Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7800. 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 19-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\O_631gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.975 -0.025 0. C -3.09308 0.64037 -0.06234 C -3.09332 -0.68971 -0.0623 H -0.57734 -0.02508 1.02984 H -3.88631 1.36982 -0.02173 H -3.88676 -1.41893 -0.02179 H -0.16281 -0.02504 -0.73198 O -1.79824 -1.17582 -0.19216 O -1.79788 1.12613 -0.19214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 estimate D2E/DX2 ! ! R2 R(1,7) 1.0934 estimate D2E/DX2 ! ! R3 R(1,8) 1.4279 estimate D2E/DX2 ! ! R4 R(1,9) 1.428 estimate D2E/DX2 ! ! R5 R(2,3) 1.3301 estimate D2E/DX2 ! ! R6 R(2,5) 1.0784 estimate D2E/DX2 ! ! R7 R(2,9) 1.3894 estimate D2E/DX2 ! ! R8 R(3,6) 1.0784 estimate D2E/DX2 ! ! R9 R(3,8) 1.3894 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.9128 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.46 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.4602 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.7634 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.7559 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4186 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5539 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4745 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.9189 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5578 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.4694 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.9196 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.0538 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.0509 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.565 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -137.4822 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.197 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.5674 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 137.4845 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.1944 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0108 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 177.2056 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -177.1985 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0037 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -11.375 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 170.9302 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 11.3812 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -170.9359 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 -0.975000 -0.025000 0.000000 2 6 0 -3.093083 0.640370 -0.062336 3 6 0 -3.093319 -0.689708 -0.062296 4 1 0 -0.577336 -0.025080 1.029842 5 1 0 -3.886310 1.369819 -0.021726 6 1 0 -3.886764 -1.418927 -0.021794 7 1 0 -0.162806 -0.025043 -0.731980 8 8 0 -1.798237 -1.175822 -0.192156 9 8 0 -1.797875 1.126128 -0.192136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6668215362 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110479100 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655149 -0.060715 -0.060717 0.352097 0.006382 0.006381 2 C -0.060715 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046110 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046110 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042680 9 O -0.032281 -0.042680 8.165767 Mulliken charges: 1 1 C 0.201904 2 C 0.060192 3 C 0.060181 4 H 0.134611 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225036 8 O -0.472664 9 O -0.472670 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0024 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0387 ZZZZ= -35.1763 XXXY= 0.0038 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2960 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668215362D+02 E-N=-9.803393790700D+02 KE= 2.647887106928D+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 0.000092953 0.000013505 -0.000102582 2 6 -0.000054282 0.000059132 0.000006833 3 6 -0.000029208 -0.000044231 -0.000008787 4 1 -0.000036524 0.000001728 0.000006726 5 1 0.000000981 -0.000001972 -0.000001221 6 1 0.000002049 0.000004771 0.000002532 7 1 0.000032563 -0.000008540 0.000013382 8 8 -0.000000908 0.000009162 0.000038710 9 8 -0.000007624 -0.000033556 0.000044408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102582 RMS 0.000036614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050370 RMS 0.000022903 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02808 0.07630 Eigenvalues --- 0.10019 0.11714 0.12023 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33249 0.34426 0.36188 Eigenvalues --- 0.36188 0.38377 0.39723 0.44730 0.46931 Eigenvalues --- 0.56696 RFO step: Lambda=-1.45589926D-07 EMin= 1.53705921D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019177 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00002 -0.00002 2.08615 R2 2.06617 0.00002 0.00000 0.00004 0.00004 2.06621 R3 2.69843 0.00002 0.00000 0.00004 0.00004 2.69847 R4 2.69850 0.00001 0.00000 0.00003 0.00003 2.69853 R5 2.51348 0.00003 0.00000 0.00006 0.00006 2.51354 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03788 R7 2.62554 0.00003 0.00000 0.00006 0.00006 2.62561 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03788 R9 2.62557 0.00004 0.00000 0.00008 0.00008 2.62564 A1 1.93579 0.00000 0.00000 0.00005 0.00005 1.93584 A2 1.91044 -0.00002 0.00000 -0.00035 -0.00035 1.91009 A3 1.91044 -0.00002 0.00000 -0.00038 -0.00038 1.91007 A4 1.91573 0.00003 0.00000 0.00034 0.00034 1.91607 A5 1.91560 0.00005 0.00000 0.00047 0.00047 1.91607 A6 1.87481 -0.00004 0.00000 -0.00015 -0.00015 1.87466 A7 2.31350 0.00001 0.00000 0.00005 0.00005 2.31355 A8 1.92814 -0.00003 0.00000 -0.00011 -0.00011 1.92804 A9 2.04062 0.00002 0.00000 0.00006 0.00006 2.04068 A10 2.31357 0.00000 0.00000 -0.00001 -0.00001 2.31356 A11 1.92806 -0.00001 0.00000 -0.00001 -0.00001 1.92805 A12 2.04063 0.00001 0.00000 0.00002 0.00002 2.04065 A13 1.81608 0.00004 0.00000 0.00017 0.00017 1.81625 A14 1.81603 0.00005 0.00000 0.00023 0.00023 1.81626 D1 1.75519 -0.00003 0.00000 -0.00033 -0.00033 1.75486 D2 -2.39952 -0.00002 0.00000 -0.00028 -0.00028 -2.39980 D3 -0.31760 0.00003 0.00000 0.00039 0.00039 -0.31721 D4 -1.75523 0.00003 0.00000 0.00037 0.00037 -1.75486 D5 2.39956 0.00001 0.00000 0.00026 0.00026 2.39981 D6 0.31755 -0.00003 0.00000 -0.00033 -0.00033 0.31722 D7 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D8 3.09282 0.00001 0.00000 0.00009 0.00009 3.09291 D9 -3.09270 -0.00001 0.00000 -0.00010 -0.00010 -3.09279 D10 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D11 -0.19853 0.00001 0.00000 0.00014 0.00014 -0.19839 D12 2.98330 0.00001 0.00000 0.00013 0.00013 2.98343 D13 0.19864 -0.00002 0.00000 -0.00027 -0.00027 0.19837 D14 -2.98339 -0.00001 0.00000 -0.00012 -0.00012 -2.98352 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.278521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9128 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4602 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4745 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9196 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4822 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1985 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.375 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975000 -0.025000 0.000000 2 6 0 -3.093083 0.640370 -0.062336 3 6 0 -3.093319 -0.689708 -0.062296 4 1 0 -0.577336 -0.025080 1.029842 5 1 0 -3.886310 1.369819 -0.021726 6 1 0 -3.886764 -1.418927 -0.021794 7 1 0 -0.162806 -0.025043 -0.731980 8 8 0 -1.798237 -1.175822 -0.192156 9 8 0 -1.797875 1.126128 -0.192136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C3H4O2|QL2415|19-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.97500004,-0.025,0.|C,-3.093083 04,0.64037,-0.062336|C,-3.09331904,-0.689708,-0.062296|H,-0.57733604,- 0.02508,1.029842|H,-3.88631004,1.369819,-0.021726|H,-3.88676404,-1.418 927,-0.021794|H,-0.16280604,-0.025043,-0.73198|O,-1.79823704,-1.175822 ,-0.192156|O,-1.79787504,1.126128,-0.192136||Version=EM64W-G09RevD.01| State=1-A|HF=-267.1104791|RMSD=4.615e-009|RMSF=3.661e-005|Dipole=-0.23 4027,0.0000112,0.152637|Quadrupole=3.5469906,-2.2560773,-1.2909133,-0. 0007264,-0.0739577,0.0000014|PG=C01 [X(C3H4O2)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:20:33 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\O_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.97500004,-0.025,0. C,0,-3.09308304,0.64037,-0.062336 C,0,-3.09331904,-0.689708,-0.062296 H,0,-0.57733604,-0.02508,1.029842 H,0,-3.88631004,1.369819,-0.021726 H,0,-3.88676404,-1.418927,-0.021794 H,0,-0.16280604,-0.025043,-0.73198 O,0,-1.79823704,-1.175822,-0.192156 O,0,-1.79787504,1.126128,-0.192136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4279 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9128 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.46 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4602 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7634 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7559 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4186 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5539 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4745 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9189 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5578 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4694 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9196 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0538 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0509 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.565 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4822 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.197 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5674 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4845 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1944 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0108 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2056 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.1985 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.375 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9302 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3812 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9359 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 -0.975000 -0.025000 0.000000 2 6 0 -3.093083 0.640370 -0.062336 3 6 0 -3.093319 -0.689708 -0.062296 4 1 0 -0.577336 -0.025080 1.029842 5 1 0 -3.886310 1.369819 -0.021726 6 1 0 -3.886764 -1.418927 -0.021794 7 1 0 -0.162806 -0.025043 -0.731980 8 8 0 -1.798237 -1.175822 -0.192156 9 8 0 -1.797875 1.126128 -0.192136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6668215362 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\O_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479100 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655150 -0.060715 -0.060717 0.352097 0.006382 0.006381 2 C -0.060715 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046110 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046110 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042680 9 O -0.032281 -0.042680 8.165767 Mulliken charges: 1 1 C 0.201904 2 C 0.060192 3 C 0.060182 4 H 0.134611 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225037 8 O -0.472664 9 O -0.472670 APT charges: 1 1 C 0.770000 2 C 0.237614 3 C 0.237560 4 H -0.097150 5 H 0.082437 6 H 0.082455 7 H -0.046141 8 O -0.633393 9 O -0.633383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626710 2 C 0.320051 3 C 0.320015 8 O -0.633393 9 O -0.633383 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0024 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0387 ZZZZ= -35.1763 XXXY= 0.0038 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2960 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668215362D+02 E-N=-9.803393800010D+02 KE= 2.647887111911D+02 Exact polarizability: 40.129 0.000 37.495 0.077 -0.001 22.090 Approx polarizability: 51.834 0.004 68.275 -0.488 -0.002 30.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4555 -0.6713 -0.0008 0.0004 0.0008 4.2896 Low frequencies --- 152.5397 509.6486 715.5395 Diagonal vibrational polarizability: 4.9475308 3.8893825 16.5891657 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.5397 509.6486 715.5395 Red. masses -- 2.6200 4.5517 1.4489 Frc consts -- 0.0359 0.6966 0.4371 IR Inten -- 11.3009 0.1353 44.0421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7344 780.3603 885.4874 Red. masses -- 3.6127 1.2719 8.1807 Frc consts -- 1.1180 0.4563 3.7793 IR Inten -- 13.2181 0.2005 15.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.21 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.21 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0785 1008.9940 1023.9272 Red. masses -- 3.4682 4.6330 5.3983 Frc consts -- 1.8212 2.7790 3.3346 IR Inten -- 90.8751 15.8106 15.8882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0750 1167.2219 1205.5828 Red. masses -- 1.7694 1.5610 2.3240 Frc consts -- 1.3102 1.2531 1.9901 IR Inten -- 34.1543 14.3995 171.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.11 0.00 0.02 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6923 1315.5971 1466.7580 Red. masses -- 1.0786 1.2804 1.3629 Frc consts -- 0.9470 1.3057 1.7276 IR Inten -- 0.7384 2.4683 8.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4252 1702.8262 2973.7883 Red. masses -- 1.1056 5.8160 1.0725 Frc consts -- 1.6003 9.9360 5.5881 IR Inten -- 7.2667 29.6409 125.8349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3789 3300.7711 3326.1408 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.3049 1.4496 1.6092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.58238 210.82720 397.22766 X 0.00043 0.99999 0.00426 Y 1.00000 -0.00043 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42967 0.41083 0.21805 Rotational constants (GHZ): 8.95287 8.56029 4.54334 Zero-point vibrational energy 180807.0 (Joules/Mol) 43.21391 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.47 733.27 1029.50 1042.73 1122.76 (Kelvin) 1274.02 1358.32 1451.72 1473.20 1612.97 1679.37 1734.56 1756.30 1892.85 2110.34 2255.17 2449.98 4278.61 4482.33 4749.07 4785.57 Zero-point correction= 0.068866 (Hartree/Particle) Thermal correction to Energy= 0.073116 Thermal correction to Enthalpy= 0.074060 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041613 Sum of electronic and thermal Energies= -267.037363 Sum of electronic and thermal Enthalpies= -267.036419 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.241 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.741 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570540D-19 -19.243714 -44.310289 Total V=0 0.270559D+13 12.432261 28.626339 Vib (Bot) 0.510605D-31 -31.291915 -72.052297 Vib (Bot) 1 0.132831D+01 0.123298 0.283904 Vib (Bot) 2 0.319711D+00 -0.495242 -1.140336 Vib (V=0) 0.242137D+01 0.384060 0.884332 Vib (V=0) 1 0.191929D+01 0.283141 0.651957 Vib (V=0) 2 0.109348D+01 0.038810 0.089363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465110D+05 4.667556 10.747444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092967 0.000013484 -0.000102561 2 6 -0.000054300 0.000059058 0.000006836 3 6 -0.000029185 -0.000044188 -0.000008790 4 1 -0.000036522 0.000001733 0.000006724 5 1 0.000000988 -0.000001967 -0.000001221 6 1 0.000002063 0.000004781 0.000002531 7 1 0.000032575 -0.000008536 0.000013367 8 8 -0.000000955 0.000009163 0.000038710 9 8 -0.000007631 -0.000033529 0.000044403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102561 RMS 0.000036606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050359 RMS 0.000022901 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01131 0.02190 0.03493 0.08372 Eigenvalues --- 0.09255 0.10352 0.10679 0.11508 0.12084 Eigenvalues --- 0.20764 0.26509 0.26680 0.29230 0.32175 Eigenvalues --- 0.34983 0.37905 0.38481 0.38966 0.42473 Eigenvalues --- 0.58850 Angle between quadratic step and forces= 37.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012252 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00001 -0.00001 2.08616 R2 2.06617 0.00002 0.00000 0.00003 0.00003 2.06620 R3 2.69843 0.00002 0.00000 0.00006 0.00006 2.69849 R4 2.69850 0.00001 0.00000 0.00000 0.00000 2.69849 R5 2.51348 0.00003 0.00000 0.00006 0.00006 2.51355 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62554 0.00003 0.00000 0.00006 0.00006 2.62560 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62557 0.00003 0.00000 0.00003 0.00003 2.62560 A1 1.93579 0.00000 0.00000 0.00004 0.00004 1.93583 A2 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A3 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A4 1.91573 0.00003 0.00000 0.00021 0.00021 1.91594 A5 1.91560 0.00005 0.00000 0.00034 0.00034 1.91594 A6 1.87481 -0.00004 0.00000 -0.00009 -0.00009 1.87472 A7 2.31350 0.00001 0.00000 0.00008 0.00008 2.31358 A8 1.92814 -0.00003 0.00000 -0.00008 -0.00008 1.92806 A9 2.04062 0.00002 0.00000 0.00000 0.00000 2.04062 A10 2.31357 0.00000 0.00000 0.00001 0.00001 2.31358 A11 1.92806 -0.00001 0.00000 0.00001 0.00001 1.92806 A12 2.04063 0.00001 0.00000 -0.00001 -0.00001 2.04062 A13 1.81608 0.00004 0.00000 0.00013 0.00013 1.81621 A14 1.81603 0.00005 0.00000 0.00018 0.00018 1.81621 D1 1.75519 -0.00003 0.00000 -0.00012 -0.00012 1.75507 D2 -2.39952 -0.00002 0.00000 -0.00010 -0.00010 -2.39962 D3 -0.31760 0.00003 0.00000 0.00037 0.00037 -0.31723 D4 -1.75523 0.00003 0.00000 0.00017 0.00017 -1.75507 D5 2.39956 0.00001 0.00000 0.00006 0.00006 2.39962 D6 0.31755 -0.00003 0.00000 -0.00033 -0.00033 0.31723 D7 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D8 3.09282 0.00001 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09270 -0.00001 0.00000 -0.00011 -0.00011 -3.09281 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -0.19853 0.00001 0.00000 0.00015 0.00015 -0.19838 D12 2.98330 0.00001 0.00000 0.00021 0.00021 2.98351 D13 0.19864 -0.00002 0.00000 -0.00026 -0.00026 0.19838 D14 -2.98339 -0.00001 0.00000 -0.00011 -0.00011 -2.98351 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.156536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9128 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4602 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4745 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9196 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4822 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1985 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.375 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C3H4O2|QL2415|19-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.97500004,-0.025,0.|C,-3.09308 304,0.64037,-0.062336|C,-3.09331904,-0.689708,-0.062296|H,-0.57733604, -0.02508,1.029842|H,-3.88631004,1.369819,-0.021726|H,-3.88676404,-1.41 8927,-0.021794|H,-0.16280604,-0.025043,-0.73198|O,-1.79823704,-1.17582 2,-0.192156|O,-1.79787504,1.126128,-0.192136||Version=EM64W-G09RevD.01 |State=1-A|HF=-267.1104791|RMSD=2.807e-009|RMSF=3.661e-005|ZeroPoint=0 .0688657|Thermal=0.0731159|Dipole=-0.2340275,0.0000107,0.1526374|Dipol eDeriv=1.0445022,-0.0000721,0.1423818,-0.0000482,0.5342138,-0.0000104, 0.2126386,-0.0000385,0.731285,0.5634831,0.347893,-0.0600176,0.3130962, 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:21:23 2017.