Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1656. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.c hk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=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 -0.52632 0.01548 0. H -1.10292 0.01548 -0.93371 H -1.10322 0.01548 0.93355 O 0.34948 1.18209 0.00018 O 0.34947 -1.15113 0.00018 C 1.66272 0.68811 0.00006 H 2.39516 1.4662 0.00004 C 1.66271 -0.65716 0.00006 H 2.39515 -1.43526 0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(1,3) 1.0974 estimate D2E/DX2 ! ! R3 R(1,4) 1.4588 estimate D2E/DX2 ! ! R4 R(1,5) 1.4588 estimate D2E/DX2 ! ! R5 R(4,6) 1.4031 estimate D2E/DX2 ! ! R6 R(5,8) 1.4031 estimate D2E/DX2 ! ! R7 R(6,7) 1.0686 estimate D2E/DX2 ! ! R8 R(6,8) 1.3453 estimate D2E/DX2 ! ! R9 R(8,9) 1.0686 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.5882 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.394 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.3942 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3909 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.3912 estimate D2E/DX2 ! ! A6 A(4,1,5) 106.2082 estimate D2E/DX2 ! ! A7 A(1,4,6) 106.2821 estimate D2E/DX2 ! ! A8 A(1,5,8) 106.2821 estimate D2E/DX2 ! ! A9 A(4,6,7) 112.6552 estimate D2E/DX2 ! ! A10 A(4,6,8) 110.6139 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.7309 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.6138 estimate D2E/DX2 ! ! A13 A(5,8,9) 112.6551 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.7311 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -116.2772 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 116.3049 estimate D2E/DX2 ! ! D3 D(5,1,4,6) 0.0163 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 116.2771 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -116.3047 estimate D2E/DX2 ! ! D6 D(4,1,5,8) -0.0163 estimate D2E/DX2 ! ! D7 D(1,4,6,7) 179.9921 estimate D2E/DX2 ! ! D8 D(1,4,6,8) -0.0105 estimate D2E/DX2 ! ! D9 D(1,5,8,6) 0.0105 estimate D2E/DX2 ! ! D10 D(1,5,8,9) -179.992 estimate D2E/DX2 ! ! D11 D(4,6,8,5) 0.0 estimate D2E/DX2 ! ! D12 D(4,6,8,9) -179.9966 estimate D2E/DX2 ! ! D13 D(7,6,8,5) 179.9965 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -0.0001 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 -0.526316 0.015480 0.000000 2 1 0 -1.102920 0.015483 -0.933708 3 1 0 -1.103219 0.015484 0.933550 4 8 0 0.349475 1.182092 0.000178 5 8 0 0.349468 -1.151134 0.000178 6 6 0 1.662717 0.688111 0.000061 7 1 0 2.395162 1.466200 0.000040 8 6 0 1.662714 -0.657160 0.000061 9 1 0 2.395153 -1.435255 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097398 0.000000 3 H 1.097421 1.867258 0.000000 4 O 1.458764 2.083884 2.083861 0.000000 5 O 1.458762 2.083883 2.083862 2.333226 0.000000 6 C 2.290043 2.995513 2.995702 1.403076 2.259966 7 H 3.261843 3.900390 3.900601 2.065321 3.321942 8 C 2.290043 2.995514 2.995703 2.259966 1.403077 9 H 3.261842 3.900390 3.900602 3.321943 2.065321 6 7 8 9 6 C 0.000000 7 H 1.068596 0.000000 8 C 1.345271 2.246138 0.000000 9 H 2.246140 2.901455 1.068597 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 -1.183432 -0.000003 0.000092 2 1 0 -1.760036 -0.000007 0.933800 3 1 0 -1.760335 -0.000008 -0.933458 4 8 0 -0.307640 -1.166614 -0.000086 5 8 0 -0.307649 1.166612 -0.000086 6 6 0 1.005602 -0.672632 0.000031 7 1 0 1.738047 -1.450720 0.000052 8 6 0 1.005597 0.672639 0.000031 9 1 0 1.738036 1.450735 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843640 8.3678453 4.3917149 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 175.3493779406 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= 2.22D-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) = -267.112416313 A.U. after 13 cycles NFock= 13 Conv=0.43D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17385 -19.17385 -10.29626 -10.23723 -10.23642 Alpha occ. eigenvalues -- -1.09080 -1.00142 -0.76500 -0.64585 -0.61160 Alpha occ. eigenvalues -- -0.53308 -0.50096 -0.44587 -0.43585 -0.38874 Alpha occ. eigenvalues -- -0.35547 -0.34938 -0.34087 -0.19224 Alpha virt. eigenvalues -- 0.03631 0.10233 0.11391 0.12056 0.14635 Alpha virt. eigenvalues -- 0.15779 0.16660 0.17896 0.32287 0.38269 Alpha virt. eigenvalues -- 0.47904 0.51482 0.52240 0.53542 0.58074 Alpha virt. eigenvalues -- 0.59479 0.62249 0.67614 0.72954 0.80195 Alpha virt. eigenvalues -- 0.80246 0.82350 0.85501 0.88829 0.94928 Alpha virt. eigenvalues -- 0.98905 1.02199 1.04576 1.06760 1.12857 Alpha virt. eigenvalues -- 1.20099 1.32644 1.34761 1.35822 1.41147 Alpha virt. eigenvalues -- 1.52757 1.53967 1.66760 1.70346 1.78375 Alpha virt. eigenvalues -- 1.86513 1.88394 1.89546 1.90765 1.91743 Alpha virt. eigenvalues -- 1.93456 1.98905 2.03581 2.05378 2.07577 Alpha virt. eigenvalues -- 2.24719 2.36370 2.38529 2.41018 2.43536 Alpha virt. eigenvalues -- 2.44796 2.52311 2.54731 2.58971 2.70070 Alpha virt. eigenvalues -- 2.71029 2.73057 2.78659 2.81734 2.92335 Alpha virt. eigenvalues -- 2.98034 3.15295 3.25898 3.26700 3.36949 Alpha virt. eigenvalues -- 3.74545 3.93978 4.01441 4.23874 4.43165 Alpha virt. eigenvalues -- 4.64813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547873 0.370469 0.370489 0.252612 0.252613 -0.054357 2 H 0.370469 0.648492 -0.062903 -0.041327 -0.041327 0.004878 3 H 0.370489 -0.062903 0.648437 -0.041313 -0.041313 0.004877 4 O 0.252612 -0.041327 -0.041313 8.202272 -0.038505 0.245843 5 O 0.252613 -0.041327 -0.041313 -0.038505 8.202271 -0.043252 6 C -0.054357 0.004878 0.004877 0.245843 -0.043252 4.760732 7 H 0.006089 -0.000184 -0.000184 -0.036134 0.002643 0.385080 8 C -0.054357 0.004878 0.004877 -0.043252 0.245842 0.622037 9 H 0.006089 -0.000184 -0.000184 0.002643 -0.036134 -0.038763 7 8 9 1 C 0.006089 -0.054357 0.006089 2 H -0.000184 0.004878 -0.000184 3 H -0.000184 0.004877 -0.000184 4 O -0.036134 -0.043252 0.002643 5 O 0.002643 0.245842 -0.036134 6 C 0.385080 0.622037 -0.038763 7 H 0.559300 -0.038764 0.000691 8 C -0.038764 4.760734 0.385080 9 H 0.000691 0.385080 0.559300 Mulliken charges: 1 1 C 0.302480 2 H 0.117206 3 H 0.117217 4 O -0.502838 5 O -0.502837 6 C 0.112925 7 H 0.121462 8 C 0.112924 9 H 0.121462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.536903 4 O -0.502838 5 O -0.502837 6 C 0.234387 8 C 0.234386 Electronic spatial extent (au): = 302.7960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4415 Y= 0.0000 Z= 0.0004 Tot= 0.4415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1143 YY= -30.9068 ZZ= -29.2843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6541 YY= -3.1383 ZZ= -1.5158 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5432 YYY= 0.0001 ZZZ= -0.0006 XYY= 6.8177 XXY= -0.0001 XXZ= -0.0003 XZZ= -3.9414 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7104 YYYY= -158.8748 ZZZZ= -33.6832 XXXY= -0.0001 XXXZ= 0.0022 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -47.7407 XXZZ= -36.4889 YYZZ= -33.0368 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.753493779406D+02 E-N=-9.757162946021D+02 KE= 2.646234574094D+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 0.034557884 0.000000712 0.000031590 2 1 -0.005770295 -0.000000073 0.005475504 3 1 -0.005764138 -0.000000174 -0.005496396 4 8 -0.002058742 -0.012682030 -0.000005860 5 8 -0.002058273 0.012681652 -0.000005813 6 6 -0.019325051 -0.016643870 0.000001361 7 1 0.009871985 -0.000244416 -0.000000879 8 6 -0.019325359 0.016643567 0.000001341 9 1 0.009871990 0.000244631 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.034557884 RMS 0.010796228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020280388 RMS 0.006451007 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 --- 0.01061 0.02021 0.02413 0.02645 0.07759 Eigenvalues --- 0.10081 0.11297 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23579 0.33969 0.33971 0.35159 Eigenvalues --- 0.36239 0.37408 0.37408 0.42850 0.44619 Eigenvalues --- 0.53573 RFO step: Lambda=-5.44220374D-03 EMin= 1.06095992D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02613432 RMS(Int)= 0.00072439 Iteration 2 RMS(Cart)= 0.00068745 RMS(Int)= 0.00023023 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 -0.00163 0.00000 -0.00471 -0.00471 2.06907 R2 2.07382 -0.00165 0.00000 -0.00477 -0.00477 2.06906 R3 2.75667 -0.01434 0.00000 -0.03786 -0.03772 2.71894 R4 2.75666 -0.01434 0.00000 -0.03786 -0.03772 2.71894 R5 2.65143 -0.01004 0.00000 -0.02207 -0.02213 2.62930 R6 2.65143 -0.01004 0.00000 -0.02207 -0.02213 2.62930 R7 2.01935 0.00659 0.00000 0.01736 0.01736 2.03671 R8 2.54219 -0.02028 0.00000 -0.03602 -0.03619 2.50600 R9 2.01935 0.00659 0.00000 0.01736 0.01736 2.03671 A1 2.03485 -0.00772 0.00000 -0.07604 -0.07601 1.95884 A2 1.89183 0.00114 0.00000 0.01455 0.01399 1.90583 A3 1.89184 0.00114 0.00000 0.01455 0.01399 1.90583 A4 1.89178 0.00115 0.00000 0.01461 0.01406 1.90584 A5 1.89178 0.00115 0.00000 0.01461 0.01405 1.90584 A6 1.85368 0.00421 0.00000 0.02657 0.02634 1.88003 A7 1.85497 -0.00440 0.00000 -0.02034 -0.02010 1.83487 A8 1.85497 -0.00440 0.00000 -0.02034 -0.02010 1.83487 A9 1.96620 0.00628 0.00000 0.04137 0.04143 2.00763 A10 1.93058 0.00229 0.00000 0.00705 0.00693 1.93751 A11 2.38640 -0.00857 0.00000 -0.04842 -0.04836 2.33805 A12 1.93057 0.00229 0.00000 0.00705 0.00693 1.93751 A13 1.96620 0.00628 0.00000 0.04137 0.04143 2.00763 A14 2.38641 -0.00857 0.00000 -0.04842 -0.04836 2.33805 D1 -2.02942 -0.00405 0.00000 -0.03769 -0.03802 -2.06744 D2 2.02990 0.00406 0.00000 0.03777 0.03810 2.06800 D3 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00027 D4 2.02942 0.00405 0.00000 0.03769 0.03803 2.06744 D5 -2.02990 -0.00406 0.00000 -0.03777 -0.03810 -2.06800 D6 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00027 D7 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D8 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D9 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D10 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D13 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020280 0.000450 NO RMS Force 0.006451 0.000300 NO Maximum Displacement 0.074670 0.001800 NO RMS Displacement 0.026496 0.001200 NO Predicted change in Energy=-2.805081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503936 0.015481 0.000030 2 1 0 -1.114172 0.015483 -0.909049 3 1 0 -1.114521 0.015483 0.908869 4 8 0 0.344641 1.177406 0.000188 5 8 0 0.344634 -1.146448 0.000188 6 6 0 1.643494 0.678535 0.000063 7 1 0 2.419307 1.426687 0.000023 8 6 0 1.643491 -0.647585 0.000063 9 1 0 2.419298 -1.395742 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094904 0.000000 3 H 1.094898 1.817918 0.000000 4 O 1.438803 2.074829 2.074830 0.000000 5 O 1.438801 2.074828 2.074830 2.323854 0.000000 6 C 2.247465 2.978397 2.978626 1.391363 2.240000 7 H 3.246052 3.911954 3.912217 2.089588 3.305343 8 C 2.247465 2.978398 2.978627 2.240000 1.391364 9 H 3.246051 3.911954 3.912216 3.305343 2.089588 6 7 8 9 6 C 0.000000 7 H 1.077783 0.000000 8 C 1.326120 2.214609 0.000000 9 H 2.214610 2.822428 1.077783 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 -1.157157 -0.000002 0.000070 2 1 0 -1.767394 -0.000004 0.909150 3 1 0 -1.767743 -0.000004 -0.908768 4 8 0 -0.308581 -1.161928 -0.000088 5 8 0 -0.308587 1.161926 -0.000088 6 6 0 0.990273 -0.663058 0.000037 7 1 0 1.766085 -1.411210 0.000077 8 6 0 0.990270 0.663062 0.000037 9 1 0 1.766078 1.411219 0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8819768 8.5052337 4.4728372 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 176.9643739278 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= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000001 Ang= 0.00 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) = -267.115736952 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0089 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 0.009157091 0.000000397 0.000001516 2 1 -0.003282514 0.000000010 -0.000101974 3 1 -0.003281070 0.000000005 0.000099047 4 8 -0.000618946 -0.005535231 0.000001059 5 8 -0.000618285 0.005534905 0.000001085 6 6 -0.002800627 0.006280966 -0.000000136 7 1 0.002122790 -0.002316575 -0.000000202 8 6 -0.002801296 -0.006281155 -0.000000214 9 1 0.002122857 0.002316679 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.009157091 RMS 0.003230598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003751357 RMS 0.001599822 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.32D-03 DEPred=-2.81D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0064D-01 Trust test= 1.18D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02621 0.07382 Eigenvalues --- 0.08527 0.11597 0.11952 0.13888 0.16000 Eigenvalues --- 0.22521 0.24437 0.33255 0.33970 0.34672 Eigenvalues --- 0.36257 0.37408 0.37918 0.42830 0.44439 Eigenvalues --- 0.57223 RFO step: Lambda=-3.91165636D-04 EMin= 1.05604517D-02 Quartic linear search produced a step of 0.25438. Iteration 1 RMS(Cart)= 0.01381401 RMS(Int)= 0.00018739 Iteration 2 RMS(Cart)= 0.00016691 RMS(Int)= 0.00007693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06907 0.00191 -0.00120 0.00797 0.00677 2.07584 R2 2.06906 0.00191 -0.00121 0.00797 0.00676 2.07582 R3 2.71894 -0.00301 -0.00960 -0.00382 -0.01337 2.70557 R4 2.71894 -0.00301 -0.00960 -0.00382 -0.01337 2.70557 R5 2.62930 -0.00162 -0.00563 0.00006 -0.00559 2.62370 R6 2.62930 -0.00162 -0.00563 0.00005 -0.00560 2.62370 R7 2.03671 -0.00008 0.00442 -0.00361 0.00081 2.03752 R8 2.50600 0.00121 -0.00921 0.01030 0.00104 2.50704 R9 2.03671 -0.00008 0.00442 -0.00361 0.00081 2.03752 A1 1.95884 -0.00265 -0.01933 -0.01567 -0.03497 1.92387 A2 1.90583 0.00076 0.00356 0.00567 0.00905 1.91488 A3 1.90583 0.00076 0.00356 0.00567 0.00905 1.91488 A4 1.90584 0.00076 0.00358 0.00564 0.00904 1.91487 A5 1.90584 0.00076 0.00358 0.00564 0.00904 1.91487 A6 1.88003 -0.00032 0.00670 -0.00668 -0.00007 1.87996 A7 1.83487 0.00127 -0.00511 0.00889 0.00386 1.83873 A8 1.83487 0.00127 -0.00511 0.00889 0.00386 1.83873 A9 2.00763 0.00375 0.01054 0.01864 0.02920 2.03683 A10 1.93751 -0.00111 0.00176 -0.00555 -0.00382 1.93368 A11 2.33805 -0.00265 -0.01230 -0.01310 -0.02538 2.31267 A12 1.93751 -0.00110 0.00176 -0.00555 -0.00382 1.93368 A13 2.00763 0.00375 0.01054 0.01864 0.02920 2.03683 A14 2.33805 -0.00265 -0.01230 -0.01310 -0.02538 2.31267 D1 -2.06744 -0.00115 -0.00967 -0.00605 -0.01584 -2.08328 D2 2.06800 0.00115 0.00969 0.00610 0.01591 2.08391 D3 0.00027 0.00000 0.00000 0.00005 0.00004 0.00032 D4 2.06744 0.00115 0.00967 0.00605 0.01584 2.08328 D5 -2.06800 -0.00115 -0.00969 -0.00610 -0.01591 -2.08391 D6 -0.00027 0.00000 0.00000 -0.00005 -0.00005 -0.00032 D7 3.14146 0.00000 0.00000 -0.00002 -0.00002 3.14144 D8 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D9 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D10 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14144 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D13 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.036593 0.001800 NO RMS Displacement 0.013830 0.001200 NO Predicted change in Energy=-3.568459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501060 0.015481 0.000033 2 1 0 -1.129135 0.015483 -0.901185 3 1 0 -1.129503 0.015483 0.900980 4 8 0 0.343382 1.171662 0.000212 5 8 0 0.343375 -1.140705 0.000212 6 6 0 1.641365 0.678810 0.000062 7 1 0 2.436229 1.407323 0.000012 8 6 0 1.641361 -0.647860 0.000062 9 1 0 2.436221 -1.376378 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098487 0.000000 3 H 1.098475 1.802165 0.000000 4 O 1.431725 2.077877 2.077865 0.000000 5 O 1.431725 2.077878 2.077865 2.312367 0.000000 6 C 2.242764 2.987963 2.988204 1.388403 2.235041 7 H 3.250368 3.932073 3.932353 2.106073 3.297344 8 C 2.242764 2.987963 2.988204 2.235041 1.388403 9 H 3.250367 3.932073 3.932354 3.297344 2.106073 6 7 8 9 6 C 0.000000 7 H 1.078212 0.000000 8 C 1.326669 2.203540 0.000000 9 H 2.203541 2.783700 1.078211 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 -1.153635 0.000000 0.000076 2 1 0 -1.781711 -0.000001 0.901294 3 1 0 -1.782078 -0.000001 -0.900871 4 8 0 -0.309196 -1.156183 -0.000103 5 8 0 -0.309197 1.156183 -0.000103 6 6 0 0.988788 -0.663334 0.000047 7 1 0 1.783650 -1.391849 0.000097 8 6 0 0.988788 0.663335 0.000047 9 1 0 1.783649 1.391851 0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8752014 8.5854707 4.4908984 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 177.3109016582 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= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 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) = -267.116098772 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.001403188 0.000000213 0.000000569 2 1 -0.000244150 -0.000000035 -0.000473102 3 1 -0.000245596 -0.000000039 0.000472474 4 8 0.000108559 -0.000043896 0.000000560 5 8 0.000108775 0.000043762 0.000000531 6 6 -0.000358258 0.002581022 -0.000000440 7 1 -0.000206966 -0.000432382 -0.000000094 8 6 -0.000358650 -0.002581034 -0.000000421 9 1 -0.000206901 0.000432388 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581034 RMS 0.000784180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917625 RMS 0.000419282 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 8.4198D-01 2.3479D-01 Trust test= 1.01D+00 RLast= 7.83D-02 DXMaxT set to 5.01D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02035 0.02355 0.02607 0.07284 Eigenvalues --- 0.08672 0.11651 0.12009 0.13429 0.16000 Eigenvalues --- 0.22526 0.24922 0.32434 0.33970 0.34699 Eigenvalues --- 0.36248 0.37408 0.37996 0.42811 0.44035 Eigenvalues --- 0.58597 RFO step: Lambda=-1.53140177D-05 EMin= 1.05495007D-02 Quartic linear search produced a step of 0.04840. Iteration 1 RMS(Cart)= 0.00111091 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07584 0.00053 0.00033 0.00139 0.00171 2.07755 R2 2.07582 0.00053 0.00033 0.00139 0.00171 2.07753 R3 2.70557 -0.00012 -0.00065 -0.00046 -0.00111 2.70446 R4 2.70557 -0.00012 -0.00065 -0.00046 -0.00111 2.70446 R5 2.62370 -0.00061 -0.00027 -0.00133 -0.00160 2.62210 R6 2.62370 -0.00061 -0.00027 -0.00133 -0.00160 2.62210 R7 2.03752 -0.00044 0.00004 -0.00113 -0.00109 2.03643 R8 2.50704 0.00192 0.00005 0.00345 0.00350 2.51054 R9 2.03752 -0.00044 0.00004 -0.00113 -0.00109 2.03643 A1 1.92387 0.00008 -0.00169 0.00073 -0.00096 1.92291 A2 1.91488 -0.00021 0.00044 -0.00091 -0.00047 1.91440 A3 1.91488 -0.00021 0.00044 -0.00091 -0.00048 1.91440 A4 1.91487 -0.00021 0.00044 -0.00090 -0.00047 1.91441 A5 1.91487 -0.00021 0.00044 -0.00090 -0.00047 1.91441 A6 1.87996 0.00076 0.00000 0.00292 0.00292 1.88288 A7 1.83873 -0.00028 0.00019 -0.00175 -0.00156 1.83716 A8 1.83873 -0.00028 0.00019 -0.00175 -0.00156 1.83716 A9 2.03683 0.00023 0.00141 0.00057 0.00198 2.03881 A10 1.93368 -0.00009 -0.00018 0.00029 0.00010 1.93379 A11 2.31267 -0.00013 -0.00123 -0.00085 -0.00208 2.31059 A12 1.93368 -0.00009 -0.00018 0.00029 0.00010 1.93379 A13 2.03683 0.00023 0.00141 0.00057 0.00198 2.03881 A14 2.31267 -0.00013 -0.00123 -0.00086 -0.00208 2.31059 D1 -2.08328 -0.00008 -0.00077 -0.00008 -0.00085 -2.08413 D2 2.08391 0.00008 0.00077 0.00017 0.00094 2.08485 D3 0.00032 0.00000 0.00000 0.00004 0.00004 0.00036 D4 2.08328 0.00008 0.00077 0.00008 0.00085 2.08413 D5 -2.08391 -0.00008 -0.00077 -0.00017 -0.00094 -2.08485 D6 -0.00032 0.00000 0.00000 -0.00004 -0.00004 -0.00036 D7 3.14144 0.00000 0.00000 -0.00002 -0.00002 3.14142 D8 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D9 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D10 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D13 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.003211 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-8.440161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499361 0.015481 0.000040 2 1 0 -1.128362 0.015483 -0.901637 3 1 0 -1.128780 0.015483 0.901412 4 8 0 0.343048 1.172421 0.000236 5 8 0 0.343041 -1.141464 0.000235 6 6 0 1.640189 0.679736 0.000059 7 1 0 2.436142 1.406202 -0.000003 8 6 0 1.640185 -0.648786 0.000059 9 1 0 2.436133 -1.375257 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099393 0.000000 3 H 1.099381 1.803049 0.000000 4 O 1.431140 2.077721 2.077715 0.000000 5 O 1.431140 2.077721 2.077715 2.313885 0.000000 6 C 2.240292 2.986497 2.986780 1.387557 2.235925 7 H 3.248273 3.930996 3.931325 2.106109 3.297222 8 C 2.240292 2.986497 2.986780 2.235925 1.387557 9 H 3.248273 3.930996 3.931324 3.297222 2.106109 6 7 8 9 6 C 0.000000 7 H 1.077633 0.000000 8 C 1.328522 2.203752 0.000000 9 H 2.203752 2.781459 1.077633 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 -1.151727 -0.000001 0.000078 2 1 0 -1.780728 -0.000001 0.901755 3 1 0 -1.781146 -0.000001 -0.901294 4 8 0 -0.309321 -1.156943 -0.000117 5 8 0 -0.309323 1.156942 -0.000117 6 6 0 0.987821 -0.664260 0.000059 7 1 0 1.783772 -1.390729 0.000121 8 6 0 0.987820 0.664262 0.000059 9 1 0 1.783770 1.390731 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909030 8.5736723 4.4918072 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 177.3300430594 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= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 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) = -267.116105864 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661246 0.000000111 -0.000000713 2 1 0.000044180 -0.000000007 -0.000037557 3 1 0.000044349 0.000000004 0.000036559 4 8 0.000177602 -0.000165230 0.000001526 5 8 0.000177797 0.000165167 0.000001545 6 6 0.000086020 0.000041504 -0.000000612 7 1 0.000022715 -0.000048933 -0.000000044 8 6 0.000085844 -0.000041563 -0.000000661 9 1 0.000022740 0.000048947 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661246 RMS 0.000147284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354143 RMS 0.000098708 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= -7.09D-06 DEPred=-8.44D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 8.4198D-01 2.3817D-02 Trust test= 8.40D-01 RLast= 7.94D-03 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02035 0.02353 0.02606 0.07264 Eigenvalues --- 0.08985 0.11673 0.12030 0.12450 0.16000 Eigenvalues --- 0.22527 0.28089 0.33713 0.33970 0.35182 Eigenvalues --- 0.36253 0.37408 0.37611 0.42813 0.44993 Eigenvalues --- 0.57622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.45526706D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86328 0.13672 Iteration 1 RMS(Cart)= 0.00036506 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00001 -0.00023 0.00027 0.00004 2.07759 R2 2.07753 0.00000 -0.00023 0.00027 0.00004 2.07757 R3 2.70446 0.00013 0.00015 0.00016 0.00031 2.70477 R4 2.70446 0.00013 0.00015 0.00016 0.00031 2.70477 R5 2.62210 0.00006 0.00022 -0.00019 0.00003 2.62213 R6 2.62210 0.00006 0.00022 -0.00019 0.00003 2.62213 R7 2.03643 -0.00002 0.00015 -0.00021 -0.00006 2.03637 R8 2.51054 -0.00012 -0.00048 0.00035 -0.00012 2.51042 R9 2.03643 -0.00002 0.00015 -0.00021 -0.00006 2.03637 A1 1.92291 0.00005 0.00013 0.00064 0.00077 1.92368 A2 1.91440 0.00007 0.00006 0.00001 0.00008 1.91448 A3 1.91440 0.00007 0.00006 0.00001 0.00008 1.91448 A4 1.91441 0.00007 0.00006 0.00001 0.00008 1.91448 A5 1.91441 0.00007 0.00006 0.00001 0.00008 1.91448 A6 1.88288 -0.00035 -0.00040 -0.00072 -0.00112 1.88175 A7 1.83716 0.00024 0.00021 0.00059 0.00080 1.83797 A8 1.83716 0.00024 0.00021 0.00059 0.00080 1.83797 A9 2.03881 0.00008 -0.00027 0.00067 0.00039 2.03921 A10 1.93379 -0.00006 -0.00001 -0.00023 -0.00024 1.93354 A11 2.31059 -0.00002 0.00028 -0.00044 -0.00015 2.31043 A12 1.93379 -0.00006 -0.00001 -0.00023 -0.00024 1.93354 A13 2.03881 0.00008 -0.00027 0.00067 0.00039 2.03921 A14 2.31059 -0.00002 0.00028 -0.00044 -0.00015 2.31043 D1 -2.08413 0.00008 0.00012 0.00045 0.00057 -2.08356 D2 2.08485 -0.00008 -0.00013 -0.00036 -0.00049 2.08436 D3 0.00036 0.00000 -0.00001 0.00005 0.00004 0.00040 D4 2.08413 -0.00008 -0.00012 -0.00045 -0.00057 2.08356 D5 -2.08485 0.00008 0.00013 0.00036 0.00049 -2.08436 D6 -0.00036 0.00000 0.00001 -0.00005 -0.00004 -0.00040 D7 3.14142 0.00000 0.00000 -0.00002 -0.00002 3.14140 D8 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 D9 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D10 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D13 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.018773D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4311 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,8) 1.3876 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0776 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3285 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0776 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1745 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6872 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 109.6872 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.6874 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6874 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.881 -DE/DX = -0.0004 ! ! A7 A(1,4,6) 105.2617 -DE/DX = 0.0002 ! ! A8 A(1,5,8) 105.2617 -DE/DX = 0.0002 ! ! A9 A(4,6,7) 116.8153 -DE/DX = 0.0001 ! ! A10 A(4,6,8) 110.7978 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.3869 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.7978 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 116.8153 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.3869 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -119.4119 -DE/DX = 0.0001 ! ! D2 D(3,1,4,6) 119.4531 -DE/DX = -0.0001 ! ! D3 D(5,1,4,6) 0.0204 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 119.4119 -DE/DX = -0.0001 ! ! D5 D(3,1,5,8) -119.4531 -DE/DX = 0.0001 ! ! D6 D(4,1,5,8) -0.0204 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 179.9899 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.0129 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0128 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) -179.9899 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -179.9967 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) 179.9967 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499361 0.015481 0.000040 2 1 0 -1.128362 0.015483 -0.901637 3 1 0 -1.128780 0.015483 0.901412 4 8 0 0.343048 1.172421 0.000236 5 8 0 0.343041 -1.141464 0.000235 6 6 0 1.640189 0.679736 0.000059 7 1 0 2.436142 1.406202 -0.000003 8 6 0 1.640185 -0.648786 0.000059 9 1 0 2.436133 -1.375257 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099393 0.000000 3 H 1.099381 1.803049 0.000000 4 O 1.431140 2.077721 2.077715 0.000000 5 O 1.431140 2.077721 2.077715 2.313885 0.000000 6 C 2.240292 2.986497 2.986780 1.387557 2.235925 7 H 3.248273 3.930996 3.931325 2.106109 3.297222 8 C 2.240292 2.986497 2.986780 2.235925 1.387557 9 H 3.248273 3.930996 3.931324 3.297222 2.106109 6 7 8 9 6 C 0.000000 7 H 1.077633 0.000000 8 C 1.328522 2.203752 0.000000 9 H 2.203752 2.781459 1.077633 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 -1.151727 -0.000001 0.000078 2 1 0 -1.780728 -0.000001 0.901755 3 1 0 -1.781146 -0.000001 -0.901294 4 8 0 -0.309321 -1.156943 -0.000117 5 8 0 -0.309323 1.156942 -0.000117 6 6 0 0.987821 -0.664260 0.000059 7 1 0 1.783772 -1.390729 0.000121 8 6 0 0.987820 0.664262 0.000059 9 1 0 1.783770 1.390731 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909030 8.5736723 4.4918072 ********************************************************************** 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 -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60355 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86456 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38304 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52779 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14753 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71795 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529846 0.371797 0.371820 0.263311 0.263311 -0.058645 2 H 0.371797 0.670335 -0.074726 -0.042076 -0.042076 0.005077 3 H 0.371820 -0.074726 0.670239 -0.042049 -0.042049 0.005074 4 O 0.263311 -0.042076 -0.042049 8.179329 -0.039750 0.250273 5 O 0.263311 -0.042076 -0.042049 -0.039750 8.179328 -0.046081 6 C -0.058645 0.005077 0.005074 0.250273 -0.046081 4.754424 7 H 0.006078 -0.000168 -0.000168 -0.033621 0.002767 0.384050 8 C -0.058645 0.005077 0.005074 -0.046081 0.250273 0.635102 9 H 0.006078 -0.000168 -0.000168 0.002767 -0.033621 -0.040612 7 8 9 1 C 0.006078 -0.058645 0.006078 2 H -0.000168 0.005077 -0.000168 3 H -0.000168 0.005074 -0.000168 4 O -0.033621 -0.046081 0.002767 5 O 0.002767 0.250273 -0.033621 6 C 0.384050 0.635102 -0.040612 7 H 0.559508 -0.040612 0.000866 8 C -0.040612 4.754423 0.384050 9 H 0.000866 0.384050 0.559508 Mulliken charges: 1 1 C 0.305047 2 H 0.106927 3 H 0.106954 4 O -0.492102 5 O -0.492102 6 C 0.111338 7 H 0.121300 8 C 0.111338 9 H 0.121300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518929 4 O -0.492102 5 O -0.492102 6 C 0.232638 8 C 0.232638 Electronic spatial extent (au): = 298.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5762 Y= 0.0000 Z= 0.0004 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1067 YY= -30.9505 ZZ= -29.4147 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0000 ZZZ= -0.0012 XYY= 6.2964 XXY= 0.0000 XXZ= -0.0005 XZZ= -3.4796 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7369 YYYY= -156.1533 ZZZZ= -33.6900 XXXY= 0.0000 XXXZ= 0.0025 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -47.3125 XXZZ= -36.7333 YYZZ= -32.2556 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.773300430594D+02 E-N=-9.796853133253D+02 KE= 2.647849895240D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|YF2715|18 -Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-0.4993606647,0.0154810468,0. 0000402048|H,-1.1283620529,0.0154832092,-0.9016371477|H,-1.1287796141, 0.0154829632,0.9014120069|O,0.3430476817,1.1724211663,0.0002356306|O,0 .3430407785,-1.1414635482,0.0002353994|C,1.6401891602,0.6797360665,0.0 000593412|H,2.4361418059,1.406202276,-0.0000029193|C,1.6401853294,-0.6 487861087,0.0000594391|H,2.4361334661,-1.375257151,-0.0000029551||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=3.980e-009|RMSF=1. 473e-004|Dipole=0.226684,-0.0000018,-0.0001705|Quadrupole=3.5071713,-2 .32447,-1.1827013,-0.0000173,-0.0002227,-0.0000004|PG=C01 [X(C3H4O2)]| |@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:28:13 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4993606647,0.0154810468,0.0000402048 H,0,-1.1283620529,0.0154832092,-0.9016371477 H,0,-1.1287796141,0.0154829632,0.9014120069 O,0,0.3430476817,1.1724211663,0.0002356306 O,0,0.3430407785,-1.1414635482,0.0002353994 C,0,1.6401891602,0.6797360665,0.0000593412 H,0,2.4361418059,1.406202276,-0.0000029193 C,0,1.6401853294,-0.6487861087,0.0000594391 H,0,2.4361334661,-1.375257151,-0.0000029551 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4311 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.3876 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0776 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3285 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0776 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.1745 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6872 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6872 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6874 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6874 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.881 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 105.2617 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 105.2617 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.8153 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 110.7978 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.3869 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.7978 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 116.8153 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.3869 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -119.4119 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 119.4531 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) 0.0204 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,8) 119.4119 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,8) -119.4531 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -0.0204 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) 179.9899 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) -0.0129 calculate D2E/DX2 analytically ! ! D9 D(1,5,8,6) 0.0128 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) -179.9899 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -179.9967 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) 179.9967 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 0.0 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 -0.499361 0.015481 0.000040 2 1 0 -1.128362 0.015483 -0.901637 3 1 0 -1.128780 0.015483 0.901412 4 8 0 0.343048 1.172421 0.000236 5 8 0 0.343041 -1.141464 0.000235 6 6 0 1.640189 0.679736 0.000059 7 1 0 2.436142 1.406202 -0.000003 8 6 0 1.640185 -0.648786 0.000059 9 1 0 2.436133 -1.375257 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099393 0.000000 3 H 1.099381 1.803049 0.000000 4 O 1.431140 2.077721 2.077715 0.000000 5 O 1.431140 2.077721 2.077715 2.313885 0.000000 6 C 2.240292 2.986497 2.986780 1.387557 2.235925 7 H 3.248273 3.930996 3.931325 2.106109 3.297222 8 C 2.240292 2.986497 2.986780 2.235925 1.387557 9 H 3.248273 3.930996 3.931324 3.297222 2.106109 6 7 8 9 6 C 0.000000 7 H 1.077633 0.000000 8 C 1.328522 2.203752 0.000000 9 H 2.203752 2.781459 1.077633 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 -1.151727 -0.000001 0.000078 2 1 0 -1.780728 -0.000001 0.901755 3 1 0 -1.781146 -0.000001 -0.901294 4 8 0 -0.309321 -1.156943 -0.000117 5 8 0 -0.309323 1.156942 -0.000117 6 6 0 0.987821 -0.664260 0.000059 7 1 0 1.783772 -1.390729 0.000121 8 6 0 0.987820 0.664262 0.000059 9 1 0 1.783770 1.390731 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909030 8.5736723 4.4918072 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 177.3300430594 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= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631dio.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) = -267.116105864 A.U. after 1 cycles NFock= 1 Conv=0.63D-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= 4.68D+01 5.52D+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= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 25 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.38D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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 -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60355 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86456 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38304 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52779 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14753 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71795 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529846 0.371797 0.371820 0.263311 0.263311 -0.058645 2 H 0.371797 0.670335 -0.074726 -0.042076 -0.042076 0.005077 3 H 0.371820 -0.074726 0.670239 -0.042049 -0.042049 0.005074 4 O 0.263311 -0.042076 -0.042049 8.179328 -0.039750 0.250273 5 O 0.263311 -0.042076 -0.042049 -0.039750 8.179329 -0.046081 6 C -0.058645 0.005077 0.005074 0.250273 -0.046081 4.754423 7 H 0.006078 -0.000168 -0.000168 -0.033621 0.002767 0.384050 8 C -0.058645 0.005077 0.005074 -0.046081 0.250273 0.635102 9 H 0.006078 -0.000168 -0.000168 0.002767 -0.033621 -0.040612 7 8 9 1 C 0.006078 -0.058645 0.006078 2 H -0.000168 0.005077 -0.000168 3 H -0.000168 0.005074 -0.000168 4 O -0.033621 -0.046081 0.002767 5 O 0.002767 0.250273 -0.033621 6 C 0.384050 0.635102 -0.040612 7 H 0.559508 -0.040612 0.000866 8 C -0.040612 4.754425 0.384050 9 H 0.000866 0.384050 0.559508 Mulliken charges: 1 1 C 0.305048 2 H 0.106927 3 H 0.106954 4 O -0.492102 5 O -0.492103 6 C 0.111338 7 H 0.121300 8 C 0.111337 9 H 0.121300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518929 4 O -0.492102 5 O -0.492103 6 C 0.232638 8 C 0.232637 APT charges: 1 1 C 0.771587 2 H -0.078886 3 H -0.078823 4 O -0.630328 5 O -0.630329 6 C 0.239292 7 H 0.084098 8 C 0.239290 9 H 0.084098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.613878 4 O -0.630328 5 O -0.630329 6 C 0.323390 8 C 0.323389 Electronic spatial extent (au): = 298.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5762 Y= 0.0000 Z= 0.0004 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1067 YY= -30.9505 ZZ= -29.4147 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0000 ZZZ= -0.0012 XYY= 6.2964 XXY= 0.0000 XXZ= -0.0005 XZZ= -3.4796 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7369 YYYY= -156.1533 ZZZZ= -33.6900 XXXY= 0.0000 XXXZ= 0.0025 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -47.3125 XXZZ= -36.7333 YYZZ= -32.2556 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.773300430594D+02 E-N=-9.796853138187D+02 KE= 2.647849897806D+02 Exact polarizability: 40.727 0.000 37.916 0.000 0.000 22.186 Approx polarizability: 52.365 0.000 69.606 0.001 0.000 30.545 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 --- -110.1638 -15.2421 -1.3670 0.0008 0.0008 0.0010 Low frequencies --- 10.0284 515.0209 714.5875 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2619226 3.9507919 24.1809999 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 -- -110.1493 515.0209 714.5875 Red. masses -- 2.7283 4.5280 1.1935 Frc consts -- 0.0195 0.7076 0.3591 IR Inten -- 9.4208 0.0000 53.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 2 1 0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 0.01 3 1 -0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 0.01 4 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 5 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 7 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 0.70 8 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 9 1 0.00 0.00 0.20 0.00 0.00 0.59 0.00 0.00 0.70 4 5 6 A A A Frequencies -- 725.6598 785.4972 887.6055 Red. masses -- 8.0809 1.2627 9.0771 Frc consts -- 2.5071 0.4590 4.2134 IR Inten -- 3.8661 0.0000 8.5135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.00 2 1 -0.31 0.00 -0.02 0.00 0.01 0.00 0.00 -0.04 0.00 3 1 -0.31 0.00 0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 4 8 -0.01 0.45 0.00 0.00 0.00 0.01 0.29 0.15 0.00 5 8 -0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 0.15 0.00 6 6 0.17 0.02 0.00 0.00 0.00 0.11 0.22 -0.34 0.00 7 1 -0.18 -0.35 0.00 0.00 0.00 -0.70 0.29 -0.30 0.00 8 6 0.17 -0.02 0.00 0.00 0.00 -0.11 -0.22 -0.34 0.00 9 1 -0.18 0.35 0.00 0.00 0.00 0.70 -0.29 -0.30 0.00 7 8 9 A A A Frequencies -- 941.8418 1013.0360 1017.2175 Red. masses -- 3.4084 5.4327 5.6866 Frc consts -- 1.7814 3.2849 3.4668 IR Inten -- 105.3196 12.3596 9.1124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 4 8 -0.02 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.16 0.00 5 8 0.02 -0.20 0.00 0.20 0.07 0.00 -0.02 -0.16 0.00 6 6 0.06 0.05 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 7 1 0.34 0.36 0.00 0.49 0.13 0.00 -0.29 -0.02 0.00 8 6 -0.06 0.05 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 9 1 -0.34 0.36 0.00 -0.49 0.13 0.00 -0.29 0.02 0.00 10 11 12 A A A Frequencies -- 1127.6778 1147.7508 1198.0257 Red. masses -- 1.6877 1.4932 1.0374 Frc consts -- 1.2645 1.1589 0.8772 IR Inten -- 34.3415 10.4034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 3 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 4 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 5 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 6 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 8 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1211.7767 1309.9951 1464.3052 Red. masses -- 2.4931 1.2750 1.3772 Frc consts -- 2.1569 1.2891 1.7398 IR Inten -- 184.1559 1.9184 8.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 0.00 3 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 4 8 0.18 -0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 5 8 0.18 0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 6 6 -0.12 -0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 7 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 8 6 -0.12 0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 9 1 -0.51 0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 16 17 18 A A A Frequencies -- 1566.8195 1710.5106 2999.6851 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1861 5.5846 IR Inten -- 8.7825 34.1685 104.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 2 1 0.56 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.60 3 1 0.56 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.59 4 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 8 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3037.5988 3295.4659 3321.4618 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0837 6.9632 7.2373 IR Inten -- 79.9281 2.4093 1.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 7 1 0.00 0.00 0.00 0.52 -0.47 0.00 -0.51 0.48 0.00 8 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.05 0.00 9 1 0.00 0.00 0.00 -0.52 -0.47 0.00 -0.51 -0.48 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 202.98739 210.49804 401.78510 X 0.00000 1.00000 -0.00003 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42670 0.41147 0.21557 Rotational constants (GHZ): 8.89090 8.57367 4.49181 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.2 (Joules/Mol) 42.87506 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.13 1044.06 1130.15 1277.06 (Kelvin) 1355.10 1457.53 1463.55 1622.47 1651.36 1723.69 1743.47 1884.79 2106.81 2254.30 2461.04 4315.87 4370.42 4741.43 4778.84 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529815D-19 -19.275876 -44.384345 Total V=0 0.141815D+13 12.151722 27.980374 Vib (Bot) 0.470194D-31 -31.327723 -72.134748 Vib (Bot) 1 0.314841D+00 -0.501909 -1.155689 Vib (V=0) 0.125856D+01 0.099875 0.229971 Vib (V=0) 1 0.109087D+01 0.037772 0.086973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469031D+05 4.671202 10.755840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661260 0.000000227 -0.000000713 2 1 0.000044188 -0.000000029 -0.000037549 3 1 0.000044358 -0.000000018 0.000036551 4 8 0.000177718 -0.000165321 0.000001526 5 8 0.000177662 0.000165091 0.000001545 6 6 0.000085900 0.000041618 -0.000000612 7 1 0.000022688 -0.000048979 -0.000000044 8 6 0.000085964 -0.000041480 -0.000000661 9 1 0.000022781 0.000048892 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661260 RMS 0.000147286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354142 RMS 0.000098708 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 --- -0.00138 0.01149 0.02178 0.03453 0.08378 Eigenvalues --- 0.09195 0.10343 0.10440 0.11436 0.12057 Eigenvalues --- 0.20473 0.26042 0.26527 0.29554 0.31588 Eigenvalues --- 0.34191 0.38153 0.38380 0.39210 0.42869 Eigenvalues --- 0.59223 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D1 D4 D2 D5 D3 1 0.36927 -0.36927 0.36924 -0.36924 0.36915 D6 D8 D9 D7 D10 1 -0.36915 -0.23244 0.23244 -0.18196 0.18196 Angle between quadratic step and forces= 38.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037623 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00001 0.00000 -0.00005 -0.00005 2.07750 R2 2.07753 0.00000 0.00000 -0.00008 -0.00008 2.07745 R3 2.70446 0.00013 0.00000 0.00044 0.00044 2.70491 R4 2.70446 0.00013 0.00000 0.00044 0.00044 2.70491 R5 2.62210 0.00006 0.00000 -0.00006 -0.00006 2.62205 R6 2.62210 0.00006 0.00000 -0.00006 -0.00006 2.62205 R7 2.03643 -0.00002 0.00000 -0.00005 -0.00005 2.03638 R8 2.51054 -0.00012 0.00000 -0.00013 -0.00013 2.51042 R9 2.03643 -0.00002 0.00000 -0.00005 -0.00005 2.03638 A1 1.92291 0.00005 0.00000 0.00099 0.00099 1.92390 A2 1.91440 0.00007 0.00000 0.00003 0.00003 1.91443 A3 1.91440 0.00007 0.00000 0.00002 0.00002 1.91443 A4 1.91441 0.00007 0.00000 0.00002 0.00002 1.91443 A5 1.91441 0.00007 0.00000 0.00002 0.00002 1.91443 A6 1.88288 -0.00035 0.00000 -0.00113 -0.00113 1.88175 A7 1.83716 0.00024 0.00000 0.00075 0.00075 1.83792 A8 1.83716 0.00024 0.00000 0.00075 0.00075 1.83792 A9 2.03881 0.00008 0.00000 0.00042 0.00042 2.03923 A10 1.93379 -0.00006 0.00000 -0.00019 -0.00019 1.93360 A11 2.31059 -0.00002 0.00000 -0.00023 -0.00023 2.31036 A12 1.93379 -0.00006 0.00000 -0.00019 -0.00019 1.93360 A13 2.03881 0.00008 0.00000 0.00042 0.00042 2.03923 A14 2.31059 -0.00002 0.00000 -0.00023 -0.00023 2.31036 D1 -2.08413 0.00008 0.00000 0.00098 0.00098 -2.08315 D2 2.08485 -0.00008 0.00000 -0.00028 -0.00028 2.08457 D3 0.00036 0.00000 0.00000 0.00036 0.00036 0.00071 D4 2.08413 -0.00008 0.00000 -0.00098 -0.00098 2.08315 D5 -2.08485 0.00008 0.00000 0.00028 0.00028 -2.08457 D6 -0.00036 0.00000 0.00000 -0.00036 -0.00036 -0.00071 D7 3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14124 D8 -0.00022 0.00000 0.00000 -0.00022 -0.00022 -0.00045 D9 0.00022 0.00000 0.00000 0.00022 0.00022 0.00045 D10 -3.14142 0.00000 0.00000 0.00017 0.00017 -3.14124 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14154 0.00000 0.00000 0.00006 0.00006 -3.14148 D13 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-6.175040D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4311 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,8) 1.3876 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0776 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3285 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0776 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1745 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6872 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 109.6872 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.6874 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6874 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.881 -DE/DX = -0.0004 ! ! A7 A(1,4,6) 105.2617 -DE/DX = 0.0002 ! ! A8 A(1,5,8) 105.2617 -DE/DX = 0.0002 ! ! A9 A(4,6,7) 116.8153 -DE/DX = 0.0001 ! ! A10 A(4,6,8) 110.7978 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.3869 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.7978 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 116.8153 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.3869 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -119.4119 -DE/DX = 0.0001 ! ! D2 D(3,1,4,6) 119.4531 -DE/DX = -0.0001 ! ! D3 D(5,1,4,6) 0.0204 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 119.4119 -DE/DX = -0.0001 ! ! D5 D(3,1,5,8) -119.4531 -DE/DX = 0.0001 ! ! D6 D(4,1,5,8) -0.0204 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 179.9899 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.0129 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0128 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) -179.9899 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -179.9967 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) 179.9967 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|C3H4O2|YF2715|18 -Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.4993606647,0.0154810468,0 .0000402048|H,-1.1283620529,0.0154832092,-0.9016371477|H,-1.1287796141 ,0.0154829632,0.9014120069|O,0.3430476817,1.1724211663,0.0002356306|O, 0.3430407785,-1.1414635482,0.0002353994|C,1.6401891602,0.6797360665,0. 0000593412|H,2.4361418059,1.406202276,-0.0000029193|C,1.6401853294,-0. 6487861087,0.0000594391|H,2.4361334661,-1.375257151,-0.0000029551||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=6.291e-009|RMSF=1 .473e-004|ZeroPoint=0.0683258|Thermal=0.0719341|Dipole=0.2266838,0.000 0013,-0.0001705|DipoleDeriv=1.1148752,-0.0000017,0.0001809,-0.0000018, 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SMITH Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:29:32 2017.