154262 -0.095534 6 8 0 0.313931 -1.154262 -0.095534 7 6 0 1.134529 -0.000001 0.091038 8 1 0 1.944051 -0.000002 -0.642419 9 1 0 1.536908 -0.000001 1.118454 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9783215 8.5313966 4.5391508 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6426375353 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000582 0.000000 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110454349 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408946 -0.001597676 0.000094162 2 1 0.000294290 0.000199715 -0.000040960 3 6 0.000409098 0.001597691 0.000094220 4 1 0.000294247 -0.000199713 -0.000040929 5 8 0.000557510 0.001935551 -0.000297685 6 8 0.000557384 -0.001935779 -0.000297725 7 6 -0.001984520 0.000000277 0.000825999 8 1 -0.000468903 -0.000000036 -0.000604132 9 1 -0.000068051 -0.000000031 0.000267050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984520 RMS 0.000845195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930909 RMS 0.000615050 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= -1.36D-03 DEPred=-1.42D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 5.0454D-01 2.9492D-01 Trust test= 9.61D-01 RLast= 9.83D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.02237 0.02537 0.02811 0.07504 Eigenvalues --- 0.09865 0.11705 0.12022 0.15985 0.15989 Eigenvalues --- 0.22287 0.23685 0.30611 0.32636 0.36063 Eigenvalues --- 0.36064 0.36264 0.37870 0.43745 0.46163 Eigenvalues --- 0.56941 RFO step: Lambda=-5.01653776D-05 EMin= 1.35459386D-02 Quartic linear search produced a step of -0.04757. Iteration 1 RMS(Cart)= 0.00292191 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03777 0.00008 0.00010 0.00007 0.00017 2.03793 R2 2.51199 0.00039 -0.00006 0.00071 0.00065 2.51263 R3 2.62590 0.00030 0.00050 -0.00009 0.00041 2.62631 R4 2.03777 0.00008 0.00010 0.00007 0.00017 2.03793 R5 2.62590 0.00030 0.00050 -0.00009 0.00041 2.62631 R6 2.69940 0.00001 0.00134 -0.00191 -0.00057 2.69884 R7 2.69941 0.00001 0.00134 -0.00191 -0.00057 2.69884 R8 2.06429 0.00075 0.00267 -0.00159 0.00108 2.06537 R9 2.08513 0.00027 0.00249 -0.00278 -0.00028 2.08484 A1 2.31444 0.00002 -0.00007 -0.00053 -0.00060 2.31385 A2 2.03709 0.00072 0.00002 0.00352 0.00354 2.04063 A3 1.93088 -0.00075 0.00004 -0.00311 -0.00307 1.92781 A4 2.31444 0.00002 -0.00007 -0.00053 -0.00060 2.31385 A5 1.93088 -0.00075 0.00004 -0.00311 -0.00307 1.92781 A6 2.03709 0.00072 0.00002 0.00352 0.00354 2.04063 A7 1.81168 0.00168 0.00034 0.00612 0.00646 1.81814 A8 1.81168 0.00168 0.00034 0.00612 0.00646 1.81814 A9 1.88165 -0.00193 -0.00104 -0.00727 -0.00831 1.87334 A10 1.91561 0.00042 0.00019 0.00039 0.00058 1.91618 A11 1.90827 0.00049 0.00059 0.00155 0.00213 1.91040 A12 1.91561 0.00042 0.00019 0.00039 0.00058 1.91618 A13 1.90827 0.00049 0.00059 0.00155 0.00213 1.91040 A14 1.93366 0.00005 -0.00052 0.00311 0.00259 1.93624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09688 -0.00017 -0.00018 -0.00337 -0.00355 3.09333 D3 -3.09687 0.00017 0.00018 0.00337 0.00355 -3.09333 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98617 -0.00007 -0.00038 0.00030 -0.00008 2.98609 D6 -0.19226 -0.00023 -0.00053 -0.00256 -0.00310 -0.19536 D7 0.19226 0.00023 0.00053 0.00256 0.00310 0.19536 D8 -2.98617 0.00007 0.00038 -0.00030 0.00008 -2.98609 D9 0.30841 0.00004 0.00063 0.00298 0.00361 0.31202 D10 2.39431 -0.00035 0.00035 -0.00064 -0.00028 2.39402 D11 -1.76452 0.00029 0.00021 0.00445 0.00466 -1.75986 D12 -0.30841 -0.00004 -0.00063 -0.00298 -0.00361 -0.31202 D13 -2.39431 0.00035 -0.00035 0.00064 0.00028 -2.39402 D14 1.76452 -0.00029 -0.00021 -0.00445 -0.00466 1.75986 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.007260 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-2.895420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976627 -0.664814 0.051323 2 1 0 1.769417 -1.394410 0.098029 3 6 0 0.976628 0.664813 0.051323 4 1 0 1.769418 1.394409 0.098028 5 8 0 -0.318061 -1.150511 -0.087884 6 8 0 -0.318060 1.150511 -0.087885 7 6 0 -1.144520 0.000000 0.093598 8 1 0 -1.946905 0.000000 -0.648501 9 1 0 -1.554700 0.000001 1.117764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078428 0.000000 3 C 1.329627 2.207056 0.000000 4 H 2.207056 2.788820 1.078428 0.000000 5 O 1.389784 2.109885 2.234055 3.296779 0.000000 6 O 2.234055 3.296779 1.389783 2.109885 2.301023 7 C 2.223293 3.230392 2.223293 3.230392 1.428162 8 H 3.078761 4.038903 3.078761 4.038903 2.071497 9 H 2.826109 3.746197 2.826109 3.746197 2.075221 6 7 8 9 6 O 0.000000 7 C 1.428163 0.000000 8 H 2.071497 1.092946 0.000000 9 H 2.075221 1.103252 1.809287 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982188 0.664814 0.031106 2 1 0 -1.775361 1.394411 0.070765 3 6 0 -0.982189 -0.664813 0.031106 4 1 0 -1.775363 -1.394408 0.070765 5 8 0 0.313687 1.150511 -0.096591 6 8 0 0.313685 -1.150512 -0.096591 7 6 0 1.138500 -0.000001 0.092228 8 1 0 1.947447 -0.000001 -0.642711 9 1 0 1.539562 -0.000001 1.119999 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9403497 8.5687893 4.5410816 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6454717009 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110476653 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000410601 -0.000435997 -0.000009810 2 1 -0.000059204 -0.000007902 0.000001250 3 6 -0.000410507 0.000435995 -0.000009863 4 1 -0.000059223 0.000007897 0.000001256 5 8 0.000088043 -0.000311338 -0.000012510 6 8 0.000087904 0.000311193 -0.000012479 7 6 0.001188210 0.000000181 -0.000065958 8 1 -0.000238557 -0.000000006 -0.000224021 9 1 -0.000186064 -0.000000022 0.000332136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188210 RMS 0.000310460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571569 RMS 0.000216040 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-05 DEPred=-2.90D-05 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4525D-02 Trust test= 7.70D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01357 0.02234 0.02534 0.02810 0.07491 Eigenvalues --- 0.09986 0.11644 0.11963 0.15963 0.15982 Eigenvalues --- 0.22281 0.29082 0.30616 0.31792 0.36052 Eigenvalues --- 0.36063 0.36506 0.37844 0.43727 0.48063 Eigenvalues --- 0.57332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.70788579D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81740 0.18260 Iteration 1 RMS(Cart)= 0.00068335 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03793 -0.00004 -0.00003 -0.00004 -0.00007 2.03786 R2 2.51263 0.00053 -0.00012 0.00089 0.00078 2.51341 R3 2.62631 -0.00041 -0.00007 -0.00057 -0.00064 2.62567 R4 2.03793 -0.00004 -0.00003 -0.00004 -0.00007 2.03786 R5 2.62631 -0.00041 -0.00007 -0.00057 -0.00064 2.62567 R6 2.69884 -0.00003 0.00010 -0.00016 -0.00006 2.69878 R7 2.69884 -0.00003 0.00010 -0.00016 -0.00006 2.69878 R8 2.06537 0.00033 -0.00020 0.00126 0.00106 2.06643 R9 2.08484 0.00038 0.00005 0.00112 0.00117 2.08601 A1 2.31385 -0.00002 0.00011 -0.00015 -0.00004 2.31381 A2 2.04063 -0.00011 -0.00065 0.00027 -0.00038 2.04025 A3 1.92781 0.00013 0.00056 -0.00015 0.00042 1.92822 A4 2.31385 -0.00002 0.00011 -0.00015 -0.00004 2.31381 A5 1.92781 0.00013 0.00056 -0.00015 0.00042 1.92822 A6 2.04063 -0.00011 -0.00065 0.00027 -0.00038 2.04025 A7 1.81814 -0.00042 -0.00118 -0.00018 -0.00136 1.81678 A8 1.81814 -0.00042 -0.00118 -0.00018 -0.00136 1.81678 A9 1.87334 0.00057 0.00152 0.00002 0.00154 1.87488 A10 1.91618 -0.00018 -0.00011 -0.00047 -0.00058 1.91561 A11 1.91040 -0.00009 -0.00039 0.00047 0.00008 1.91048 A12 1.91618 -0.00018 -0.00011 -0.00047 -0.00058 1.91561 A13 1.91040 -0.00009 -0.00039 0.00047 0.00008 1.91048 A14 1.93624 -0.00001 -0.00047 -0.00001 -0.00048 1.93576 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09333 0.00002 0.00065 -0.00065 -0.00001 3.09332 D3 -3.09333 -0.00002 -0.00065 0.00065 0.00001 -3.09332 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98609 0.00001 0.00001 -0.00044 -0.00043 2.98566 D6 -0.19536 0.00003 0.00057 -0.00099 -0.00043 -0.19579 D7 0.19536 -0.00003 -0.00057 0.00099 0.00043 0.19579 D8 -2.98609 -0.00001 -0.00002 0.00044 0.00043 -2.98566 D9 0.31202 0.00007 -0.00066 0.00164 0.00099 0.31300 D10 2.39402 0.00009 0.00005 0.00082 0.00087 2.39490 D11 -1.75986 -0.00010 -0.00085 0.00081 -0.00004 -1.75990 D12 -0.31202 -0.00007 0.00066 -0.00164 -0.00098 -0.31300 D13 -2.39402 -0.00009 -0.00005 -0.00082 -0.00087 -2.39490 D14 1.75986 0.00010 0.00085 -0.00081 0.00004 1.75990 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-2.201286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976085 -0.665019 0.051296 2 1 0 1.768856 -1.394559 0.098308 3 6 0 0.976085 0.665019 0.051295 4 1 0 1.768856 1.394558 0.098307 5 8 0 -0.318032 -1.151138 -0.088362 6 8 0 -0.318032 1.151139 -0.088363 7 6 0 -1.143463 0.000000 0.093585 8 1 0 -1.946566 0.000000 -0.648567 9 1 0 -1.553946 0.000001 1.118297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078390 0.000000 3 C 1.330037 2.207386 0.000000 4 H 2.207386 2.789117 1.078390 0.000000 5 O 1.389444 2.109313 2.234428 3.297047 0.000000 6 O 2.234428 3.297047 1.389444 2.109313 2.302277 7 C 2.221828 3.228996 2.221828 3.228996 1.428132 8 H 3.077977 4.038189 3.077977 4.038189 2.071490 9 H 2.825207 3.745154 2.825207 3.745154 2.075724 6 7 8 9 6 O 0.000000 7 C 1.428132 0.000000 8 H 2.071490 1.093510 0.000000 9 H 2.075724 1.103871 1.809961 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981644 0.665019 0.031159 2 1 0 -1.774805 1.394559 0.071035 3 6 0 -0.981644 -0.665018 0.031158 4 1 0 -1.774806 -1.394558 0.071035 5 8 0 0.313678 1.151138 -0.096849 6 8 0 0.313677 -1.151139 -0.096849 7 6 0 1.137438 0.000000 0.092518 8 1 0 1.947186 -0.000001 -0.642377 9 1 0 1.538683 -0.000001 1.120882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9496352 8.5604459 4.5414496 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6488764547 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478892 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063700 -0.000065362 0.000004836 2 1 0.000015792 0.000015103 0.000004560 3 6 -0.000063536 0.000065290 0.000004855 4 1 0.000015801 -0.000015065 0.000004571 5 8 0.000022204 0.000063242 0.000014797 6 8 0.000022032 -0.000063272 0.000014782 7 6 0.000040770 0.000000059 -0.000118804 8 1 -0.000006212 0.000000001 0.000060068 9 1 0.000016850 0.000000004 0.000010336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118804 RMS 0.000041680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055272 RMS 0.000022546 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-06 DEPred=-2.20D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-03 DXNew= 5.0454D-01 1.1906D-02 Trust test= 1.02D+00 RLast= 3.97D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01299 0.02235 0.02533 0.02810 0.07748 Eigenvalues --- 0.09918 0.11655 0.11974 0.15888 0.15982 Eigenvalues --- 0.22280 0.29817 0.30544 0.32852 0.35740 Eigenvalues --- 0.36063 0.36168 0.37847 0.43727 0.45735 Eigenvalues --- 0.56914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.87339469D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00276 -0.00781 0.00505 Iteration 1 RMS(Cart)= 0.00045588 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 0.00000 0.00000 0.00000 0.00000 2.03786 R2 2.51341 0.00002 0.00000 0.00009 0.00009 2.51350 R3 2.62567 -0.00006 0.00000 -0.00015 -0.00015 2.62552 R4 2.03786 0.00000 0.00000 0.00000 0.00000 2.03786 R5 2.62567 -0.00006 0.00000 -0.00015 -0.00015 2.62552 R6 2.69878 -0.00004 0.00000 -0.00014 -0.00014 2.69864 R7 2.69878 -0.00004 0.00000 -0.00014 -0.00014 2.69864 R8 2.06643 -0.00004 0.00000 -0.00006 -0.00006 2.06637 R9 2.08601 0.00000 0.00000 0.00006 0.00006 2.08608 A1 2.31381 -0.00002 0.00000 -0.00014 -0.00013 2.31368 A2 2.04025 0.00002 -0.00002 0.00018 0.00016 2.04042 A3 1.92822 0.00000 0.00002 -0.00005 -0.00003 1.92819 A4 2.31381 -0.00002 0.00000 -0.00014 -0.00013 2.31368 A5 1.92822 0.00000 0.00002 -0.00005 -0.00003 1.92819 A6 2.04025 0.00002 -0.00002 0.00018 0.00016 2.04042 A7 1.81678 0.00000 -0.00004 -0.00008 -0.00011 1.81667 A8 1.81678 0.00000 -0.00004 -0.00008 -0.00011 1.81667 A9 1.87488 0.00001 0.00005 -0.00002 0.00003 1.87490 A10 1.91561 0.00002 0.00000 0.00030 0.00030 1.91590 A11 1.91048 -0.00002 -0.00001 -0.00023 -0.00024 1.91025 A12 1.91561 0.00002 0.00000 0.00030 0.00030 1.91590 A13 1.91048 -0.00002 -0.00001 -0.00023 -0.00024 1.91025 A14 1.93576 -0.00001 -0.00001 -0.00013 -0.00015 1.93561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09332 0.00001 0.00002 -0.00006 -0.00004 3.09328 D3 -3.09332 -0.00001 -0.00002 0.00006 0.00004 -3.09328 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98566 0.00000 0.00000 -0.00038 -0.00038 2.98528 D6 -0.19579 0.00001 0.00001 -0.00044 -0.00042 -0.19621 D7 0.19579 -0.00001 -0.00001 0.00044 0.00042 0.19621 D8 -2.98566 0.00000 0.00000 0.00038 0.00038 -2.98528 D9 0.31300 -0.00001 -0.00002 0.00072 0.00070 0.31371 D10 2.39490 0.00004 0.00000 0.00124 0.00124 2.39614 D11 -1.75990 0.00002 -0.00002 0.00112 0.00110 -1.75880 D12 -0.31300 0.00001 0.00002 -0.00072 -0.00070 -0.31371 D13 -2.39490 -0.00004 0.00000 -0.00124 -0.00124 -2.39614 D14 1.75990 -0.00002 0.00002 -0.00112 -0.00110 1.75880 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-9.326965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.33 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3894 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.4281 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5714 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.8978 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.4791 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5714 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.4791 -DE/DX = 0.0 ! ! A6 A(4,3,6) 116.8978 -DE/DX = 0.0 ! ! A7 A(1,5,7) 104.0939 -DE/DX = 0.0 ! ! A8 A(3,6,7) 104.0939 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4226 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7561 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.4627 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7561 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4627 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.911 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 177.2343 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.2343 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 171.0658 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -11.2177 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 11.2177 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -171.0659 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 17.9338 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 137.2175 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -100.8349 -DE/DX = 0.0 ! ! D12 D(3,6,7,5) -17.9338 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) -137.2175 -DE/DX = 0.0 ! ! D14 D(3,6,7,9) 100.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976085 -0.665019 0.051296 2 1 0 1.768856 -1.394559 0.098308 3 6 0 0.976085 0.665019 0.051295 4 1 0 1.768856 1.394558 0.098307 5 8 0 -0.318032 -1.151138 -0.088362 6 8 0 -0.318032 1.151139 -0.088363 7 6 0 -1.143463 0.000000 0.093585 8 1 0 -1.946566 0.000000 -0.648567 9 1 0 -1.553946 0.000001 1.118297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078390 0.000000 3 C 1.330037 2.207386 0.000000 4 H 2.207386 2.789117 1.078390 0.000000 5 O 1.389444 2.109313 2.234428 3.297047 0.000000 6 O 2.234428 3.297047 1.389444 2.109313 2.302277 7 C 2.221828 3.228996 2.221828 3.228996 1.428132 8 H 3.077977 4.038189 3.077977 4.038189 2.071490 9 H 2.825207 3.745154 2.825207 3.745154 2.075724 6 7 8 9 6 O 0.000000 7 C 1.428132 0.000000 8 H 2.071490 1.093510 0.000000 9 H 2.075724 1.103871 1.809961 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981644 0.665019 0.031159 2 1 0 -1.774805 1.394559 0.071035 3 6 0 -0.981644 -0.665018 0.031158 4 1 0 -1.774806 -1.394558 0.071035 5 8 0 0.313678 1.151138 -0.096849 6 8 0 0.313677 -1.151139 -0.096849 7 6 0 1.137438 0.000000 0.092518 8 1 0 1.947186 -0.000001 -0.642377 9 1 0 1.538683 -0.000001 1.120882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9496352 8.5604459 4.5414496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61314 Alpha occ. eigenvalues -- -0.53934 -0.50508 -0.45203 -0.44144 -0.38875 Alpha occ. eigenvalues -- -0.36694 -0.35251 -0.33785 -0.19584 Alpha virt. eigenvalues -- 0.03806 0.11551 0.11922 0.13051 0.14122 Alpha virt. eigenvalues -- 0.16649 0.16675 0.19457 0.32427 0.39146 Alpha virt. eigenvalues -- 0.48286 0.51812 0.53302 0.54520 0.58057 Alpha virt. eigenvalues -- 0.60435 0.62294 0.66872 0.72954 0.80966 Alpha virt. eigenvalues -- 0.82791 0.83212 0.86841 0.89892 0.96030 Alpha virt. eigenvalues -- 1.00689 1.03433 1.05769 1.05954 1.15320 Alpha virt. eigenvalues -- 1.21335 1.28803 1.39413 1.44160 1.45326 Alpha virt. eigenvalues -- 1.51821 1.57145 1.68555 1.71611 1.86190 Alpha virt. eigenvalues -- 1.91125 1.93682 1.97926 1.99293 2.06331 Alpha virt. eigenvalues -- 2.14308 2.18737 2.24230 2.26671 2.37766 Alpha virt. eigenvalues -- 2.42051 2.52320 2.55114 2.68920 2.71624 Alpha virt. eigenvalues -- 2.72865 2.86828 2.90448 3.10267 3.91176 Alpha virt. eigenvalues -- 4.02877 4.14597 4.29394 4.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824346 0.372561 0.629512 -0.041791 0.249804 -0.046040 2 H 0.372561 0.529469 -0.041791 0.000920 -0.034826 0.002675 3 C 0.629512 -0.041791 4.824346 0.372561 -0.046040 0.249804 4 H -0.041791 0.000920 0.372561 0.529469 0.002675 -0.034826 5 O 0.249804 -0.034826 -0.046040 0.002675 8.165851 -0.042618 6 O -0.046040 0.002675 0.249804 -0.034826 -0.042618 8.165851 7 C -0.060658 0.006377 -0.060658 0.006377 0.264365 0.264365 8 H 0.004577 -0.000197 0.004577 -0.000197 -0.032389 -0.032389 9 H 0.007442 -0.000054 0.007442 -0.000054 -0.053954 -0.053954 7 8 9 1 C -0.060658 0.004577 0.007442 2 H 0.006377 -0.000197 -0.000054 3 C -0.060658 0.004577 0.007442 4 H 0.006377 -0.000197 -0.000054 5 O 0.264365 -0.032389 -0.053954 6 O 0.264365 -0.032389 -0.053954 7 C 4.654947 0.370563 0.352218 8 H 0.370563 0.593990 -0.067155 9 H 0.352218 -0.067155 0.673280 Mulliken charges: 1 1 C 0.060247 2 H 0.164866 3 C 0.060247 4 H 0.164866 5 O -0.472868 6 O -0.472868 7 C 0.202104 8 H 0.158619 9 H 0.134788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225113 3 C 0.225112 5 O -0.472868 6 O -0.472868 7 C 0.495511 Electronic spatial extent (au): = 296.4912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5944 Y= 0.0000 Z= 0.3821 Tot= 0.7066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0501 YY= -30.8567 ZZ= -29.5535 XY= 0.0000 XZ= -0.0992 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7700 YY= -3.0366 ZZ= -1.7334 XY= 0.0000 XZ= -0.0992 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0877 YYY= 0.0000 ZZZ= -0.8239 XYY= -6.3091 XXY= 0.0000 XXZ= -0.3942 XZZ= 3.2786 YZZ= 0.0000 YYZ= 0.3590 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7788 YYYY= -155.0683 ZZZZ= -35.1343 XXXY= 0.0000 XXXZ= -3.0032 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1092 ZZZY= 0.0000 XXYY= -46.7760 XXZZ= -36.6564 YYZZ= -32.2952 XXYZ= 0.0000 YYXZ= -0.0857 ZZXY= 0.0000 N-N= 1.776488764547D+02 E-N=-9.803036200709D+02 KE= 2.647877432958D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C3H4O2|DK1814|09-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.9760849059,-0.6650187723,0.0512 957078|H,1.7688555232,-1.3945589303,0.0983081661|C,0.9760851365,0.6650 185593,0.0512951896|H,1.7688562843,1.3945581826,0.0983068775|O,-0.3180 323331,-1.1511381368,-0.0883621745|O,-0.3180316331,1.1511385345,-0.088 3628209|C,-1.1434628002,0.0000003051,0.0935850236|H,-1.9465655727,0.00 00004096,-0.6485668497|H,-1.5539455108,0.0000008483,1.1182968804||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=9.313e-009|RMSF=4. 168e-005|Dipole=0.2324869,-0.0000007,0.1524403|Quadrupole=3.5446831,-2 .2576445,-1.2870386,-0.0000017,0.117223,-0.0000003|PG=C01 [X(C3H4O2)]| |@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:25:05 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9760849059,-0.6650187723,0.0512957078 H,0,1.7688555232,-1.3945589303,0.0983081661 C,0,0.9760851365,0.6650185593,0.0512951896 H,0,1.7688562843,1.3945581826,0.0983068775 O,0,-0.3180323331,-1.1511381368,-0.0883621745 O,0,-0.3180316331,1.1511385345,-0.0883628209 C,0,-1.1434628002,0.0000003051,0.0935850236 H,0,-1.9465655727,0.0000004096,-0.6485668497 H,0,-1.5539455108,0.0000008483,1.1182968804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.33 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0784 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1039 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5714 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8978 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.4791 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5714 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.4791 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 116.8978 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 104.0939 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 104.0939 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.4226 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.7561 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.4627 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.7561 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.4627 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.911 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 177.2343 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -177.2343 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 171.0658 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -11.2177 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 11.2177 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) -171.0659 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 17.9338 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 137.2175 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -100.8349 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) -17.9338 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) -137.2175 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) 100.8349 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 0.976085 -0.665019 0.051296 2 1 0 1.768856 -1.394559 0.098308 3 6 0 0.976085 0.665019 0.051295 4 1 0 1.768856 1.394558 0.098307 5 8 0 -0.318032 -1.151138 -0.088362 6 8 0 -0.318032 1.151139 -0.088363 7 6 0 -1.143463 0.000000 0.093585 8 1 0 -1.946566 0.000000 -0.648567 9 1 0 -1.553946 0.000001 1.118297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078390 0.000000 3 C 1.330037 2.207386 0.000000 4 H 2.207386 2.789117 1.078390 0.000000 5 O 1.389444 2.109313 2.234428 3.297047 0.000000 6 O 2.234428 3.297047 1.389444 2.109313 2.302277 7 C 2.221828 3.228996 2.221828 3.228996 1.428132 8 H 3.077977 4.038189 3.077977 4.038189 2.071490 9 H 2.825207 3.745154 2.825207 3.745154 2.075724 6 7 8 9 6 O 0.000000 7 C 1.428132 0.000000 8 H 2.071490 1.093510 0.000000 9 H 2.075724 1.103871 1.809961 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981644 0.665019 0.031159 2 1 0 -1.774805 1.394559 0.071035 3 6 0 -0.981644 -0.665018 0.031158 4 1 0 -1.774806 -1.394558 0.071035 5 8 0 0.313678 1.151138 -0.096849 6 8 0 0.313677 -1.151139 -0.096849 7 6 0 1.137438 0.000000 0.092518 8 1 0 1.947186 -0.000001 -0.642377 9 1 0 1.538683 -0.000001 1.120882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9496352 8.5604459 4.5414496 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6488764547 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478892 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.57D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.28D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.54D-13 1.05D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.63D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17675 -19.17675 -10.29285 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10922 -1.01361 -0.76950 -0.65005 -0.61314 Alpha occ. eigenvalues -- -0.53934 -0.50508 -0.45203 -0.44144 -0.38875 Alpha occ. eigenvalues -- -0.36694 -0.35251 -0.33785 -0.19584 Alpha virt. eigenvalues -- 0.03806 0.11551 0.11922 0.13051 0.14122 Alpha virt. eigenvalues -- 0.16649 0.16675 0.19457 0.32427 0.39146 Alpha virt. eigenvalues -- 0.48286 0.51812 0.53302 0.54520 0.58057 Alpha virt. eigenvalues -- 0.60435 0.62294 0.66872 0.72954 0.80966 Alpha virt. eigenvalues -- 0.82791 0.83212 0.86841 0.89892 0.96030 Alpha virt. eigenvalues -- 1.00689 1.03433 1.05769 1.05954 1.15320 Alpha virt. eigenvalues -- 1.21335 1.28803 1.39413 1.44160 1.45325 Alpha virt. eigenvalues -- 1.51821 1.57145 1.68555 1.71611 1.86190 Alpha virt. eigenvalues -- 1.91125 1.93682 1.97926 1.99293 2.06331 Alpha virt. eigenvalues -- 2.14308 2.18737 2.24230 2.26671 2.37766 Alpha virt. eigenvalues -- 2.42051 2.52320 2.55114 2.68920 2.71624 Alpha virt. eigenvalues -- 2.72865 2.86828 2.90448 3.10267 3.91176 Alpha virt. eigenvalues -- 4.02877 4.14597 4.29394 4.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824347 0.372561 0.629512 -0.041791 0.249804 -0.046040 2 H 0.372561 0.529469 -0.041791 0.000920 -0.034826 0.002675 3 C 0.629512 -0.041791 4.824346 0.372561 -0.046040 0.249805 4 H -0.041791 0.000920 0.372561 0.529469 0.002675 -0.034826 5 O 0.249804 -0.034826 -0.046040 0.002675 8.165851 -0.042618 6 O -0.046040 0.002675 0.249805 -0.034826 -0.042618 8.165851 7 C -0.060658 0.006377 -0.060658 0.006377 0.264365 0.264365 8 H 0.004577 -0.000197 0.004577 -0.000197 -0.032389 -0.032389 9 H 0.007442 -0.000054 0.007442 -0.000054 -0.053954 -0.053954 7 8 9 1 C -0.060658 0.004577 0.007442 2 H 0.006377 -0.000197 -0.000054 3 C -0.060658 0.004577 0.007442 4 H 0.006377 -0.000197 -0.000054 5 O 0.264365 -0.032389 -0.053954 6 O 0.264365 -0.032389 -0.053954 7 C 4.654947 0.370563 0.352218 8 H 0.370563 0.593990 -0.067155 9 H 0.352218 -0.067155 0.673280 Mulliken charges: 1 1 C 0.060246 2 H 0.164866 3 C 0.060247 4 H 0.164866 5 O -0.472868 6 O -0.472868 7 C 0.202104 8 H 0.158619 9 H 0.134788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225112 3 C 0.225113 5 O -0.472868 6 O -0.472868 7 C 0.495511 APT charges: 1 1 C 0.237638 2 H 0.082478 3 C 0.237639 4 H 0.082478 5 O -0.633337 6 O -0.633337 7 C 0.770158 8 H -0.046645 9 H -0.097071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320116 3 C 0.320117 5 O -0.633337 6 O -0.633337 7 C 0.626442 Electronic spatial extent (au): = 296.4912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5944 Y= 0.0000 Z= 0.3821 Tot= 0.7066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0501 YY= -30.8567 ZZ= -29.5535 XY= 0.0000 XZ= -0.0992 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7700 YY= -3.0366 ZZ= -1.7334 XY= 0.0000 XZ= -0.0992 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0877 YYY= 0.0000 ZZZ= -0.8239 XYY= -6.3091 XXY= 0.0000 XXZ= -0.3942 XZZ= 3.2786 YZZ= 0.0000 YYZ= 0.3590 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7788 YYYY= -155.0683 ZZZZ= -35.1343 XXXY= 0.0000 XXXZ= -3.0032 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1092 ZZZY= 0.0000 XXYY= -46.7760 XXZZ= -36.6564 YYZZ= -32.2952 XXYZ= 0.0000 YYXZ= -0.0857 ZZXY= 0.0000 N-N= 1.776488764547D+02 E-N=-9.803036251291D+02 KE= 2.647877451323D+02 Exact polarizability: 40.138 0.000 37.500 0.077 0.000 22.086 Approx polarizability: 51.838 0.000 68.291 -0.480 0.000 30.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0002 0.0009 6.1347 7.8933 9.2907 Low frequencies --- 149.6896 509.7752 715.4762 Diagonal vibrational polarizability: 4.9581059 3.8919773 17.0341704 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 -- 149.6894 509.7752 715.4762 Red. masses -- 2.6233 4.5546 1.4353 Frc consts -- 0.0346 0.6974 0.4329 IR Inten -- 11.2568 0.1311 44.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 0.02 0.00 -0.09 2 1 0.03 0.00 0.21 0.03 0.01 0.58 0.02 -0.05 0.69 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 0.02 0.00 -0.09 4 1 0.03 0.00 0.21 -0.03 0.01 -0.58 0.02 0.05 0.69 5 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 0.09 0.02 6 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 -0.09 0.02 7 6 -0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 0.01 8 1 0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 0.01 9 1 -0.54 0.00 0.37 0.00 0.13 0.00 -0.06 0.00 0.01 4 5 6 A A A Frequencies -- 724.7028 780.2171 885.4290 Red. masses -- 3.7016 1.2714 8.2103 Frc consts -- 1.1454 0.4560 3.7924 IR Inten -- 12.7316 0.1972 15.6645 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 2 1 -0.14 -0.22 -0.52 0.06 0.01 0.70 -0.21 0.34 0.16 3 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.14 0.22 -0.52 -0.06 0.01 -0.70 0.21 0.34 -0.16 5 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.17 0.00 6 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.17 0.00 7 6 -0.14 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 8 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 9 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 943.7755 1008.7936 1023.4769 Red. masses -- 3.4665 4.6501 5.4109 Frc consts -- 1.8192 2.7881 3.3395 IR Inten -- 91.2836 15.7039 15.6664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 0.32 -0.03 0.01 0.22 0.00 -0.02 2 1 -0.33 -0.32 0.10 0.50 0.16 0.01 0.32 0.08 0.01 3 6 0.05 -0.03 -0.02 -0.32 -0.03 -0.01 0.22 0.00 -0.02 4 1 0.33 -0.32 -0.10 -0.50 0.16 -0.01 0.32 -0.08 0.01 5 8 -0.01 0.19 -0.04 -0.19 0.05 0.00 0.01 -0.17 0.07 6 8 0.01 0.19 0.04 0.19 0.05 0.00 0.01 0.17 0.07 7 6 0.00 -0.34 0.00 0.00 -0.14 0.00 -0.45 0.00 -0.12 8 1 0.00 -0.57 0.00 0.00 0.11 0.00 -0.39 0.00 -0.05 9 1 0.00 -0.18 0.00 0.00 0.38 0.00 -0.49 0.00 -0.08 10 11 12 A A A Frequencies -- 1121.1371 1166.9708 1205.5725 Red. masses -- 1.7696 1.5601 2.3207 Frc consts -- 1.3105 1.2517 1.9872 IR Inten -- 34.3784 14.4093 171.3072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.01 0.02 -0.03 -0.01 -0.11 -0.02 0.01 2 1 0.31 0.54 -0.03 -0.13 -0.20 0.03 -0.50 -0.43 0.04 3 6 -0.11 -0.06 0.01 0.02 0.03 -0.01 -0.11 0.02 0.01 4 1 0.31 -0.54 -0.03 -0.13 0.20 0.03 -0.50 0.43 0.04 5 8 0.08 0.04 0.02 -0.04 -0.03 0.05 0.17 -0.02 0.00 6 8 0.08 -0.04 0.02 -0.04 0.03 0.05 0.17 0.02 0.00 7 6 -0.04 0.00 -0.09 0.09 0.00 -0.17 -0.12 0.00 -0.03 8 1 0.19 0.00 0.16 0.60 0.00 0.37 -0.10 0.00 -0.02 9 1 -0.32 0.00 0.01 -0.58 0.00 0.09 -0.05 0.00 -0.05 13 14 15 A A A Frequencies -- 1220.2470 1315.3820 1466.7374 Red. masses -- 1.0777 1.2802 1.3629 Frc consts -- 0.9455 1.3051 1.7275 IR Inten -- 0.7205 2.4494 8.3154 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 -0.06 0.01 -0.06 -0.04 0.01 2 1 -0.06 -0.09 0.00 0.40 0.46 -0.04 0.12 0.17 -0.01 3 6 -0.03 0.00 0.01 0.08 -0.06 -0.01 0.06 -0.04 -0.01 4 1 0.06 -0.09 0.00 -0.40 0.46 0.04 -0.12 0.17 0.01 5 8 0.01 0.01 -0.03 -0.02 0.04 -0.01 0.05 0.02 0.00 6 8 -0.01 0.01 0.03 0.02 0.04 0.01 -0.05 0.02 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 9 1 0.00 -0.63 0.00 0.00 -0.44 0.00 0.00 0.71 0.00 16 17 18 A A A Frequencies -- 1567.7046 1702.9541 2974.5775 Red. masses -- 1.1054 5.8175 1.0724 Frc consts -- 1.6007 9.9402 5.5904 IR Inten -- 7.3266 29.7021 125.5617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 0.05 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 -0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 6 8 0.01 0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 8 1 -0.45 0.00 -0.54 0.07 0.00 0.03 0.12 0.00 -0.13 9 1 -0.65 0.00 0.27 0.04 0.00 0.00 0.34 0.00 0.92 19 20 21 A A A Frequencies -- 3113.7674 3300.9265 3326.3050 Red. masses -- 1.0978 1.0885 1.1130 Frc consts -- 6.2710 6.9881 7.2556 IR Inten -- 50.7410 1.4586 1.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.72 0.00 -0.68 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.65528 210.82327 397.39321 X 0.00000 0.99999 0.00419 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00419 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42951 0.41084 0.21795 Rotational constants (GHZ): 8.94964 8.56045 4.54145 Zero-point vibrational energy 180777.4 (Joules/Mol) 43.20683 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.37 733.45 1029.41 1042.68 1122.56 (Kelvin) 1273.93 1357.88 1451.43 1472.55 1613.06 1679.01 1734.55 1755.66 1892.54 2110.31 2255.57 2450.17 4279.75 4480.01 4749.29 4785.81 Zero-point correction= 0.068854 (Hartree/Particle) Thermal correction to Energy= 0.073110 Thermal correction to Enthalpy= 0.074054 Thermal correction to Gibbs Free Energy= 0.041813 Sum of electronic and zero-point Energies= -267.041624 Sum of electronic and thermal Energies= -267.037369 Sum of electronic and thermal Enthalpies= -267.036425 Sum of electronic and thermal Free Energies= -267.068665 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.877 14.246 67.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.100 8.284 4.777 Vibration 1 0.618 1.903 2.676 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.585078D-19 -19.232786 -44.285126 Total V=0 0.274159D+13 12.438003 28.639560 Vib (Bot) 0.523417D-31 -31.281152 -72.027514 Vib (Bot) 1 0.135472D+01 0.131849 0.303594 Vib (Bot) 2 0.319596D+00 -0.495399 -1.140699 Vib (V=0) 0.245266D+01 0.389637 0.897172 Vib (V=0) 1 0.194404D+01 0.288706 0.664771 Vib (V=0) 2 0.109341D+01 0.038785 0.089306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465287D+05 4.667721 10.747824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063568 -0.000065366 0.000004854 2 1 0.000015803 0.000015078 0.000004562 3 6 -0.000063576 0.000065422 0.000004848 4 1 0.000015780 -0.000015103 0.000004572 5 8 0.000022090 0.000063157 0.000014775 6 8 0.000022086 -0.000063304 0.000014784 7 6 0.000040720 0.000000146 -0.000118807 8 1 -0.000006198 -0.000000014 0.000060075 9 1 0.000016863 -0.000000016 0.000010337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118807 RMS 0.000041677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055192 RMS 0.000022541 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 --- 0.00269 0.01130 0.02189 0.03490 0.08375 Eigenvalues --- 0.09251 0.10351 0.10675 0.11506 0.12082 Eigenvalues --- 0.20751 0.26496 0.26662 0.29233 0.32165 Eigenvalues --- 0.34959 0.37908 0.38484 0.38968 0.42459 Eigenvalues --- 0.58862 Angle between quadratic step and forces= 72.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00189452 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R2 2.51341 0.00002 0.00000 0.00014 0.00014 2.51355 R3 2.62567 -0.00006 0.00000 -0.00007 -0.00007 2.62560 R4 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R5 2.62567 -0.00006 0.00000 -0.00007 -0.00007 2.62560 R6 2.69878 -0.00004 0.00000 -0.00029 -0.00029 2.69849 R7 2.69878 -0.00004 0.00000 -0.00029 -0.00029 2.69849 R8 2.06643 -0.00004 0.00000 -0.00024 -0.00024 2.06620 R9 2.08601 0.00000 0.00000 0.00015 0.00015 2.08616 A1 2.31381 -0.00002 0.00000 -0.00023 -0.00023 2.31358 A2 2.04025 0.00002 0.00000 0.00037 0.00037 2.04062 A3 1.92822 0.00000 0.00000 -0.00017 -0.00017 1.92806 A4 2.31381 -0.00002 0.00000 -0.00023 -0.00023 2.31358 A5 1.92822 0.00000 0.00000 -0.00017 -0.00017 1.92806 A6 2.04025 0.00002 0.00000 0.00037 0.00037 2.04062 A7 1.81678 0.00000 0.00000 -0.00058 -0.00059 1.81620 A8 1.81678 0.00000 0.00000 -0.00058 -0.00059 1.81620 A9 1.87488 0.00001 0.00000 -0.00016 -0.00017 1.87471 A10 1.91561 0.00002 0.00000 0.00034 0.00034 1.91594 A11 1.91048 -0.00002 0.00000 -0.00030 -0.00030 1.91019 A12 1.91561 0.00002 0.00000 0.00034 0.00034 1.91594 A13 1.91048 -0.00002 0.00000 -0.00030 -0.00030 1.91019 A14 1.93576 -0.00001 0.00000 0.00007 0.00007 1.93583 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09332 0.00001 0.00000 -0.00053 -0.00053 3.09279 D3 -3.09332 -0.00001 0.00000 0.00053 0.00053 -3.09279 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98566 0.00000 0.00000 -0.00220 -0.00220 2.98346 D6 -0.19579 0.00001 0.00000 -0.00266 -0.00266 -0.19844 D7 0.19579 -0.00001 0.00000 0.00266 0.00266 0.19844 D8 -2.98566 0.00000 0.00000 0.00220 0.00220 -2.98346 D9 0.31300 -0.00001 0.00000 0.00432 0.00432 0.31732 D10 2.39490 0.00004 0.00000 0.00482 0.00482 2.39972 D11 -1.75990 0.00002 0.00000 0.00493 0.00493 -1.75497 D12 -0.31300 0.00001 0.00000 -0.00432 -0.00432 -0.31732 D13 -2.39490 -0.00004 0.00000 -0.00482 -0.00482 -2.39972 D14 1.75990 -0.00002 0.00000 -0.00493 -0.00493 1.75497 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006145 0.001800 NO RMS Displacement 0.001895 0.001200 NO Predicted change in Energy=-2.619621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C3H4O2|DK1814|09-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9760849059,-0.6650187723,0.051 2957078|H,1.7688555232,-1.3945589303,0.0983081661|C,0.9760851365,0.665 0185593,0.0512951896|H,1.7688562843,1.3945581826,0.0983068775|O,-0.318 0323331,-1.1511381368,-0.0883621745|O,-0.3180316331,1.1511385345,-0.08 83628209|C,-1.1434628002,0.0000003051,0.0935850236|H,-1.9465655727,0.0 000004096,-0.6485668497|H,-1.5539455108,0.0000008483,1.1182968804||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=5.943e-009|RMSF=4 .168e-005|ZeroPoint=0.0688545|Thermal=0.0731098|Dipole=0.2324868,0.000 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:25:52 2017.