Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4424. 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 17-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 2.31328 0.75325 -2.03257 H 1.8582 1.53001 -2.6059 C 2.31328 -0.59221 -2.03227 H 1.85811 -1.36922 -2.60523 O 3.12712 -1.08613 -1.00108 O 3.1271 1.2476 -1.00156 C 3.632 0.08089 -0.28678 H 4.72659 0.08088 -0.35596 H 3.2004 0.0811 0.72327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0673 estimate D2E/DX2 ! ! R2 R(1,3) 1.3455 estimate D2E/DX2 ! ! R3 R(1,6) 1.4034 estimate D2E/DX2 ! ! R4 R(3,4) 1.0673 estimate D2E/DX2 ! ! R5 R(3,5) 1.4034 estimate D2E/DX2 ! ! R6 R(5,7) 1.4584 estimate D2E/DX2 ! ! R7 R(6,7) 1.4584 estimate D2E/DX2 ! ! R8 R(7,8) 1.0968 estimate D2E/DX2 ! ! R9 R(7,9) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.7091 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6757 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.6151 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.7085 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.615 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.6763 estimate D2E/DX2 ! ! A7 A(3,5,7) 106.2004 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.2004 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2749 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.336 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.3307 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.3364 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.3303 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.7535 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0067 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.8354 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.8271 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 177.98 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -1.8965 estimate D2E/DX2 ! ! D7 D(1,3,5,7) 1.899 estimate D2E/DX2 ! ! D8 D(4,3,5,7) -177.9737 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -2.9621 estimate D2E/DX2 ! ! D10 D(3,5,7,8) -119.1945 estimate D2E/DX2 ! ! D11 D(3,5,7,9) 113.2605 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 2.9612 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 119.1933 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -113.2617 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 2.313282 0.753250 -2.032565 2 1 0 1.858197 1.530015 -2.605904 3 6 0 2.313275 -0.592214 -2.032275 4 1 0 1.858110 -1.369215 -2.605233 5 8 0 3.127118 -1.086129 -1.001083 6 8 0 3.127101 1.247604 -1.001562 7 6 0 3.631999 0.080890 -0.286784 8 1 0 4.726590 0.080880 -0.355962 9 1 0 3.200399 0.081099 0.723267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067326 0.000000 3 C 1.345464 2.244995 0.000000 4 H 2.244992 2.899230 1.067327 0.000000 5 O 2.260442 3.321117 1.403442 2.064901 0.000000 6 O 1.403444 2.064894 2.260445 3.321120 2.333733 7 C 2.288850 3.259548 2.288851 3.259554 1.458445 8 H 3.014487 3.922998 3.014493 3.923031 2.082403 9 H 2.972099 3.870949 2.972095 3.870925 2.083548 6 7 8 9 6 O 0.000000 7 C 1.458441 0.000000 8 H 2.082405 1.096775 0.000000 9 H 2.083541 1.098400 1.869223 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 -1.005333 0.672747 0.004016 2 1 0 -1.737066 1.449646 0.017438 3 6 0 -1.005356 -0.672717 0.004025 4 1 0 -1.737121 -1.449584 0.017544 5 8 0 0.308055 -1.166872 -0.016298 6 8 0 0.308095 1.166861 -0.016277 7 6 0 1.182374 -0.000018 0.016580 8 1 0 1.792210 -0.000024 -0.895021 9 1 0 1.722668 -0.000032 0.972908 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6904289 8.3633489 4.3933186 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 175.3640715984 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.106533516 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17356 -19.17356 -10.29560 -10.23692 -10.23612 Alpha occ. eigenvalues -- -1.09067 -1.00134 -0.76510 -0.64605 -0.61225 Alpha occ. eigenvalues -- -0.53396 -0.50185 -0.44695 -0.43596 -0.38916 Alpha occ. eigenvalues -- -0.35557 -0.34995 -0.34018 -0.19216 Alpha virt. eigenvalues -- 0.03742 0.10349 0.11397 0.12105 0.14680 Alpha virt. eigenvalues -- 0.15810 0.16649 0.17930 0.32445 0.38279 Alpha virt. eigenvalues -- 0.48011 0.51532 0.52337 0.53610 0.58336 Alpha virt. eigenvalues -- 0.59635 0.62280 0.68358 0.73409 0.81382 Alpha virt. eigenvalues -- 0.82088 0.83660 0.87480 0.89730 0.96902 Alpha virt. eigenvalues -- 0.99013 1.02723 1.05144 1.06923 1.14540 Alpha virt. eigenvalues -- 1.20221 1.35539 1.39906 1.41089 1.45099 Alpha virt. eigenvalues -- 1.53398 1.57813 1.67332 1.71458 1.86866 Alpha virt. eigenvalues -- 1.90674 1.90913 1.93951 1.99543 2.03770 Alpha virt. eigenvalues -- 2.17480 2.17628 2.19090 2.21651 2.34548 Alpha virt. eigenvalues -- 2.38311 2.52083 2.52983 2.67777 2.70490 Alpha virt. eigenvalues -- 2.73212 2.82528 2.87484 3.08783 3.91567 Alpha virt. eigenvalues -- 3.97624 4.13545 4.29671 4.34993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821983 0.373916 0.621597 -0.039813 -0.041516 0.245986 2 H 0.373916 0.528747 -0.039813 0.000580 0.002627 -0.037353 3 C 0.621597 -0.039813 4.821984 0.373916 0.245985 -0.041516 4 H -0.039813 0.000580 0.373916 0.528747 -0.037352 0.002627 5 O -0.041516 0.002627 0.245985 -0.037352 8.188567 -0.038865 6 O 0.245986 -0.037353 -0.041516 0.002627 -0.038865 8.188566 7 C -0.055772 0.006312 -0.055772 0.006312 0.253142 0.253142 8 H 0.004809 -0.000189 0.004809 -0.000189 -0.039955 -0.039955 9 H 0.005327 -0.000164 0.005328 -0.000164 -0.043414 -0.043416 7 8 9 1 C -0.055772 0.004809 0.005327 2 H 0.006312 -0.000189 -0.000164 3 C -0.055772 0.004809 0.005328 4 H 0.006312 -0.000189 -0.000164 5 O 0.253142 -0.039955 -0.043414 6 O 0.253142 -0.039955 -0.043416 7 C 4.664304 0.362029 0.358401 8 H 0.362029 0.610790 -0.060501 9 H 0.358401 -0.060501 0.624058 Mulliken charges: 1 1 C 0.063482 2 H 0.165336 3 C 0.063483 4 H 0.165336 5 O -0.489218 6 O -0.489217 7 C 0.207900 8 H 0.158352 9 H 0.154545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228818 3 C 0.228819 5 O -0.489218 6 O -0.489217 7 C 0.520797 Electronic spatial extent (au): = 302.7143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4522 Y= 0.0000 Z= 0.0815 Tot= 0.4595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1121 YY= -30.8897 ZZ= -29.3131 XY= -0.0001 XZ= -0.0477 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6595 YY= -3.1181 ZZ= -1.5414 XY= -0.0001 XZ= -0.0477 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4760 YYY= 0.0004 ZZZ= -0.0887 XYY= -6.8261 XXY= -0.0003 XXZ= -0.0563 XZZ= 3.9265 YZZ= -0.0001 YYZ= 0.1007 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.2552 YYYY= -158.7246 ZZZZ= -33.7071 XXXY= 0.0005 XXXZ= -0.7030 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= 0.0091 ZZZY= 0.0000 XXYY= -47.7001 XXZZ= -36.4629 YYZZ= -32.9771 XXYZ= -0.0005 YYXZ= -0.0733 ZZXY= 0.0000 N-N= 1.753640715984D+02 E-N=-9.757335186971D+02 KE= 2.646250726334D+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 0.012233235 -0.018001906 0.016370092 2 1 -0.006351190 0.001009086 -0.008464766 3 6 0.012233062 0.018010070 0.016360893 4 1 -0.006347822 -0.001012564 -0.008465154 5 8 0.000899281 0.012868632 0.001414267 6 8 0.000902209 -0.012868308 0.001415578 7 6 -0.020177155 -0.000006637 -0.028089688 8 1 -0.001538621 0.000001638 0.008142401 9 1 0.008147003 -0.000000012 0.001316378 ------------------------------------------------------------------- Cartesian Forces: Max 0.028089688 RMS 0.011187161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020418499 RMS 0.006568942 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 --- 0.01066 0.02020 0.02409 0.02642 0.07764 Eigenvalues --- 0.10085 0.11302 0.11674 0.16000 0.16000 Eigenvalues --- 0.22523 0.23579 0.33860 0.34041 0.35189 Eigenvalues --- 0.36270 0.37570 0.37570 0.42792 0.44563 Eigenvalues --- 0.53534 RFO step: Lambda=-5.55944407D-03 EMin= 1.06636582D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551465 RMS(Int)= 0.00071309 Iteration 2 RMS(Cart)= 0.00067228 RMS(Int)= 0.00024885 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01695 0.00799 0.00000 0.02096 0.02096 2.03791 R2 2.54256 -0.02042 0.00000 -0.03628 -0.03645 2.50611 R3 2.65212 -0.01042 0.00000 -0.02293 -0.02299 2.62914 R4 2.01696 0.00799 0.00000 0.02095 0.02095 2.03791 R5 2.65212 -0.01042 0.00000 -0.02293 -0.02299 2.62914 R6 2.75606 -0.01447 0.00000 -0.03815 -0.03802 2.71804 R7 2.75605 -0.01447 0.00000 -0.03815 -0.03801 2.71804 R8 2.07260 -0.00205 0.00000 -0.00592 -0.00592 2.06668 R9 2.07567 -0.00199 0.00000 -0.00578 -0.00578 2.06989 A1 2.38602 -0.00821 0.00000 -0.04616 -0.04611 2.33991 A2 1.96656 0.00592 0.00000 0.03920 0.03925 2.00581 A3 1.93060 0.00229 0.00000 0.00698 0.00686 1.93745 A4 2.38601 -0.00821 0.00000 -0.04616 -0.04611 2.33990 A5 1.93060 0.00229 0.00000 0.00698 0.00686 1.93746 A6 1.96657 0.00592 0.00000 0.03919 0.03924 2.00581 A7 1.85355 -0.00434 0.00000 -0.02020 -0.01996 1.83359 A8 1.85355 -0.00434 0.00000 -0.02019 -0.01995 1.83359 A9 1.85485 0.00409 0.00000 0.02618 0.02593 1.88078 A10 1.89082 0.00117 0.00000 0.01476 0.01416 1.90498 A11 1.89073 0.00130 0.00000 0.01565 0.01512 1.90584 A12 1.89083 0.00117 0.00000 0.01476 0.01416 1.90499 A13 1.89072 0.00130 0.00000 0.01565 0.01512 1.90584 A14 2.03773 -0.00795 0.00000 -0.07801 -0.07797 1.95977 D1 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D2 -3.13872 -0.00028 0.00000 -0.00929 -0.00909 3.13538 D3 3.13857 0.00028 0.00000 0.00937 0.00917 -3.13544 D4 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D5 3.10634 0.00015 0.00000 0.00461 0.00488 3.11121 D6 -0.03310 -0.00003 0.00000 -0.00219 -0.00222 -0.03532 D7 0.03314 0.00003 0.00000 0.00211 0.00214 0.03528 D8 -3.10623 -0.00015 0.00000 -0.00468 -0.00493 -3.11116 D9 -0.05170 -0.00014 0.00000 -0.00411 -0.00422 -0.05592 D10 -2.08034 -0.00418 0.00000 -0.04190 -0.04226 -2.12259 D11 1.97677 0.00410 0.00000 0.03515 0.03548 2.01225 D12 0.05168 0.00014 0.00000 0.00414 0.00425 0.05593 D13 2.08032 0.00418 0.00000 0.04192 0.04229 2.12260 D14 -1.97679 -0.00410 0.00000 -0.03512 -0.03545 -2.01224 Item Value Threshold Converged? Maximum Force 0.020418 0.000450 NO RMS Force 0.006569 0.000300 NO Maximum Displacement 0.068972 0.001800 NO RMS Displacement 0.025880 0.001200 NO Predicted change in Energy=-2.867362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322913 0.743611 -2.015704 2 1 0 1.844641 1.493517 -2.625520 3 6 0 2.322919 -0.582565 -2.015427 4 1 0 1.844599 -1.332725 -2.624891 5 8 0 3.130903 -1.081123 -0.998441 6 8 0 3.130919 1.242598 -0.998946 7 6 0 3.619104 0.080886 -0.305493 8 1 0 4.712443 0.080867 -0.331182 9 1 0 3.227635 0.081113 0.717502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078415 0.000000 3 C 1.326176 2.216095 0.000000 4 H 2.216093 2.826242 1.078415 0.000000 5 O 2.239938 3.306149 1.391279 2.088832 0.000000 6 O 1.391279 2.088831 2.239937 3.306147 2.323721 7 C 2.245916 3.244499 2.245916 3.244499 1.438326 8 H 2.997782 3.934953 2.997773 3.934955 2.072854 9 H 2.954292 3.883729 2.954298 3.883725 2.074756 6 7 8 9 6 O 0.000000 7 C 1.438325 0.000000 8 H 2.072860 1.093641 0.000000 9 H 2.074752 1.095339 1.817800 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989810 0.663083 0.005396 2 1 0 -1.764636 1.413114 0.014144 3 6 0 -0.989803 -0.663093 0.005380 4 1 0 -1.764624 -1.413128 0.014176 5 8 0 0.308801 -1.161859 -0.017340 6 8 0 0.308790 1.161862 -0.017343 7 6 0 1.155962 0.000006 0.016862 8 1 0 1.800662 0.000002 -0.866547 9 1 0 1.729776 0.000013 0.949870 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8914958 8.5021569 4.4755624 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9974118630 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000097 -0.000011 Ang= 0.01 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=7023223. 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) = -267.109885244 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.001509717 0.006228431 0.002200618 2 1 -0.001201333 -0.002224850 -0.001620046 3 6 0.001504277 -0.006227438 0.002206002 4 1 -0.001199740 0.002223791 -0.001622008 5 8 0.000410112 0.005549728 0.000462570 6 8 0.000409863 -0.005549147 0.000465492 7 6 -0.005051444 -0.000002000 -0.007606552 8 1 0.002023460 0.000001246 0.002692652 9 1 0.001595088 0.000000240 0.002821272 ------------------------------------------------------------------- Cartesian Forces: Max 0.007606552 RMS 0.003205571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627785 RMS 0.001577768 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= -3.35D-03 DEPred=-2.87D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0560D-01 Trust test= 1.17D+00 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.02035 0.02374 0.02620 0.07383 Eigenvalues --- 0.08604 0.11602 0.11955 0.14064 0.16000 Eigenvalues --- 0.22513 0.24371 0.33210 0.33951 0.34687 Eigenvalues --- 0.36286 0.37570 0.38261 0.42771 0.44389 Eigenvalues --- 0.57020 RFO step: Lambda=-3.92774260D-04 EMin= 1.06146889D-02 Quartic linear search produced a step of 0.23321. Iteration 1 RMS(Cart)= 0.01339306 RMS(Int)= 0.00017965 Iteration 2 RMS(Cart)= 0.00015767 RMS(Int)= 0.00008128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03791 -0.00010 0.00489 -0.00392 0.00096 2.03887 R2 2.50611 0.00127 -0.00850 0.00971 0.00116 2.50727 R3 2.62914 -0.00158 -0.00536 -0.00007 -0.00545 2.62369 R4 2.03791 -0.00010 0.00489 -0.00392 0.00096 2.03887 R5 2.62914 -0.00158 -0.00536 -0.00007 -0.00545 2.62368 R6 2.71804 -0.00302 -0.00887 -0.00440 -0.01323 2.70481 R7 2.71804 -0.00302 -0.00887 -0.00440 -0.01323 2.70481 R8 2.06668 0.00196 -0.00138 0.00811 0.00673 2.07341 R9 2.06989 0.00206 -0.00135 0.00851 0.00716 2.07705 A1 2.33991 -0.00249 -0.01075 -0.01297 -0.02371 2.31620 A2 2.00581 0.00363 0.00915 0.01849 0.02765 2.03346 A3 1.93745 -0.00114 0.00160 -0.00553 -0.00397 1.93349 A4 2.33990 -0.00249 -0.01075 -0.01297 -0.02371 2.31620 A5 1.93746 -0.00114 0.00160 -0.00553 -0.00397 1.93349 A6 2.00581 0.00363 0.00915 0.01849 0.02765 2.03346 A7 1.83359 0.00132 -0.00465 0.00855 0.00396 1.83755 A8 1.83359 0.00132 -0.00465 0.00855 0.00396 1.83755 A9 1.88078 -0.00036 0.00605 -0.00647 -0.00052 1.88026 A10 1.90498 0.00080 0.00330 0.00655 0.00966 1.91465 A11 1.90584 0.00072 0.00353 0.00472 0.00811 1.91395 A12 1.90499 0.00080 0.00330 0.00654 0.00965 1.91464 A13 1.90584 0.00072 0.00353 0.00473 0.00812 1.91396 A14 1.95977 -0.00260 -0.01818 -0.01580 -0.03395 1.92582 D1 -0.00009 0.00000 0.00001 0.00004 0.00005 -0.00004 D2 3.13538 -0.00006 -0.00212 -0.00205 -0.00406 3.13132 D3 -3.13544 0.00006 0.00214 0.00204 0.00407 -3.13137 D4 0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00002 D5 3.11121 0.00004 0.00114 -0.00236 -0.00110 3.11011 D6 -0.03532 -0.00003 -0.00052 -0.00405 -0.00458 -0.03990 D7 0.03528 0.00003 0.00050 0.00413 0.00465 0.03993 D8 -3.11116 -0.00004 -0.00115 0.00237 0.00109 -3.11007 D9 -0.05592 -0.00005 -0.00098 -0.00637 -0.00740 -0.06332 D10 -2.12259 -0.00124 -0.00985 -0.01411 -0.02409 -2.14668 D11 2.01225 0.00101 0.00827 -0.00179 0.00658 2.01883 D12 0.05593 0.00005 0.00099 0.00634 0.00738 0.06331 D13 2.12260 0.00124 0.00986 0.01409 0.02407 2.14668 D14 -2.01224 -0.00101 -0.00827 0.00177 -0.00660 -2.01883 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.038372 0.001800 NO RMS Displacement 0.013404 0.001200 NO Predicted change in Energy=-3.373765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323001 0.743920 -2.013351 2 1 0 1.833489 1.475587 -2.637145 3 6 0 2.322987 -0.582871 -2.013060 4 1 0 1.833436 -1.314802 -2.636515 5 8 0 3.134926 -1.075249 -1.000165 6 8 0 3.134933 1.236725 -1.000657 7 6 0 3.618746 0.080884 -0.308815 8 1 0 4.715947 0.080883 -0.310877 9 1 0 3.238612 0.081103 0.722485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078925 0.000000 3 C 1.326791 2.205979 0.000000 4 H 2.205978 2.790389 1.078925 0.000000 5 O 2.234982 3.298516 1.388394 2.104496 0.000000 6 O 1.388395 2.104496 2.234983 3.298517 2.311974 7 C 2.241431 3.248609 2.241431 3.248609 1.431325 8 H 3.010685 3.957940 3.010690 3.957954 2.076388 9 H 2.960147 3.899496 2.960142 3.899481 2.077360 6 7 8 9 6 O 0.000000 7 C 1.431324 0.000000 8 H 2.076385 1.097203 0.000000 9 H 2.077362 1.099128 1.802874 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988424 0.663399 0.006509 2 1 0 -1.781193 1.395202 0.014329 3 6 0 -0.988429 -0.663392 0.006515 4 1 0 -1.781204 -1.395187 0.014373 5 8 0 0.309377 -1.155988 -0.019630 6 8 0 0.309388 1.155986 -0.019619 7 6 0 1.152549 -0.000004 0.018507 8 1 0 1.819830 -0.000001 -0.852464 9 1 0 1.738274 -0.000014 0.948565 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8842397 8.5816202 4.4937702 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 177.3386292709 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000263 0.000004 Ang= -0.03 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=7023223. 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) = -267.110231146 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000091602 0.002624087 0.000285022 2 1 0.000138514 -0.000476390 0.000190146 3 6 0.000092134 -0.002623551 0.000285321 4 1 0.000139799 0.000476483 0.000188993 5 8 0.000182269 0.000081561 -0.000156172 6 8 0.000183118 -0.000081681 -0.000158039 7 6 -0.000932500 -0.000000521 -0.001152004 8 1 0.000436890 -0.000000472 -0.000063890 9 1 -0.000331825 0.000000486 0.000580623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624087 RMS 0.000804645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917266 RMS 0.000427003 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= -3.46D-04 DEPred=-3.37D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 8.4853D-01 2.3489D-01 Trust test= 1.03D+00 RLast= 7.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.02033 0.02355 0.02606 0.07294 Eigenvalues --- 0.08790 0.11651 0.12007 0.13565 0.15999 Eigenvalues --- 0.22515 0.24964 0.32261 0.33966 0.34697 Eigenvalues --- 0.36275 0.37570 0.38344 0.42748 0.44025 Eigenvalues --- 0.58377 RFO step: Lambda=-2.06187869D-05 EMin= 1.04822224D-02 Quartic linear search produced a step of 0.05865. Iteration 1 RMS(Cart)= 0.00313488 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03887 -0.00050 0.00006 -0.00123 -0.00117 2.03770 R2 2.50727 0.00192 0.00007 0.00344 0.00351 2.51078 R3 2.62369 -0.00056 -0.00032 -0.00125 -0.00157 2.62212 R4 2.03887 -0.00050 0.00006 -0.00123 -0.00117 2.03770 R5 2.62368 -0.00056 -0.00032 -0.00125 -0.00157 2.62212 R6 2.70481 -0.00017 -0.00078 -0.00067 -0.00145 2.70337 R7 2.70481 -0.00017 -0.00078 -0.00067 -0.00144 2.70337 R8 2.07341 0.00044 0.00039 0.00108 0.00147 2.07488 R9 2.07705 0.00066 0.00042 0.00176 0.00218 2.07923 A1 2.31620 -0.00014 -0.00139 -0.00093 -0.00231 2.31388 A2 2.03346 0.00025 0.00162 0.00071 0.00233 2.03579 A3 1.93349 -0.00011 -0.00023 0.00021 -0.00003 1.93346 A4 2.31620 -0.00014 -0.00139 -0.00093 -0.00231 2.31388 A5 1.93349 -0.00011 -0.00023 0.00021 -0.00003 1.93346 A6 2.03346 0.00025 0.00162 0.00071 0.00233 2.03579 A7 1.83755 -0.00029 0.00023 -0.00197 -0.00175 1.83580 A8 1.83755 -0.00029 0.00023 -0.00197 -0.00175 1.83580 A9 1.88026 0.00079 -0.00003 0.00291 0.00287 1.88313 A10 1.91465 -0.00026 0.00057 -0.00143 -0.00086 1.91378 A11 1.91395 -0.00017 0.00048 -0.00045 0.00003 1.91398 A12 1.91464 -0.00026 0.00057 -0.00142 -0.00085 1.91379 A13 1.91396 -0.00017 0.00048 -0.00046 0.00002 1.91398 A14 1.92582 0.00010 -0.00199 0.00087 -0.00112 1.92470 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 3.13132 -0.00002 -0.00024 -0.00138 -0.00161 3.12971 D3 -3.13137 0.00002 0.00024 0.00143 0.00166 -3.12971 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D5 3.11011 -0.00004 -0.00006 -0.00383 -0.00389 3.10623 D6 -0.03990 -0.00006 -0.00027 -0.00501 -0.00527 -0.04518 D7 0.03993 0.00006 0.00027 0.00494 0.00521 0.04514 D8 -3.11007 0.00004 0.00006 0.00379 0.00385 -3.10622 D9 -0.06332 -0.00013 -0.00043 -0.00801 -0.00845 -0.07177 D10 -2.14668 -0.00013 -0.00141 -0.00721 -0.00863 -2.15531 D11 2.01883 0.00003 0.00039 -0.00710 -0.00671 2.01211 D12 0.06331 0.00013 0.00043 0.00803 0.00847 0.07178 D13 2.14668 0.00013 0.00141 0.00723 0.00864 2.15532 D14 -2.01883 -0.00003 -0.00039 0.00712 0.00673 -2.01210 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.008432 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.139895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323366 0.744849 -2.011972 2 1 0 1.831614 1.474260 -2.635574 3 6 0 2.323363 -0.583799 -2.011689 4 1 0 1.831591 -1.313474 -2.634968 5 8 0 3.138836 -1.075842 -1.002614 6 8 0 3.138866 1.237316 -1.003126 7 6 0 3.618155 0.080884 -0.310704 8 1 0 4.716133 0.080868 -0.307847 9 1 0 3.234150 0.081118 0.720393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078305 0.000000 3 C 1.328648 2.206051 0.000000 4 H 2.206050 2.787734 1.078305 0.000000 5 O 2.235780 3.298244 1.387564 2.104742 0.000000 6 O 1.387564 2.104742 2.235779 3.298243 2.313159 7 C 2.238669 3.246267 2.238669 3.246267 1.430560 8 H 3.011685 3.959837 3.011679 3.959831 2.075704 9 H 2.955652 3.894928 2.955659 3.894933 2.077594 6 7 8 9 6 O 0.000000 7 C 1.430560 0.000000 8 H 2.075707 1.097982 0.000000 9 H 2.077592 1.100282 1.803760 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987387 0.664322 0.007415 2 1 0 -1.781386 1.393864 0.016091 3 6 0 -0.987385 -0.664326 0.007402 4 1 0 -1.781381 -1.393870 0.016084 5 8 0 0.309591 -1.156579 -0.022178 6 8 0 0.309587 1.156580 -0.022187 7 6 0 1.150400 0.000002 0.020973 8 1 0 1.823191 -0.000002 -0.846735 9 1 0 1.732382 0.000008 0.954738 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9006089 8.5710105 4.4955946 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 177.3678116329 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000245 -0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110243795 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000178291 0.000045993 -0.000052707 2 1 -0.000010126 -0.000046862 0.000012329 3 6 -0.000181437 -0.000046221 -0.000050366 4 1 -0.000010020 0.000046833 0.000012268 5 8 0.000093124 0.000115303 -0.000242898 6 8 0.000092139 -0.000115226 -0.000241567 7 6 0.000490502 0.000000081 0.000550009 8 1 -0.000094561 0.000000402 0.000005506 9 1 -0.000201330 -0.000000304 0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550009 RMS 0.000175638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328954 RMS 0.000107432 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= -1.26D-05 DEPred=-1.14D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.4853D-01 6.9877D-02 Trust test= 1.11D+00 RLast= 2.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00659 0.02034 0.02353 0.02605 0.07301 Eigenvalues --- 0.09445 0.11673 0.12028 0.13353 0.15999 Eigenvalues --- 0.22513 0.27831 0.33611 0.34505 0.35473 Eigenvalues --- 0.36277 0.37570 0.38329 0.42746 0.45849 Eigenvalues --- 0.62411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.32559691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12561 -0.12561 Iteration 1 RMS(Cart)= 0.00490655 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03770 -0.00003 -0.00015 -0.00031 -0.00045 2.03725 R2 2.51078 -0.00009 0.00044 0.00055 0.00099 2.51178 R3 2.62212 0.00011 -0.00020 -0.00026 -0.00045 2.62166 R4 2.03770 -0.00003 -0.00015 -0.00031 -0.00045 2.03725 R5 2.62212 0.00011 -0.00020 -0.00026 -0.00045 2.62166 R6 2.70337 0.00015 -0.00018 -0.00012 -0.00031 2.70306 R7 2.70337 0.00015 -0.00018 -0.00012 -0.00031 2.70306 R8 2.07488 -0.00009 0.00018 0.00007 0.00026 2.07514 R9 2.07923 0.00008 0.00027 0.00082 0.00109 2.08032 A1 2.31388 0.00000 -0.00029 -0.00092 -0.00120 2.31268 A2 2.03579 0.00006 0.00029 0.00133 0.00163 2.03742 A3 1.93346 -0.00006 0.00000 -0.00043 -0.00045 1.93301 A4 2.31388 0.00000 -0.00029 -0.00092 -0.00120 2.31268 A5 1.93346 -0.00006 0.00000 -0.00044 -0.00045 1.93301 A6 2.03579 0.00006 0.00029 0.00133 0.00163 2.03742 A7 1.83580 0.00022 -0.00022 0.00042 0.00017 1.83597 A8 1.83580 0.00022 -0.00022 0.00042 0.00017 1.83597 A9 1.88313 -0.00033 0.00036 -0.00099 -0.00065 1.88248 A10 1.91378 0.00007 -0.00011 0.00032 0.00022 1.91400 A11 1.91398 0.00005 0.00000 -0.00010 -0.00009 1.91388 A12 1.91379 0.00007 -0.00011 0.00032 0.00021 1.91400 A13 1.91398 0.00005 0.00000 -0.00010 -0.00009 1.91389 A14 1.92470 0.00008 -0.00014 0.00052 0.00038 1.92509 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.12971 -0.00001 -0.00020 -0.00191 -0.00211 3.12760 D3 -3.12971 0.00001 0.00021 0.00190 0.00211 -3.12761 D4 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D5 3.10623 -0.00005 -0.00049 -0.00580 -0.00628 3.09994 D6 -0.04518 -0.00006 -0.00066 -0.00736 -0.00802 -0.05320 D7 0.04514 0.00006 0.00065 0.00742 0.00807 0.05321 D8 -3.10622 0.00005 0.00048 0.00581 0.00629 -3.09994 D9 -0.07177 -0.00008 -0.00106 -0.01173 -0.01279 -0.08456 D10 -2.15531 -0.00001 -0.00108 -0.01171 -0.01279 -2.16810 D11 2.01211 -0.00019 -0.00084 -0.01249 -0.01334 1.99877 D12 0.07178 0.00008 0.00106 0.01171 0.01277 0.08455 D13 2.15532 0.00001 0.00109 0.01169 0.01277 2.16809 D14 -2.01210 0.00019 0.00085 0.01248 0.01333 -1.99878 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.012858 0.001800 NO RMS Displacement 0.004907 0.001200 NO Predicted change in Energy=-4.696910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322927 0.745112 -2.011218 2 1 0 1.828135 1.473406 -2.633305 3 6 0 2.322912 -0.584062 -2.010926 4 1 0 1.828103 -1.312618 -2.632692 5 8 0 3.144726 -1.075437 -1.007013 6 8 0 3.144746 1.236910 -1.007516 7 6 0 3.619422 0.080883 -0.311582 8 1 0 4.717490 0.080877 -0.301043 9 1 0 3.227614 0.081110 0.717193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078064 0.000000 3 C 1.329174 2.205750 0.000000 4 H 2.205750 2.786024 1.078064 0.000000 5 O 2.235661 3.297702 1.387324 2.105370 0.000000 6 O 1.387325 2.105371 2.235661 3.297702 2.312347 7 C 2.238495 3.246263 2.238495 3.246262 1.430397 8 H 3.016594 3.965722 3.016595 3.965725 2.075823 9 H 2.950184 3.888813 2.950181 3.888809 2.077825 6 7 8 9 6 O 0.000000 7 C 1.430397 0.000000 8 H 2.075822 1.098118 0.000000 9 H 2.077826 1.100860 1.804587 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987218 0.664587 0.008716 2 1 0 -1.781898 1.393011 0.018953 3 6 0 -0.987218 -0.664587 0.008719 4 1 0 -1.781897 -1.393013 0.018960 5 8 0 0.309624 -1.156173 -0.026144 6 8 0 0.309623 1.156173 -0.026141 7 6 0 1.150287 0.000000 0.024691 8 1 0 1.831138 0.000002 -0.836881 9 1 0 1.723573 -0.000002 0.964497 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9001713 8.5732717 4.4969771 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 177.3790967236 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000428 0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110252771 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000195946 -0.000852475 -0.000034181 2 1 -0.000029982 0.000179033 -0.000010618 3 6 -0.000195475 0.000852498 -0.000035119 4 1 -0.000029842 -0.000179054 -0.000010713 5 8 0.000221104 -0.000180421 -0.000180188 6 8 0.000221389 0.000180321 -0.000180696 7 6 0.000442727 0.000000104 0.000619342 8 1 -0.000332730 -0.000000098 0.000017471 9 1 -0.000101245 0.000000090 -0.000185297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852498 RMS 0.000308033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542733 RMS 0.000148898 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.98D-06 DEPred=-4.70D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 8.4853D-01 1.0559D-01 Trust test= 1.91D+00 RLast= 3.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00023 0.02035 0.02352 0.02605 0.07340 Eigenvalues --- 0.08851 0.11668 0.12023 0.15998 0.16923 Eigenvalues --- 0.22508 0.31690 0.33647 0.34189 0.36271 Eigenvalues --- 0.36299 0.37570 0.42738 0.43884 0.45395 Eigenvalues --- 1.32382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.01452896D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.92733 -3.28113 -1.64620 Iteration 1 RMS(Cart)= 0.07730567 RMS(Int)= 0.01561613 Iteration 2 RMS(Cart)= 0.01525715 RMS(Int)= 0.00296596 Iteration 3 RMS(Cart)= 0.00017218 RMS(Int)= 0.00296128 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00296128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03725 0.00014 -0.00417 -0.00303 -0.00720 2.03005 R2 2.51178 -0.00054 0.01068 0.00611 0.01838 2.53016 R3 2.62166 0.00021 -0.00482 -0.00258 -0.00685 2.61482 R4 2.03725 0.00014 -0.00417 -0.00303 -0.00720 2.03005 R5 2.62166 0.00021 -0.00481 -0.00258 -0.00685 2.61481 R6 2.70306 0.00015 -0.00389 -0.00128 -0.00646 2.69660 R7 2.70306 0.00015 -0.00389 -0.00128 -0.00645 2.69661 R8 2.07514 -0.00033 0.00369 -0.00105 0.00264 2.07778 R9 2.08032 -0.00014 0.00897 0.00900 0.01797 2.09830 A1 2.31268 0.00008 -0.00974 -0.00874 -0.01687 2.29581 A2 2.03742 -0.00015 0.01188 0.01291 0.02635 2.06377 A3 1.93301 0.00006 -0.00227 -0.00445 -0.01047 1.92253 A4 2.31268 0.00008 -0.00974 -0.00873 -0.01686 2.29582 A5 1.93301 0.00006 -0.00227 -0.00446 -0.01050 1.92251 A6 2.03742 -0.00015 0.01188 0.01291 0.02634 2.06376 A7 1.83597 0.00004 -0.00204 0.00116 -0.01008 1.82590 A8 1.83597 0.00004 -0.00204 0.00116 -0.01006 1.82591 A9 1.88248 -0.00021 0.00151 -0.00974 -0.01716 1.86532 A10 1.91400 0.00003 -0.00034 0.00254 0.00464 1.91865 A11 1.91388 0.00004 -0.00042 -0.00099 0.00053 1.91441 A12 1.91400 0.00003 -0.00035 0.00251 0.00460 1.91860 A13 1.91389 0.00004 -0.00042 -0.00097 0.00056 1.91445 A14 1.92509 0.00007 0.00005 0.00629 0.00620 1.93129 D1 0.00000 0.00000 0.00014 0.00022 0.00036 0.00036 D2 3.12760 -0.00002 -0.01305 -0.02578 -0.03805 3.08955 D3 -3.12761 0.00002 0.01311 0.02578 0.03811 -3.08949 D4 -0.00001 0.00000 -0.00008 -0.00022 -0.00030 -0.00031 D5 3.09994 -0.00006 -0.03736 -0.07858 -0.11495 2.98499 D6 -0.05320 -0.00008 -0.04820 -0.09985 -0.14736 -0.20056 D7 0.05321 0.00008 0.04833 0.10019 0.14783 0.20103 D8 -3.09994 0.00006 0.03730 0.07856 0.11486 -2.98508 D9 -0.08456 -0.00011 -0.07693 -0.15883 -0.23526 -0.31982 D10 -2.16810 -0.00004 -0.07721 -0.15755 -0.23329 -2.40139 D11 1.99877 -0.00017 -0.07678 -0.16632 -0.24430 1.75447 D12 0.08455 0.00011 0.07688 0.15871 0.23509 0.31965 D13 2.16809 0.00004 0.07717 0.15745 0.23315 2.40125 D14 -1.99878 0.00017 0.07674 0.16622 0.24416 -1.75462 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.226572 0.001800 NO RMS Displacement 0.090318 0.001200 NO Predicted change in Energy=-5.811550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318738 0.749981 -1.993169 2 1 0 1.770922 1.462247 -2.581898 3 6 0 2.318597 -0.588920 -1.992753 4 1 0 1.770845 -1.301442 -2.581231 5 8 0 3.251944 -1.065432 -1.089190 6 8 0 3.251902 1.226890 -1.089624 7 6 0 3.638140 0.080876 -0.332158 8 1 0 4.727271 0.080952 -0.181407 9 1 0 3.107717 0.081028 0.643330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 C 1.338902 2.203254 0.000000 4 H 2.203257 2.763689 1.074256 0.000000 5 O 2.232437 3.287973 1.383700 2.115547 0.000000 6 O 1.383702 2.115556 2.232458 3.287991 2.292322 7 C 2.224294 3.233577 2.224274 3.233562 1.426978 8 H 3.087250 4.050967 3.087299 4.051003 2.077224 9 H 2.832157 3.754581 2.832044 3.754496 2.082498 6 7 8 9 6 O 0.000000 7 C 1.426984 0.000000 8 H 2.077196 1.099515 0.000000 9 H 2.082526 1.110371 1.817455 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980384 0.669461 0.032199 2 1 0 -1.783475 1.381861 0.071667 3 6 0 -0.980390 -0.669441 0.032371 4 1 0 -1.783496 -1.381828 0.071736 5 8 0 0.311948 -1.146157 -0.098888 6 8 0 0.311989 1.146165 -0.098787 7 6 0 1.139865 -0.000023 0.093976 8 1 0 1.957137 0.000023 -0.641552 9 1 0 1.543784 -0.000098 1.128274 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9301313 8.5985944 4.5498197 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 177.7502101271 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= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000004 0.008092 0.000007 Ang= -0.93 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=7023223. 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) = -267.110166549 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.000555279 -0.015225886 -0.000248860 2 1 -0.000575348 0.003614193 -0.000614276 3 6 -0.000520239 0.015229261 -0.000293991 4 1 -0.000577691 -0.003613122 -0.000612435 5 8 0.002172559 -0.004679793 0.002625747 6 8 0.002177423 0.004677674 0.002600908 7 6 0.000395631 -0.000001873 0.000856530 8 1 -0.003843308 -0.000004326 -0.000911103 9 1 0.001326253 0.000003872 -0.003402520 ------------------------------------------------------------------- Cartesian Forces: Max 0.015229261 RMS 0.004669636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007890904 RMS 0.002189314 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 8.62D-05 DEPred=-5.81D-05 R=-1.48D+00 Trust test=-1.48D+00 RLast= 6.44D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51417. Iteration 1 RMS(Cart)= 0.04684708 RMS(Int)= 0.00175164 Iteration 2 RMS(Cart)= 0.00196145 RMS(Int)= 0.00072645 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00072645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00303 0.00370 0.00000 0.00370 2.03375 R2 2.53016 -0.00789 -0.00945 0.00000 -0.00984 2.52032 R3 2.61482 0.00261 0.00352 0.00000 0.00338 2.61820 R4 2.03005 0.00303 0.00370 0.00000 0.00370 2.03375 R5 2.61481 0.00262 0.00352 0.00000 0.00339 2.61820 R6 2.69660 -0.00044 0.00332 0.00000 0.00364 2.70024 R7 2.69661 -0.00043 0.00332 0.00000 0.00363 2.70024 R8 2.07778 -0.00393 -0.00136 0.00000 -0.00136 2.07642 R9 2.09830 -0.00362 -0.00924 0.00000 -0.00924 2.08906 A1 2.29581 0.00127 0.00867 0.00000 0.00828 2.30409 A2 2.06377 -0.00310 -0.01355 0.00000 -0.01393 2.04984 A3 1.92253 0.00184 0.00538 0.00000 0.00631 1.92884 A4 2.29582 0.00126 0.00867 0.00000 0.00828 2.30410 A5 1.92251 0.00184 0.00540 0.00000 0.00632 1.92883 A6 2.06376 -0.00310 -0.01354 0.00000 -0.01393 2.04983 A7 1.82590 -0.00296 0.00518 0.00000 0.00745 1.83334 A8 1.82591 -0.00296 0.00517 0.00000 0.00744 1.83335 A9 1.86532 0.00228 0.00882 0.00000 0.01101 1.87633 A10 1.91865 -0.00061 -0.00239 0.00000 -0.00295 1.91570 A11 1.91441 -0.00073 -0.00027 0.00000 -0.00078 1.91363 A12 1.91860 -0.00060 -0.00236 0.00000 -0.00292 1.91568 A13 1.91445 -0.00074 -0.00029 0.00000 -0.00080 1.91365 A14 1.93129 0.00045 -0.00319 0.00000 -0.00315 1.92814 D1 0.00036 -0.00001 -0.00018 0.00000 -0.00018 0.00017 D2 3.08955 0.00014 0.01957 0.00000 0.01940 3.10894 D3 -3.08949 -0.00013 -0.01960 0.00000 -0.01943 -3.10892 D4 -0.00031 0.00001 0.00015 0.00000 0.00015 -0.00015 D5 2.98499 0.00000 0.05910 0.00000 0.05889 3.04388 D6 -0.20056 0.00023 0.07577 0.00000 0.07564 -0.12492 D7 0.20103 -0.00025 -0.07601 0.00000 -0.07588 0.12515 D8 -2.98508 0.00000 -0.05906 0.00000 -0.05884 -3.04392 D9 -0.31982 0.00010 0.12097 0.00000 0.12093 -0.19889 D10 -2.40139 -0.00017 0.11995 0.00000 0.11961 -2.28178 D11 1.75447 0.00014 0.12561 0.00000 0.12593 1.88040 D12 0.31965 -0.00010 -0.12088 0.00000 -0.12084 0.19881 D13 2.40125 0.00017 -0.11988 0.00000 -0.11954 2.28171 D14 -1.75462 -0.00014 -0.12554 0.00000 -0.12585 -1.88047 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.116479 0.001800 NO RMS Displacement 0.046705 0.001200 NO Predicted change in Energy=-1.352001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320040 0.747374 -2.003347 2 1 0 1.799143 1.467581 -2.610147 3 6 0 2.319961 -0.586320 -2.002999 4 1 0 1.799087 -1.306786 -2.609510 5 8 0 3.197030 -1.071645 -1.046549 6 8 0 3.197018 1.233106 -1.047021 7 6 0 3.629234 0.080880 -0.320842 8 1 0 4.725208 0.080916 -0.242129 9 1 0 3.169355 0.081073 0.684443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076214 0.000000 3 C 1.333693 2.204175 0.000000 4 H 2.204177 2.774366 1.076214 0.000000 5 O 2.234592 3.293417 1.385491 2.110067 0.000000 6 O 1.385492 2.110070 2.234599 3.293423 2.304751 7 C 2.233613 3.242389 2.233607 3.242384 1.428903 8 H 3.054650 4.011509 3.054681 4.011532 2.076250 9 H 2.896465 3.828082 2.896416 3.828043 2.079870 6 7 8 9 6 O 0.000000 7 C 1.428905 0.000000 8 H 2.076236 1.098797 0.000000 9 H 2.079883 1.105481 1.810860 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984647 0.666851 0.020265 2 1 0 -1.783869 1.387191 0.044602 3 6 0 -0.984651 -0.666842 0.020350 4 1 0 -1.783880 -1.387176 0.044640 5 8 0 0.310394 -1.152375 -0.061510 6 8 0 0.310411 1.152376 -0.061460 7 6 0 1.146758 -0.000009 0.058125 8 1 0 1.896352 0.000017 -0.745283 9 1 0 1.640199 -0.000045 1.047369 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9100435 8.5845323 4.5157599 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 177.5173908171 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000002 0.003853 0.000003 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000002 -0.004261 -0.000004 Ang= 0.49 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110303504 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000424214 -0.007858496 -0.000044658 2 1 -0.000258767 0.001854867 -0.000273484 3 6 -0.000405679 0.007859645 -0.000064965 4 1 -0.000259814 -0.001854507 -0.000272510 5 8 0.001264236 -0.002223014 0.000688823 6 8 0.001268652 0.002222155 0.000678491 7 6 0.000349890 -0.000000270 0.001108434 8 1 -0.002112264 -0.000002223 -0.000145371 9 1 0.000577960 0.000001843 -0.001674762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007859645 RMS 0.002388546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239735 RMS 0.001103967 Search for a local minimum. Step number 7 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 3 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.02043 0.02346 0.02600 0.07438 Eigenvalues --- 0.10199 0.11620 0.11968 0.15992 0.17275 Eigenvalues --- 0.22428 0.31514 0.33649 0.35159 0.36191 Eigenvalues --- 0.36509 0.37570 0.42622 0.44072 0.45770 Eigenvalues --- 1.33560 RFO step: Lambda=-6.00909808D-05 EMin= 5.31560204D-04 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.02543200 RMS(Int)= 0.00052609 Iteration 2 RMS(Cart)= 0.00058464 RMS(Int)= 0.00021743 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03375 0.00152 0.00001 -0.00071 -0.00071 2.03305 R2 2.52032 -0.00424 -0.00001 0.00207 0.00217 2.52249 R3 2.61820 0.00127 0.00001 -0.00044 -0.00039 2.61781 R4 2.03375 0.00152 0.00001 -0.00071 -0.00071 2.03304 R5 2.61820 0.00127 0.00001 -0.00044 -0.00039 2.61781 R6 2.70024 0.00001 0.00000 -0.00068 -0.00077 2.69947 R7 2.70024 0.00001 0.00000 -0.00067 -0.00076 2.69948 R8 2.07642 -0.00212 0.00000 -0.00200 -0.00200 2.07442 R9 2.08906 -0.00176 -0.00001 0.00271 0.00270 2.09175 A1 2.30409 0.00069 0.00001 -0.00108 -0.00094 2.30315 A2 2.04984 -0.00160 -0.00002 0.00244 0.00254 2.05238 A3 1.92884 0.00090 0.00001 -0.00160 -0.00187 1.92697 A4 2.30410 0.00069 0.00001 -0.00108 -0.00094 2.30315 A5 1.92883 0.00090 0.00001 -0.00161 -0.00187 1.92696 A6 2.04983 -0.00159 -0.00002 0.00244 0.00254 2.05237 A7 1.83334 -0.00126 0.00000 -0.00468 -0.00536 1.82799 A8 1.83335 -0.00126 0.00000 -0.00468 -0.00535 1.82800 A9 1.87633 0.00067 0.00001 -0.00313 -0.00379 1.87255 A10 1.91570 -0.00023 0.00000 0.00025 0.00042 1.91611 A11 1.91363 -0.00014 0.00000 -0.00224 -0.00210 1.91153 A12 1.91568 -0.00022 0.00000 0.00023 0.00040 1.91608 A13 1.91365 -0.00015 0.00000 -0.00224 -0.00209 1.91155 A14 1.92814 0.00009 0.00000 0.00683 0.00682 1.93496 D1 0.00017 0.00000 0.00000 0.00008 0.00008 0.00025 D2 3.10894 -0.00003 0.00003 -0.00944 -0.00937 3.09957 D3 -3.10892 0.00003 -0.00003 0.00945 0.00938 -3.09954 D4 -0.00015 0.00001 0.00000 -0.00007 -0.00007 -0.00022 D5 3.04388 -0.00012 0.00009 -0.03253 -0.03239 3.01149 D6 -0.12492 -0.00011 0.00012 -0.04044 -0.04026 -0.16517 D7 0.12515 0.00010 -0.00012 0.04055 0.04036 0.16551 D8 -3.04392 0.00012 -0.00009 0.03252 0.03238 -3.01154 D9 -0.19889 -0.00019 0.00019 -0.06463 -0.06443 -0.26332 D10 -2.28178 -0.00019 0.00019 -0.06321 -0.06292 -2.34470 D11 1.88040 -0.00006 0.00019 -0.07040 -0.07030 1.81010 D12 0.19881 0.00019 -0.00019 0.06460 0.06439 0.26320 D13 2.28171 0.00019 -0.00019 0.06318 0.06289 2.34460 D14 -1.88047 0.00006 -0.00019 0.07037 0.07026 -1.81021 Item Value Threshold Converged? Maximum Force 0.004240 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.067948 0.001800 NO RMS Displacement 0.025542 0.001200 NO Predicted change in Energy=-2.900102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319449 0.747950 -1.997959 2 1 0 1.784788 1.467157 -2.593202 3 6 0 2.319344 -0.586893 -1.997583 4 1 0 1.784720 -1.306354 -2.592551 5 8 0 3.226927 -1.069721 -1.069043 6 8 0 3.226900 1.231177 -1.069499 7 6 0 3.634463 0.080877 -0.326989 8 1 0 4.726086 0.080935 -0.211288 9 1 0 3.133399 0.081052 0.660015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.334844 2.204458 0.000000 4 H 2.204459 2.773510 1.075841 0.000000 5 O 2.233904 3.292198 1.385285 2.111168 0.000000 6 O 1.385284 2.111171 2.233915 3.292207 2.300897 7 C 2.228540 3.237096 2.228528 3.237086 1.428498 8 H 3.070668 4.030677 3.070708 4.030709 2.075386 9 H 2.858687 3.784634 2.858612 3.784575 2.079103 6 7 8 9 6 O 0.000000 7 C 1.428502 0.000000 8 H 2.075366 1.097737 0.000000 9 H 2.079122 1.106907 1.815440 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982481 0.667423 0.026462 2 1 0 -1.781796 1.386757 0.059459 3 6 0 -0.982478 -0.667420 0.026585 4 1 0 -1.781796 -1.386753 0.059515 5 8 0 0.311362 -1.150445 -0.081481 6 8 0 0.311374 1.150452 -0.081409 7 6 0 1.143157 -0.000009 0.077318 8 1 0 1.927799 0.000033 -0.690383 9 1 0 1.584709 -0.000057 1.092343 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9270104 8.5812796 4.5312251 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 177.6164879369 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 0.002363 -0.000001 Ang= -0.27 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=7023223. 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) = -267.110349743 A.U. after 11 cycles NFock= 11 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 -0.000524774 -0.009047087 -0.000130625 2 1 -0.000365696 0.002130824 -0.000410285 3 6 -0.000499132 0.009048821 -0.000160304 4 1 -0.000367164 -0.002130504 -0.000409110 5 8 0.001648582 -0.002519905 0.001212449 6 8 0.001654290 0.002518887 0.001197110 7 6 -0.000392431 -0.000000563 0.000530328 8 1 -0.002303239 -0.000003223 -0.000027010 9 1 0.001149564 0.000002750 -0.001802552 ------------------------------------------------------------------- Cartesian Forces: Max 0.009048821 RMS 0.002757789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004832408 RMS 0.001282572 Search for a local minimum. Step number 8 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 2 3 4 6 5 7 8 DE= -4.62D-05 DEPred=-2.90D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.2426D-01 5.3481D-01 Trust test= 1.59D+00 RLast= 1.78D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.02052 0.02346 0.02600 0.07491 Eigenvalues --- 0.07887 0.11582 0.11922 0.15354 0.15986 Eigenvalues --- 0.22352 0.30280 0.33664 0.33849 0.36122 Eigenvalues --- 0.36462 0.37570 0.42522 0.43083 0.45425 Eigenvalues --- 0.87237 RFO step: Lambda=-1.30924975D-04 EMin= 9.94960435D-04 Quartic linear search produced a step of 0.38447. Iteration 1 RMS(Cart)= 0.01726204 RMS(Int)= 0.00027845 Iteration 2 RMS(Cart)= 0.00025817 RMS(Int)= 0.00016753 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00183 -0.00027 0.00214 0.00187 2.03491 R2 2.52249 -0.00483 0.00084 -0.00480 -0.00388 2.51861 R3 2.61781 0.00167 -0.00015 0.00338 0.00326 2.62107 R4 2.03304 0.00183 -0.00027 0.00214 0.00187 2.03491 R5 2.61781 0.00168 -0.00015 0.00339 0.00327 2.62108 R6 2.69947 -0.00021 -0.00029 0.00243 0.00206 2.70153 R7 2.69948 -0.00021 -0.00029 0.00243 0.00207 2.70155 R8 2.07442 -0.00229 -0.00077 -0.00559 -0.00636 2.06806 R9 2.09175 -0.00213 0.00104 -0.00389 -0.00285 2.08890 A1 2.30315 0.00074 -0.00036 0.00749 0.00723 2.31038 A2 2.05238 -0.00174 0.00098 -0.00932 -0.00824 2.04413 A3 1.92697 0.00100 -0.00072 0.00181 0.00087 1.92784 A4 2.30315 0.00073 -0.00036 0.00749 0.00723 2.31038 A5 1.92696 0.00100 -0.00072 0.00181 0.00088 1.92783 A6 2.05237 -0.00174 0.00098 -0.00931 -0.00824 2.04413 A7 1.82799 -0.00153 -0.00206 -0.00497 -0.00755 1.82044 A8 1.82800 -0.00153 -0.00206 -0.00497 -0.00755 1.82045 A9 1.87255 0.00099 -0.00146 0.00157 -0.00040 1.87215 A10 1.91611 -0.00027 0.00016 -0.00220 -0.00191 1.91421 A11 1.91153 -0.00011 -0.00081 -0.00380 -0.00451 1.90702 A12 1.91608 -0.00026 0.00015 -0.00219 -0.00190 1.91418 A13 1.91155 -0.00012 -0.00081 -0.00382 -0.00452 1.90703 A14 1.93496 -0.00020 0.00262 0.01010 0.01272 1.94768 D1 0.00025 0.00000 0.00003 -0.00005 -0.00003 0.00022 D2 3.09957 -0.00002 -0.00360 -0.00065 -0.00423 3.09534 D3 -3.09954 0.00003 0.00361 0.00067 0.00426 -3.09528 D4 -0.00022 0.00001 -0.00003 0.00008 0.00005 -0.00016 D5 3.01149 -0.00010 -0.01245 -0.00889 -0.02131 2.99018 D6 -0.16517 -0.00007 -0.01548 -0.00909 -0.02449 -0.18966 D7 0.16551 0.00005 0.01552 0.00896 0.02440 0.18991 D8 -3.01154 0.00009 0.01245 0.00888 0.02129 -2.99025 D9 -0.26332 -0.00018 -0.02477 -0.01466 -0.03942 -0.30274 D10 -2.34470 -0.00029 -0.02419 -0.01173 -0.03584 -2.38054 D11 1.81010 0.00020 -0.02703 -0.02041 -0.04750 1.76260 D12 0.26320 0.00018 0.02476 0.01471 0.03945 0.30264 D13 2.34460 0.00029 0.02418 0.01177 0.03587 2.38047 D14 -1.81021 -0.00020 0.02701 0.02045 0.04752 -1.76269 Item Value Threshold Converged? Maximum Force 0.004832 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.049793 0.001800 NO RMS Displacement 0.017348 0.001200 NO Predicted change in Energy=-7.501364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319467 0.746923 -1.994385 2 1 0 1.778748 1.472565 -2.578021 3 6 0 2.319381 -0.585868 -1.994025 4 1 0 1.778699 -1.311753 -2.577390 5 8 0 3.245874 -1.070439 -1.082646 6 8 0 3.245864 1.231883 -1.083124 7 6 0 3.637485 0.080875 -0.331087 8 1 0 4.723507 0.080927 -0.196152 9 1 0 3.107049 0.081066 0.638728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076830 0.000000 3 C 1.332791 2.206917 0.000000 4 H 2.206915 2.784319 1.076830 0.000000 5 O 2.234347 3.294765 1.387014 2.108339 0.000000 6 O 1.387009 2.108334 2.234352 3.294767 2.302323 7 C 2.224264 3.231163 2.224254 3.231157 1.429589 8 H 3.075159 4.035042 3.075189 4.035065 2.072418 9 H 2.827886 3.748083 2.827828 3.748050 2.075661 6 7 8 9 6 O 0.000000 7 C 1.429597 0.000000 8 H 2.072402 1.094373 0.000000 9 H 2.075674 1.105398 1.819330 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981127 0.666384 0.029936 2 1 0 -1.775682 1.392140 0.068985 3 6 0 -0.981107 -0.666407 0.030030 4 1 0 -1.775650 -1.392179 0.069004 5 8 0 0.312534 -1.151155 -0.093755 6 8 0 0.312508 1.151168 -0.093704 7 6 0 1.140129 0.000007 0.089649 8 1 0 1.941692 0.000052 -0.655435 9 1 0 1.541935 -0.000019 1.119433 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9485549 8.5577134 4.5393121 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 177.6308883978 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001657 -0.000007 Ang= 0.19 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=7023223. 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) = -267.110437990 A.U. after 11 cycles NFock= 11 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 -0.000323196 -0.004669738 -0.000056948 2 1 -0.000413795 0.001006434 -0.000483176 3 6 -0.000303217 0.004670658 -0.000078696 4 1 -0.000415549 -0.001006905 -0.000481574 5 8 0.001320047 -0.000679426 0.001084870 6 8 0.001325492 0.000678898 0.001075988 7 6 -0.001856128 0.000000613 -0.001426218 8 1 -0.000895185 -0.000002436 0.000852627 9 1 0.001561531 0.000001903 -0.000486873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670658 RMS 0.001528775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745531 RMS 0.000734621 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -8.82D-05 DEPred=-7.50D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 7.1352D-01 3.4206D-01 Trust test= 1.18D+00 RLast= 1.14D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.02060 0.02357 0.02604 0.07569 Eigenvalues --- 0.10863 0.11559 0.11889 0.14121 0.15983 Eigenvalues --- 0.22294 0.28833 0.33654 0.33942 0.35806 Eigenvalues --- 0.36079 0.37570 0.39158 0.42456 0.45764 Eigenvalues --- 0.58613 RFO step: Lambda=-4.42030184D-05 EMin= 1.58280205D-03 Quartic linear search produced a step of 0.27048. Iteration 1 RMS(Cart)= 0.00250140 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00002406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00115 0.00051 0.00182 0.00233 2.03725 R2 2.51861 -0.00275 -0.00105 -0.00304 -0.00408 2.51453 R3 2.62107 0.00117 0.00088 0.00200 0.00288 2.62395 R4 2.03491 0.00115 0.00051 0.00183 0.00233 2.03724 R5 2.62108 0.00117 0.00088 0.00200 0.00288 2.62396 R6 2.70153 -0.00063 0.00056 -0.00147 -0.00092 2.70061 R7 2.70155 -0.00063 0.00056 -0.00147 -0.00092 2.70063 R8 2.06806 -0.00078 -0.00172 -0.00041 -0.00213 2.06594 R9 2.08890 -0.00118 -0.00077 -0.00218 -0.00295 2.08595 A1 2.31038 0.00015 0.00196 0.00020 0.00217 2.31256 A2 2.04413 -0.00049 -0.00223 -0.00078 -0.00300 2.04114 A3 1.92784 0.00034 0.00024 0.00058 0.00078 1.92863 A4 2.31038 0.00015 0.00195 0.00021 0.00218 2.31256 A5 1.92783 0.00035 0.00024 0.00058 0.00079 1.92862 A6 2.04413 -0.00049 -0.00223 -0.00078 -0.00299 2.04114 A7 1.82044 -0.00062 -0.00204 -0.00075 -0.00287 1.81757 A8 1.82045 -0.00062 -0.00204 -0.00076 -0.00288 1.81757 A9 1.87215 0.00049 -0.00011 0.00223 0.00205 1.87420 A10 1.91421 0.00003 -0.00052 0.00070 0.00020 1.91441 A11 1.90702 0.00028 -0.00122 0.00278 0.00157 1.90859 A12 1.91418 0.00003 -0.00051 0.00072 0.00022 1.91440 A13 1.90703 0.00027 -0.00122 0.00277 0.00156 1.90859 A14 1.94768 -0.00103 0.00344 -0.00875 -0.00531 1.94237 D1 0.00022 0.00000 -0.00001 -0.00009 -0.00010 0.00012 D2 3.09534 -0.00005 -0.00114 0.00013 -0.00101 3.09433 D3 -3.09528 0.00005 0.00115 -0.00012 0.00103 -3.09425 D4 -0.00016 0.00001 0.00001 0.00011 0.00012 -0.00004 D5 2.99018 -0.00004 -0.00576 0.00314 -0.00262 2.98756 D6 -0.18966 -0.00007 -0.00662 0.00319 -0.00342 -0.19308 D7 0.18991 0.00006 0.00660 -0.00335 0.00323 0.19315 D8 -2.99025 0.00004 0.00576 -0.00314 0.00262 -2.98763 D9 -0.30274 -0.00017 -0.01066 0.00494 -0.00573 -0.30846 D10 -2.38054 -0.00050 -0.00970 0.00239 -0.00730 -2.38784 D11 1.76260 0.00058 -0.01285 0.01100 -0.00185 1.76075 D12 0.30264 0.00017 0.01067 -0.00488 0.00579 0.30844 D13 2.38047 0.00050 0.00970 -0.00234 0.00735 2.38782 D14 -1.76269 -0.00058 0.01285 -0.01095 0.00191 -1.76078 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.002504 0.001200 NO Predicted change in Energy=-2.635961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319054 0.745842 -1.994225 2 1 0 1.777866 1.474047 -2.576508 3 6 0 2.319013 -0.584788 -1.993909 4 1 0 1.777851 -1.313236 -2.575914 5 8 0 3.248598 -1.070918 -1.084188 6 8 0 3.248623 1.232354 -1.084701 7 6 0 3.636771 0.080876 -0.332507 8 1 0 4.720978 0.080903 -0.192216 9 1 0 3.107321 0.081099 0.636066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078064 0.000000 3 C 1.330630 2.207049 0.000000 4 H 2.207049 2.787283 1.078063 0.000000 5 O 2.234465 3.296501 1.388540 2.108805 0.000000 6 O 1.388534 2.108798 2.234467 3.296500 2.303272 7 C 2.222580 3.229860 2.222579 3.229862 1.429103 8 H 3.075487 4.035791 3.075497 4.035794 2.071282 9 H 2.825185 3.745448 2.825173 3.745460 2.075181 6 7 8 9 6 O 0.000000 7 C 1.429110 0.000000 8 H 2.071279 1.093246 0.000000 9 H 2.075184 1.103835 1.813820 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981263 0.665305 0.030594 2 1 0 -1.775117 1.393625 0.070186 3 6 0 -0.981251 -0.665325 0.030623 4 1 0 -1.775096 -1.393658 0.070148 5 8 0 0.313218 -1.151632 -0.095476 6 8 0 0.313191 1.151640 -0.095468 7 6 0 1.138536 0.000008 0.091360 8 1 0 1.943677 0.000027 -0.648191 9 1 0 1.539130 0.000011 1.119939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519241 8.5554440 4.5401032 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 177.6362799135 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000179 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110472174 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000229606 -0.000997338 -0.000127575 2 1 -0.000093520 0.000212986 -0.000114141 3 6 -0.000221085 0.000997391 -0.000132743 4 1 -0.000095234 -0.000213405 -0.000112226 5 8 0.000502463 0.000089825 0.000436917 6 8 0.000505273 -0.000090856 0.000437934 7 6 -0.000891726 0.000001789 -0.001109437 8 1 -0.000044658 -0.000000687 0.000567939 9 1 0.000568093 0.000000293 0.000153332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109437 RMS 0.000465988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619756 RMS 0.000224931 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -3.42D-05 DEPred=-2.64D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 7.1352D-01 5.6951D-02 Trust test= 1.30D+00 RLast= 1.90D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00161 0.02062 0.02360 0.02606 0.07579 Eigenvalues --- 0.10676 0.11582 0.11907 0.12820 0.15983 Eigenvalues --- 0.22285 0.30326 0.33606 0.33822 0.34928 Eigenvalues --- 0.36076 0.37570 0.38487 0.42445 0.45929 Eigenvalues --- 0.55624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.25969460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43041 -0.43041 Iteration 1 RMS(Cart)= 0.00537604 RMS(Int)= 0.00002591 Iteration 2 RMS(Cart)= 0.00002800 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03725 0.00025 0.00100 -0.00022 0.00078 2.03802 R2 2.51453 -0.00062 -0.00176 0.00072 -0.00103 2.51350 R3 2.62395 0.00043 0.00124 0.00033 0.00157 2.62552 R4 2.03724 0.00025 0.00100 -0.00022 0.00078 2.03802 R5 2.62396 0.00043 0.00124 0.00032 0.00157 2.62553 R6 2.70061 -0.00036 -0.00040 -0.00121 -0.00161 2.69900 R7 2.70063 -0.00036 -0.00040 -0.00122 -0.00161 2.69901 R8 2.06594 0.00003 -0.00092 0.00057 -0.00035 2.06559 R9 2.08595 -0.00014 -0.00127 0.00111 -0.00016 2.08578 A1 2.31256 0.00007 0.00094 -0.00026 0.00068 2.31324 A2 2.04114 -0.00005 -0.00129 0.00100 -0.00029 2.04085 A3 1.92863 -0.00002 0.00034 -0.00079 -0.00047 1.92816 A4 2.31256 0.00007 0.00094 -0.00026 0.00068 2.31324 A5 1.92862 -0.00002 0.00034 -0.00079 -0.00047 1.92815 A6 2.04114 -0.00005 -0.00129 0.00099 -0.00029 2.04085 A7 1.81757 -0.00003 -0.00123 -0.00096 -0.00222 1.81535 A8 1.81757 -0.00003 -0.00124 -0.00096 -0.00223 1.81535 A9 1.87420 0.00009 0.00088 -0.00062 0.00023 1.87443 A10 1.91441 0.00009 0.00009 0.00129 0.00138 1.91579 A11 1.90859 0.00016 0.00068 0.00032 0.00100 1.90959 A12 1.91440 0.00010 0.00009 0.00129 0.00139 1.91579 A13 1.90859 0.00015 0.00067 0.00032 0.00100 1.90959 A14 1.94237 -0.00056 -0.00228 -0.00254 -0.00482 1.93755 D1 0.00012 0.00000 -0.00004 -0.00002 -0.00006 0.00006 D2 3.09433 -0.00002 -0.00043 -0.00163 -0.00206 3.09227 D3 -3.09425 0.00002 0.00044 0.00158 0.00202 -3.09223 D4 -0.00004 0.00000 0.00005 -0.00003 0.00002 -0.00002 D5 2.98756 -0.00001 -0.00113 -0.00534 -0.00646 2.98111 D6 -0.19308 -0.00003 -0.00147 -0.00669 -0.00815 -0.20123 D7 0.19315 0.00002 0.00139 0.00673 0.00812 0.20126 D8 -2.98763 0.00001 0.00113 0.00538 0.00650 -2.98114 D9 -0.30846 -0.00006 -0.00247 -0.01090 -0.01337 -0.32184 D10 -2.38784 -0.00028 -0.00314 -0.01281 -0.01595 -2.40379 D11 1.76075 0.00026 -0.00080 -0.01070 -0.01150 1.74925 D12 0.30844 0.00006 0.00249 0.01089 0.01338 0.32182 D13 2.38782 0.00028 0.00316 0.01279 0.01596 2.40378 D14 -1.76078 -0.00026 0.00082 0.01068 0.01151 -1.74927 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.016272 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-6.277640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318577 0.745570 -1.993412 2 1 0 1.774859 1.474595 -2.573071 3 6 0 2.318550 -0.584514 -1.993108 4 1 0 1.774837 -1.313783 -2.572465 5 8 0 3.254871 -1.070327 -1.088877 6 8 0 3.254893 1.231762 -1.089384 7 6 0 3.637183 0.080877 -0.334910 8 1 0 4.719721 0.080903 -0.183605 9 1 0 3.102583 0.081097 0.630732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078476 0.000000 3 C 1.330084 2.207235 0.000000 4 H 2.207236 2.788378 1.078476 0.000000 5 O 2.234348 3.296953 1.389369 2.109693 0.000000 6 O 1.389365 2.109691 2.234350 3.296953 2.302090 7 C 2.220623 3.228012 2.220622 3.228012 1.428251 8 H 3.079395 4.040314 3.079401 4.040315 2.071385 9 H 2.818212 3.737518 2.818206 3.737522 2.075096 6 7 8 9 6 O 0.000000 7 C 1.428256 0.000000 8 H 2.071385 1.093061 0.000000 9 H 2.075098 1.103749 1.810603 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981070 0.665036 0.031925 2 1 0 -1.774647 1.394177 0.073158 3 6 0 -0.981062 -0.665049 0.031940 4 1 0 -1.774630 -1.394201 0.073142 5 8 0 0.313871 -1.151042 -0.099614 6 8 0 0.313854 1.151048 -0.099609 7 6 0 1.136687 0.000005 0.095229 8 1 0 1.951005 0.000016 -0.633927 9 1 0 1.529150 0.000008 1.126846 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9547260 8.5576453 4.5442198 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 177.6663240825 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000506 0.000002 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110478542 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000071730 0.000116117 -0.000091559 2 1 0.000032359 -0.000023419 0.000028789 3 6 -0.000067067 -0.000116289 -0.000093562 4 1 0.000031401 0.000023394 0.000029457 5 8 0.000058406 0.000146649 0.000121681 6 8 0.000060107 -0.000147464 0.000122263 7 6 -0.000212997 0.000001164 -0.000371797 8 1 0.000114346 -0.000000289 0.000100405 9 1 0.000055176 0.000000137 0.000154324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371797 RMS 0.000117420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131607 RMS 0.000057423 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -6.37D-06 DEPred=-6.28D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 7.1352D-01 1.1262D-01 Trust test= 1.01D+00 RLast= 3.75D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00206 0.02065 0.02361 0.02606 0.07555 Eigenvalues --- 0.08644 0.11591 0.11912 0.12086 0.15981 Eigenvalues --- 0.22264 0.29798 0.32260 0.33755 0.34751 Eigenvalues --- 0.36059 0.37570 0.38929 0.42417 0.45308 Eigenvalues --- 0.55450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.75106674D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92405 0.14124 -0.06529 Iteration 1 RMS(Cart)= 0.00249394 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03802 -0.00005 0.00009 -0.00011 -0.00001 2.03801 R2 2.51350 0.00006 -0.00019 0.00001 -0.00018 2.51332 R3 2.62552 0.00006 0.00007 0.00006 0.00013 2.62565 R4 2.03802 -0.00005 0.00009 -0.00011 -0.00001 2.03801 R5 2.62553 0.00006 0.00007 0.00005 0.00012 2.62565 R6 2.69900 -0.00013 0.00006 -0.00038 -0.00032 2.69868 R7 2.69901 -0.00013 0.00006 -0.00038 -0.00032 2.69869 R8 2.06559 0.00013 -0.00011 0.00061 0.00050 2.06609 R9 2.08578 0.00011 -0.00018 0.00024 0.00005 2.08584 A1 2.31324 0.00004 0.00009 0.00009 0.00019 2.31342 A2 2.04085 0.00002 -0.00017 -0.00005 -0.00023 2.04062 A3 1.92816 -0.00006 0.00009 -0.00002 0.00007 1.92823 A4 2.31324 0.00004 0.00009 0.00009 0.00019 2.31343 A5 1.92815 -0.00006 0.00009 -0.00001 0.00007 1.92822 A6 2.04085 0.00002 -0.00017 -0.00005 -0.00023 2.04062 A7 1.81535 0.00007 -0.00002 0.00087 0.00084 1.81619 A8 1.81535 0.00007 -0.00002 0.00087 0.00084 1.81619 A9 1.87443 0.00000 0.00012 0.00037 0.00048 1.87490 A10 1.91579 0.00002 -0.00009 0.00018 0.00009 1.91588 A11 1.90959 0.00004 0.00003 0.00055 0.00058 1.91017 A12 1.91579 0.00002 -0.00009 0.00018 0.00009 1.91588 A13 1.90959 0.00004 0.00003 0.00055 0.00058 1.91017 A14 1.93755 -0.00010 0.00002 -0.00176 -0.00174 1.93580 D1 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D2 3.09227 0.00000 0.00009 0.00064 0.00073 3.09300 D3 -3.09223 0.00000 -0.00009 -0.00065 -0.00074 -3.09297 D4 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D5 2.98111 0.00001 0.00032 0.00269 0.00301 2.98412 D6 -0.20123 0.00001 0.00040 0.00321 0.00361 -0.19762 D7 0.20126 -0.00001 -0.00041 -0.00325 -0.00365 0.19761 D8 -2.98114 -0.00001 -0.00032 -0.00268 -0.00301 -2.98414 D9 -0.32184 0.00000 0.00064 0.00520 0.00584 -0.31600 D10 -2.40379 -0.00003 0.00073 0.00466 0.00539 -2.39839 D11 1.74925 0.00006 0.00075 0.00637 0.00713 1.75638 D12 0.32182 0.00000 -0.00064 -0.00518 -0.00582 0.31600 D13 2.40378 0.00003 -0.00073 -0.00465 -0.00538 2.39840 D14 -1.74927 -0.00006 -0.00075 -0.00636 -0.00711 -1.75638 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007189 0.001800 NO RMS Displacement 0.002493 0.001200 NO Predicted change in Energy=-6.368146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318431 0.745522 -1.994123 2 1 0 1.776092 1.474690 -2.574880 3 6 0 2.318416 -0.584467 -1.993831 4 1 0 1.776077 -1.313879 -2.574280 5 8 0 3.252084 -1.070393 -1.086821 6 8 0 3.252114 1.231827 -1.087335 7 6 0 3.636628 0.080878 -0.334413 8 1 0 4.719846 0.080897 -0.186082 9 1 0 3.106387 0.081104 0.633663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078469 0.000000 3 C 1.329990 2.207229 0.000000 4 H 2.207230 2.788569 1.078468 0.000000 5 O 2.234380 3.297016 1.389434 2.109602 0.000000 6 O 1.389432 2.109600 2.234380 3.297016 2.302220 7 C 2.221269 3.228622 2.221270 3.228623 1.428082 8 H 3.078561 4.039147 3.078561 4.039143 2.071503 9 H 2.822692 3.742528 2.822696 3.742540 2.075389 6 7 8 9 6 O 0.000000 7 C 1.428085 0.000000 8 H 2.071506 1.093327 0.000000 9 H 2.075387 1.103778 1.809760 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981422 0.664992 0.031417 2 1 0 -1.774899 1.394278 0.071790 3 6 0 -0.981418 -0.664998 0.031415 4 1 0 -1.774891 -1.394291 0.071765 5 8 0 0.313777 -1.151109 -0.097790 6 8 0 0.313767 1.151111 -0.097795 7 6 0 1.137065 0.000003 0.093406 8 1 0 1.948719 0.000005 -0.639111 9 1 0 1.535371 0.000010 1.122813 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518468 8.5598535 4.5425440 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 177.6587020512 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000245 0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479078 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 -0.000023763 0.000171970 -0.000023074 2 1 0.000029490 -0.000028195 0.000031152 3 6 -0.000022877 -0.000172168 -0.000021879 4 1 0.000028729 0.000028136 0.000031720 5 8 -0.000008124 0.000076582 -0.000016243 6 8 -0.000007759 -0.000077211 -0.000014309 7 6 -0.000000440 0.000001100 -0.000069215 8 1 0.000048214 0.000000098 0.000008361 9 1 -0.000043471 -0.000000311 0.000073488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172168 RMS 0.000058838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104358 RMS 0.000031403 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -5.37D-07 DEPred=-6.37D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.67D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00272 0.02064 0.02361 0.02606 0.07590 Eigenvalues --- 0.08063 0.11597 0.11919 0.12362 0.15982 Eigenvalues --- 0.22273 0.28325 0.32082 0.33886 0.34513 Eigenvalues --- 0.36067 0.37570 0.38532 0.42428 0.45005 Eigenvalues --- 0.55898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.14872054D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98615 0.11794 -0.18049 0.07640 Iteration 1 RMS(Cart)= 0.00047540 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03801 -0.00005 -0.00010 -0.00003 -0.00013 2.03789 R2 2.51332 0.00010 0.00021 0.00001 0.00022 2.51354 R3 2.62565 -0.00002 -0.00006 0.00001 -0.00004 2.62560 R4 2.03801 -0.00005 -0.00010 -0.00003 -0.00012 2.03789 R5 2.62565 -0.00002 -0.00006 0.00001 -0.00005 2.62560 R6 2.69868 -0.00003 -0.00009 -0.00008 -0.00017 2.69851 R7 2.69869 -0.00003 -0.00009 -0.00008 -0.00017 2.69852 R8 2.06609 0.00005 0.00012 -0.00001 0.00011 2.06620 R9 2.08584 0.00009 0.00021 0.00009 0.00030 2.08613 A1 2.31342 0.00003 -0.00010 0.00019 0.00009 2.31352 A2 2.04062 0.00001 0.00020 -0.00015 0.00005 2.04067 A3 1.92823 -0.00003 -0.00011 -0.00004 -0.00015 1.92807 A4 2.31343 0.00002 -0.00010 0.00019 0.00009 2.31352 A5 1.92822 -0.00003 -0.00011 -0.00004 -0.00015 1.92807 A6 2.04062 0.00001 0.00020 -0.00015 0.00005 2.04067 A7 1.81619 0.00004 -0.00002 0.00002 0.00000 1.81619 A8 1.81619 0.00004 -0.00002 0.00002 0.00000 1.81619 A9 1.87490 -0.00002 -0.00014 -0.00004 -0.00018 1.87473 A10 1.91588 0.00000 0.00013 -0.00009 0.00004 1.91592 A11 1.91017 0.00001 -0.00002 0.00007 0.00005 1.91022 A12 1.91588 0.00000 0.00013 -0.00009 0.00003 1.91592 A13 1.91017 0.00001 -0.00002 0.00007 0.00005 1.91022 A14 1.93580 0.00000 -0.00007 0.00007 0.00000 1.93581 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 3.09300 0.00000 -0.00015 -0.00006 -0.00020 3.09280 D3 -3.09297 0.00000 0.00014 0.00004 0.00018 -3.09279 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 2.98412 0.00000 -0.00051 -0.00009 -0.00061 2.98351 D6 -0.19762 0.00000 -0.00064 -0.00013 -0.00076 -0.19839 D7 0.19761 0.00000 0.00065 0.00013 0.00078 0.19839 D8 -2.98414 0.00000 0.00052 0.00011 0.00062 -2.98352 D9 -0.31600 -0.00001 -0.00104 -0.00021 -0.00124 -0.31724 D10 -2.39839 0.00000 -0.00118 -0.00002 -0.00120 -2.39959 D11 1.75638 -0.00001 -0.00115 -0.00010 -0.00126 1.75512 D12 0.31600 0.00000 0.00103 0.00021 0.00124 0.31724 D13 2.39840 0.00000 0.00117 0.00002 0.00120 2.39959 D14 -1.75638 0.00001 0.00115 0.00010 0.00125 -1.75512 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-6.766924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0785 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.33 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0785 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4281 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1038 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 132.5494 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.919 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.4792 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5496 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.479 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.919 -DE/DX = 0.0 ! ! A7 A(3,5,7) 104.0601 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.06 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.424 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7719 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.445 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7719 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4446 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9134 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.2159 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.214 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 170.9774 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -11.3229 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 11.3223 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -170.9789 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -18.1053 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) -137.4178 -DE/DX = 0.0 ! ! D11 D(3,5,7,9) 100.6329 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.1055 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 137.418 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -100.6329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318431 0.745522 -1.994123 2 1 0 1.776092 1.474690 -2.574880 3 6 0 2.318416 -0.584467 -1.993831 4 1 0 1.776077 -1.313879 -2.574280 5 8 0 3.252084 -1.070393 -1.086821 6 8 0 3.252114 1.231827 -1.087335 7 6 0 3.636628 0.080878 -0.334413 8 1 0 4.719846 0.080897 -0.186082 9 1 0 3.106387 0.081104 0.633663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078469 0.000000 3 C 1.329990 2.207229 0.000000 4 H 2.207230 2.788569 1.078468 0.000000 5 O 2.234380 3.297016 1.389434 2.109602 0.000000 6 O 1.389432 2.109600 2.234380 3.297016 2.302220 7 C 2.221269 3.228622 2.221270 3.228623 1.428082 8 H 3.078561 4.039147 3.078561 4.039143 2.071503 9 H 2.822692 3.742528 2.822696 3.742540 2.075389 6 7 8 9 6 O 0.000000 7 C 1.428085 0.000000 8 H 2.071506 1.093327 0.000000 9 H 2.075387 1.103778 1.809760 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981422 0.664992 0.031417 2 1 0 -1.774899 1.394278 0.071790 3 6 0 -0.981418 -0.664998 0.031415 4 1 0 -1.774891 -1.394291 0.071765 5 8 0 0.313777 -1.151109 -0.097790 6 8 0 0.313767 1.151111 -0.097795 7 6 0 1.137065 0.000003 0.093406 8 1 0 1.948719 0.000005 -0.639111 9 1 0 1.535371 0.000010 1.122813 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518468 8.5598535 4.5425440 ********************************************************************** 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 -19.17676 -10.29282 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10928 -1.01364 -0.76948 -0.65011 -0.61309 Alpha occ. eigenvalues -- -0.53936 -0.50516 -0.45203 -0.44143 -0.38873 Alpha occ. eigenvalues -- -0.36710 -0.35249 -0.33775 -0.19592 Alpha virt. eigenvalues -- 0.03801 0.11558 0.11925 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16680 0.19460 0.32422 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51814 0.53315 0.54521 0.58048 Alpha virt. eigenvalues -- 0.60437 0.62296 0.66863 0.72949 0.80970 Alpha virt. eigenvalues -- 0.82785 0.83252 0.86838 0.89896 0.96012 Alpha virt. eigenvalues -- 1.00700 1.03437 1.05751 1.05968 1.15352 Alpha virt. eigenvalues -- 1.21344 1.28734 1.39393 1.44143 1.45401 Alpha virt. eigenvalues -- 1.51820 1.57130 1.68549 1.71629 1.86141 Alpha virt. eigenvalues -- 1.91112 1.93715 1.97934 1.99310 2.06401 Alpha virt. eigenvalues -- 2.14261 2.18737 2.24259 2.26721 2.37791 Alpha virt. eigenvalues -- 2.42049 2.52286 2.55139 2.68944 2.71576 Alpha virt. eigenvalues -- 2.72857 2.86857 2.90447 3.10275 3.91142 Alpha virt. eigenvalues -- 4.02913 4.14601 4.29398 4.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824501 0.372546 0.629451 -0.041802 -0.046077 0.249794 2 H 0.372546 0.529491 -0.041803 0.000923 0.002674 -0.034815 3 C 0.629451 -0.041803 4.824504 0.372546 0.249793 -0.046077 4 H -0.041802 0.000923 0.372546 0.529490 -0.034814 0.002674 5 O -0.046077 0.002674 0.249793 -0.034814 8.165838 -0.042644 6 O 0.249794 -0.034815 -0.046077 0.002674 -0.042644 8.165838 7 C -0.060690 0.006379 -0.060690 0.006379 0.264379 0.264379 8 H 0.004577 -0.000197 0.004577 -0.000197 -0.032292 -0.032292 9 H 0.007478 -0.000052 0.007477 -0.000052 -0.054084 -0.054084 7 8 9 1 C -0.060690 0.004577 0.007478 2 H 0.006379 -0.000197 -0.000052 3 C -0.060690 0.004577 0.007477 4 H 0.006379 -0.000197 -0.000052 5 O 0.264379 -0.032292 -0.054084 6 O 0.264379 -0.032292 -0.054084 7 C 4.655098 0.370633 0.352188 8 H 0.370633 0.593519 -0.067065 9 H 0.352188 -0.067065 0.673490 Mulliken charges: 1 1 C 0.060224 2 H 0.164854 3 C 0.060223 4 H 0.164855 5 O -0.472773 6 O -0.472772 7 C 0.201945 8 H 0.158739 9 H 0.134705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225078 3 C 0.225077 5 O -0.472773 6 O -0.472772 7 C 0.495389 Electronic spatial extent (au): = 296.4505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0000 Z= 0.3861 Tot= 0.7088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0478 YY= -30.8570 ZZ= -29.5558 XY= 0.0000 XZ= -0.0997 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7724 YY= -3.0368 ZZ= -1.7356 XY= 0.0000 XZ= -0.0997 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0974 YYY= -0.0001 ZZZ= -0.8308 XYY= -6.3057 XXY= 0.0000 XXZ= -0.3963 XZZ= 3.2739 YZZ= 0.0000 YYZ= 0.3626 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6752 YYYY= -155.0612 ZZZZ= -35.1587 XXXY= 0.0000 XXXZ= -3.0299 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.1112 ZZZY= 0.0000 XXYY= -46.7674 XXZZ= -36.6541 YYZZ= -32.2965 XXYZ= 0.0001 YYXZ= -0.0866 ZZXY= 0.0000 N-N= 1.776587020512D+02 E-N=-9.803233750984D+02 KE= 2.647884118785D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C3H4O2|VHP115|17-D ec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,2.3184307624,0.7455224351 ,-1.994123056|H,1.7760921388,1.4746896226,-2.5748801015|C,2.3184156494 ,-0.5844672819,-1.9938312094|H,1.7760765296,-1.3138789952,-2.574280200 6|O,3.2520839816,-1.0703928869,-1.0868208262|O,3.2521139181,1.23182707 07,-1.0873347908|C,3.6366284532,0.0808782971,-0.3344125177|H,4.7198464 124,0.080897022,-0.1860815644|H,3.1063873845,0.0811044466,0.6336632666 ||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=8.412e-009|R MSF=5.884e-005|Dipole=-0.2668847,-0.0000135,-0.0808966|Quadrupole=0.79 32479,-2.2578069,1.464559,0.0004696,2.3970316,0.0008204|PG=C01 [X(C3H4 O2)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 5 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:51:04 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3184307624,0.7455224351,-1.994123056 H,0,1.7760921388,1.4746896226,-2.5748801015 C,0,2.3184156494,-0.5844672819,-1.9938312094 H,0,1.7760765296,-1.3138789952,-2.5742802006 O,0,3.2520839816,-1.0703928869,-1.0868208262 O,0,3.2521139181,1.2318270707,-1.0873347908 C,0,3.6366284532,0.0808782971,-0.3344125177 H,0,4.7198464124,0.080897022,-0.1860815644 H,0,3.1063873845,0.0811044466,0.6336632666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0785 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.33 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0785 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1038 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5494 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.919 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.4792 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5496 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.479 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.919 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 104.0601 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 104.06 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.424 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.7719 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.445 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.7719 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.4446 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9134 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0014 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.2159 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.214 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 170.9774 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -11.3229 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) 11.3223 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) -170.9789 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) -18.1053 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) -137.4178 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) 100.6329 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 18.1055 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 137.418 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -100.6329 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 2.318431 0.745522 -1.994123 2 1 0 1.776092 1.474690 -2.574880 3 6 0 2.318416 -0.584467 -1.993831 4 1 0 1.776077 -1.313879 -2.574280 5 8 0 3.252084 -1.070393 -1.086821 6 8 0 3.252114 1.231827 -1.087335 7 6 0 3.636628 0.080878 -0.334413 8 1 0 4.719846 0.080897 -0.186082 9 1 0 3.106387 0.081104 0.633663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078469 0.000000 3 C 1.329990 2.207229 0.000000 4 H 2.207230 2.788569 1.078468 0.000000 5 O 2.234380 3.297016 1.389434 2.109602 0.000000 6 O 1.389432 2.109600 2.234380 3.297016 2.302220 7 C 2.221269 3.228622 2.221270 3.228623 1.428082 8 H 3.078561 4.039147 3.078561 4.039143 2.071503 9 H 2.822692 3.742528 2.822696 3.742540 2.075389 6 7 8 9 6 O 0.000000 7 C 1.428085 0.000000 8 H 2.071506 1.093327 0.000000 9 H 2.075387 1.103778 1.809760 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981422 0.664992 0.031417 2 1 0 -1.774899 1.394278 0.071790 3 6 0 -0.981418 -0.664998 0.031415 4 1 0 -1.774891 -1.394291 0.071765 5 8 0 0.313777 -1.151109 -0.097790 6 8 0 0.313767 1.151111 -0.097795 7 6 0 1.137065 0.000003 0.093406 8 1 0 1.948719 0.000005 -0.639111 9 1 0 1.535371 0.000010 1.122813 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9518468 8.5598535 4.5425440 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 177.6587020512 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCalkeneopt1_vhp115.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=7023223. 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) = -267.110479078 A.U. after 1 cycles NFock= 1 Conv=0.85D-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 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 20 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.28D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.55D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.64D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17676 -10.29282 -10.23516 -10.23426 Alpha occ. eigenvalues -- -1.10928 -1.01364 -0.76948 -0.65011 -0.61309 Alpha occ. eigenvalues -- -0.53936 -0.50516 -0.45203 -0.44143 -0.38873 Alpha occ. eigenvalues -- -0.36710 -0.35249 -0.33775 -0.19592 Alpha virt. eigenvalues -- 0.03801 0.11558 0.11925 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16680 0.19460 0.32422 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51814 0.53315 0.54521 0.58048 Alpha virt. eigenvalues -- 0.60437 0.62296 0.66863 0.72949 0.80970 Alpha virt. eigenvalues -- 0.82785 0.83252 0.86838 0.89896 0.96012 Alpha virt. eigenvalues -- 1.00700 1.03437 1.05751 1.05968 1.15352 Alpha virt. eigenvalues -- 1.21344 1.28734 1.39393 1.44143 1.45401 Alpha virt. eigenvalues -- 1.51820 1.57130 1.68549 1.71629 1.86141 Alpha virt. eigenvalues -- 1.91112 1.93715 1.97934 1.99310 2.06401 Alpha virt. eigenvalues -- 2.14261 2.18737 2.24259 2.26721 2.37791 Alpha virt. eigenvalues -- 2.42049 2.52286 2.55139 2.68944 2.71576 Alpha virt. eigenvalues -- 2.72857 2.86857 2.90447 3.10275 3.91142 Alpha virt. eigenvalues -- 4.02913 4.14601 4.29398 4.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824503 0.372546 0.629451 -0.041803 -0.046077 0.249794 2 H 0.372546 0.529491 -0.041803 0.000923 0.002674 -0.034815 3 C 0.629451 -0.041803 4.824503 0.372546 0.249794 -0.046077 4 H -0.041803 0.000923 0.372546 0.529490 -0.034814 0.002674 5 O -0.046077 0.002674 0.249794 -0.034814 8.165837 -0.042644 6 O 0.249794 -0.034815 -0.046077 0.002674 -0.042644 8.165839 7 C -0.060690 0.006379 -0.060690 0.006379 0.264379 0.264379 8 H 0.004577 -0.000197 0.004577 -0.000197 -0.032292 -0.032292 9 H 0.007478 -0.000052 0.007477 -0.000052 -0.054084 -0.054084 7 8 9 1 C -0.060690 0.004577 0.007478 2 H 0.006379 -0.000197 -0.000052 3 C -0.060690 0.004577 0.007477 4 H 0.006379 -0.000197 -0.000052 5 O 0.264379 -0.032292 -0.054084 6 O 0.264379 -0.032292 -0.054084 7 C 4.655098 0.370633 0.352188 8 H 0.370633 0.593519 -0.067065 9 H 0.352188 -0.067065 0.673490 Mulliken charges: 1 1 C 0.060223 2 H 0.164854 3 C 0.060224 4 H 0.164855 5 O -0.472772 6 O -0.472773 7 C 0.201945 8 H 0.158739 9 H 0.134705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225077 3 C 0.225078 5 O -0.472772 6 O -0.472773 7 C 0.495389 APT charges: 1 1 C 0.237619 2 H 0.082432 3 C 0.237617 4 H 0.082433 5 O -0.633344 6 O -0.633343 7 C 0.769882 8 H -0.046230 9 H -0.097065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320051 3 C 0.320050 5 O -0.633344 6 O -0.633343 7 C 0.626586 Electronic spatial extent (au): = 296.4505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0000 Z= 0.3861 Tot= 0.7088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0478 YY= -30.8570 ZZ= -29.5558 XY= 0.0000 XZ= -0.0997 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7724 YY= -3.0368 ZZ= -1.7356 XY= 0.0000 XZ= -0.0997 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0974 YYY= -0.0001 ZZZ= -0.8308 XYY= -6.3058 XXY= 0.0000 XXZ= -0.3963 XZZ= 3.2739 YZZ= 0.0000 YYZ= 0.3626 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6752 YYYY= -155.0612 ZZZZ= -35.1587 XXXY= 0.0000 XXXZ= -3.0299 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.1112 ZZZY= 0.0000 XXYY= -46.7674 XXZZ= -36.6541 YYZZ= -32.2965 XXYZ= 0.0001 YYXZ= -0.0866 ZZXY= 0.0000 N-N= 1.776587020512D+02 E-N=-9.803233750472D+02 KE= 2.647884118776D+02 Exact polarizability: 40.132 0.000 37.496 0.076 0.000 22.086 Approx polarizability: 51.837 0.000 68.277 -0.488 0.000 30.547 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 --- -3.7915 -0.0011 0.0007 0.0012 5.0068 6.2788 Low frequencies --- 151.1631 509.6587 715.8245 Diagonal vibrational polarizability: 4.9507074 3.8908085 16.7947003 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 -- 151.1621 509.6586 715.8245 Red. masses -- 2.6200 4.5567 1.4702 Frc consts -- 0.0353 0.6974 0.4438 IR Inten -- 11.2769 0.1334 43.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.01 0.00 0.34 0.02 0.00 -0.09 2 1 0.03 0.00 0.21 0.03 0.01 0.58 0.01 -0.05 0.69 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 0.02 0.00 -0.09 4 1 0.03 0.00 0.21 -0.03 0.01 -0.58 0.01 0.05 0.69 5 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 -0.09 0.02 6 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 0.09 0.02 7 6 -0.06 0.00 0.18 0.00 0.07 0.00 -0.04 0.00 0.01 8 1 0.25 0.00 0.54 0.00 -0.03 0.00 -0.04 0.00 0.01 9 1 -0.55 0.00 0.37 0.00 0.13 0.00 -0.07 0.00 0.01 4 5 6 A A A Frequencies -- 724.7428 780.7452 885.4142 Red. masses -- 3.4878 1.2715 8.1922 Frc consts -- 1.0794 0.4567 3.7839 IR Inten -- 13.9963 0.2000 15.7521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 2 1 0.13 0.21 0.54 0.06 0.01 0.70 -0.21 0.34 0.16 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.13 -0.21 0.54 -0.06 0.01 -0.70 0.21 0.34 -0.16 5 8 0.01 0.25 0.00 -0.01 0.00 0.01 0.28 -0.17 0.00 6 8 0.01 -0.25 0.00 0.01 0.00 -0.01 -0.28 -0.17 0.00 7 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 8 1 0.07 0.00 -0.04 0.00 -0.01 0.00 0.00 0.24 0.00 9 1 0.33 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 943.8344 1008.7455 1023.6998 Red. masses -- 3.4697 4.6320 5.4058 Frc consts -- 1.8211 2.7771 3.3377 IR Inten -- 91.0213 15.8283 15.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.32 -0.03 0.01 0.22 0.00 -0.02 2 1 0.33 0.32 -0.10 0.50 0.16 0.01 0.32 0.08 0.01 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 0.22 0.00 -0.02 4 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 0.32 -0.08 0.01 5 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 0.01 0.17 0.07 6 8 0.02 -0.19 0.04 -0.19 0.05 0.00 0.01 -0.17 0.07 7 6 0.00 0.34 0.00 0.00 -0.14 0.00 -0.45 0.00 -0.12 8 1 0.00 0.58 0.00 0.00 0.11 0.00 -0.39 0.00 -0.05 9 1 0.00 0.18 0.00 0.00 0.38 0.00 -0.49 0.00 -0.08 10 11 12 A A A Frequencies -- 1121.1412 1166.9151 1205.5056 Red. masses -- 1.7712 1.5633 2.3142 Frc consts -- 1.3117 1.2542 1.9814 IR Inten -- 34.3777 14.6281 170.7967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.01 0.02 -0.03 -0.01 -0.11 -0.02 0.01 2 1 0.31 0.54 -0.03 -0.13 -0.20 0.03 -0.50 -0.43 0.04 3 6 -0.11 -0.06 0.01 0.02 0.03 -0.01 -0.11 0.02 0.01 4 1 0.31 -0.54 -0.03 -0.13 0.20 0.03 -0.50 0.43 0.04 5 8 0.08 -0.04 0.02 -0.04 0.03 0.05 0.17 0.02 0.00 6 8 0.08 0.04 0.02 -0.04 -0.03 0.05 0.17 -0.02 0.00 7 6 -0.04 0.00 -0.09 0.09 0.00 -0.16 -0.12 0.00 -0.03 8 1 0.19 0.00 0.16 0.59 0.00 0.37 -0.10 0.00 -0.02 9 1 -0.32 0.00 0.01 -0.58 0.00 0.09 -0.05 0.00 -0.05 13 14 15 A A A Frequencies -- 1220.3666 1315.6481 1466.5907 Red. masses -- 1.0785 1.2800 1.3630 Frc consts -- 0.9464 1.3054 1.7273 IR Inten -- 0.7440 2.4487 8.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 -0.06 0.01 -0.06 -0.04 0.01 2 1 0.06 0.10 0.00 0.40 0.46 -0.04 0.12 0.17 -0.01 3 6 0.03 0.00 -0.01 0.08 -0.06 -0.01 0.06 -0.04 -0.01 4 1 -0.06 0.10 0.00 -0.40 0.46 0.04 -0.12 0.17 0.01 5 8 0.01 -0.02 -0.03 0.02 0.04 0.01 -0.05 0.02 0.00 6 8 -0.01 -0.02 0.03 -0.02 0.04 -0.01 0.05 0.02 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 -0.76 0.00 0.00 -0.16 0.00 0.00 0.62 0.00 9 1 0.00 0.63 0.00 0.00 -0.45 0.00 0.00 0.71 0.00 16 17 18 A A A Frequencies -- 1567.3849 1703.2075 2975.3470 Red. masses -- 1.1055 5.8172 1.0724 Frc consts -- 1.6002 9.9426 5.5935 IR Inten -- 7.2740 29.6565 125.6141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 5 8 0.01 0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 8 1 -0.45 0.00 -0.54 0.07 0.00 0.03 0.12 0.00 -0.13 9 1 -0.65 0.00 0.27 0.04 0.00 0.00 0.33 0.00 0.92 19 20 21 A A A Frequencies -- 3115.7577 3300.1513 3325.5400 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2788 6.9848 7.2524 IR Inten -- 50.3820 1.4473 1.6077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60546 210.83786 397.29746 X -0.00001 0.99999 0.00423 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00423 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41081 0.21801 Rotational constants (GHZ): 8.95185 8.55985 4.54254 Zero-point vibrational energy 180799.9 (Joules/Mol) 43.21221 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.49 733.28 1029.91 1042.74 1123.32 (Kelvin) 1273.91 1357.97 1451.36 1472.87 1613.07 1678.93 1734.45 1755.83 1892.92 2110.09 2255.11 2450.53 4280.86 4482.87 4748.18 4784.70 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073116 Thermal correction to Enthalpy= 0.074060 Thermal correction to Gibbs Free Energy= 0.041829 Sum of electronic and zero-point Energies= -267.041616 Sum of electronic and thermal Energies= -267.037364 Sum of electronic and thermal Enthalpies= -267.036419 Sum of electronic and thermal Free Energies= -267.068651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.243 67.836 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.103 8.281 4.758 Vibration 1 0.619 1.901 2.658 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.575771D-19 -19.239750 -44.301162 Total V=0 0.272260D+13 12.434984 28.632609 Vib (Bot) 0.515199D-31 -31.288025 -72.043340 Vib (Bot) 1 0.134095D+01 0.127412 0.293378 Vib (Bot) 2 0.319702D+00 -0.495254 -1.140365 Vib (V=0) 0.243618D+01 0.386709 0.890431 Vib (V=0) 1 0.193113D+01 0.285812 0.658108 Vib (V=0) 2 0.109347D+01 0.038808 0.089358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465189D+05 4.667630 10.747615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023874 0.000171874 -0.000023175 2 1 0.000029473 -0.000028143 0.000031130 3 6 -0.000022771 -0.000172289 -0.000021782 4 1 0.000028749 0.000028191 0.000031740 5 8 -0.000008225 0.000076688 -0.000016333 6 8 -0.000007647 -0.000077120 -0.000014208 7 6 -0.000000452 0.000000953 -0.000069222 8 1 0.000048218 0.000000122 0.000008363 9 1 -0.000043471 -0.000000277 0.000073487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172289 RMS 0.000058842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104367 RMS 0.000031405 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 --- 0.00277 0.01131 0.02189 0.03492 0.08373 Eigenvalues --- 0.09253 0.10351 0.10678 0.11507 0.12083 Eigenvalues --- 0.20756 0.26503 0.26669 0.29233 0.32192 Eigenvalues --- 0.34990 0.37897 0.38467 0.38955 0.42461 Eigenvalues --- 0.58876 Angle between quadratic step and forces= 77.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049811 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03801 -0.00005 0.00000 -0.00014 -0.00014 2.03787 R2 2.51332 0.00010 0.00000 0.00023 0.00023 2.51355 R3 2.62565 -0.00002 0.00000 -0.00004 -0.00004 2.62560 R4 2.03801 -0.00005 0.00000 -0.00014 -0.00014 2.03787 R5 2.62565 -0.00002 0.00000 -0.00005 -0.00005 2.62560 R6 2.69868 -0.00003 0.00000 -0.00019 -0.00019 2.69849 R7 2.69869 -0.00003 0.00000 -0.00019 -0.00019 2.69849 R8 2.06609 0.00005 0.00000 0.00011 0.00011 2.06620 R9 2.08584 0.00009 0.00000 0.00032 0.00032 2.08616 A1 2.31342 0.00003 0.00000 0.00016 0.00016 2.31358 A2 2.04062 0.00001 0.00000 0.00000 0.00000 2.04062 A3 1.92823 -0.00003 0.00000 -0.00016 -0.00016 1.92806 A4 2.31343 0.00002 0.00000 0.00015 0.00015 2.31358 A5 1.92822 -0.00003 0.00000 -0.00016 -0.00016 1.92806 A6 2.04062 0.00001 0.00000 0.00000 0.00000 2.04062 A7 1.81619 0.00004 0.00000 0.00001 0.00001 1.81621 A8 1.81619 0.00004 0.00000 0.00002 0.00002 1.81621 A9 1.87490 -0.00002 0.00000 -0.00019 -0.00019 1.87472 A10 1.91588 0.00000 0.00000 0.00006 0.00006 1.91594 A11 1.91017 0.00001 0.00000 0.00001 0.00001 1.91019 A12 1.91588 0.00000 0.00000 0.00006 0.00006 1.91594 A13 1.91017 0.00001 0.00000 0.00002 0.00002 1.91019 A14 1.93580 0.00000 0.00000 0.00003 0.00003 1.93583 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 3.09300 0.00000 0.00000 -0.00019 -0.00019 3.09281 D3 -3.09297 0.00000 0.00000 0.00016 0.00016 -3.09281 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.98412 0.00000 0.00000 -0.00062 -0.00062 2.98350 D6 -0.19762 0.00000 0.00000 -0.00077 -0.00077 -0.19839 D7 0.19761 0.00000 0.00000 0.00078 0.00078 0.19839 D8 -2.98414 0.00000 0.00000 0.00064 0.00064 -2.98350 D9 -0.31600 -0.00001 0.00000 -0.00124 -0.00124 -0.31724 D10 -2.39839 0.00000 0.00000 -0.00124 -0.00124 -2.39963 D11 1.75638 -0.00001 0.00000 -0.00132 -0.00132 1.75506 D12 0.31600 0.00000 0.00000 0.00123 0.00123 0.31724 D13 2.39840 0.00000 0.00000 0.00123 0.00123 2.39963 D14 -1.75638 0.00001 0.00000 0.00132 0.00132 -1.75506 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-7.318826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0785 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.33 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0785 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4281 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1038 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 132.5494 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.919 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.4792 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5496 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.479 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.919 -DE/DX = 0.0 ! ! A7 A(3,5,7) 104.0601 -DE/DX = 0.0 ! ! A8 A(1,6,7) 104.06 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.424 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7719 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.445 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7719 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4446 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9134 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.2159 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.214 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 170.9774 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -11.3229 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 11.3223 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -170.9789 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -18.1053 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) -137.4178 -DE/DX = 0.0 ! ! D11 D(3,5,7,9) 100.6329 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 18.1055 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 137.418 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -100.6329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C3H4O2|VHP115|17-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,2.3184307624,0.7455224351,-1.994 123056|H,1.7760921388,1.4746896226,-2.5748801015|C,2.3184156494,-0.584 4672819,-1.9938312094|H,1.7760765296,-1.3138789952,-2.5742802006|O,3.2 520839816,-1.0703928869,-1.0868208262|O,3.2521139181,1.2318270707,-1.0 873347908|C,3.6366284532,0.0808782971,-0.3344125177|H,4.7198464124,0.0 80897022,-0.1860815644|H,3.1063873845,0.0811044466,0.6336632666||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=8.495e-009|RMSF=5.8 84e-005|ZeroPoint=0.068863|Thermal=0.0731155|Dipole=-0.2668845,-0.0000 17,-0.0808968|DipoleDeriv=0.2223826,0.2949108,0.3417617,0.2240136,0.26 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:52:07 2017.