Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12956. 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 23-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 dixole 631 mini.chk 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 1.18347 0.00046 0. O 0.30684 1.16691 0. H 1.76044 0.00117 -0.93342 H 1.76044 0.00117 0.93342 O 0.30833 -1.16645 0. C -1.0057 0.67222 0. H -1.73982 1.44854 0. C -1.00526 -0.67323 0. H -1.73747 -1.45115 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 estimate D2E/DX2 ! ! R2 R(1,3) 1.0973 estimate D2E/DX2 ! ! R3 R(1,4) 1.0973 estimate D2E/DX2 ! ! R4 R(1,5) 1.4586 estimate D2E/DX2 ! ! R5 R(2,6) 1.4027 estimate D2E/DX2 ! ! R6 R(5,8) 1.4031 estimate D2E/DX2 ! ! R7 R(6,7) 1.0685 estimate D2E/DX2 ! ! R8 R(6,8) 1.3455 estimate D2E/DX2 ! ! R9 R(8,9) 1.0683 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3831 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.383 estimate D2E/DX2 ! ! A3 A(2,1,5) 106.2055 estimate D2E/DX2 ! ! A4 A(3,1,4) 116.5566 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.4203 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.4203 estimate D2E/DX2 ! ! A7 A(1,2,6) 106.2752 estimate D2E/DX2 ! ! A8 A(1,5,8) 106.2885 estimate D2E/DX2 ! ! A9 A(2,6,7) 112.7491 estimate D2E/DX2 ! ! A10 A(2,6,8) 110.6323 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.6186 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.5985 estimate D2E/DX2 ! ! A13 A(5,8,9) 112.6865 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.715 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 116.3171 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -116.3172 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -116.2921 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 116.2921 estimate D2E/DX2 ! ! D7 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,5,8,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,5,8,9) -180.0 estimate D2E/DX2 ! ! D11 D(2,6,8,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,6,8,9) 179.9999 estimate D2E/DX2 ! ! D13 D(7,6,8,5) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0 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 1.183465 0.000455 0.000000 2 8 0 0.306839 1.166905 0.000001 3 1 0 1.760443 0.001169 -0.933417 4 1 0 1.760443 0.001168 0.933418 5 8 0 0.308331 -1.166454 -0.000001 6 6 0 -1.005697 0.672224 0.000000 7 1 0 -1.739819 1.448535 0.000001 8 6 0 -1.005260 -0.673234 -0.000001 9 1 0 -1.737469 -1.451150 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459136 0.000000 3 H 1.097347 2.084028 0.000000 4 H 1.097348 2.084028 1.866835 0.000000 5 O 1.458608 2.333359 2.084044 2.084044 0.000000 6 C 2.289914 1.402662 2.995515 2.995516 2.259957 7 H 3.262288 2.065944 3.901022 3.901022 3.321609 8 C 2.290060 2.260026 2.995863 2.995864 1.403135 9 H 3.261750 3.321657 3.900754 3.900755 2.065514 6 7 8 9 6 C 0.000000 7 H 1.068454 0.000000 8 C 1.345458 2.245324 0.000000 9 H 2.245931 2.899686 1.068309 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 -1.183465 -0.000456 0.000000 2 8 0 -0.306838 -1.166905 0.000001 3 1 0 -1.760443 -0.001170 -0.933417 4 1 0 -1.760443 -0.001169 0.933418 5 8 0 -0.308332 1.166454 -0.000001 6 6 0 1.005698 -0.672223 0.000000 7 1 0 1.739820 -1.448534 0.000001 8 6 0 1.005260 0.673235 -0.000001 9 1 0 1.737468 1.451151 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844850 8.3675626 4.3916072 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 175.3495911079 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.112446210 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -- -19.17390 -19.17386 -10.29630 -10.23717 -10.23637 Alpha occ. eigenvalues -- -1.09082 -1.00147 -0.76497 -0.64588 -0.61159 Alpha occ. eigenvalues -- -0.53309 -0.50095 -0.44596 -0.43595 -0.38865 Alpha occ. eigenvalues -- -0.35548 -0.34941 -0.34091 -0.19220 Alpha virt. eigenvalues -- 0.03631 0.10225 0.11395 0.12079 0.14625 Alpha virt. eigenvalues -- 0.15789 0.16658 0.17892 0.32285 0.38268 Alpha virt. eigenvalues -- 0.47915 0.51485 0.52241 0.53542 0.58075 Alpha virt. eigenvalues -- 0.59483 0.62250 0.67602 0.72934 0.80190 Alpha virt. eigenvalues -- 0.80245 0.82349 0.85523 0.88829 0.94927 Alpha virt. eigenvalues -- 0.98924 1.02185 1.04583 1.06759 1.12854 Alpha virt. eigenvalues -- 1.20102 1.32644 1.34763 1.35800 1.41150 Alpha virt. eigenvalues -- 1.52762 1.53958 1.66780 1.70330 1.78418 Alpha virt. eigenvalues -- 1.86512 1.88381 1.89519 1.90754 1.91719 Alpha virt. eigenvalues -- 1.93436 1.98936 2.03599 2.05385 2.07567 Alpha virt. eigenvalues -- 2.24722 2.36389 2.38563 2.41061 2.43558 Alpha virt. eigenvalues -- 2.44806 2.52306 2.54715 2.59014 2.70073 Alpha virt. eigenvalues -- 2.71046 2.73073 2.78675 2.81712 2.92350 Alpha virt. eigenvalues -- 2.98038 3.15302 3.25940 3.26694 3.36970 Alpha virt. eigenvalues -- 3.74536 3.93972 4.01480 4.23860 4.43161 Alpha virt. eigenvalues -- 4.64760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547888 0.252505 0.370482 0.370482 0.252772 -0.054367 2 O 0.252505 8.202187 -0.041286 -0.041286 -0.038499 0.245909 3 H 0.370482 -0.041286 0.648422 -0.062946 -0.041302 0.004874 4 H 0.370482 -0.041286 -0.062946 0.648423 -0.041302 0.004874 5 O 0.252772 -0.038499 -0.041302 -0.041302 8.202074 -0.043254 6 C -0.054367 0.245909 0.004874 0.004874 -0.043254 4.760592 7 H 0.006086 -0.036091 -0.000183 -0.000183 0.002645 0.385096 8 C -0.054389 -0.043255 0.004877 0.004877 0.245807 0.622058 9 H 0.006087 0.002644 -0.000184 -0.000184 -0.036110 -0.038781 7 8 9 1 C 0.006086 -0.054389 0.006087 2 O -0.036091 -0.043255 0.002644 3 H -0.000183 0.004877 -0.000184 4 H -0.000183 0.004877 -0.000184 5 O 0.002645 0.245807 -0.036110 6 C 0.385096 0.622058 -0.038781 7 H 0.559327 -0.038814 0.000694 8 C -0.038814 4.760863 0.385113 9 H 0.000694 0.385113 0.559291 Mulliken charges: 1 1 C 0.302453 2 O -0.502828 3 H 0.117246 4 H 0.117246 5 O -0.502831 6 C 0.112998 7 H 0.121424 8 C 0.112864 9 H 0.121428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.536944 2 O -0.502828 5 O -0.502831 6 C 0.234422 8 C 0.234293 Electronic spatial extent (au): = 302.7989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4402 Y= 0.0002 Z= 0.0000 Tot= 0.4402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1089 YY= -30.9106 ZZ= -29.2847 XY= 0.0049 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6592 YY= -3.1425 ZZ= -1.5167 XY= 0.0049 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5396 YYY= 0.0168 ZZZ= 0.0000 XYY= 6.8113 XXY= -0.0106 XXZ= 0.0000 XZZ= -3.9410 YZZ= -0.0035 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6707 YYYY= -158.8926 ZZZZ= -33.6811 XXXY= -0.0168 XXXZ= 0.0000 YYYX= 0.0210 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -47.7472 XXZZ= -36.4890 YYZZ= -33.0345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 1.753495911079D+02 E-N=-9.757166270374D+02 KE= 2.646237893090D+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 -0.034610497 0.000108500 0.000000484 2 8 0.002215336 -0.012670031 -0.000000076 3 1 0.005737729 -0.000018819 0.005424576 4 1 0.005737474 -0.000018867 -0.005425027 5 8 0.002080425 0.012633408 0.000000005 6 6 0.019128946 -0.017071517 0.000000033 7 1 -0.009829513 -0.000066241 -0.000000017 8 6 0.019522714 0.017047850 0.000000048 9 1 -0.009982615 0.000055717 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.034610497 RMS 0.010848046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020440103 RMS 0.006460875 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 --- 0.01060 0.02021 0.02411 0.02642 0.07758 Eigenvalues --- 0.10079 0.11297 0.11671 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33977 0.33977 0.35146 Eigenvalues --- 0.36228 0.37426 0.37445 0.42874 0.44647 Eigenvalues --- 0.53536 RFO step: Lambda=-5.41766225D-03 EMin= 1.06019198D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02587772 RMS(Int)= 0.00071099 Iteration 2 RMS(Cart)= 0.00067447 RMS(Int)= 0.00022899 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75737 -0.01445 0.00000 -0.03818 -0.03805 2.71932 R2 2.07369 -0.00160 0.00000 -0.00463 -0.00463 2.06906 R3 2.07369 -0.00160 0.00000 -0.00463 -0.00463 2.06906 R4 2.75637 -0.01437 0.00000 -0.03790 -0.03776 2.71860 R5 2.65065 -0.00993 0.00000 -0.02180 -0.02186 2.62878 R6 2.65154 -0.01004 0.00000 -0.02208 -0.02214 2.62940 R7 2.01909 0.00671 0.00000 0.01766 0.01766 2.03675 R8 2.54255 -0.02044 0.00000 -0.03634 -0.03651 2.50604 R9 2.01881 0.00680 0.00000 0.01790 0.01790 2.03672 A1 1.89164 0.00114 0.00000 0.01459 0.01404 1.90568 A2 1.89164 0.00114 0.00000 0.01459 0.01404 1.90568 A3 1.85364 0.00423 0.00000 0.02667 0.02644 1.88008 A4 2.03430 -0.00766 0.00000 -0.07555 -0.07552 1.95878 A5 1.89229 0.00111 0.00000 0.01425 0.01370 1.90599 A6 1.89229 0.00111 0.00000 0.01425 0.01370 1.90599 A7 1.85485 -0.00441 0.00000 -0.02036 -0.02013 1.83472 A8 1.85508 -0.00442 0.00000 -0.02045 -0.02022 1.83487 A9 1.96784 0.00612 0.00000 0.04038 0.04044 2.00829 A10 1.93090 0.00228 0.00000 0.00696 0.00684 1.93774 A11 2.38444 -0.00839 0.00000 -0.04735 -0.04729 2.33716 A12 1.93031 0.00233 0.00000 0.00718 0.00706 1.93737 A13 1.96675 0.00621 0.00000 0.04100 0.04106 2.00781 A14 2.38613 -0.00854 0.00000 -0.04818 -0.04812 2.33801 D1 2.03012 0.00402 0.00000 0.03741 0.03774 2.06786 D2 -2.03012 -0.00402 0.00000 -0.03741 -0.03774 -2.06786 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02968 -0.00405 0.00000 -0.03766 -0.03798 -2.06766 D6 2.02968 0.00405 0.00000 0.03766 0.03799 2.06767 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020440 0.000450 NO RMS Force 0.006461 0.000300 NO Maximum Displacement 0.073702 0.001800 NO RMS Displacement 0.026237 0.001200 NO Predicted change in Energy=-2.791522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160993 0.000587 0.000000 2 8 0 0.311635 1.162191 0.000001 3 1 0 1.771432 0.001149 -0.908937 4 1 0 1.771432 0.001147 0.908938 5 8 0 0.313255 -1.161728 -0.000001 6 6 0 -0.986607 0.662487 0.000000 7 1 0 -1.763458 1.409584 0.000001 8 6 0 -0.985964 -0.663650 -0.000001 9 1 0 -1.761442 -1.412149 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439004 0.000000 3 H 1.094899 2.074896 0.000000 4 H 1.094899 2.074896 1.817875 0.000000 5 O 1.438623 2.323920 2.074784 2.074784 0.000000 6 C 2.247286 1.391091 2.978307 2.978308 2.239956 7 H 3.246180 2.089788 3.912200 3.912200 3.305206 8 C 2.247362 2.239968 2.978482 2.978482 1.391421 9 H 3.245990 3.305279 3.912132 3.912132 2.089756 6 7 8 9 6 C 0.000000 7 H 1.077800 0.000000 8 C 1.326137 2.214227 0.000000 9 H 2.214607 2.821734 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 -1.157108 -0.000490 0.000000 2 8 0 -0.307849 -1.162165 0.000001 3 1 0 -1.767548 -0.000999 -0.908937 4 1 0 -1.767547 -0.000998 0.908938 5 8 0 -0.309272 1.161754 -0.000001 6 6 0 0.990435 -0.662572 0.000000 7 1 0 1.767223 -1.409735 0.000001 8 6 0 0.989905 0.663565 -0.000001 9 1 0 1.765447 1.411998 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8827657 8.5051380 4.4730045 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 176.9678524831 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\xy3513\Desktop\fuck\exp2 dixole 631 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 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) = -267.115743041 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.009124043 0.000088537 0.000000012 2 8 0.000747065 -0.005540237 -0.000000009 3 1 0.003277311 -0.000001118 -0.000104674 4 1 0.003277291 -0.000001128 0.000104654 5 8 0.000578497 0.005492485 0.000000010 6 6 0.002596914 0.006185021 0.000000012 7 1 -0.002069766 -0.002273898 -0.000000005 8 6 0.002826895 -0.006257740 0.000000007 9 1 -0.002110164 0.002308077 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009124043 RMS 0.003208192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733077 RMS 0.001588172 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= -3.30D-03 DEPred=-2.79D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9786D-01 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02036 0.02375 0.02619 0.07382 Eigenvalues --- 0.08530 0.11597 0.11952 0.13923 0.16000 Eigenvalues --- 0.22521 0.24449 0.33222 0.33977 0.34665 Eigenvalues --- 0.36246 0.37435 0.37964 0.42852 0.44502 Eigenvalues --- 0.57193 RFO step: Lambda=-3.90197462D-04 EMin= 1.05524968D-02 Quartic linear search produced a step of 0.24931. Iteration 1 RMS(Cart)= 0.01365135 RMS(Int)= 0.00018192 Iteration 2 RMS(Cart)= 0.00016205 RMS(Int)= 0.00007510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71932 -0.00306 -0.00949 -0.00410 -0.01354 2.70578 R2 2.06906 0.00191 -0.00115 0.00790 0.00674 2.07580 R3 2.06906 0.00191 -0.00115 0.00790 0.00674 2.07580 R4 2.71860 -0.00295 -0.00942 -0.00379 -0.01316 2.70545 R5 2.62878 -0.00150 -0.00545 0.00024 -0.00523 2.62355 R6 2.62940 -0.00161 -0.00552 -0.00003 -0.00557 2.62383 R7 2.03675 -0.00008 0.00440 -0.00358 0.00082 2.03757 R8 2.50604 0.00120 -0.00910 0.01014 0.00098 2.50702 R9 2.03672 -0.00008 0.00446 -0.00363 0.00083 2.03755 A1 1.90568 0.00077 0.00350 0.00573 0.00906 1.91474 A2 1.90568 0.00077 0.00350 0.00573 0.00906 1.91474 A3 1.88008 -0.00034 0.00659 -0.00664 -0.00013 1.87995 A4 1.95878 -0.00264 -0.01883 -0.01600 -0.03480 1.92398 A5 1.90599 0.00076 0.00341 0.00573 0.00897 1.91495 A6 1.90599 0.00076 0.00341 0.00573 0.00897 1.91495 A7 1.83472 0.00128 -0.00502 0.00889 0.00395 1.83867 A8 1.83487 0.00128 -0.00504 0.00885 0.00388 1.83875 A9 2.00829 0.00370 0.01008 0.01849 0.02859 2.03688 A10 1.93774 -0.00113 0.00171 -0.00561 -0.00394 1.93380 A11 2.33716 -0.00256 -0.01179 -0.01288 -0.02465 2.31251 A12 1.93737 -0.00110 0.00176 -0.00548 -0.00376 1.93361 A13 2.00781 0.00373 0.01024 0.01870 0.02895 2.03676 A14 2.33801 -0.00263 -0.01200 -0.01322 -0.02519 2.31281 D1 2.06786 0.00114 0.00941 0.00623 0.01575 2.08361 D2 -2.06786 -0.00114 -0.00941 -0.00623 -0.01575 -2.08361 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06766 -0.00115 -0.00947 -0.00623 -0.01581 -2.08348 D6 2.06767 0.00115 0.00947 0.00623 0.01581 2.08348 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003733 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.036016 0.001800 NO RMS Displacement 0.013667 0.001200 NO Predicted change in Energy=-3.502068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158139 0.000657 0.000000 2 8 0 0.312894 1.156391 0.000001 3 1 0 1.786340 0.001194 -0.901107 4 1 0 1.786340 0.001193 0.901108 5 8 0 0.314472 -1.156010 -0.000001 6 6 0 -0.984672 0.662667 0.000000 7 1 0 -1.780091 1.390606 0.000001 8 6 0 -0.983901 -0.663990 -0.000001 9 1 0 -1.778245 -1.393090 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431837 0.000000 3 H 1.098468 2.077863 0.000000 4 H 1.098468 2.077863 1.802215 0.000000 5 O 1.431661 2.312401 2.077861 2.077861 0.000000 6 C 2.242742 1.388323 2.987983 2.987983 2.235031 7 H 3.250408 2.106050 3.932161 3.932161 3.297340 8 C 2.242786 2.235053 2.988092 2.988092 1.388473 9 H 3.250366 3.297380 3.932211 3.932211 2.106103 6 7 8 9 6 C 0.000000 7 H 1.078234 0.000000 8 C 1.326657 2.203471 0.000000 9 H 2.203610 2.783697 1.078225 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 -1.153647 -0.000082 0.000000 2 8 0 -0.309007 -1.156257 0.000001 3 1 0 -1.781849 -0.000291 -0.901107 4 1 0 -1.781848 -0.000290 0.901108 5 8 0 -0.309377 1.156144 -0.000001 6 6 0 0.988817 -0.663211 0.000000 7 1 0 1.783856 -1.391566 0.000001 8 6 0 0.988739 0.663446 -0.000001 9 1 0 1.783464 1.392131 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8752619 8.5852997 4.4908742 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 177.3103818230 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\xy3513\Desktop\fuck\exp2 dixole 631 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= 0.02 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) = -267.116098675 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.001429883 0.000054865 -0.000000019 2 8 -0.000065067 -0.000070191 0.000000000 3 1 0.000254822 -0.000007541 -0.000472023 4 1 0.000254841 -0.000007538 0.000472045 5 8 -0.000134878 0.000038551 -0.000000002 6 6 0.000293259 0.002595448 0.000000001 7 1 0.000220615 -0.000436037 0.000000000 8 6 0.000395622 -0.002614037 0.000000000 9 1 0.000210669 0.000446480 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614037 RMS 0.000792245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929026 RMS 0.000421600 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= -3.56D-04 DEPred=-3.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.3730D-01 2.3236D-01 Trust test= 1.02D+00 RLast= 7.75D-02 DXMaxT set to 4.98D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.02034 0.02354 0.02606 0.07284 Eigenvalues --- 0.08656 0.11651 0.12008 0.13466 0.16000 Eigenvalues --- 0.22526 0.24952 0.32375 0.33977 0.34690 Eigenvalues --- 0.36238 0.37435 0.38046 0.42831 0.44110 Eigenvalues --- 0.58604 RFO step: Lambda=-1.54566760D-05 EMin= 1.05416554D-02 Quartic linear search produced a step of 0.04980. Iteration 1 RMS(Cart)= 0.00110453 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70578 -0.00015 -0.00067 -0.00054 -0.00121 2.70457 R2 2.07580 0.00053 0.00034 0.00140 0.00173 2.07754 R3 2.07580 0.00053 0.00034 0.00140 0.00173 2.07754 R4 2.70545 -0.00010 -0.00066 -0.00043 -0.00108 2.70437 R5 2.62355 -0.00058 -0.00026 -0.00126 -0.00152 2.62203 R6 2.62383 -0.00063 -0.00028 -0.00138 -0.00166 2.62218 R7 2.03757 -0.00046 0.00004 -0.00116 -0.00112 2.03644 R8 2.50702 0.00193 0.00005 0.00348 0.00352 2.51054 R9 2.03755 -0.00046 0.00004 -0.00116 -0.00112 2.03643 A1 1.91474 -0.00020 0.00045 -0.00083 -0.00038 1.91436 A2 1.91474 -0.00020 0.00045 -0.00083 -0.00038 1.91436 A3 1.87995 0.00076 -0.00001 0.00293 0.00293 1.88288 A4 1.92398 0.00007 -0.00173 0.00067 -0.00107 1.92291 A5 1.91495 -0.00021 0.00045 -0.00095 -0.00051 1.91445 A6 1.91495 -0.00021 0.00045 -0.00095 -0.00051 1.91445 A7 1.83867 -0.00028 0.00020 -0.00173 -0.00153 1.83714 A8 1.83875 -0.00028 0.00019 -0.00176 -0.00157 1.83718 A9 2.03688 0.00023 0.00142 0.00055 0.00197 2.03885 A10 1.93380 -0.00011 -0.00020 0.00023 0.00003 1.93383 A11 2.31251 -0.00012 -0.00123 -0.00078 -0.00201 2.31050 A12 1.93361 -0.00009 -0.00019 0.00033 0.00014 1.93375 A13 2.03676 0.00023 0.00144 0.00058 0.00203 2.03879 A14 2.31281 -0.00015 -0.00125 -0.00091 -0.00216 2.31065 D1 2.08361 0.00008 0.00078 0.00012 0.00090 2.08452 D2 -2.08361 -0.00008 -0.00078 -0.00012 -0.00090 -2.08452 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08348 -0.00009 -0.00079 -0.00019 -0.00098 -2.08446 D6 2.08348 0.00009 0.00079 0.00019 0.00098 2.08446 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.003248 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-8.541217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156420 0.000698 0.000000 2 8 0 0.313226 1.157136 0.000001 3 1 0 1.785627 0.001167 -0.901524 4 1 0 1.785627 0.001166 0.901524 5 8 0 0.314803 -1.156755 -0.000001 6 6 0 -0.983546 0.663592 0.000000 7 1 0 -1.780022 1.389493 0.000001 8 6 0 -0.982706 -0.664930 -0.000001 9 1 0 -1.778153 -1.391949 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431197 0.000000 3 H 1.099385 2.077733 0.000000 4 H 1.099385 2.077733 1.803048 0.000000 5 O 1.431089 2.313892 2.077703 2.077703 0.000000 6 C 2.240286 1.387516 2.986615 2.986615 2.235928 7 H 3.248298 2.106104 3.931163 3.931163 3.297222 8 C 2.240295 2.235926 2.986653 2.986654 1.387596 9 H 3.248259 3.297226 3.931163 3.931163 2.106130 6 7 8 9 6 C 0.000000 7 H 1.077640 0.000000 8 C 1.328523 2.203717 0.000000 9 H 2.203781 2.781443 1.077632 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 -1.151728 -0.000138 0.000000 2 8 0 -0.309120 -1.157004 0.000001 3 1 0 -1.780934 -0.000288 -0.901524 4 1 0 -1.780934 -0.000287 0.901524 5 8 0 -0.309524 1.156888 -0.000001 6 6 0 0.987901 -0.664117 0.000000 7 1 0 1.784009 -1.390423 0.000001 8 6 0 0.987736 0.664405 -0.000001 9 1 0 1.783551 1.391021 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909090 8.5736396 4.4917996 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 177.3299144471 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\xy3513\Desktop\fuck\exp2 dixole 631 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 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) = -267.116105861 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658686 0.000031627 -0.000000006 2 8 -0.000153247 -0.000176167 0.000000003 3 1 -0.000043419 -0.000001524 -0.000037924 4 1 -0.000043418 -0.000001524 0.000037927 5 8 -0.000200735 0.000157398 0.000000001 6 6 -0.000112027 0.000034922 -0.000000003 7 1 -0.000017546 -0.000047703 0.000000000 8 6 -0.000064494 -0.000048132 0.000000001 9 1 -0.000023801 0.000051103 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658686 RMS 0.000147462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354626 RMS 0.000098932 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= -7.19D-06 DEPred=-8.54D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-03 DXNew= 8.3730D-01 2.4046D-02 Trust test= 8.41D-01 RLast= 8.02D-03 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02035 0.02352 0.02605 0.07264 Eigenvalues --- 0.08973 0.11670 0.12030 0.12509 0.16000 Eigenvalues --- 0.22525 0.28045 0.33676 0.33977 0.35142 Eigenvalues --- 0.36244 0.37434 0.37635 0.42813 0.45078 Eigenvalues --- 0.57626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.48379529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86410 0.13590 Iteration 1 RMS(Cart)= 0.00036466 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 2.70457 0.00011 0.00016 0.00010 0.00027 2.70484 R2 2.07754 0.00001 -0.00024 0.00028 0.00004 2.07758 R3 2.07754 0.00001 -0.00024 0.00028 0.00004 2.07758 R4 2.70437 0.00014 0.00015 0.00020 0.00035 2.70471 R5 2.62203 0.00008 0.00021 -0.00014 0.00006 2.62209 R6 2.62218 0.00005 0.00023 -0.00022 0.00000 2.62218 R7 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R8 2.51054 -0.00012 -0.00048 0.00035 -0.00013 2.51042 R9 2.03643 -0.00002 0.00015 -0.00022 -0.00007 2.03636 A1 1.91436 0.00008 0.00005 0.00004 0.00009 1.91445 A2 1.91436 0.00008 0.00005 0.00004 0.00009 1.91445 A3 1.88288 -0.00035 -0.00040 -0.00073 -0.00113 1.88175 A4 1.92291 0.00005 0.00015 0.00063 0.00077 1.92368 A5 1.91445 0.00007 0.00007 0.00000 0.00007 1.91451 A6 1.91445 0.00007 0.00007 0.00000 0.00007 1.91451 A7 1.83714 0.00024 0.00021 0.00060 0.00081 1.83795 A8 1.83718 0.00024 0.00021 0.00059 0.00080 1.83798 A9 2.03885 0.00008 -0.00027 0.00064 0.00037 2.03923 A10 1.93383 -0.00006 0.00000 -0.00025 -0.00026 1.93357 A11 2.31050 -0.00002 0.00027 -0.00039 -0.00012 2.31038 A12 1.93375 -0.00006 -0.00002 -0.00021 -0.00023 1.93352 A13 2.03879 0.00008 -0.00028 0.00068 0.00040 2.03919 A14 2.31065 -0.00003 0.00029 -0.00046 -0.00017 2.31048 D1 2.08452 -0.00008 -0.00012 -0.00041 -0.00054 2.08398 D2 -2.08452 0.00008 0.00012 0.00041 0.00053 -2.08398 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08446 0.00008 0.00013 0.00039 0.00052 -2.08394 D6 2.08446 -0.00008 -0.00013 -0.00039 -0.00052 2.08394 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.042763D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4312 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,8) 1.3876 -DE/DX = 0.0 ! ! 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) 109.6847 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6847 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 107.8811 -DE/DX = -0.0004 ! ! A4 A(3,1,4) 110.1748 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6897 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 109.6897 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 105.2604 -DE/DX = 0.0002 ! ! A8 A(1,5,8) 105.2626 -DE/DX = 0.0002 ! ! A9 A(2,6,7) 116.8177 -DE/DX = 0.0001 ! ! A10 A(2,6,8) 110.8004 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.382 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.7955 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 116.8141 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.3904 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 119.434 -DE/DX = -0.0001 ! ! D2 D(4,1,2,6) -119.434 -DE/DX = 0.0001 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -119.4308 -DE/DX = 0.0001 ! ! D6 D(4,1,5,8) 119.4308 -DE/DX = -0.0001 ! ! D7 D(1,2,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(1,2,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 180.0 -DE/DX = 0.0 ! ! D11 D(2,6,8,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,6,8,9) 180.0 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0 -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 1.156420 0.000698 0.000000 2 8 0 0.313226 1.157136 0.000001 3 1 0 1.785627 0.001167 -0.901524 4 1 0 1.785627 0.001166 0.901524 5 8 0 0.314803 -1.156755 -0.000001 6 6 0 -0.983546 0.663592 0.000000 7 1 0 -1.780022 1.389493 0.000001 8 6 0 -0.982706 -0.664930 -0.000001 9 1 0 -1.778153 -1.391949 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431197 0.000000 3 H 1.099385 2.077733 0.000000 4 H 1.099385 2.077733 1.803048 0.000000 5 O 1.431089 2.313892 2.077703 2.077703 0.000000 6 C 2.240286 1.387516 2.986615 2.986615 2.235928 7 H 3.248298 2.106104 3.931163 3.931163 3.297222 8 C 2.240295 2.235926 2.986653 2.986654 1.387596 9 H 3.248259 3.297226 3.931163 3.931163 2.106130 6 7 8 9 6 C 0.000000 7 H 1.077640 0.000000 8 C 1.328523 2.203717 0.000000 9 H 2.203781 2.781443 1.077632 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 -1.151728 -0.000138 0.000000 2 8 0 -0.309120 -1.157004 0.000001 3 1 0 -1.780934 -0.000288 -0.901524 4 1 0 -1.780934 -0.000287 0.901524 5 8 0 -0.309524 1.156888 -0.000001 6 6 0 0.987901 -0.664117 0.000000 7 1 0 1.784009 -1.390423 0.000001 8 6 0 0.987736 0.664405 -0.000001 9 1 0 1.783551 1.391021 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909090 8.5736396 4.4917996 ********************************************************************** 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 -0.77018 -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 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 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 1.33990 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68591 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92492 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08084 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38304 2.38680 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 2.81993 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94751 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529849 0.263287 0.371809 0.371809 0.263333 -0.058644 2 O 0.263287 8.179344 -0.042060 -0.042060 -0.039749 0.250282 3 H 0.371809 -0.042060 0.670284 -0.074725 -0.042065 0.005075 4 H 0.371809 -0.042060 -0.074725 0.670284 -0.042065 0.005075 5 O 0.263333 -0.039749 -0.042065 -0.042065 8.179315 -0.046078 6 C -0.058644 0.250282 0.005075 0.005075 -0.046078 4.754387 7 H 0.006079 -0.033622 -0.000168 -0.000168 0.002767 0.384050 8 C -0.058646 -0.046083 0.005076 0.005076 0.250262 0.635102 9 H 0.006078 0.002767 -0.000168 -0.000168 -0.033620 -0.040609 7 8 9 1 C 0.006079 -0.058646 0.006078 2 O -0.033622 -0.046083 0.002767 3 H -0.000168 0.005076 -0.000168 4 H -0.000168 0.005076 -0.000168 5 O 0.002767 0.250262 -0.033620 6 C 0.384050 0.635102 -0.040609 7 H 0.559512 -0.040615 0.000866 8 C -0.040615 4.754463 0.384049 9 H 0.000866 0.384049 0.559504 Mulliken charges: 1 1 C 0.305046 2 O -0.492106 3 H 0.106942 4 H 0.106942 5 O -0.492100 6 C 0.111358 7 H 0.121299 8 C 0.111317 9 H 0.121301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518931 2 O -0.492106 5 O -0.492100 6 C 0.232657 8 C 0.232617 Electronic spatial extent (au): = 298.1473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5762 Y= 0.0001 Z= 0.0000 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0033 ZZZ= 0.0000 XYY= 6.2964 XXY= -0.0022 XXZ= 0.0000 XZZ= -3.4797 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7364 YYYY= -156.1540 ZZZZ= -33.6899 XXXY= -0.0030 XXXZ= 0.0000 YYYX= 0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.3127 XXZZ= -36.7332 YYZZ= -32.2557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.773299144471D+02 E-N=-9.796850526973D+02 KE= 2.647849796341D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|XY3513|23 -Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,1.1564201301,0.0006982119,0.0 000002075|O,0.3132255396,1.1571361545,0.0000009684|H,1.7856267398,0.00 11672714,-0.901523895|H,1.7856266238,0.0011659805,0.9015243783|O,0.314 8034782,-1.1567552018,-0.0000006823|C,-0.9835455775,0.6635919571,0.000 0003248|H,-1.7800217822,1.3894933339,0.0000006633|C,-0.9827064213,-0.6 649303261,-0.0000006403|H,-1.7781527306,-1.3919493814,-0.0000013248||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=7.379e-009|RMSF =1.475e-004|Dipole=-0.2266753,-0.0001492,-0.0000001|Quadrupole=3.50721 09,-2.3245172,-1.1826937,0.0038679,0.000001,-0.0000008|PG=C01 [X(C3H4O 2)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:35:30 2018. 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\xy3513\Desktop\fuck\exp2 dixole 631 mini.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1564201301,0.0006982119,0.0000002075 O,0,0.3132255396,1.1571361545,0.0000009684 H,0,1.7856267398,0.0011672714,-0.901523895 H,0,1.7856266238,0.0011659805,0.9015243783 O,0,0.3148034782,-1.1567552018,-0.0000006823 C,0,-0.9835455775,0.6635919571,0.0000003248 H,0,-1.7800217822,1.3894933339,0.0000006633 C,0,-0.9827064213,-0.6649303261,-0.0000006403 H,0,-1.7781527306,-1.3919493814,-0.0000013248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4312 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3875 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) 109.6847 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6847 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.8811 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.1748 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6897 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6897 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 105.2604 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 105.2626 calculate D2E/DX2 analytically ! ! A9 A(2,6,7) 116.8177 calculate D2E/DX2 analytically ! ! A10 A(2,6,8) 110.8004 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.382 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.7955 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 116.8141 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.3904 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 119.434 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -119.434 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,8) -119.4308 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) 119.4308 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,7) -180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,5,8,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,6,8,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) 180.0 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 1.156420 0.000698 0.000000 2 8 0 0.313226 1.157136 0.000001 3 1 0 1.785627 0.001167 -0.901524 4 1 0 1.785627 0.001166 0.901524 5 8 0 0.314803 -1.156755 -0.000001 6 6 0 -0.983546 0.663592 0.000000 7 1 0 -1.780022 1.389493 0.000001 8 6 0 -0.982706 -0.664930 -0.000001 9 1 0 -1.778153 -1.391949 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431197 0.000000 3 H 1.099385 2.077733 0.000000 4 H 1.099385 2.077733 1.803048 0.000000 5 O 1.431089 2.313892 2.077703 2.077703 0.000000 6 C 2.240286 1.387516 2.986615 2.986615 2.235928 7 H 3.248298 2.106104 3.931163 3.931163 3.297222 8 C 2.240295 2.235926 2.986653 2.986654 1.387596 9 H 3.248259 3.297226 3.931163 3.931163 2.106130 6 7 8 9 6 C 0.000000 7 H 1.077640 0.000000 8 C 1.328523 2.203717 0.000000 9 H 2.203781 2.781443 1.077632 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 -1.151728 -0.000138 0.000000 2 8 0 -0.309120 -1.157004 0.000001 3 1 0 -1.780934 -0.000288 -0.901524 4 1 0 -1.780934 -0.000287 0.901524 5 8 0 -0.309524 1.156888 -0.000001 6 6 0 0.987901 -0.664117 0.000000 7 1 0 1.784009 -1.390423 0.000001 8 6 0 0.987736 0.664405 -0.000001 9 1 0 1.783551 1.391021 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909090 8.5736396 4.4917996 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 177.3299144471 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\xy3513\Desktop\fuck\exp2 dixole 631 mini.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) = -267.116105861 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-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 -0.77018 -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 0.52525 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 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 1.33990 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68591 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92492 Alpha virt. eigenvalues -- 1.94137 2.04573 2.05813 2.08084 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38304 2.38680 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 2.81993 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94751 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529849 0.263287 0.371809 0.371809 0.263333 -0.058644 2 O 0.263287 8.179344 -0.042060 -0.042060 -0.039749 0.250282 3 H 0.371809 -0.042060 0.670284 -0.074725 -0.042065 0.005075 4 H 0.371809 -0.042060 -0.074725 0.670284 -0.042065 0.005075 5 O 0.263333 -0.039749 -0.042065 -0.042065 8.179315 -0.046078 6 C -0.058644 0.250282 0.005075 0.005075 -0.046078 4.754388 7 H 0.006079 -0.033622 -0.000168 -0.000168 0.002767 0.384050 8 C -0.058646 -0.046083 0.005076 0.005076 0.250262 0.635102 9 H 0.006078 0.002767 -0.000168 -0.000168 -0.033620 -0.040609 7 8 9 1 C 0.006079 -0.058646 0.006078 2 O -0.033622 -0.046083 0.002767 3 H -0.000168 0.005076 -0.000168 4 H -0.000168 0.005076 -0.000168 5 O 0.002767 0.250262 -0.033620 6 C 0.384050 0.635102 -0.040609 7 H 0.559512 -0.040615 0.000866 8 C -0.040615 4.754463 0.384049 9 H 0.000866 0.384049 0.559504 Mulliken charges: 1 1 C 0.305046 2 O -0.492106 3 H 0.106942 4 H 0.106942 5 O -0.492100 6 C 0.111358 7 H 0.121299 8 C 0.111317 9 H 0.121301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518931 2 O -0.492106 5 O -0.492100 6 C 0.232657 8 C 0.232618 APT charges: 1 1 C 0.771581 2 O -0.630321 3 H -0.078852 4 H -0.078852 5 O -0.630333 6 C 0.239349 7 H 0.084089 8 C 0.239235 9 H 0.084105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.613877 2 O -0.630321 5 O -0.630333 6 C 0.323437 8 C 0.323340 Electronic spatial extent (au): = 298.1473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5761 Y= 0.0001 Z= 0.0000 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0033 ZZZ= 0.0000 XYY= 6.2964 XXY= -0.0022 XXZ= 0.0000 XZZ= -3.4797 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7364 YYYY= -156.1540 ZZZZ= -33.6899 XXXY= -0.0030 XXXZ= 0.0000 YYYX= 0.0039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.3127 XXZZ= -36.7332 YYZZ= -32.2557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.773299144471D+02 E-N=-9.796850538380D+02 KE= 2.647849801763D+02 Exact polarizability: 40.727 0.001 37.916 0.000 0.000 22.186 Approx polarizability: 52.365 -0.001 69.606 0.000 0.000 30.544 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 --- -110.1705 -15.2414 -0.9896 -0.0013 -0.0012 -0.0011 Low frequencies --- 10.0777 515.0224 714.5996 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2618939 3.9508110 24.1779157 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 -- -110.1559 515.0224 714.5996 Red. masses -- 2.7282 4.5282 1.1935 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4206 0.0000 53.8819 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 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.02 3 1 0.40 0.00 -0.48 0.00 -0.08 0.00 0.02 0.00 0.01 4 1 -0.40 0.00 -0.48 0.00 0.08 0.00 -0.02 0.00 0.01 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 -- 725.6568 785.5097 887.6037 Red. masses -- 8.0811 1.2627 9.0772 Frc consts -- 2.5072 0.4591 4.2135 IR Inten -- 3.8663 0.0000 8.5088 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 8 -0.02 0.45 0.00 0.00 0.00 0.01 0.29 0.15 0.00 3 1 -0.31 0.00 0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 4 1 -0.31 0.00 -0.02 0.00 0.01 0.00 0.00 -0.04 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 -- 941.8368 1013.0311 1017.2163 Red. masses -- 3.4087 5.4320 5.6866 Frc consts -- 1.7815 3.2844 3.4668 IR Inten -- 105.3205 12.3631 9.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.01 -0.19 0.00 0.49 0.01 0.00 2 8 -0.02 -0.20 0.00 -0.20 0.08 0.00 -0.01 0.16 0.00 3 1 0.00 0.40 0.00 0.01 0.24 0.00 0.46 -0.01 0.01 4 1 0.00 0.40 0.00 0.01 0.24 0.00 0.46 -0.01 -0.01 5 8 0.02 -0.20 0.00 0.20 0.07 0.00 -0.02 -0.17 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 0.48 0.13 0.00 -0.30 -0.03 0.00 8 6 -0.06 0.05 0.00 -0.35 -0.04 0.00 -0.23 -0.01 0.00 9 1 -0.34 0.36 0.00 -0.50 0.13 0.00 -0.28 0.02 0.00 10 11 12 A A A Frequencies -- 1127.6816 1147.7444 1198.0216 Red. masses -- 1.6877 1.4932 1.0374 Frc consts -- 1.2645 1.1589 0.8772 IR Inten -- 34.3451 10.4032 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 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 3 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 4 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 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 0.35 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 -- 1211.7755 1310.0001 1464.3022 Red. masses -- 2.4929 1.2750 1.3772 Frc consts -- 2.1568 1.2891 1.7398 IR Inten -- 184.1472 1.9181 8.3431 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 8 0.18 -0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 3 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.66 0.00 4 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.66 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 -- 1566.8151 1710.5125 2999.7064 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1861 5.5846 IR Inten -- 8.7820 34.1695 104.4886 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 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 3 1 -0.56 0.00 0.42 0.03 0.00 0.01 0.38 0.00 0.59 4 1 -0.56 0.00 -0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 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 -- 3037.6238 3295.4407 3321.4366 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0838 6.9631 7.2372 IR Inten -- 79.9244 2.4090 1.0445 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.48 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 -0.52 -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 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 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 -- 202.98725 210.49884 401.78578 X -0.00068 1.00000 0.00000 Y 1.00000 0.00068 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42670 0.41147 0.21557 Rotational constants (GHZ): 8.89091 8.57364 4.49180 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.2 (Joules/Mol) 42.87505 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.15 1044.06 1130.17 1277.06 (Kelvin) 1355.09 1457.52 1463.55 1622.48 1651.35 1723.68 1743.47 1884.80 2106.80 2254.29 2461.04 4315.90 4370.46 4741.40 4778.80 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 0.529818D-19 -19.275873 -44.384339 Total V=0 0.141815D+13 12.151722 27.980374 Vib (Bot) 0.470196D-31 -31.327721 -72.134744 Vib (Bot) 1 0.314839D+00 -0.501911 -1.155693 Vib (V=0) 0.125856D+01 0.099874 0.229968 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 0.469032D+05 4.671203 10.755842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658730 0.000031597 -0.000000006 2 8 -0.000153177 -0.000176165 0.000000003 3 1 -0.000043446 -0.000001518 -0.000037897 4 1 -0.000043446 -0.000001518 0.000037901 5 8 -0.000200729 0.000157438 0.000000001 6 6 -0.000112072 0.000034948 -0.000000003 7 1 -0.000017573 -0.000047679 0.000000000 8 6 -0.000064474 -0.000048207 0.000000001 9 1 -0.000023812 0.000051104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658730 RMS 0.000147469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354620 RMS 0.000098933 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 0.11435 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: D5 D6 D1 D2 D4 1 0.36928 0.36928 -0.36924 -0.36924 0.36917 D3 D9 D8 D10 D7 1 -0.36914 -0.23248 0.23240 -0.18198 0.18194 Angle between quadratic step and forces= 32.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035140 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70457 0.00011 0.00000 0.00034 0.00034 2.70491 R2 2.07754 0.00001 0.00000 -0.00006 -0.00006 2.07748 R3 2.07754 0.00001 0.00000 -0.00006 -0.00006 2.07748 R4 2.70437 0.00014 0.00000 0.00054 0.00054 2.70491 R5 2.62203 0.00008 0.00000 0.00002 0.00002 2.62205 R6 2.62218 0.00005 0.00000 -0.00013 -0.00013 2.62205 R7 2.03644 -0.00002 0.00000 -0.00006 -0.00006 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 1.91436 0.00008 0.00000 0.00007 0.00007 1.91443 A2 1.91436 0.00008 0.00000 0.00007 0.00007 1.91443 A3 1.88288 -0.00035 0.00000 -0.00113 -0.00113 1.88175 A4 1.92291 0.00005 0.00000 0.00099 0.00099 1.92390 A5 1.91445 0.00007 0.00000 -0.00002 -0.00002 1.91443 A6 1.91445 0.00007 0.00000 -0.00002 -0.00002 1.91443 A7 1.83714 0.00024 0.00000 0.00078 0.00078 1.83792 A8 1.83718 0.00024 0.00000 0.00074 0.00074 1.83792 A9 2.03885 0.00008 0.00000 0.00037 0.00037 2.03923 A10 1.93383 -0.00006 0.00000 -0.00023 -0.00023 1.93360 A11 2.31050 -0.00002 0.00000 -0.00014 -0.00014 2.31036 A12 1.93375 -0.00006 0.00000 -0.00015 -0.00015 1.93360 A13 2.03879 0.00008 0.00000 0.00044 0.00044 2.03923 A14 2.31065 -0.00003 0.00000 -0.00029 -0.00029 2.31036 D1 2.08452 -0.00008 0.00000 -0.00066 -0.00065 2.08386 D2 -2.08452 0.00008 0.00000 0.00065 0.00065 -2.08386 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08446 0.00008 0.00000 0.00060 0.00060 -2.08386 D6 2.08446 -0.00008 0.00000 -0.00060 -0.00060 2.08386 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-6.184883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4312 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,8) 1.3876 -DE/DX = 0.0 ! ! 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) 109.6847 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6847 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 107.8811 -DE/DX = -0.0004 ! ! A4 A(3,1,4) 110.1748 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6897 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 109.6897 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 105.2604 -DE/DX = 0.0002 ! ! A8 A(1,5,8) 105.2626 -DE/DX = 0.0002 ! ! A9 A(2,6,7) 116.8177 -DE/DX = 0.0001 ! ! A10 A(2,6,8) 110.8004 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.382 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.7955 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 116.8141 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.3904 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 119.434 -DE/DX = -0.0001 ! ! D2 D(4,1,2,6) -119.434 -DE/DX = 0.0001 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -119.4308 -DE/DX = 0.0001 ! ! D6 D(4,1,5,8) 119.4308 -DE/DX = -0.0001 ! ! D7 D(1,2,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(1,2,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 180.0 -DE/DX = 0.0 ! ! D11 D(2,6,8,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,6,8,9) 180.0 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C3H4O2|XY3513|23 -Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,1.1564201301,0.0006982119,0. 0000002075|O,0.3132255396,1.1571361545,0.0000009684|H,1.7856267398,0.0 011672714,-0.901523895|H,1.7856266238,0.0011659805,0.9015243783|O,0.31 48034782,-1.1567552018,-0.0000006823|C,-0.9835455775,0.6635919571,0.00 00003248|H,-1.7800217822,1.3894933339,0.0000006633|C,-0.9827064213,-0. 6649303261,-0.0000006403|H,-1.7781527306,-1.3919493814,-0.0000013248|| Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=3.092e-009|RMS F=1.475e-004|ZeroPoint=0.0683257|Thermal=0.0719341|Dipole=-0.2266745,- 0.00015,-0.0000001|DipoleDeriv=1.1148617,0.0004093,0.,0.0004939,0.5275 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0003160,0.,0.00015318,0.00017616,0.,0.00004345,0.00000152,0.00003790,0 .00004345,0.00000152,-0.00003790,0.00020073,-0.00015744,0.,0.00011207, -0.00003495,0.,0.00001757,0.00004768,0.,0.00006447,0.00004821,0.,0.000 02381,-0.00005110,0.|||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:36:18 2018.