Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9948. 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 16-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=calcall pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60025 0.70383 1.45258 C -0.9905 1.35667 0.29111 C -0.99071 -1.35672 0.29089 C -0.60037 -0.70411 1.45247 H -0.1384 1.24914 2.27035 H -0.13865 -1.24964 2.27017 C 0.6225 0.69968 -0.95584 H 0.29516 1.41438 -1.68651 C 0.62252 -0.69967 -0.95586 H 0.29515 -1.41439 -1.68651 H -0.83648 -2.43012 0.18877 H -0.83604 2.43006 0.18911 C -2.08104 -0.77114 -0.57438 H -2.01829 -1.15666 -1.60879 H -3.05466 -1.13684 -0.18288 C -2.08104 0.77142 -0.5741 H -2.0186 1.15731 -1.60838 H -3.05455 1.13697 -0.18217 O 1.74923 1.16426 -0.24389 O 1.74921 -1.16425 -0.24387 C 2.40399 0.00001 0.32813 H 3.44954 0. -0.00438 H 2.23766 0.00002 1.41331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600248 0.703832 1.452576 2 6 0 -0.990495 1.356674 0.291106 3 6 0 -0.990707 -1.356718 0.290892 4 6 0 -0.600374 -0.704114 1.452465 5 1 0 -0.138397 1.249144 2.270352 6 1 0 -0.138648 -1.249637 2.270172 7 6 0 0.622502 0.699677 -0.955836 8 1 0 0.295162 1.414376 -1.686511 9 6 0 0.622518 -0.699674 -0.955856 10 1 0 0.295152 -1.414390 -1.686505 11 1 0 -0.836484 -2.430122 0.188770 12 1 0 -0.836044 2.430055 0.189107 13 6 0 -2.081035 -0.771144 -0.574378 14 1 0 -2.018289 -1.156660 -1.608785 15 1 0 -3.054661 -1.136844 -0.182877 16 6 0 -2.081037 0.771416 -0.574100 17 1 0 -2.018596 1.157312 -1.608380 18 1 0 -3.054551 1.136966 -0.182169 19 8 0 1.749226 1.164258 -0.243893 20 8 0 1.749212 -1.164253 -0.243866 21 6 0 2.403985 0.000006 0.328125 22 1 0 3.449540 -0.000001 -0.004379 23 1 0 2.237656 0.000015 1.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397464 2.713392 0.000000 4 C 1.407946 2.397456 1.388346 0.000000 5 H 1.086015 2.157556 3.381599 2.167390 0.000000 6 H 2.167390 3.381598 2.157550 1.086016 2.498781 7 C 2.701034 2.142024 2.895779 3.044005 3.359936 8 H 3.340733 2.359494 3.639031 3.891421 3.983973 9 C 3.043933 2.895737 2.142098 2.701017 3.845166 10 H 3.891328 3.639042 2.359419 3.340597 4.789478 11 H 3.387430 3.791308 1.089224 2.152156 4.284543 12 H 2.152162 1.089223 3.791297 3.387422 2.492557 13 C 2.911499 2.542823 1.510101 2.510964 3.993482 14 H 3.852817 3.314030 2.169037 3.403900 4.936557 15 H 3.476627 3.271555 2.129016 2.980792 4.496206 16 C 2.510920 1.510096 2.542830 2.911446 3.477496 17 H 3.403940 2.169051 3.314232 3.852925 4.311397 18 H 2.980537 2.128988 3.271345 3.476289 3.812007 19 O 2.934285 2.798092 3.761456 3.448052 3.145116 20 O 3.447843 3.761285 2.798243 2.934250 3.963439 21 C 3.284079 3.655737 3.655957 3.284220 3.434574 22 H 4.361064 4.652074 4.652275 4.361189 4.428098 23 H 2.924141 3.677067 3.677346 2.924337 2.817885 6 7 8 9 10 6 H 0.000000 7 C 3.845296 0.000000 8 H 4.789624 1.073234 0.000000 9 C 3.359924 1.399351 2.260581 0.000000 10 H 3.983795 2.260600 2.828766 1.073236 0.000000 11 H 2.492540 3.637912 4.424643 2.536396 2.414326 12 H 4.284545 2.536229 2.414368 3.637794 4.424622 13 C 3.477540 3.101280 3.414623 2.731269 2.701269 14 H 4.311381 3.293343 3.459526 2.758444 2.329050 15 H 3.812257 4.182320 4.471124 3.782890 3.682279 16 C 3.993421 2.731299 2.701329 3.101460 3.414889 17 H 4.936676 2.758739 2.329305 3.293883 3.460229 18 H 4.495814 3.782922 3.682469 4.182424 4.471348 19 O 3.963771 1.411455 2.063494 2.291420 3.293157 20 O 3.145106 2.291421 3.293146 1.411454 2.063508 21 C 3.434842 2.304729 3.241348 2.304731 3.241362 22 H 4.428348 3.063815 3.844494 3.063806 3.844504 23 H 2.818273 2.951457 3.922064 2.951471 3.922080 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 C 2.209867 3.518606 0.000000 14 H 2.499914 4.182660 1.105693 0.000000 15 H 2.594417 4.217037 1.111286 1.762859 0.000000 16 C 3.518626 2.209881 1.542560 2.189061 2.177718 17 H 4.182920 2.499853 2.189064 2.313972 2.892860 18 H 4.216816 2.594552 2.177716 2.893059 2.273810 19 O 4.448894 2.910902 4.304172 4.630741 5.326924 20 O 2.911258 4.448603 3.864526 4.007134 4.804338 21 C 4.052849 4.052438 4.639460 4.964474 5.599140 22 H 4.930801 4.930399 5.613094 5.814562 6.605218 23 H 4.105533 4.105045 4.816293 5.346402 5.643481 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111290 1.762865 0.000000 19 O 3.864489 4.007288 4.804251 0.000000 20 O 4.304263 4.631192 5.326871 2.328511 0.000000 21 C 4.639451 4.964739 5.598990 1.453065 1.453066 22 H 5.613105 5.814869 6.605112 2.074592 2.074597 23 H 4.816219 5.346552 5.643196 2.083349 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533450 1.0814321 0.9942866 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1414258813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615377589321E-02 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174494 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096638 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096686 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174441 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825327 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825326 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867941 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264547 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857824 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264560 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857819 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425878 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425867 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174494 2 C -0.096638 3 C -0.096686 4 C -0.174441 5 H 0.143313 6 H 0.143310 7 C 0.006125 8 H 0.174673 9 C 0.006142 10 H 0.174674 11 H 0.132057 12 H 0.132059 13 C -0.264547 14 H 0.129262 15 H 0.142176 16 C -0.264560 17 H 0.129264 18 H 0.142181 19 O -0.425878 20 O -0.425867 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031181 2 C 0.035421 3 C 0.035371 4 C -0.031130 7 C 0.180798 9 C 0.180816 13 C 0.006891 16 C 0.006885 19 O -0.425878 20 O -0.425867 21 C 0.467873 APT charges: 1 1 C -0.174494 2 C -0.096638 3 C -0.096686 4 C -0.174441 5 H 0.143313 6 H 0.143310 7 C 0.006125 8 H 0.174673 9 C 0.006142 10 H 0.174674 11 H 0.132057 12 H 0.132059 13 C -0.264547 14 H 0.129262 15 H 0.142176 16 C -0.264560 17 H 0.129264 18 H 0.142181 19 O -0.425878 20 O -0.425867 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031181 2 C 0.035421 3 C 0.035371 4 C -0.031130 7 C 0.180798 9 C 0.180816 13 C 0.006891 16 C 0.006885 19 O -0.425878 20 O -0.425867 21 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4154 N-N= 3.821414258813D+02 E-N=-6.880754504830D+02 KE=-3.752890923481D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.127 0.002 83.075 -0.858 0.001 68.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000224 0.000008325 -0.000002372 2 6 -0.000002671 0.000000850 0.000007369 3 6 -0.000006642 0.000001560 0.000011923 4 6 -0.000004416 -0.000009988 -0.000005211 5 1 0.000000438 -0.000000136 -0.000000643 6 1 0.000000756 0.000000274 -0.000000400 7 6 0.000005178 -0.000008691 -0.000004694 8 1 -0.000002437 0.000000803 0.000001029 9 6 0.000007376 0.000004608 -0.000005782 10 1 0.000001514 0.000000602 0.000000944 11 1 0.000002403 0.000001427 -0.000001272 12 1 -0.000000629 0.000000708 0.000000336 13 6 0.000002357 -0.000000379 -0.000000153 14 1 -0.000000932 -0.000000414 -0.000000288 15 1 0.000000153 -0.000000013 0.000001127 16 6 0.000000002 -0.000000618 -0.000001055 17 1 0.000000699 0.000000046 -0.000000248 18 1 -0.000000374 0.000000132 -0.000000604 19 8 0.000001469 0.000000009 0.000001792 20 8 -0.000003857 0.000000133 -0.000001830 21 6 -0.000000375 0.000000890 -0.000000042 22 1 0.000000310 -0.000000104 0.000000087 23 1 -0.000000097 -0.000000020 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011923 RMS 0.000003328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636713 0.698209 1.451575 2 6 0 -1.015938 1.352751 0.274286 3 6 0 -1.016149 -1.352791 0.274074 4 6 0 -0.636838 -0.698488 1.451465 5 1 0 -0.186910 1.251705 2.270601 6 1 0 -0.187159 -1.252192 2.270420 7 6 0 0.571922 0.706711 -0.948470 8 1 0 0.271970 1.407591 -1.706383 9 6 0 0.571939 -0.706705 -0.948493 10 1 0 0.271961 -1.407603 -1.706381 11 1 0 -0.872794 -2.429051 0.184630 12 1 0 -0.872358 2.428989 0.184969 13 6 0 -2.119603 -0.771253 -0.578476 14 1 0 -2.059971 -1.156254 -1.613576 15 1 0 -3.090938 -1.137700 -0.183809 16 6 0 -2.119605 0.771529 -0.578197 17 1 0 -2.060277 1.156910 -1.613169 18 1 0 -3.090826 1.137825 -0.183101 19 8 0 1.711309 1.163850 -0.248669 20 8 0 1.711295 -1.163842 -0.248642 21 6 0 2.365283 0.000008 0.323562 22 1 0 3.410851 0.000000 -0.009098 23 1 0 2.199644 0.000016 1.408875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399374 0.000000 3 C 2.395221 2.705542 0.000000 4 C 1.396697 2.395214 1.399371 0.000000 5 H 1.086040 2.163972 3.384842 2.162561 0.000000 6 H 2.162561 3.384842 2.163964 1.086041 2.503897 7 C 2.687208 2.105658 2.873697 3.032387 3.351904 8 H 3.361790 2.363211 3.633343 3.903013 4.006405 9 C 3.032317 2.873656 2.105736 2.687193 3.843668 10 H 3.902924 3.633356 2.363141 3.361659 4.806128 11 H 3.382401 3.785571 1.089443 2.157637 4.285986 12 H 2.157642 1.089441 3.785562 3.382395 2.491124 13 C 2.911939 2.540998 1.510840 2.514865 3.993106 14 H 3.854847 3.308947 2.165967 3.410181 4.938972 15 H 3.473941 3.273809 2.135573 2.981550 4.490742 16 C 2.514820 1.510837 2.541007 2.911885 3.475850 17 H 3.410220 2.165983 3.309153 3.854953 4.313022 18 H 2.981292 2.135546 3.273601 3.473602 3.803466 19 O 2.936130 2.783351 3.747769 3.445657 3.155579 20 O 3.445448 3.747597 2.783503 2.936093 3.972988 21 C 3.282054 3.642114 3.642334 3.282193 3.445490 22 H 4.359339 4.637532 4.637733 4.359463 4.439333 23 H 2.921338 3.668399 3.668677 2.921532 2.829300 6 7 8 9 10 6 H 0.000000 7 C 3.843794 0.000000 8 H 4.806268 1.075006 0.000000 9 C 3.351892 1.413416 2.265972 0.000000 10 H 4.006231 2.265994 2.815194 1.075006 0.000000 11 H 2.491107 3.633748 4.427893 2.517478 2.435106 12 H 4.285989 2.517314 2.435149 3.633635 4.427878 13 C 3.475895 3.092827 3.426246 2.717624 2.719686 14 H 4.313009 3.292395 3.466967 2.751614 2.347274 15 H 3.803720 4.171703 4.483960 3.766586 3.701373 16 C 3.993045 2.717650 2.719745 3.093008 3.426514 17 H 4.939090 2.751904 2.347532 3.292934 3.467672 18 H 4.490349 3.766613 3.701562 4.171806 4.484186 19 O 3.973317 1.413117 2.063017 2.299324 3.287706 20 O 3.155567 2.299325 3.287694 1.413116 2.063032 21 C 3.445754 2.309467 3.237890 2.309469 3.237905 22 H 4.439579 3.072683 3.835970 3.072673 3.835981 23 H 2.829684 2.950589 3.924542 2.950604 3.924560 11 12 13 14 15 11 H 0.000000 12 H 4.858040 0.000000 13 C 2.210239 3.518525 0.000000 14 H 2.502587 4.183199 1.105990 0.000000 15 H 2.592971 4.216559 1.110647 1.762802 0.000000 16 C 3.518544 2.210254 1.542782 2.189043 2.178115 17 H 4.183457 2.502526 2.189046 2.313163 2.893193 18 H 4.216337 2.593103 2.178113 2.893392 2.275525 19 O 4.446827 2.909288 4.304566 4.633401 5.325685 20 O 2.909638 4.446539 3.865061 4.010679 4.802742 21 C 4.050281 4.049874 4.639258 4.967123 5.596620 22 H 4.928229 4.927832 5.612927 5.817316 6.602890 23 H 4.103538 4.103054 4.816671 5.349438 5.641038 16 17 18 19 20 16 C 0.000000 17 H 1.105986 0.000000 18 H 1.110651 1.762808 0.000000 19 O 3.865024 4.010832 4.802654 0.000000 20 O 4.304655 4.633851 5.325630 2.327691 0.000000 21 C 4.639249 4.967387 5.596469 1.452466 1.452468 22 H 5.612938 5.817622 6.602783 2.073736 2.073741 23 H 4.816596 5.349587 5.640751 2.083370 2.083366 21 22 23 21 C 0.000000 22 H 1.097212 0.000000 23 H 1.097881 1.864851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574806 1.0844213 0.9967908 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3002498585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.071445 0.000003 -0.007986 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.736499451625E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367763 -0.005087381 0.003335760 2 6 0.010134753 -0.002751223 -0.011296131 3 6 0.010131094 0.002753831 -0.011289418 4 6 0.001364591 0.005085258 0.003334013 5 1 -0.000798656 0.000160650 0.000279955 6 1 -0.000798157 -0.000160361 0.000280106 7 6 -0.010696488 0.007285184 0.009114899 8 1 0.001151165 -0.000727834 -0.000907252 9 6 -0.010693836 -0.007289253 0.009111633 10 1 0.001155267 0.000729251 -0.000907603 11 1 0.000014566 0.000076870 0.000063816 12 1 0.000011283 -0.000074637 0.000065582 13 6 -0.000689775 -0.000109889 0.000138017 14 1 -0.000227000 0.000029336 -0.000024838 15 1 0.000088293 -0.000050097 0.000178532 16 6 -0.000691838 0.000109099 0.000137385 17 1 -0.000225315 -0.000029645 -0.000024722 18 1 0.000087882 0.000050186 0.000176833 19 8 0.000025235 -0.000484618 -0.000690008 20 8 0.000019263 0.000484528 -0.000693625 21 6 -0.000659499 0.000000900 -0.000320167 22 1 -0.000062669 -0.000000131 -0.000045225 23 1 -0.000007924 -0.000000026 -0.000017541 ------------------------------------------------------------------- Cartesian Forces: Max 0.011296131 RMS 0.003927620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015327 at pt 45 Maximum DWI gradient std dev = 0.025529357 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635170 0.692344 1.455345 2 6 0 -1.003984 1.349444 0.261198 3 6 0 -1.004198 -1.349482 0.260992 4 6 0 -0.635298 -0.692625 1.455236 5 1 0 -0.197994 1.254417 2.275144 6 1 0 -0.198239 -1.254902 2.274961 7 6 0 0.559469 0.714869 -0.937624 8 1 0 0.287404 1.399843 -1.721944 9 6 0 0.559489 -0.714865 -0.937652 10 1 0 0.287433 -1.399849 -1.721963 11 1 0 -0.872925 -2.428556 0.185705 12 1 0 -0.872527 2.428507 0.186066 13 6 0 -2.120470 -0.771383 -0.578291 14 1 0 -2.063131 -1.155746 -1.614103 15 1 0 -3.089908 -1.138431 -0.181452 16 6 0 -2.120471 0.771658 -0.578015 17 1 0 -2.063416 1.156396 -1.613699 18 1 0 -3.089800 1.138558 -0.180766 19 8 0 1.711377 1.163435 -0.249269 20 8 0 1.711359 -1.163427 -0.249244 21 6 0 2.364481 0.000008 0.323180 22 1 0 3.410032 -0.000002 -0.009727 23 1 0 2.199538 0.000015 1.408633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412017 0.000000 3 C 2.394101 2.698927 0.000000 4 C 1.384969 2.394097 1.412009 0.000000 5 H 1.085873 2.171320 3.389258 2.157419 0.000000 6 H 2.157416 3.389260 2.171310 1.085875 2.509319 7 C 2.674691 2.069842 2.853644 3.022298 3.344659 8 H 3.383321 2.367081 3.627542 3.914622 4.029079 9 C 3.022231 2.853605 2.069928 2.674682 3.843685 10 H 3.914556 3.627574 2.367056 3.383222 4.822617 11 H 3.377651 3.781026 1.089633 2.163708 4.287841 12 H 2.163717 1.089634 3.781026 3.377652 2.489524 13 C 2.912780 2.539526 1.511508 2.519359 3.992728 14 H 3.856944 3.303714 2.162140 3.416728 4.941039 15 H 3.472259 3.276666 2.142542 2.983723 4.485951 16 C 2.519318 1.511509 2.539534 2.912726 3.474118 17 H 3.416762 2.162152 3.303912 3.857041 4.314222 18 H 2.983484 2.142529 3.276466 3.471932 3.795716 19 O 2.938354 2.769181 3.734899 3.443426 3.166487 20 O 3.443212 3.734724 2.769334 2.938317 3.982981 21 C 3.280096 3.629239 3.629461 3.280238 3.456875 22 H 4.357687 4.623629 4.623831 4.357813 4.451073 23 H 2.918402 3.660617 3.660895 2.918598 2.841219 6 7 8 9 10 6 H 0.000000 7 C 3.843803 0.000000 8 H 4.822734 1.076274 0.000000 9 C 3.344648 1.429735 2.271813 0.000000 10 H 4.028931 2.271832 2.799691 1.076271 0.000000 11 H 2.489509 3.632457 4.431943 2.500095 2.458427 12 H 4.287849 2.499970 2.458474 3.632383 4.431974 13 C 3.474163 3.085472 3.438025 2.704536 2.738786 14 H 4.314217 3.291634 3.473856 2.744103 2.365665 15 H 3.795956 4.162267 4.496908 3.750913 3.721282 16 C 3.992667 2.704556 2.738805 3.085657 3.438322 17 H 4.941145 2.744367 2.365869 3.292156 3.474565 18 H 4.485573 3.750934 3.721425 4.162375 4.497165 19 O 3.983306 1.414899 2.062125 2.308404 3.281290 20 O 3.166472 2.308401 3.281287 1.414891 2.062125 21 C 3.457135 2.314891 3.233623 2.314894 3.233625 22 H 4.451314 3.081841 3.826495 3.081829 3.826480 23 H 2.841597 2.950554 3.926358 2.950571 3.926372 11 12 13 14 15 11 H 0.000000 12 H 4.857063 0.000000 13 C 2.210492 3.518650 0.000000 14 H 2.505183 4.183900 1.106313 0.000000 15 H 2.591185 4.216028 1.109962 1.762685 0.000000 16 C 3.518665 2.210505 1.543041 2.188984 2.178418 17 H 4.184137 2.505122 2.188985 2.312142 2.893310 18 H 4.215820 2.591299 2.178418 2.893498 2.276989 19 O 4.446372 2.909723 4.305209 4.635546 5.324991 20 O 2.910027 4.446117 3.865861 4.013686 4.801811 21 C 4.049397 4.049028 4.639232 4.969163 5.594734 22 H 4.927453 4.927099 5.612908 5.819389 6.601116 23 H 4.102870 4.102417 4.817197 5.351922 5.639385 16 17 18 19 20 16 C 0.000000 17 H 1.106309 0.000000 18 H 1.109964 1.762690 0.000000 19 O 3.865828 4.013824 4.801730 0.000000 20 O 4.305295 4.635973 5.324937 2.326862 0.000000 21 C 4.639223 4.969407 5.594590 1.451828 1.451833 22 H 5.612920 5.819675 6.601014 2.072774 2.072780 23 H 4.817124 5.352054 5.639110 2.083384 2.083381 21 22 23 21 C 0.000000 22 H 1.097271 0.000000 23 H 1.097914 1.864683 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604810 1.0870437 0.9989837 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4155396244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= 0.000036 0.000000 -0.000187 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.111967155651E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002605740 -0.008974235 0.006238765 2 6 0.021191993 -0.005905361 -0.022585685 3 6 0.021192486 0.005906807 -0.022581155 4 6 0.002605729 0.008973308 0.006241154 5 1 -0.001689719 0.000392299 0.000633952 6 1 -0.001689448 -0.000391992 0.000633791 7 6 -0.021893032 0.014004465 0.018812935 8 1 0.002282803 -0.001351969 -0.001987720 9 6 -0.021890991 -0.014005190 0.018806358 10 1 0.002284342 0.001352662 -0.001988569 11 1 -0.000000560 0.000135063 0.000148222 12 1 -0.000002165 -0.000134843 0.000149171 13 6 -0.001430810 -0.000198663 0.000265250 14 1 -0.000491513 0.000086591 -0.000078799 15 1 0.000189080 -0.000129659 0.000380552 16 6 -0.001429362 0.000198416 0.000263876 17 1 -0.000490577 -0.000086824 -0.000078920 18 1 0.000189178 0.000129818 0.000379665 19 8 0.000053109 -0.000992547 -0.001416978 20 8 0.000050611 0.000992050 -0.001417615 21 6 -0.001487892 -0.000000023 -0.000688737 22 1 -0.000130548 -0.000000110 -0.000097098 23 1 -0.000018456 -0.000000060 -0.000032415 ------------------------------------------------------------------- Cartesian Forces: Max 0.022585685 RMS 0.007932441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013078 at pt 13 Maximum DWI gradient std dev = 0.010877130 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633690 0.687318 1.458889 2 6 0 -0.991671 1.346035 0.248176 3 6 0 -0.991885 -1.346073 0.247972 4 6 0 -0.633817 -0.687599 1.458782 5 1 0 -0.209733 1.257355 2.279769 6 1 0 -0.209976 -1.257837 2.279584 7 6 0 0.546840 0.722831 -0.926696 8 1 0 0.302586 1.391235 -1.736289 9 6 0 0.546862 -0.722827 -0.926727 10 1 0 0.302623 -1.391237 -1.736314 11 1 0 -0.872960 -2.427856 0.186664 12 1 0 -0.872571 2.427810 0.187031 13 6 0 -2.121268 -0.771487 -0.578134 14 1 0 -2.066567 -1.155117 -1.614676 15 1 0 -3.088529 -1.139400 -0.178736 16 6 0 -2.121269 0.771761 -0.577859 17 1 0 -2.066846 1.155766 -1.614273 18 1 0 -3.088419 1.139529 -0.178055 19 8 0 1.711386 1.162996 -0.249879 20 8 0 1.711367 -1.162988 -0.249854 21 6 0 2.363585 0.000008 0.322781 22 1 0 3.409112 -0.000002 -0.010418 23 1 0 2.199403 0.000015 1.408406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424039 0.000000 3 C 2.393596 2.692108 0.000000 4 C 1.374916 2.393594 1.424030 0.000000 5 H 1.085599 2.178684 3.393788 2.153302 0.000000 6 H 2.153300 3.393791 2.178673 1.085601 2.515191 7 C 2.661941 2.033648 2.833352 3.012270 3.337595 8 H 3.403127 2.369650 3.620193 3.925159 4.050817 9 C 3.012205 2.833315 2.033739 2.661935 3.843849 10 H 3.925098 3.620229 2.369637 3.403038 4.838024 11 H 3.373442 3.776259 1.090026 2.168863 4.289724 12 H 2.168871 1.090028 3.776260 3.373444 2.487745 13 C 2.913840 2.538243 1.512649 2.523603 3.992215 14 H 3.859340 3.298693 2.158903 3.423081 4.943132 15 H 3.470583 3.279703 2.149583 2.985163 4.480641 16 C 2.523562 1.512651 2.538252 2.913786 3.472148 17 H 3.423113 2.158916 3.298892 3.859434 4.315409 18 H 2.984925 2.149574 3.279507 3.470259 3.787033 19 O 2.940330 2.754647 3.721687 3.441540 3.177848 20 O 3.441326 3.721511 2.754800 2.940292 3.993454 21 C 3.278231 3.615951 3.616174 3.278372 3.468817 22 H 4.356090 4.609293 4.609495 4.356215 4.463400 23 H 2.915707 3.652514 3.652790 2.915902 2.853788 6 7 8 9 10 6 H 0.000000 7 C 3.843963 0.000000 8 H 4.838134 1.077898 0.000000 9 C 3.337585 1.445659 2.276910 0.000000 10 H 4.050678 2.276930 2.782472 1.077894 0.000000 11 H 2.487731 3.630735 4.434536 2.482470 2.480810 12 H 4.289733 2.482351 2.480854 3.630669 4.434575 13 C 3.472194 3.077870 3.448732 2.691246 2.756940 14 H 4.315408 3.290882 3.480170 2.736815 2.384032 15 H 3.787272 4.152500 4.508851 3.734848 3.740238 16 C 3.992154 2.691262 2.756951 3.078056 3.449034 17 H 4.943234 2.737070 2.384228 3.291398 3.480877 18 H 4.480266 3.734865 3.740370 4.152608 4.509115 19 O 3.993776 1.417037 2.060637 2.317449 3.273868 20 O 3.177832 2.317445 3.273867 1.417029 2.060636 21 C 3.469074 2.320394 3.228467 2.320398 3.228467 22 H 4.463638 3.091060 3.816369 3.091047 3.816350 23 H 2.854164 2.950615 3.927151 2.950634 3.927165 11 12 13 14 15 11 H 0.000000 12 H 4.855666 0.000000 13 C 2.210600 3.518554 0.000000 14 H 2.507865 4.184392 1.106609 0.000000 15 H 2.588896 4.215358 1.109266 1.762548 0.000000 16 C 3.518568 2.210611 1.543248 2.188799 2.178859 17 H 4.184625 2.507805 2.188800 2.310883 2.893508 18 H 4.215153 2.589004 2.178859 2.893693 2.278929 19 O 4.445630 2.909893 4.305719 4.637806 5.324027 20 O 2.910186 4.445383 3.866540 4.016912 4.800480 21 C 4.048244 4.047883 4.639048 4.971348 5.592434 22 H 4.926403 4.926059 5.612717 5.821597 6.598931 23 H 4.102027 4.101581 4.817650 5.354610 5.637331 16 17 18 19 20 16 C 0.000000 17 H 1.106605 0.000000 18 H 1.109268 1.762554 0.000000 19 O 3.866508 4.017046 4.800400 0.000000 20 O 4.305803 4.638227 5.323973 2.325984 0.000000 21 C 4.639038 4.971587 5.592289 1.451152 1.451158 22 H 5.612729 5.821878 6.598829 2.071757 2.071763 23 H 4.817577 5.354739 5.637057 2.083409 2.083407 21 22 23 21 C 0.000000 22 H 1.097336 0.000000 23 H 1.097971 1.864527 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635068 1.0897626 1.0012058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5418696347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= 0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.173196843926E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003403995 -0.010451500 0.007907971 2 6 0.030317736 -0.008573513 -0.030989886 3 6 0.030319738 0.008574587 -0.030984422 4 6 0.003404635 0.010450431 0.007911120 5 1 -0.002460750 0.000604750 0.000906716 6 1 -0.002460450 -0.000604305 0.000906507 7 6 -0.030721386 0.018560419 0.026391250 8 1 0.003035502 -0.001938575 -0.002579558 9 6 -0.030720000 -0.018560499 0.026383574 10 1 0.003036809 0.001939161 -0.002580762 11 1 0.000032651 0.000206852 0.000163059 12 1 0.000031209 -0.000206507 0.000163915 13 6 -0.001778024 -0.000214813 0.000293871 14 1 -0.000748473 0.000140688 -0.000124885 15 1 0.000339688 -0.000227121 0.000613306 16 6 -0.001775931 0.000214686 0.000292559 17 1 -0.000747585 -0.000140832 -0.000124921 18 1 0.000339982 0.000227234 0.000612551 19 8 -0.000147708 -0.001449759 -0.001981197 20 8 -0.000150034 0.001449013 -0.001981415 21 6 -0.002322257 -0.000000227 -0.001007030 22 1 -0.000198544 -0.000000115 -0.000147299 23 1 -0.000030801 -0.000000053 -0.000045024 ------------------------------------------------------------------- Cartesian Forces: Max 0.030989886 RMS 0.010982889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006647588 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77357 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632317 0.683265 1.462029 2 6 0 -0.978846 1.342384 0.235307 3 6 0 -0.979059 -1.342421 0.235105 4 6 0 -0.632444 -0.683546 1.461923 5 1 0 -0.222184 1.260542 2.284396 6 1 0 -0.222426 -1.261022 2.284211 7 6 0 0.533973 0.730349 -0.915584 8 1 0 0.317057 1.381821 -1.749003 9 6 0 0.533994 -0.730345 -0.915618 10 1 0 0.317101 -1.381821 -1.749034 11 1 0 -0.872607 -2.426839 0.187260 12 1 0 -0.872224 2.426795 0.187630 13 6 0 -2.121939 -0.771560 -0.578030 14 1 0 -2.070465 -1.154398 -1.615308 15 1 0 -3.086602 -1.140653 -0.175405 16 6 0 -2.121939 0.771834 -0.577755 17 1 0 -2.070740 1.155046 -1.614905 18 1 0 -3.086491 1.140782 -0.174727 19 8 0 1.711288 1.162527 -0.250500 20 8 0 1.711268 -1.162519 -0.250475 21 6 0 2.362559 0.000008 0.322350 22 1 0 3.408066 -0.000003 -0.011182 23 1 0 2.199231 0.000015 1.408177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435050 0.000000 3 C 2.393528 2.684806 0.000000 4 C 1.366810 2.393527 1.435040 0.000000 5 H 1.085240 2.185865 3.398216 2.150408 0.000000 6 H 2.150405 3.398220 2.185853 1.085242 2.521564 7 C 2.648678 1.996937 2.812423 3.002027 3.330578 8 H 3.420529 2.370317 3.610830 3.934124 4.071093 9 C 3.001963 2.812387 1.997030 2.648673 3.843895 10 H 3.934068 3.610869 2.370314 3.420448 4.851955 11 H 3.369796 3.771027 1.090680 2.172905 4.291598 12 H 2.172912 1.090683 3.771029 3.369798 2.485785 13 C 2.915018 2.537112 1.514347 2.527400 3.991490 14 H 3.862030 3.293983 2.156513 3.429133 4.945278 15 H 3.468628 3.282803 2.156610 2.985411 4.474511 16 C 2.527358 1.514351 2.537123 2.914964 3.469844 17 H 3.429164 2.156528 3.294184 3.862122 4.316578 18 H 2.985174 2.156604 3.282611 3.468305 3.777021 19 O 2.941927 2.739558 3.707903 3.439979 3.189612 20 O 3.439765 3.707727 2.739710 2.941889 4.004378 21 C 3.276430 3.602019 3.602240 3.276571 3.481303 22 H 4.354526 4.594318 4.594519 4.354652 4.476312 23 H 2.913313 3.643865 3.644140 2.913508 2.867044 6 7 8 9 10 6 H 0.000000 7 C 3.844006 0.000000 8 H 4.852058 1.079840 0.000000 9 C 3.330570 1.460694 2.280972 0.000000 10 H 4.070963 2.280993 2.763641 1.079836 0.000000 11 H 2.485773 3.628025 4.435122 2.464338 2.501340 12 H 4.291606 2.464224 2.501381 3.627966 4.435168 13 C 3.469891 3.069779 3.457879 2.677620 2.773551 14 H 4.316580 3.290133 3.485762 2.729944 2.402097 15 H 3.777261 4.142110 4.519290 3.718197 3.757614 16 C 3.991429 2.677633 2.773555 3.069964 3.458184 17 H 4.945377 2.730192 2.402288 3.290645 3.486469 18 H 4.474137 3.718210 3.757737 4.142216 4.519558 19 O 4.004697 1.419573 2.058514 2.326234 3.265435 20 O 3.189594 2.326230 3.265436 1.419565 2.058513 21 C 3.481558 2.325856 3.222419 2.325861 3.222418 22 H 4.476547 3.100285 3.805757 3.100273 3.805734 23 H 2.867416 2.950650 3.926799 2.950671 3.926813 11 12 13 14 15 11 H 0.000000 12 H 4.853635 0.000000 13 C 2.210532 3.518167 0.000000 14 H 2.510622 4.184651 1.106870 0.000000 15 H 2.586035 4.214493 1.108562 1.762398 0.000000 16 C 3.518180 2.210542 1.543394 2.188501 2.179465 17 H 4.184880 2.510561 2.188502 2.309443 2.893850 18 H 4.214290 2.586138 2.179464 2.894034 2.281435 19 O 4.444288 2.909445 4.305996 4.640312 5.322596 20 O 2.909730 4.444046 3.866992 4.020490 4.798508 21 C 4.046497 4.046142 4.638613 4.973819 5.589474 22 H 4.924741 4.924404 5.612270 5.824100 6.596117 23 H 4.100786 4.100346 4.817973 5.357652 5.634615 16 17 18 19 20 16 C 0.000000 17 H 1.106866 0.000000 18 H 1.108564 1.762404 0.000000 19 O 3.866959 4.020621 4.798427 0.000000 20 O 4.306079 4.640729 5.322540 2.325046 0.000000 21 C 4.638602 4.974054 5.589329 1.450435 1.450441 22 H 5.612281 5.824378 6.596014 2.070701 2.070707 23 H 4.817898 5.357777 5.634340 2.083442 2.083440 21 22 23 21 C 0.000000 22 H 1.097419 0.000000 23 H 1.098042 1.864366 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668182 1.0926789 1.0035322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6914906958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.250360956639E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003722635 -0.009911077 0.008211510 2 6 0.037030408 -0.010708852 -0.036078177 3 6 0.037033927 0.010709855 -0.036072297 4 6 0.003723411 0.009910077 0.008214912 5 1 -0.003053629 0.000770779 0.001065335 6 1 -0.003053331 -0.000770217 0.001065131 7 6 -0.036728335 0.020583611 0.031575627 8 1 0.003345272 -0.002414602 -0.002668702 9 6 -0.036727970 -0.020583570 0.031567499 10 1 0.003346581 0.002415346 -0.002669977 11 1 0.000140905 0.000308903 0.000090592 12 1 0.000139502 -0.000308590 0.000091393 13 6 -0.001672887 -0.000167355 0.000205634 14 1 -0.000990673 0.000179398 -0.000156079 15 1 0.000536472 -0.000331224 0.000875573 16 6 -0.001670354 0.000167239 0.000204391 17 1 -0.000989773 -0.000179461 -0.000156026 18 1 0.000536900 0.000331268 0.000874876 19 8 -0.000623067 -0.001819399 -0.002363409 20 8 -0.000625369 0.001818438 -0.002363413 21 6 -0.003111465 -0.000000405 -0.001268808 22 1 -0.000263909 -0.000000119 -0.000190388 23 1 -0.000045250 -0.000000044 -0.000055195 ------------------------------------------------------------------- Cartesian Forces: Max 0.037033927 RMS 0.012956801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015461 at pt 45 Maximum DWI gradient std dev = 0.004612887 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03140 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631055 0.680085 1.464732 2 6 0 -0.965533 1.338491 0.222621 3 6 0 -0.965744 -1.338528 0.222421 4 6 0 -0.631182 -0.680367 1.464627 5 1 0 -0.235311 1.263945 2.288933 6 1 0 -0.235552 -1.264423 2.288747 7 6 0 0.520913 0.737362 -0.904299 8 1 0 0.330441 1.371742 -1.759838 9 6 0 0.520934 -0.737358 -0.904336 10 1 0 0.330490 -1.371739 -1.759874 11 1 0 -0.871727 -2.425471 0.187362 12 1 0 -0.871350 2.425428 0.187735 13 6 0 -2.122437 -0.771602 -0.577982 14 1 0 -2.074871 -1.153640 -1.615971 15 1 0 -3.084037 -1.142178 -0.171350 16 6 0 -2.122436 0.771877 -0.577707 17 1 0 -2.075143 1.154288 -1.615567 18 1 0 -3.083924 1.142307 -0.170675 19 8 0 1.711052 1.162028 -0.251129 20 8 0 1.711031 -1.162021 -0.251104 21 6 0 2.361390 0.000008 0.321887 22 1 0 3.406881 -0.000003 -0.012020 23 1 0 2.199017 0.000015 1.407938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445065 0.000000 3 C 2.393773 2.677018 0.000000 4 C 1.360452 2.393774 1.445055 0.000000 5 H 1.084810 2.192813 3.402480 2.148614 0.000000 6 H 2.148612 3.402486 2.192800 1.084812 2.528368 7 C 2.634885 1.959802 2.790872 2.991502 3.323537 8 H 3.435217 2.368712 3.599307 3.941198 4.089528 9 C 2.991439 2.790836 1.959898 2.634882 3.843708 10 H 3.941147 3.599348 2.368717 3.435144 4.864135 11 H 3.366612 3.765295 1.091565 2.175927 4.293416 12 H 2.175933 1.091567 3.765299 3.366614 2.483671 13 C 2.916213 2.536116 1.516571 2.530695 3.990476 14 H 3.864956 3.289646 2.155002 3.434867 4.947421 15 H 3.466199 3.285878 2.163510 2.984324 4.467400 16 C 2.530652 1.516575 2.536129 2.916158 3.467131 17 H 3.434895 2.155018 3.289848 3.865046 4.317654 18 H 2.984087 2.163504 3.285689 3.465877 3.765510 19 O 2.943113 2.723910 3.693544 3.438647 3.201661 20 O 3.438432 3.693368 2.724061 2.943074 4.015638 21 C 3.274649 3.587451 3.587672 3.274790 3.494233 22 H 4.352958 4.578715 4.578915 4.353083 4.489713 23 H 2.911190 3.634676 3.634949 2.911384 2.880907 6 7 8 9 10 6 H 0.000000 7 C 3.843816 0.000000 8 H 4.864232 1.081973 0.000000 9 C 3.323529 1.474720 2.283960 0.000000 10 H 4.089408 2.283983 2.743481 1.081968 0.000000 11 H 2.483660 3.624180 4.433466 2.445616 2.519406 12 H 4.293424 2.445506 2.519443 3.624126 4.433517 13 C 3.467180 3.061168 3.465158 2.663661 2.788168 14 H 4.317660 3.289447 3.490528 2.723587 2.419512 15 H 3.765752 4.131047 4.527886 3.700941 3.772943 16 C 3.990414 2.663671 2.788168 3.061353 3.465466 17 H 4.947518 2.723827 2.419698 3.289954 3.491233 18 H 4.467027 3.700950 3.773059 4.131151 4.528157 19 O 4.015956 1.422464 2.055789 2.334678 3.256108 20 O 3.201643 2.334673 3.256111 1.422455 2.055788 21 C 3.494486 2.331218 3.215585 2.331224 3.215583 22 H 4.489945 3.109451 3.794870 3.109439 3.794844 23 H 2.881277 2.950619 3.925304 2.950642 3.925320 11 12 13 14 15 11 H 0.000000 12 H 4.850899 0.000000 13 C 2.210273 3.517463 0.000000 14 H 2.513388 4.184680 1.107085 0.000000 15 H 2.582601 4.213400 1.107859 1.762236 0.000000 16 C 3.517476 2.210283 1.543479 2.188120 2.180232 17 H 4.184906 2.513327 2.188121 2.307928 2.894372 18 H 4.213199 2.582701 2.180231 2.894554 2.284486 19 O 4.442203 2.908192 4.305972 4.643094 5.320583 20 O 2.908470 4.441966 3.867137 4.024424 4.795773 21 C 4.044019 4.043669 4.637871 4.976606 5.585745 22 H 4.922310 4.921979 5.611509 5.826933 6.592570 23 H 4.099055 4.098619 4.818115 5.361069 5.631111 16 17 18 19 20 16 C 0.000000 17 H 1.107081 0.000000 18 H 1.107860 1.762242 0.000000 19 O 3.867105 4.024552 4.795691 0.000000 20 O 4.306054 4.643507 5.320526 2.324049 0.000000 21 C 4.637860 4.976838 5.585598 1.449682 1.449688 22 H 5.611520 5.827207 6.592466 2.069620 2.069626 23 H 4.818040 5.361192 5.630836 2.083480 2.083477 21 22 23 21 C 0.000000 22 H 1.097518 0.000000 23 H 1.098122 1.864193 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704996 1.0958237 1.0059900 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8691471532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.337288534073E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003717477 -0.008410923 0.007610552 2 6 0.041690504 -0.012341318 -0.038689633 3 6 0.041695660 0.012342335 -0.038683911 4 6 0.003718181 0.008410172 0.007613933 5 1 -0.003491192 0.000890569 0.001127749 6 1 -0.003490922 -0.000889914 0.001127579 7 6 -0.040434197 0.020812944 0.034869833 8 1 0.003307524 -0.002753871 -0.002429237 9 6 -0.040435007 -0.020812896 0.034861814 10 1 0.003308814 0.002754754 -0.002430519 11 1 0.000303823 0.000422749 -0.000042796 12 1 0.000302452 -0.000422462 -0.000042061 13 6 -0.001221759 -0.000088208 0.000056889 14 1 -0.001209956 0.000197625 -0.000171093 15 1 0.000757469 -0.000427641 0.001148990 16 6 -0.001218893 0.000088016 0.000055672 17 1 -0.001209023 -0.000197624 -0.000170948 18 1 0.000758007 0.000427605 0.001148304 19 8 -0.001312330 -0.002106005 -0.002597067 20 8 -0.001314582 0.002104832 -0.002596898 21 6 -0.003835770 -0.000000561 -0.001477404 22 1 -0.000324552 -0.000000133 -0.000226250 23 1 -0.000061730 -0.000000044 -0.000063500 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695660 RMS 0.014120665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011434 at pt 45 Maximum DWI gradient std dev = 0.003375896 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28924 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629902 0.677638 1.466995 2 6 0 -0.951782 1.334377 0.210134 3 6 0 -0.951991 -1.334414 0.209936 4 6 0 -0.630028 -0.677919 1.466891 5 1 0 -0.249093 1.267526 2.293297 6 1 0 -0.249333 -1.268001 2.293110 7 6 0 0.507723 0.743851 -0.892862 8 1 0 0.342444 1.361168 -1.768704 9 6 0 0.507745 -0.743847 -0.892902 10 1 0 0.342497 -1.361161 -1.768746 11 1 0 -0.870218 -2.423746 0.186890 12 1 0 -0.869846 2.423703 0.187266 13 6 0 -2.122722 -0.771616 -0.577987 14 1 0 -2.079801 -1.152897 -1.616627 15 1 0 -3.080772 -1.143951 -0.166500 16 6 0 -2.122720 0.771890 -0.577713 17 1 0 -2.080069 1.153545 -1.616223 18 1 0 -3.080657 1.144080 -0.165828 19 8 0 1.710646 1.161499 -0.251763 20 8 0 1.710625 -1.161492 -0.251738 21 6 0 2.360069 0.000008 0.321392 22 1 0 3.405546 -0.000004 -0.012933 23 1 0 2.198749 0.000014 1.407685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454171 0.000000 3 C 2.394220 2.668791 0.000000 4 C 1.355557 2.394222 1.454160 0.000000 5 H 1.084325 2.199502 3.406545 2.147747 0.000000 6 H 2.147745 3.406552 2.199489 1.084327 2.535527 7 C 2.620592 1.922363 2.768775 2.980662 3.316417 8 H 3.447089 2.364644 3.585630 3.946220 4.105915 9 C 2.980599 2.768740 1.922459 2.620591 3.843213 10 H 3.946173 3.585673 2.364656 3.447023 4.874441 11 H 3.363777 3.759080 1.092640 2.178073 4.295141 12 H 2.178078 1.092643 3.759083 3.363780 2.481421 13 C 2.917327 2.535240 1.519268 2.533464 3.989093 14 H 3.868047 3.285730 2.154353 3.440280 4.949490 15 H 3.463128 3.288855 2.170182 2.981828 4.459174 16 C 2.533421 1.519274 2.535254 2.917273 3.463933 17 H 3.440306 2.154371 3.285934 3.868135 4.318543 18 H 2.981590 2.170178 3.288670 3.462807 3.752372 19 O 2.943877 2.707721 3.678638 3.437439 3.213899 20 O 3.437224 3.678464 2.707871 2.943839 4.027136 21 C 3.272845 3.572293 3.572512 3.272986 3.507526 22 H 4.351347 4.562525 4.562724 4.351472 4.503522 23 H 2.909288 3.624982 3.625253 2.909481 2.895310 6 7 8 9 10 6 H 0.000000 7 C 3.843320 0.000000 8 H 4.874533 1.084203 0.000000 9 C 3.316410 1.487698 2.285923 0.000000 10 H 4.105803 2.285945 2.722329 1.084199 0.000000 11 H 2.481412 3.619151 4.429500 2.426271 2.534616 12 H 4.295148 2.426166 2.534650 3.619101 4.429555 13 C 3.463984 3.052053 3.470391 2.649396 2.800496 14 H 4.318554 3.288886 3.494413 2.717810 2.435989 15 H 3.752615 4.119308 4.534434 3.683096 3.785914 16 C 3.989030 2.649403 2.800490 3.052236 3.470701 17 H 4.949583 2.718045 2.436171 3.289388 3.495116 18 H 4.458801 3.683101 3.786021 4.119409 4.534706 19 O 4.027452 1.425644 2.052548 2.342727 3.246056 20 O 3.213881 2.342721 3.246062 1.425636 2.052548 21 C 3.507777 2.336429 3.208126 2.336436 3.208123 22 H 4.503753 3.118489 3.783929 3.118477 3.783900 23 H 2.895677 2.950488 3.922762 2.950513 3.922778 11 12 13 14 15 11 H 0.000000 12 H 4.847449 0.000000 13 C 2.209827 3.516443 0.000000 14 H 2.516113 4.184506 1.107245 0.000000 15 H 2.578625 4.212067 1.107165 1.762070 0.000000 16 C 3.516456 2.209836 1.543505 2.187690 2.181148 17 H 4.184730 2.516051 2.187692 2.306442 2.895098 18 H 4.211868 2.578720 2.181147 2.895278 2.288032 19 O 4.439285 2.906002 4.305585 4.646156 5.317899 20 O 2.906274 4.439052 3.866909 4.028687 4.792187 21 C 4.040721 4.040377 4.636777 4.979714 5.581167 22 H 4.919005 4.918680 5.610385 5.830097 6.588211 23 H 4.096769 4.096336 4.818030 5.364854 5.626727 16 17 18 19 20 16 C 0.000000 17 H 1.107241 0.000000 18 H 1.107166 1.762076 0.000000 19 O 3.866876 4.028813 4.792105 0.000000 20 O 4.305666 4.646566 5.317840 2.322991 0.000000 21 C 4.636765 4.979942 5.581020 1.448903 1.448909 22 H 5.610394 5.830368 6.588105 2.068530 2.068536 23 H 4.817955 5.364973 5.626451 2.083521 2.083519 21 22 23 21 C 0.000000 22 H 1.097632 0.000000 23 H 1.098207 1.864005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745947 1.0992146 1.0085973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0777079389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.429588728391E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003529264 -0.006710534 0.006542198 2 6 0.044681070 -0.013482368 -0.039620562 3 6 0.044687974 0.013483540 -0.039615461 4 6 0.003529852 0.006710109 0.006545426 5 1 -0.003806665 0.000969626 0.001118321 6 1 -0.003806442 -0.000968892 0.001118185 7 6 -0.042367226 0.019978841 0.036738578 8 1 0.003033862 -0.002960136 -0.002018644 9 6 -0.042369307 -0.019978910 0.036731105 10 1 0.003035108 0.002961137 -0.002019877 11 1 0.000495754 0.000529899 -0.000206797 12 1 0.000494405 -0.000529636 -0.000206127 13 6 -0.000536620 -0.000000766 -0.000099450 14 1 -0.001398698 0.000194841 -0.000169522 15 1 0.000983853 -0.000507000 0.001415939 16 6 -0.000533522 0.000000444 -0.000100664 17 1 -0.001397711 -0.000194798 -0.000169293 18 1 0.000984472 0.000506871 0.001415229 19 8 -0.002145665 -0.002321898 -0.002718090 20 8 -0.002147930 0.002320522 -0.002717803 21 6 -0.004485502 -0.000000704 -0.001636422 22 1 -0.000380101 -0.000000143 -0.000256042 23 1 -0.000080227 -0.000000044 -0.000070225 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687974 RMS 0.014710545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008365 at pt 45 Maximum DWI gradient std dev = 0.002543975 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54708 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628852 0.675770 1.468833 2 6 0 -0.937649 1.330080 0.197852 3 6 0 -0.937856 -1.330116 0.197655 4 6 0 -0.628979 -0.676052 1.468730 5 1 0 -0.263527 1.271250 2.297423 6 1 0 -0.263767 -1.271722 2.297235 7 6 0 0.494471 0.749825 -0.881302 8 1 0 0.352873 1.350263 -1.775645 9 6 0 0.494491 -0.749821 -0.881344 10 1 0 0.352931 -1.350253 -1.775691 11 1 0 -0.868016 -2.421687 0.185808 12 1 0 -0.867649 2.421646 0.186187 13 6 0 -2.122763 -0.771602 -0.578038 14 1 0 -2.085249 -1.152217 -1.617238 15 1 0 -3.076763 -1.145938 -0.160809 16 6 0 -2.122760 0.771876 -0.577764 17 1 0 -2.085513 1.152866 -1.616832 18 1 0 -3.076646 1.146066 -0.160140 19 8 0 1.710044 1.160940 -0.252400 20 8 0 1.710023 -1.160934 -0.252375 21 6 0 2.358590 0.000007 0.320866 22 1 0 3.404047 -0.000004 -0.013925 23 1 0 2.198415 0.000014 1.407417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462488 0.000000 3 C 2.394777 2.660196 0.000000 4 C 1.351822 2.394780 1.462476 0.000000 5 H 1.083799 2.205924 3.410403 2.147620 0.000000 6 H 2.147618 3.410411 2.205911 1.083801 2.542972 7 C 2.605854 1.884738 2.746245 2.969498 3.309190 8 H 3.456207 2.358081 3.569920 3.949171 4.120203 9 C 2.969435 2.746211 1.884834 2.605853 3.842379 10 H 3.949127 3.569965 2.358099 3.456148 4.882883 11 H 3.361189 3.752432 1.093867 2.179511 4.296755 12 H 2.179516 1.093871 3.752436 3.361192 2.479051 13 C 2.918276 2.534475 1.522380 2.535701 3.987264 14 H 3.871235 3.282275 2.154529 3.445381 4.951407 15 H 3.459281 3.291673 2.176544 2.977892 4.449719 16 C 2.535657 1.522386 2.534490 2.918221 3.460176 17 H 3.445404 2.154548 3.282481 3.871321 4.319148 18 H 2.977654 2.176540 3.291491 3.458960 3.737502 19 O 2.944227 2.691025 3.663234 3.436256 3.226259 20 O 3.436040 3.663061 2.691173 2.944188 4.038797 21 C 3.270977 3.556602 3.556819 3.271118 3.521126 22 H 4.349658 4.545800 4.545997 4.349782 4.517689 23 H 2.907552 3.614833 3.615102 2.907745 2.910207 6 7 8 9 10 6 H 0.000000 7 C 3.842483 0.000000 8 H 4.882971 1.086474 0.000000 9 C 3.309184 1.499647 2.286960 0.000000 10 H 4.120098 2.286983 2.700516 1.086469 0.000000 11 H 2.479044 3.612975 4.423288 2.406320 2.546795 12 H 4.296763 2.406219 2.546826 3.612929 4.423347 13 C 3.460228 3.042470 3.473521 2.634860 2.810386 14 H 4.319164 3.288513 3.497419 2.712659 2.451336 15 H 3.737747 4.106914 4.538846 3.664688 3.796365 16 C 3.987200 2.634866 2.810376 3.042652 3.473832 17 H 4.951496 2.712888 2.451513 3.289010 3.498120 18 H 4.449346 3.664690 3.796466 4.107011 4.539120 19 O 4.039111 1.429039 2.048910 2.350351 3.235469 20 O 3.226241 2.350344 3.235478 1.429032 2.048910 21 C 3.521375 2.341447 3.200226 2.341456 3.200222 22 H 4.517918 3.127335 3.773134 3.127324 3.773102 23 H 2.910572 2.950234 3.919322 2.950260 3.919338 11 12 13 14 15 11 H 0.000000 12 H 4.843333 0.000000 13 C 2.209215 3.515136 0.000000 14 H 2.518766 4.184183 1.107345 0.000000 15 H 2.574149 4.210492 1.106491 1.761909 0.000000 16 C 3.515149 2.209223 1.543478 2.187247 2.182197 17 H 4.184404 2.518705 2.187249 2.305083 2.896045 18 H 4.210295 2.574240 2.182196 2.896223 2.292004 19 O 4.435498 2.902799 4.304785 4.649487 5.314471 20 O 2.903066 4.435269 3.866249 4.033239 4.787685 21 C 4.036562 4.036222 4.635292 4.983128 5.575685 22 H 4.914770 4.914451 5.608852 5.833573 6.582981 23 H 4.093894 4.093465 4.817676 5.368980 5.621392 16 17 18 19 20 16 C 0.000000 17 H 1.107341 0.000000 18 H 1.106492 1.761915 0.000000 19 O 3.866216 4.033361 4.787602 0.000000 20 O 4.304864 4.649893 5.314410 2.321874 0.000000 21 C 4.635279 4.983353 5.575536 1.448105 1.448112 22 H 5.608860 5.833841 6.582875 2.067440 2.067446 23 H 4.817600 5.369096 5.621115 2.083566 2.083563 21 22 23 21 C 0.000000 22 H 1.097755 0.000000 23 H 1.098294 1.863804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791136 1.1028599 1.0113652 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3184782423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.524133125323E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003241744 -0.005166058 0.005280761 2 6 0.046264354 -0.014142839 -0.039365275 3 6 0.046273090 0.014144329 -0.039361181 4 6 0.003242245 0.005165988 0.005283751 5 1 -0.004025292 0.001013875 0.001057024 6 1 -0.004025125 -0.001013078 0.001056918 7 6 -0.042886352 0.018547591 0.037477140 8 1 0.002616845 -0.003049434 -0.001545342 9 6 -0.042889773 -0.018547865 0.037470556 10 1 0.002618013 0.003050517 -0.001546484 11 1 0.000696114 0.000617874 -0.000377286 12 1 0.000694781 -0.000617624 -0.000376678 13 6 0.000294360 0.000081612 -0.000230906 14 1 -0.001551860 0.000173355 -0.000152081 15 1 0.001202443 -0.000564503 0.001663313 16 6 0.000297592 -0.000082108 -0.000232140 17 1 -0.001550810 -0.000173290 -0.000151775 18 1 0.001203111 0.000564277 0.001662549 19 8 -0.003062301 -0.002475280 -0.002753177 20 8 -0.003064612 0.002473702 -0.002752788 21 6 -0.005057326 -0.000000842 -0.001750332 22 1 -0.000430586 -0.000000155 -0.000280905 23 1 -0.000100652 -0.000000044 -0.000075664 ------------------------------------------------------------------- Cartesian Forces: Max 0.046273090 RMS 0.014867215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002017749 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80492 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627900 0.674346 1.470271 2 6 0 -0.923193 1.325641 0.185774 3 6 0 -0.923396 -1.325676 0.185579 4 6 0 -0.628027 -0.674628 1.470168 5 1 0 -0.278644 1.275091 2.301260 6 1 0 -0.278883 -1.275560 2.301073 7 6 0 0.481220 0.755310 -0.869647 8 1 0 0.361635 1.339161 -1.780794 9 6 0 0.481239 -0.755307 -0.869690 10 1 0 0.361696 -1.339146 -1.780844 11 1 0 -0.865079 -2.419338 0.184111 12 1 0 -0.864717 2.419298 0.184491 13 6 0 -2.122531 -0.771564 -0.578123 14 1 0 -2.091204 -1.151646 -1.617762 15 1 0 -3.071973 -1.148098 -0.154242 16 6 0 -2.122527 0.771838 -0.577849 17 1 0 -2.091464 1.152294 -1.617356 18 1 0 -3.071853 1.148225 -0.153575 19 8 0 1.709224 1.160352 -0.253037 20 8 0 1.709202 -1.160345 -0.253012 21 6 0 2.356942 0.000007 0.320311 22 1 0 3.402369 -0.000005 -0.015003 23 1 0 2.198002 0.000014 1.407131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470140 0.000000 3 C 2.395379 2.651317 0.000000 4 C 1.348975 2.395384 1.470128 0.000000 5 H 1.083244 2.212076 3.414060 2.148066 0.000000 6 H 2.148064 3.414069 2.212063 1.083246 2.550651 7 C 2.590736 1.847042 2.723408 2.958021 3.301850 8 H 3.462742 2.349118 3.552363 3.950131 4.132461 9 C 2.957957 2.723375 1.847137 2.590737 3.841206 10 H 3.950089 3.552410 2.349141 3.462690 4.889565 11 H 3.358771 3.745430 1.095217 2.180401 4.298259 12 H 2.180405 1.095221 3.745434 3.358775 2.476571 13 C 2.918989 2.533815 1.525845 2.537408 3.984917 14 H 3.874462 3.279320 2.155481 3.450181 4.953096 15 H 3.454539 3.294276 2.182520 2.972500 4.438922 16 C 2.537363 1.525851 2.533832 2.918934 3.455784 17 H 3.450202 2.155501 3.279526 3.874545 4.319369 18 H 2.972262 2.182516 3.294098 3.454219 3.720797 19 O 2.944171 2.673853 3.647384 3.435015 3.238707 20 O 3.434799 3.647213 2.673999 2.944131 4.050579 21 C 3.269010 3.540436 3.540651 3.269151 3.535013 22 H 4.347857 4.528590 4.528784 4.347981 4.532196 23 H 2.905930 3.604282 3.604549 2.906123 2.925587 6 7 8 9 10 6 H 0.000000 7 C 3.841308 0.000000 8 H 4.889649 1.088748 0.000000 9 C 3.301846 1.510617 2.287184 0.000000 10 H 4.132364 2.287207 2.678307 1.088743 0.000000 11 H 2.476566 3.605734 4.414974 2.385806 2.555942 12 H 4.298266 2.385709 2.555970 3.605691 4.415035 13 C 3.455838 3.032466 3.474573 2.620094 2.817814 14 H 4.319390 3.288392 3.499587 2.708165 2.465456 15 H 3.721044 4.093891 4.541122 3.645746 3.804263 16 C 3.984853 2.620099 2.817799 3.032646 3.474884 17 H 4.953182 2.708388 2.465629 3.288882 3.500286 18 H 4.438548 3.645746 3.804357 4.093985 4.541397 19 O 4.050890 1.432571 2.044996 2.357531 3.224517 20 O 3.238689 2.357523 3.224529 1.432564 2.044996 21 C 3.535260 2.346235 3.192057 2.346245 3.192051 22 H 4.532423 3.135926 3.762639 3.135916 3.762603 23 H 2.925949 2.949836 3.915153 2.949864 3.915170 11 12 13 14 15 11 H 0.000000 12 H 4.838636 0.000000 13 C 2.208471 3.513585 0.000000 14 H 2.521344 4.183782 1.107381 0.000000 15 H 2.569225 4.208686 1.105845 1.761764 0.000000 16 C 3.513598 2.208478 1.543403 2.186822 2.183357 17 H 4.184001 2.521282 2.186825 2.303940 2.897224 18 H 4.208491 2.569312 2.183356 2.897399 2.296324 19 O 4.430837 2.898542 4.303525 4.653069 5.310230 20 O 2.898803 4.430611 3.865104 4.038032 4.782210 21 C 4.031526 4.031191 4.633378 4.986826 5.569243 22 H 4.909575 4.909261 5.606865 5.837333 6.576824 23 H 4.090416 4.089991 4.817009 5.373415 5.615041 16 17 18 19 20 16 C 0.000000 17 H 1.107378 0.000000 18 H 1.105846 1.761770 0.000000 19 O 3.865070 4.038150 4.782127 0.000000 20 O 4.303603 4.653471 5.310167 2.320697 0.000000 21 C 4.633364 4.987047 5.569093 1.447296 1.447303 22 H 5.606873 5.837596 6.576715 2.066356 2.066362 23 H 4.816932 5.373527 5.614763 2.083614 2.083612 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.098381 1.863590 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840428 1.1067642 1.0143010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5918193631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.618493266842E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002896914 -0.003889591 0.003979980 2 6 0.046590884 -0.014329575 -0.038185032 3 6 0.046601504 0.014331542 -0.038182282 4 6 0.002897396 0.003889880 0.003982654 5 1 -0.004162859 0.001028374 0.000959140 6 1 -0.004162746 -0.001027532 0.000959056 7 6 -0.042203767 0.016776489 0.037242958 8 1 0.002127281 -0.003040831 -0.001078326 9 6 -0.042208554 -0.016777033 0.037237536 10 1 0.002128335 0.003041953 -0.001079340 11 1 0.000889186 0.000678635 -0.000536817 12 1 0.000887865 -0.000678383 -0.000536260 13 6 0.001204104 0.000151949 -0.000319684 14 1 -0.001666123 0.000136583 -0.000120185 15 1 0.001403753 -0.000598045 0.001881450 16 6 0.001207361 -0.000152646 -0.000320947 17 1 -0.001665001 -0.000136516 -0.000119818 18 1 0.001404438 0.000597719 0.001880607 19 8 -0.004009442 -0.002569426 -0.002720024 20 8 -0.004011843 0.002567639 -0.002719535 21 6 -0.005549962 -0.000000973 -0.001823549 22 1 -0.000475932 -0.000000167 -0.000301566 23 1 -0.000122794 -0.000000046 -0.000080015 ------------------------------------------------------------------- Cartesian Forces: Max 0.046601504 RMS 0.014662328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010648589 Current lowest Hessian eigenvalue = 0.0005782231 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005586 at pt 67 Maximum DWI gradient std dev = 0.001686035 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06277 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627042 0.673256 1.471333 2 6 0 -0.908462 1.321106 0.173904 3 6 0 -0.908663 -1.321141 0.173709 4 6 0 -0.627168 -0.673538 1.471232 5 1 0 -0.294514 1.279035 2.304778 6 1 0 -0.294753 -1.279501 2.304590 7 6 0 0.468031 0.760333 -0.857925 8 1 0 0.368709 1.327947 -1.784339 9 6 0 0.468049 -0.760330 -0.857970 10 1 0 0.368775 -1.327928 -1.784393 11 1 0 -0.861371 -2.416752 0.181809 12 1 0 -0.861014 2.416713 0.182191 13 6 0 -2.121998 -0.771506 -0.578230 14 1 0 -2.097662 -1.151224 -1.618160 15 1 0 -3.066353 -1.150395 -0.146750 16 6 0 -2.121993 0.771780 -0.577957 17 1 0 -2.097918 1.151872 -1.617752 18 1 0 -3.066231 1.150520 -0.146087 19 8 0 1.708158 1.159733 -0.253676 20 8 0 1.708135 -1.159728 -0.253651 21 6 0 2.355110 0.000007 0.319725 22 1 0 3.400488 -0.000006 -0.016178 23 1 0 2.197491 0.000014 1.406824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477237 0.000000 3 C 2.395988 2.642247 0.000000 4 C 1.346794 2.395994 1.477225 0.000000 5 H 1.082670 2.217955 3.417536 2.148953 0.000000 6 H 2.148952 3.417546 2.217943 1.082671 2.558537 7 C 2.575308 1.809385 2.700387 2.946255 3.294422 8 H 3.466921 2.337933 3.533172 3.949235 4.142841 9 C 2.946191 2.700356 1.809477 2.575308 3.839724 10 H 3.949195 3.533221 2.337960 3.466875 4.894643 11 H 3.356476 3.738163 1.096661 2.180885 4.299671 12 H 2.180888 1.096665 3.738167 3.356480 2.473986 13 C 2.919408 2.533259 1.529606 2.538584 3.981979 14 H 3.877682 3.276905 2.157171 3.454689 4.954487 15 H 3.448788 3.296609 2.188031 2.965617 4.426648 16 C 2.538538 1.529612 2.533277 2.919353 3.450674 17 H 3.454706 2.157192 3.277111 3.877763 4.319106 18 H 2.965379 2.188026 3.296434 3.448468 3.702117 19 O 2.943717 2.656232 3.631135 3.433647 3.251248 20 O 3.433431 3.630967 2.656373 2.943678 4.062478 21 C 3.266910 3.523844 3.524055 3.267050 3.549206 22 H 4.345914 4.510934 4.511124 4.346038 4.547068 23 H 2.904376 3.593372 3.593635 2.904568 2.941480 6 7 8 9 10 6 H 0.000000 7 C 3.839826 0.000000 8 H 4.894723 1.091006 0.000000 9 C 3.294418 1.520663 2.286685 0.000000 10 H 4.142752 2.286707 2.655875 1.091001 0.000000 11 H 2.473983 3.597531 4.404726 2.364790 2.562176 12 H 4.299678 2.364698 2.562201 3.597491 4.404790 13 C 3.450730 3.022087 3.473619 2.605134 2.822833 14 H 4.319132 3.288584 3.500984 2.704359 2.478340 15 H 3.702365 4.080260 4.541314 3.626291 3.809659 16 C 3.981914 2.605137 2.822814 3.022265 3.473930 17 H 4.954568 2.704577 2.478508 3.289068 3.501679 18 H 4.426275 3.626289 3.809746 4.080350 4.541588 19 O 4.062787 1.436159 2.040918 2.364251 3.213332 20 O 3.251230 2.364242 3.213346 1.436153 2.040919 21 C 3.549451 2.350749 3.183755 2.350761 3.183748 22 H 4.547294 3.144194 3.752537 3.144186 3.752499 23 H 2.941840 2.949272 3.910418 2.949302 3.910435 11 12 13 14 15 11 H 0.000000 12 H 4.833465 0.000000 13 C 2.207640 3.511846 0.000000 14 H 2.523859 4.183388 1.107353 0.000000 15 H 2.563895 4.206659 1.105232 1.761650 0.000000 16 C 3.511858 2.207646 1.543285 2.186448 2.184607 17 H 4.183605 2.523796 2.186451 2.303096 2.898646 18 H 4.206466 2.563980 2.184607 2.898818 2.300915 19 O 4.425311 2.893203 4.301757 4.656888 5.305100 20 O 2.893458 4.425089 3.863417 4.043025 4.775694 21 C 4.025605 4.025275 4.630989 4.990782 5.561771 22 H 4.903398 4.903089 5.604371 5.841345 6.569664 23 H 4.086326 4.085904 4.815981 5.378124 5.607592 16 17 18 19 20 16 C 0.000000 17 H 1.107349 0.000000 18 H 1.105233 1.761655 0.000000 19 O 3.863382 4.043139 4.775610 0.000000 20 O 4.301834 4.657285 5.305034 2.319461 0.000000 21 C 4.630974 4.990999 5.561619 1.446479 1.446486 22 H 5.604378 5.841604 6.569554 2.065281 2.065287 23 H 4.815903 5.378232 5.607314 2.083664 2.083662 21 22 23 21 C 0.000000 22 H 1.098019 0.000000 23 H 1.098467 1.863368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893551 1.1109336 1.0174126 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8977670528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.710570747149E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002512086 -0.002880717 0.002725167 2 6 0.045726640 -0.014039929 -0.036197081 3 6 0.045739128 0.014042511 -0.036195945 4 6 0.002512624 0.002881360 0.002727444 5 1 -0.004227514 0.001016754 0.000836424 6 1 -0.004227454 -0.001015887 0.000836349 7 6 -0.040427198 0.014794352 0.036097921 8 1 0.001617957 -0.002952179 -0.000659791 9 6 -0.040433318 -0.014795204 0.036093882 10 1 0.001618867 0.002953296 -0.000660652 11 1 0.001062630 0.000706733 -0.000672981 12 1 0.001061320 -0.000706464 -0.000672464 13 6 0.002139848 0.000206389 -0.000355397 14 1 -0.001738845 0.000088129 -0.000075576 15 1 0.001579820 -0.000606674 0.002062392 16 6 0.002143027 -0.000207306 -0.000356700 17 1 -0.001737650 -0.000088081 -0.000075166 18 1 0.001580484 0.000606250 0.002061452 19 8 -0.004938510 -0.002603673 -0.002629505 20 8 -0.004941040 0.002601668 -0.002628914 21 6 -0.005960788 -0.000001100 -0.001859232 22 1 -0.000515736 -0.000000183 -0.000318236 23 1 -0.000146378 -0.000000045 -0.000083390 ------------------------------------------------------------------- Cartesian Forces: Max 0.045739128 RMS 0.014125149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32062 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626277 0.672414 1.472041 2 6 0 -0.893499 1.316528 0.162250 3 6 0 -0.893695 -1.316562 0.162055 4 6 0 -0.626403 -0.672695 1.471940 5 1 0 -0.311268 1.283083 2.307954 6 1 0 -0.311507 -1.283546 2.307766 7 6 0 0.454969 0.764914 -0.846169 8 1 0 0.374133 1.316654 -1.786497 9 6 0 0.454984 -0.764910 -0.846215 10 1 0 0.374202 -1.316631 -1.786554 11 1 0 -0.856851 -2.413991 0.178916 12 1 0 -0.856499 2.413953 0.179301 13 6 0 -2.121128 -0.771429 -0.578345 14 1 0 -2.104636 -1.150993 -1.618382 15 1 0 -3.059833 -1.152788 -0.138259 16 6 0 -2.121122 0.771703 -0.578072 17 1 0 -2.104887 1.151642 -1.617972 18 1 0 -3.059708 1.152912 -0.137599 19 8 0 1.706814 1.159085 -0.254316 20 8 0 1.706791 -1.159080 -0.254290 21 6 0 2.353067 0.000006 0.319104 22 1 0 3.398372 -0.000006 -0.017468 23 1 0 2.196859 0.000014 1.406491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483861 0.000000 3 C 2.396581 2.633090 0.000000 4 C 1.345109 2.396589 1.483849 0.000000 5 H 1.082081 2.223546 3.420857 2.150186 0.000000 6 H 2.150185 3.420868 2.223535 1.082082 2.566629 7 C 2.559638 1.771878 2.677303 2.934231 3.286961 8 H 3.468996 2.324759 3.512559 3.946643 4.151557 9 C 2.934167 2.677274 1.771966 2.559637 3.837995 10 H 3.946606 3.512610 2.324788 3.468954 4.898304 11 H 3.354286 3.730737 1.098177 2.181084 4.301026 12 H 2.181086 1.098181 3.730741 3.354290 2.471297 13 C 2.919477 2.532809 1.533608 2.539216 3.978358 14 H 3.880860 3.275082 2.159571 3.458906 4.955503 15 H 3.441893 3.298611 2.192981 2.957163 4.412713 16 C 2.539170 1.533613 2.532828 2.919421 3.444739 17 H 3.458920 2.159592 3.275288 3.880938 4.318245 18 H 2.956925 2.192975 3.298440 3.441574 3.681249 19 O 2.942867 2.638171 3.614532 3.432095 3.263933 20 O 3.431879 3.614367 2.638308 2.942827 4.074533 21 C 3.264641 3.506854 3.507061 3.264781 3.563775 22 H 4.343798 4.492852 4.493037 4.343921 4.562383 23 H 2.902846 3.582131 3.582390 2.903038 2.957973 6 7 8 9 10 6 H 0.000000 7 C 3.838095 0.000000 8 H 4.898380 1.093237 0.000000 9 C 3.286957 1.529824 2.285515 0.000000 10 H 4.151474 2.285536 2.633286 1.093233 0.000000 11 H 2.471296 3.588469 4.392709 2.343347 2.565689 12 H 4.301032 2.343260 2.565712 3.588432 4.392775 13 C 3.444797 3.011371 3.470742 2.590010 2.825541 14 H 4.318277 3.289162 3.501691 2.701288 2.490051 15 H 3.681498 4.066024 4.539489 3.606327 3.812652 16 C 3.978293 2.590013 2.825519 3.011545 3.471053 17 H 4.955580 2.701500 2.490214 3.289638 3.502381 18 H 4.412340 3.606323 3.812734 4.066109 4.539761 19 O 4.074841 1.439714 2.036773 2.370481 3.201996 20 O 3.263916 2.370470 3.202014 1.439710 2.036774 21 C 3.564019 2.354936 3.175421 2.354949 3.175411 22 H 4.562607 3.152058 3.742870 3.152051 3.742829 23 H 2.958331 2.948513 3.905259 2.948546 3.905275 11 12 13 14 15 11 H 0.000000 12 H 4.827945 0.000000 13 C 2.206774 3.509982 0.000000 14 H 2.526344 4.183103 1.107257 0.000000 15 H 2.558196 4.204423 1.104662 1.761582 0.000000 16 C 3.509994 2.206779 1.543132 2.186155 2.185928 17 H 4.183317 2.526281 2.186159 2.302635 2.900323 18 H 4.204231 2.558277 2.185927 2.900493 2.305700 19 O 4.418930 2.886744 4.299421 4.660932 5.298977 20 O 2.886993 4.418713 3.861120 4.048183 4.768040 21 C 4.018782 4.018457 4.628061 4.994974 5.553162 22 H 4.896203 4.895901 5.601299 5.845578 6.561395 23 H 4.081606 4.081188 4.814531 5.383078 5.598930 16 17 18 19 20 16 C 0.000000 17 H 1.107253 0.000000 18 H 1.104663 1.761587 0.000000 19 O 3.861085 4.048293 4.767955 0.000000 20 O 4.299497 4.661325 5.298909 2.318165 0.000000 21 C 4.628046 4.995186 5.553009 1.445654 1.445661 22 H 5.601305 5.845833 6.561284 2.064208 2.064214 23 H 4.814453 5.383182 5.598651 2.083715 2.083713 21 22 23 21 C 0.000000 22 H 1.098154 0.000000 23 H 1.098550 1.863140 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950169 1.1153806 1.0207120 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2365031174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.798371209888E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002090138 -0.002098137 0.001566879 2 6 0.043676120 -0.013260073 -0.033434725 3 6 0.043690348 0.013263373 -0.033435383 4 6 0.002090811 0.002099118 0.001568674 5 1 -0.004221373 0.000980716 0.000698227 6 1 -0.004221358 -0.000979845 0.000698144 7 6 -0.037592882 0.012656745 0.034038969 8 1 0.001127797 -0.002797847 -0.000314798 9 6 -0.037600213 -0.012657906 0.034036459 10 1 0.001128545 0.002798920 -0.000315489 11 1 0.001206073 0.000698247 -0.000776685 12 1 0.001204771 -0.000697952 -0.000776194 13 6 0.003056577 0.000242048 -0.000329931 14 1 -0.001767063 0.000031482 -0.000019929 15 1 0.001722771 -0.000589547 0.002198260 16 6 0.003059562 -0.000243194 -0.000331279 17 1 -0.001765799 -0.000031470 -0.000019495 18 1 0.001723376 0.000589030 0.002197205 19 8 -0.005801135 -0.002573877 -0.002487452 20 8 -0.005803832 0.002571644 -0.002486750 21 6 -0.006282987 -0.000001230 -0.001858403 22 1 -0.000549086 -0.000000201 -0.000330535 23 1 -0.000171160 -0.000000045 -0.000085768 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690348 RMS 0.013259366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401592 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57847 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639463 0.709458 1.445352 2 6 0 -1.040732 1.360601 0.299701 3 6 0 -1.040944 -1.360641 0.299484 4 6 0 -0.639590 -0.709737 1.445240 5 1 0 -0.165564 1.246587 2.261878 6 1 0 -0.165817 -1.247078 2.261699 7 6 0 0.597402 0.692646 -0.971427 8 1 0 0.242674 1.421164 -1.674864 9 6 0 0.597417 -0.692640 -0.971444 10 1 0 0.242663 -1.421174 -1.674854 11 1 0 -0.875854 -2.431190 0.184685 12 1 0 -0.875410 2.431124 0.185020 13 6 0 -2.118147 -0.771032 -0.578506 14 1 0 -2.052287 -1.157063 -1.612220 15 1 0 -3.094063 -1.135985 -0.190170 16 6 0 -2.118149 0.771307 -0.578228 17 1 0 -2.052595 1.157717 -1.611816 18 1 0 -3.093955 1.136110 -0.189462 19 8 0 1.711463 1.164670 -0.247342 20 8 0 1.711449 -1.164661 -0.247315 21 6 0 2.367007 0.000008 0.324463 22 1 0 3.412549 0.000001 -0.007885 23 1 0 2.199988 0.000017 1.409517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377504 0.000000 3 C 2.399898 2.721242 0.000000 4 C 1.419195 2.399890 1.377504 0.000000 5 H 1.086187 2.151524 3.378597 2.172280 0.000000 6 H 2.172280 3.378595 2.151518 1.086188 2.493665 7 C 2.714947 2.178397 2.918113 3.055668 3.367971 8 H 3.319704 2.355781 3.644745 3.879971 3.961700 9 C 3.055594 2.918071 2.178466 2.714929 3.846701 10 H 3.879875 3.644755 2.355701 3.319563 4.772992 11 H 3.392467 3.797116 1.089270 2.146676 4.283139 12 H 2.146681 1.089268 3.797103 3.392458 2.494063 13 C 2.911074 2.544784 1.509593 2.507076 3.993888 14 H 3.850807 3.319234 2.172296 3.397627 4.934155 15 H 3.479318 3.269416 2.122623 2.980049 4.501699 16 C 2.507033 1.509587 2.544789 2.911022 3.479178 17 H 3.397669 2.172309 3.319433 3.850916 4.309790 18 H 2.979796 2.122593 3.269204 3.478981 3.820569 19 O 2.932453 2.812867 3.775177 3.450461 3.134665 20 O 3.450251 3.775007 2.813018 2.932420 3.953902 21 C 3.286118 3.669402 3.669622 3.286260 3.423660 22 H 4.362801 4.666642 4.666843 4.362927 4.416864 23 H 2.926957 3.685804 3.686083 2.927154 2.806473 6 7 8 9 10 6 H 0.000000 7 C 3.846835 0.000000 8 H 4.773145 1.073030 0.000000 9 C 3.367959 1.385286 2.255839 0.000000 10 H 3.961517 2.255856 2.842338 1.073032 0.000000 11 H 2.494045 3.642174 4.421499 2.555331 2.393554 12 H 4.283141 2.555162 2.393596 3.642051 4.421473 13 C 3.479220 3.109814 3.403116 2.744965 2.682925 14 H 4.309770 3.294373 3.452249 2.765360 2.310946 15 H 3.820815 4.192991 4.458379 3.799207 3.663245 16 C 3.993828 2.744998 2.682985 3.109993 3.403380 17 H 4.934277 2.765660 2.311199 3.294915 3.452950 18 H 4.501308 3.799243 3.663437 4.193096 4.458600 19 O 3.954238 1.410048 2.064206 2.283642 3.298750 20 O 3.134657 2.283644 3.298740 1.410048 2.064219 21 C 3.423931 2.300127 3.244963 2.300127 3.244976 22 H 4.417117 3.055032 3.853132 3.055023 3.853142 23 H 2.806866 2.952442 3.919712 2.952454 3.919726 11 12 13 14 15 11 H 0.000000 12 H 4.862314 0.000000 13 C 2.209497 3.518689 0.000000 14 H 2.497251 4.182129 1.105406 0.000000 15 H 2.595868 4.217518 1.111939 1.762943 0.000000 16 C 3.518710 2.209512 1.542338 2.189084 2.177328 17 H 4.182391 2.497188 2.189087 2.314781 2.892543 18 H 4.217297 2.596005 2.177326 2.892742 2.272095 19 O 4.450962 2.912517 4.303779 4.628082 5.328167 20 O 2.912878 4.450666 3.863993 4.003590 4.805938 21 C 4.055417 4.055002 4.639662 4.961826 5.601662 22 H 4.933373 4.932967 5.613260 5.811808 6.607548 23 H 4.107527 4.107037 4.815915 5.343367 5.645926 16 17 18 19 20 16 C 0.000000 17 H 1.105403 0.000000 18 H 1.111943 1.762949 0.000000 19 O 3.863955 4.003744 4.805851 0.000000 20 O 4.303870 4.628535 5.328115 2.329331 0.000000 21 C 4.639653 4.962092 5.601514 1.453664 1.453664 22 H 5.613272 5.812116 6.607444 2.075449 2.075453 23 H 4.815841 5.343518 5.645643 2.083328 2.083324 21 22 23 21 C 0.000000 22 H 1.097093 0.000000 23 H 1.097833 1.865297 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491075 1.0783849 0.9917438 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9766451503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= 0.000511 -0.000001 0.000661 Rot= 1.000000 0.000000 -0.000480 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.710921711072E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546039 0.002552365 -0.000940219 2 6 -0.008158761 0.003131151 0.007035892 3 6 -0.008162983 -0.003128401 0.007038527 4 6 -0.000550902 -0.002554056 -0.000943640 5 1 0.000527976 -0.000159563 -0.000256562 6 1 0.000528163 0.000159586 -0.000256212 7 6 0.007925370 -0.002543979 -0.007696489 8 1 -0.000602146 0.000105155 0.000967983 9 6 0.007926733 0.002539792 -0.007695760 10 1 -0.000598203 -0.000103693 0.000968053 11 1 -0.000198420 -0.000069230 0.000082791 12 1 -0.000201255 0.000071235 0.000084307 13 6 0.000332964 0.000036729 0.000157103 14 1 0.000262911 -0.000026554 0.000064146 15 1 -0.000120894 0.000067538 -0.000231861 16 6 0.000330353 -0.000037898 0.000155984 17 1 0.000264478 0.000026121 0.000064086 18 1 -0.000121547 -0.000067382 -0.000233617 19 8 0.000230584 0.000323702 0.000614460 20 8 0.000226006 -0.000323364 0.000610905 21 6 0.000644835 0.000000837 0.000357735 22 1 0.000045149 -0.000000084 0.000032428 23 1 0.000015627 -0.000000008 0.000019962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008162983 RMS 0.002771271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018641 at pt 19 Maximum DWI gradient std dev = 0.029881643 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640522 0.713976 1.443398 2 6 0 -1.053992 1.365430 0.311757 3 6 0 -1.054207 -1.365467 0.311539 4 6 0 -0.640655 -0.714254 1.443285 5 1 0 -0.155115 1.244129 2.257751 6 1 0 -0.155371 -1.244622 2.257573 7 6 0 0.610602 0.687554 -0.983866 8 1 0 0.230213 1.427013 -1.660515 9 6 0 0.610620 -0.687551 -0.983883 10 1 0 0.230243 -1.427019 -1.660526 11 1 0 -0.880491 -2.433381 0.186874 12 1 0 -0.880086 2.433329 0.187231 13 6 0 -2.117774 -0.770985 -0.578213 14 1 0 -2.047084 -1.157358 -1.611280 15 1 0 -3.096884 -1.134711 -0.195115 16 6 0 -2.117777 0.771259 -0.577939 17 1 0 -2.047368 1.158002 -1.610883 18 1 0 -3.096784 1.134842 -0.194436 19 8 0 1.711866 1.165101 -0.246582 20 8 0 1.711850 -1.165092 -0.246557 21 6 0 2.368038 0.000008 0.325032 22 1 0 3.413563 0.000000 -0.007210 23 1 0 2.200311 0.000015 1.409942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369657 0.000000 3 C 2.403398 2.730896 0.000000 4 C 1.428230 2.403391 1.369654 0.000000 5 H 1.086210 2.146994 3.377292 2.175861 0.000000 6 H 2.175858 3.377291 2.146989 1.086212 2.488751 7 C 2.730864 2.215632 2.943562 3.069490 3.377007 8 H 3.301648 2.354322 3.651942 3.870014 3.941412 9 C 3.069417 2.943526 2.215702 2.730850 3.850445 10 H 3.869940 3.651976 2.354282 3.301536 4.757775 11 H 3.397395 3.804821 1.089110 2.142776 4.282381 12 H 2.142784 1.089109 3.804816 3.397393 2.495362 13 C 2.911064 2.547145 1.508722 2.504307 3.994422 14 H 3.848553 3.323967 2.174016 3.391865 4.931134 15 H 3.483688 3.268185 2.117185 2.982315 4.508818 16 C 2.504270 1.508720 2.547145 2.911011 3.480917 17 H 3.391904 2.174021 3.324150 3.848653 4.307478 18 H 2.982089 2.117169 3.267978 3.483369 3.831264 19 O 2.931428 2.828752 3.790308 3.452822 3.124667 20 O 3.452607 3.790137 2.828903 2.931398 3.944802 21 C 3.288149 3.684405 3.684626 3.288296 3.413143 22 H 4.364588 4.682433 4.682635 4.364719 4.406060 23 H 2.929367 3.696059 3.696339 2.929570 2.795466 6 7 8 9 10 6 H 0.000000 7 C 3.850577 0.000000 8 H 4.757912 1.072077 0.000000 9 C 3.376997 1.375105 2.252537 0.000000 10 H 3.941253 2.252545 2.854032 1.072075 0.000000 11 H 2.495345 3.651606 4.421443 2.577209 2.378946 12 H 4.282389 2.577081 2.378991 3.651520 4.421461 13 C 3.480954 3.120245 3.393467 2.759649 2.667389 14 H 4.307461 3.295549 3.444921 2.770873 2.293766 15 H 3.831483 4.205738 4.447404 3.816764 3.647279 16 C 3.994364 2.759680 2.667404 3.120427 3.393761 17 H 4.931249 2.771151 2.293950 3.296072 3.445622 18 H 4.508449 3.816802 3.647418 4.205851 4.447658 19 O 3.945140 1.408695 2.064727 2.277866 3.303563 20 O 3.124661 2.277865 3.303564 1.408688 2.064721 21 C 3.413417 2.296631 3.247928 2.296631 3.247925 22 H 4.406315 3.046831 3.860505 3.046819 3.860487 23 H 2.795861 2.954691 3.917310 2.954702 3.917317 11 12 13 14 15 11 H 0.000000 12 H 4.866711 0.000000 13 C 2.209024 3.519291 0.000000 14 H 2.494500 4.182052 1.105218 0.000000 15 H 2.597086 4.217973 1.112527 1.762984 0.000000 16 C 3.519309 2.209037 1.542244 2.189144 2.176678 17 H 4.182292 2.494438 2.189145 2.315360 2.891784 18 H 4.217769 2.597208 2.176677 2.891971 2.269554 19 O 4.456150 2.918014 4.304015 4.624491 5.330653 20 O 2.918330 4.455888 3.864108 3.999014 4.809105 21 C 4.061208 4.060831 4.640344 4.958034 5.605668 22 H 4.939424 4.939060 5.613924 5.807855 6.611263 23 H 4.112014 4.111555 4.815918 5.339257 5.650141 16 17 18 19 20 16 C 0.000000 17 H 1.105216 0.000000 18 H 1.112530 1.762990 0.000000 19 O 3.864074 3.999151 4.809028 0.000000 20 O 4.304104 4.624919 5.330607 2.330193 0.000000 21 C 4.640336 4.958279 5.605531 1.454217 1.454220 22 H 5.613937 5.808141 6.611168 2.076182 2.076187 23 H 4.815846 5.339391 5.649875 2.083285 2.083281 21 22 23 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.097799 1.865556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431995 1.0746670 0.9886909 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7320150845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000082 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.943352132202E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812776 0.003501485 -0.001256837 2 6 -0.012848225 0.004904653 0.010918855 3 6 -0.012848093 -0.004903494 0.010915309 4 6 -0.000814865 -0.003501221 -0.001256882 5 1 0.000812229 -0.000217961 -0.000355680 6 1 0.000811959 0.000217778 -0.000355556 7 6 0.012478546 -0.003633549 -0.012135901 8 1 -0.000830797 0.000272617 0.001218528 9 6 0.012478874 0.003633218 -0.012134747 10 1 -0.000830339 -0.000272943 0.001217634 11 1 -0.000467611 -0.000197568 0.000240661 12 1 -0.000468135 0.000197909 0.000241063 13 6 0.000216978 0.000012311 0.000398972 14 1 0.000462007 -0.000024973 0.000099546 15 1 -0.000251215 0.000119389 -0.000450472 16 6 0.000217669 -0.000012918 0.000396601 17 1 0.000462633 0.000024491 0.000099143 18 1 -0.000251412 -0.000119087 -0.000451356 19 8 0.000650433 0.000535081 0.000984527 20 8 0.000650943 -0.000535051 0.000984107 21 6 0.001065327 -0.000000118 0.000591006 22 1 0.000083996 -0.000000002 0.000057892 23 1 0.000031873 -0.000000048 0.000033586 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848225 RMS 0.004325623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015876 at pt 45 Maximum DWI gradient std dev = 0.018933768 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641406 0.717636 1.442064 2 6 0 -1.067651 1.370574 0.323429 3 6 0 -1.067866 -1.370610 0.323208 4 6 0 -0.641541 -0.717914 1.441950 5 1 0 -0.144877 1.241712 2.253729 6 1 0 -0.145136 -1.242208 2.253554 7 6 0 0.623965 0.683595 -0.996748 8 1 0 0.219890 1.432183 -1.647885 9 6 0 0.623983 -0.683592 -0.996764 10 1 0 0.219925 -1.432189 -1.647902 11 1 0 -0.887449 -2.436325 0.190721 12 1 0 -0.887047 2.436274 0.191082 13 6 0 -2.117721 -0.770989 -0.577712 14 1 0 -2.040935 -1.157552 -1.610150 15 1 0 -3.100582 -1.133198 -0.201344 16 6 0 -2.117723 0.771262 -0.577440 17 1 0 -2.041213 1.158191 -1.609759 18 1 0 -3.100485 1.133333 -0.200674 19 8 0 1.712516 1.165539 -0.245788 20 8 0 1.712501 -1.165531 -0.245763 21 6 0 2.369194 0.000008 0.325668 22 1 0 3.414729 0.000000 -0.006432 23 1 0 2.200754 0.000015 1.410417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363582 0.000000 3 C 2.407172 2.741184 0.000000 4 C 1.435550 2.407165 1.363580 0.000000 5 H 1.086278 2.143403 3.376840 2.178485 0.000000 6 H 2.178483 3.376839 2.143398 1.086279 2.483920 7 C 2.747749 2.253081 2.970578 3.084313 3.386476 8 H 3.286365 2.355343 3.660488 3.861614 3.923255 9 C 3.084239 2.970545 2.253147 2.747737 3.855341 10 H 3.861544 3.660529 2.355307 3.286259 4.744002 11 H 3.402038 3.813471 1.088968 2.139855 4.281983 12 H 2.139863 1.088968 3.813466 3.402036 2.496459 13 C 2.911185 2.549704 1.507778 2.502190 3.995014 14 H 3.845909 3.328278 2.174886 3.386281 4.927583 15 H 3.489114 3.267578 2.112688 2.986597 4.517054 16 C 2.502155 1.507777 2.549702 2.911133 3.482666 17 H 3.386321 2.174890 3.328453 3.846009 4.304603 18 H 2.986379 2.112672 3.267372 3.488802 3.843366 19 O 2.930941 2.845238 3.806092 3.455061 3.115012 20 O 3.454845 3.805924 2.845387 2.930913 3.936005 21 C 3.290143 3.700049 3.700268 3.290292 3.402911 22 H 4.366392 4.698831 4.699031 4.366525 4.395563 23 H 2.931528 3.707081 3.707360 2.931733 2.784776 6 7 8 9 10 6 H 0.000000 7 C 3.855476 0.000000 8 H 4.744137 1.071280 0.000000 9 C 3.386467 1.367187 2.250279 0.000000 10 H 3.923100 2.250287 2.864372 1.071279 0.000000 11 H 2.496442 3.664472 4.424028 2.601272 2.369620 12 H 4.281992 2.601150 2.369664 3.664391 4.424054 13 C 3.482700 3.131812 3.385803 2.774920 2.654633 14 H 4.304582 3.296632 3.437948 2.775368 2.277793 15 H 3.843575 4.219675 4.438377 3.834999 3.634239 16 C 3.994957 2.774952 2.654638 3.131994 3.386101 17 H 4.927698 2.775644 2.277962 3.297150 3.438643 18 H 4.516693 3.835040 3.634367 4.219791 4.438636 19 O 3.936347 1.407535 2.065166 2.273359 3.307861 20 O 3.115009 2.273358 3.307862 1.407529 2.065159 21 C 3.403189 2.293883 3.250469 2.293883 3.250465 22 H 4.395823 3.039143 3.866848 3.039131 3.866828 23 H 2.785175 2.957700 3.915117 2.957710 3.915126 11 12 13 14 15 11 H 0.000000 12 H 4.872600 0.000000 13 C 2.208484 3.520247 0.000000 14 H 2.491772 4.182282 1.105105 0.000000 15 H 2.598041 4.218396 1.113043 1.763002 0.000000 16 C 3.520264 2.208496 1.542251 2.189226 2.175874 17 H 4.182517 2.491711 2.189226 2.315743 2.890736 18 H 4.218196 2.598161 2.175873 2.890921 2.266531 19 O 4.463607 2.926320 4.304769 4.620242 5.334050 20 O 2.926632 4.463349 3.864771 3.993733 4.813397 21 C 4.069355 4.068982 4.641437 4.953441 5.610735 22 H 4.948058 4.947698 5.615050 5.803112 6.615996 23 H 4.118302 4.117846 4.816257 5.334391 5.655627 16 17 18 19 20 16 C 0.000000 17 H 1.105102 0.000000 18 H 1.113045 1.763007 0.000000 19 O 3.864736 3.993865 4.813321 0.000000 20 O 4.304857 4.620664 5.334008 2.331070 0.000000 21 C 4.641429 4.953681 5.610602 1.454734 1.454737 22 H 5.615062 5.803393 6.615904 2.076849 2.076853 23 H 4.816186 5.334522 5.655366 2.083228 2.083224 21 22 23 21 C 0.000000 22 H 1.097012 0.000000 23 H 1.097749 1.865797 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365051 1.0705179 0.9853428 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4392694278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.124587325359E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801181 0.003333236 -0.000937936 2 6 -0.015278105 0.005903062 0.012424996 3 6 -0.015277497 -0.005901610 0.012420942 4 6 -0.000802981 -0.003333267 -0.000938345 5 1 0.000916237 -0.000235194 -0.000388962 6 1 0.000915939 0.000234976 -0.000388770 7 6 0.014688481 -0.003235457 -0.014502511 8 1 -0.000759386 0.000307565 0.001162409 9 6 0.014688064 0.003234894 -0.014500904 10 1 -0.000759027 -0.000307585 0.001162052 11 1 -0.000776845 -0.000311980 0.000449793 12 1 -0.000777057 0.000312094 0.000450069 13 6 -0.000158240 -0.000043477 0.000699774 14 1 0.000623030 -0.000012764 0.000129771 15 1 -0.000375458 0.000156820 -0.000649625 16 6 -0.000157591 0.000042999 0.000697353 17 1 0.000623532 0.000012310 0.000129281 18 1 -0.000375738 -0.000156446 -0.000650384 19 8 0.001159358 0.000630038 0.001177772 20 8 0.001160497 -0.000630034 0.001177390 21 6 0.001361518 -0.000000181 0.000753277 22 1 0.000114089 0.000000025 0.000078277 23 1 0.000048360 -0.000000026 0.000044279 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278105 RMS 0.005054930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010546 at pt 45 Maximum DWI gradient std dev = 0.010359922 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77333 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642133 0.720527 1.441268 2 6 0 -1.081590 1.375887 0.334747 3 6 0 -1.081805 -1.375922 0.334521 4 6 0 -0.642269 -0.720806 1.441154 5 1 0 -0.135072 1.239420 2.249881 6 1 0 -0.135334 -1.239917 2.249707 7 6 0 0.637422 0.680679 -1.009971 8 1 0 0.212217 1.436587 -1.637622 9 6 0 0.637439 -0.680678 -1.009985 10 1 0 0.212255 -1.436593 -1.637641 11 1 0 -0.897046 -2.440043 0.196488 12 1 0 -0.896646 2.439994 0.196852 13 6 0 -2.118057 -0.771043 -0.576986 14 1 0 -2.033809 -1.157583 -1.608817 15 1 0 -3.105174 -1.131534 -0.208937 16 6 0 -2.118059 0.771315 -0.576716 17 1 0 -2.034082 1.158217 -1.608431 18 1 0 -3.105081 1.131674 -0.208274 19 8 0 1.713448 1.165971 -0.244986 20 8 0 1.713433 -1.165963 -0.244962 21 6 0 2.370471 0.000008 0.326369 22 1 0 3.416065 0.000000 -0.005517 23 1 0 2.201316 0.000015 1.410944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359047 0.000000 3 C 2.411078 2.751808 0.000000 4 C 1.441333 2.411070 1.359045 0.000000 5 H 1.086377 2.140621 3.377116 2.180315 0.000000 6 H 2.180312 3.377115 2.140617 1.086378 2.479337 7 C 2.765397 2.290541 2.998834 3.099965 3.396405 8 H 3.274480 2.359631 3.670701 3.855302 3.907961 9 C 3.099890 2.998803 2.290602 2.765383 3.861382 10 H 3.855233 3.670747 2.359596 3.274376 4.732283 11 H 3.406415 3.822891 1.088827 2.137728 4.281994 12 H 2.137736 1.088827 3.822885 3.406413 2.497259 13 C 2.911439 2.552416 1.506832 2.500672 3.995668 14 H 3.842795 3.332060 2.174982 3.380751 4.923451 15 H 3.495694 3.267667 2.109288 2.992891 4.526446 16 C 2.500639 1.506831 2.552411 2.911388 3.484395 17 H 3.380793 2.174986 3.332230 3.842895 4.301094 18 H 2.992681 2.109271 3.267462 3.495388 3.856824 19 O 2.930978 2.862235 3.822366 3.457224 3.105926 20 O 3.457008 3.822200 2.862383 2.930953 3.927731 21 C 3.292102 3.716159 3.716377 3.292252 3.393197 22 H 4.368217 4.715691 4.715890 4.368352 4.385607 23 H 2.933473 3.718696 3.718974 2.933679 2.774644 6 7 8 9 10 6 H 0.000000 7 C 3.861521 0.000000 8 H 4.732419 1.070580 0.000000 9 C 3.396398 1.361357 2.248900 0.000000 10 H 3.907809 2.248906 2.873179 1.070580 0.000000 11 H 2.497242 3.680903 4.429750 2.627849 2.366747 12 H 4.282004 2.627731 2.366790 3.680823 4.429779 13 C 3.484426 3.144461 3.380644 2.790773 2.645430 14 H 4.301069 3.297469 3.431498 2.778778 2.263511 15 H 3.857023 4.234714 4.431870 3.853843 3.624857 16 C 3.995613 2.790806 2.645428 3.144642 3.380943 17 H 4.923568 2.779052 2.263670 3.297984 3.432189 18 H 4.526092 3.853886 3.624979 4.234833 4.432132 19 O 3.928077 1.406606 2.065518 2.270051 3.311556 20 O 3.105927 2.270050 3.311558 1.406601 2.065510 21 C 3.393479 2.291850 3.252550 2.291850 3.252546 22 H 4.385871 3.032014 3.871975 3.032003 3.871954 23 H 2.775048 2.961401 3.913312 2.961410 3.913320 11 12 13 14 15 11 H 0.000000 12 H 4.880037 0.000000 13 C 2.207871 3.521566 0.000000 14 H 2.489189 4.182838 1.105073 0.000000 15 H 2.598537 4.218777 1.113470 1.762999 0.000000 16 C 3.521582 2.207883 1.542358 2.189287 2.174970 17 H 4.183069 2.489129 2.189286 2.315800 2.889426 18 H 4.218580 2.598656 2.174970 2.889609 2.263208 19 O 4.473580 2.937846 4.306121 4.615287 5.338441 20 O 2.938156 4.473325 3.866073 3.987731 4.818865 21 C 4.080121 4.079750 4.643001 4.947994 5.616906 22 H 4.959592 4.959233 5.616724 5.797560 6.621806 23 H 4.126577 4.126122 4.816989 5.328722 5.662443 16 17 18 19 20 16 C 0.000000 17 H 1.105071 0.000000 18 H 1.113472 1.763004 0.000000 19 O 3.866037 3.987860 4.818790 0.000000 20 O 4.306209 4.615705 5.338404 2.331934 0.000000 21 C 4.642992 4.948231 5.616777 1.455197 1.455199 22 H 5.616736 5.797837 6.621717 2.077436 2.077440 23 H 4.816918 5.328852 5.662188 2.083164 2.083160 21 22 23 21 C 0.000000 22 H 1.097003 0.000000 23 H 1.097687 1.866005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291654 1.0659465 0.9817150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1000383055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.157727857847E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711731 0.002769876 -0.000528491 2 6 -0.016170969 0.006190869 0.012701755 3 6 -0.016170213 -0.006189440 0.012697618 4 6 -0.000713187 -0.002770121 -0.000528914 5 1 0.000907898 -0.000227110 -0.000383723 6 1 0.000907598 0.000226885 -0.000383521 7 6 0.015438606 -0.002473857 -0.015417058 8 1 -0.000543394 0.000282096 0.000936851 9 6 0.015437872 0.002473315 -0.015415119 10 1 -0.000543193 -0.000282144 0.000936652 11 1 -0.001065691 -0.000401131 0.000656822 12 1 -0.001065735 0.000401216 0.000657050 13 6 -0.000636519 -0.000098918 0.000977764 14 1 0.000739467 0.000006539 0.000156153 15 1 -0.000468907 0.000171647 -0.000806607 16 6 -0.000636038 0.000098627 0.000975394 17 1 0.000739880 -0.000006972 0.000155624 18 1 -0.000469227 -0.000171226 -0.000807279 19 8 0.001637985 0.000633729 0.001210464 20 8 0.001639453 -0.000633724 0.001210059 21 6 0.001549022 -0.000000181 0.000850409 22 1 0.000136502 0.000000039 0.000096808 23 1 0.000060522 -0.000000014 0.000051288 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170969 RMS 0.005287764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006424 at pt 34 Maximum DWI gradient std dev = 0.007218059 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03112 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642748 0.722789 1.440864 2 6 0 -1.095670 1.381173 0.345780 3 6 0 -1.095884 -1.381207 0.345552 4 6 0 -0.642885 -0.723068 1.440750 5 1 0 -0.125874 1.237291 2.246233 6 1 0 -0.126139 -1.237791 2.246061 7 6 0 0.650912 0.678569 -1.023380 8 1 0 0.207332 1.440216 -1.629997 9 6 0 0.650929 -0.678567 -1.023393 10 1 0 0.207372 -1.440222 -1.630017 11 1 0 -0.909280 -2.444436 0.204190 12 1 0 -0.908880 2.444387 0.204555 13 6 0 -2.118807 -0.771136 -0.576046 14 1 0 -2.025776 -1.157417 -1.607262 15 1 0 -3.110527 -1.129863 -0.217786 16 6 0 -2.118808 0.771408 -0.575778 17 1 0 -2.026045 1.158047 -1.606883 18 1 0 -3.110437 1.130008 -0.217130 19 8 0 1.714654 1.166376 -0.244216 20 8 0 1.714641 -1.166367 -0.244192 21 6 0 2.371860 0.000008 0.327126 22 1 0 3.417575 0.000001 -0.004426 23 1 0 2.201965 0.000015 1.411514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355661 0.000000 3 C 2.414920 2.762380 0.000000 4 C 1.445857 2.414913 1.355660 0.000000 5 H 1.086503 2.138440 3.377875 2.181538 0.000000 6 H 2.181536 3.377873 2.138436 1.086505 2.475082 7 C 2.783525 2.327832 3.027862 3.116157 3.406749 8 H 3.266118 2.367487 3.682607 3.851254 3.895814 9 C 3.116081 3.027833 2.327889 2.783511 3.868383 10 H 3.851186 3.682657 2.367452 3.266016 4.722864 11 H 3.410530 3.832763 1.088697 2.136154 4.282380 12 H 2.136161 1.088696 3.832756 3.410528 2.497724 13 C 2.911784 2.555192 1.505955 2.499624 3.996350 14 H 3.839143 3.335253 2.174457 3.375119 4.918707 15 H 3.503338 3.268418 2.106967 3.000913 4.536845 16 C 2.499593 1.505953 2.555185 2.911734 3.486055 17 H 3.375162 2.174460 3.335417 3.839243 4.296909 18 H 3.000710 2.106950 3.268215 3.503037 3.871341 19 O 2.931486 2.879610 3.838896 3.459350 3.097565 20 O 3.459134 3.838734 2.879757 2.931463 3.920113 21 C 3.294039 3.732524 3.732739 3.294190 3.384157 22 H 4.370070 4.732829 4.733026 4.370206 4.376344 23 H 2.935244 3.730655 3.730932 2.935452 2.765221 6 7 8 9 10 6 H 0.000000 7 C 3.868526 0.000000 8 H 4.723003 1.069979 0.000000 9 C 3.406743 1.357136 2.248108 0.000000 10 H 3.895663 2.248113 2.880439 1.069979 0.000000 11 H 2.497707 3.700579 4.438647 2.656972 2.370585 12 H 4.282390 2.656857 2.370627 3.700500 4.438678 13 C 3.486084 3.158021 3.378137 2.807156 2.640007 14 H 4.296880 3.297942 3.425637 2.781178 2.251099 15 H 3.871532 4.250628 4.428074 3.873141 3.619278 16 C 3.996297 2.807190 2.640002 3.158200 3.378438 17 H 4.918827 2.781452 2.251250 3.298454 3.426323 18 H 4.536498 3.873188 3.619394 4.250750 4.428339 19 O 3.920461 1.405916 2.065768 2.267695 3.314619 20 O 3.097569 2.267695 3.314621 1.405911 2.065761 21 C 3.384444 2.290409 3.254184 2.290408 3.254179 22 H 4.376612 3.025417 3.875870 3.025406 3.875848 23 H 2.765629 2.965621 3.911973 2.965629 3.911981 11 12 13 14 15 11 H 0.000000 12 H 4.888823 0.000000 13 C 2.207183 3.523187 0.000000 14 H 2.486833 4.183674 1.105113 0.000000 15 H 2.598394 4.219110 1.113797 1.762977 0.000000 16 C 3.523203 2.207194 1.542544 2.189287 2.174051 17 H 4.183901 2.486773 2.189286 2.315464 2.887944 18 H 4.218915 2.598513 2.174051 2.888125 2.259871 19 O 4.485985 2.952565 4.308072 4.609634 5.343761 20 O 2.952874 4.485730 3.868030 3.981050 4.825378 21 C 4.093446 4.093076 4.645048 4.941730 5.624065 22 H 4.973979 4.973621 5.618979 5.791267 6.628592 23 H 4.136764 4.136310 4.818105 5.322260 5.670434 16 17 18 19 20 16 C 0.000000 17 H 1.105111 0.000000 18 H 1.113800 1.762982 0.000000 19 O 3.867992 3.981176 4.825304 0.000000 20 O 4.308161 4.610050 5.343730 2.332743 0.000000 21 C 4.645040 4.941965 5.623940 1.455598 1.455600 22 H 5.618991 5.791541 6.628507 2.077949 2.077953 23 H 4.818035 5.322389 5.670184 2.083101 2.083097 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097616 1.866171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214376 1.0610091 0.9778608 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7232968312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.191388947555E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619503 0.002157791 -0.000196494 2 6 -0.016118217 0.005980888 0.012353738 3 6 -0.016117478 -0.005979584 0.012349850 4 6 -0.000620651 -0.002158206 -0.000196856 5 1 0.000835585 -0.000205263 -0.000356990 6 1 0.000835313 0.000205045 -0.000356792 7 6 0.015342263 -0.001757312 -0.015394100 8 1 -0.000282962 0.000231866 0.000647597 9 6 0.015341417 0.001756759 -0.015392080 10 1 -0.000282855 -0.000231933 0.000647508 11 1 -0.001303761 -0.000457303 0.000833598 12 1 -0.001303728 0.000457387 0.000833817 13 6 -0.001111579 -0.000137340 0.001199105 14 1 0.000813486 0.000028150 0.000179119 15 1 -0.000525251 0.000164605 -0.000913648 16 6 -0.001111288 0.000137241 0.001196838 17 1 0.000813834 -0.000028552 0.000178571 18 1 -0.000525598 -0.000164149 -0.000914248 19 8 0.002033620 0.000570875 0.001116394 20 8 0.002035210 -0.000570861 0.001115930 21 6 0.001653661 -0.000000140 0.000899679 22 1 0.000152447 0.000000045 0.000114543 23 1 0.000066035 -0.000000006 0.000054919 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118217 RMS 0.005232710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005228263 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28892 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643292 0.724552 1.440735 2 6 0 -1.109796 1.386275 0.356586 3 6 0 -1.110009 -1.386308 0.356354 4 6 0 -0.643430 -0.724831 1.440620 5 1 0 -0.117420 1.235357 2.242817 6 1 0 -0.117688 -1.235859 2.242647 7 6 0 0.664406 0.677049 -1.036842 8 1 0 0.205193 1.443113 -1.625089 9 6 0 0.664422 -0.677048 -1.036853 10 1 0 0.205234 -1.443120 -1.625110 11 1 0 -0.924034 -2.449364 0.213742 12 1 0 -0.923633 2.449316 0.214110 13 6 0 -2.119972 -0.771254 -0.574911 14 1 0 -2.016942 -1.157040 -1.605469 15 1 0 -3.116474 -1.128324 -0.227726 16 6 0 -2.119973 0.771527 -0.574645 17 1 0 -2.017207 1.157666 -1.605095 18 1 0 -3.116388 1.128473 -0.227076 19 8 0 1.716125 1.166733 -0.243521 20 8 0 1.716113 -1.166724 -0.243498 21 6 0 2.373353 0.000007 0.327933 22 1 0 3.419261 0.000001 -0.003121 23 1 0 2.202651 0.000015 1.412117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353101 0.000000 3 C 2.418561 2.772583 0.000000 4 C 1.449384 2.418553 1.353100 0.000000 5 H 1.086646 2.136692 3.378920 2.182326 0.000000 6 H 2.182323 3.378919 2.136689 1.086647 2.471216 7 C 2.801913 2.364833 3.057284 3.132654 3.417473 8 H 3.261217 2.378963 3.696146 3.849509 3.886894 9 C 3.132577 3.057258 2.364885 2.801898 3.876184 10 H 3.849442 3.696201 2.378926 3.261115 4.715846 11 H 3.414391 3.842790 1.088583 2.134943 4.283099 12 H 2.134949 1.088582 3.842782 3.414389 2.497865 13 C 2.912189 2.557944 1.505181 2.498939 3.997036 14 H 3.834926 3.337817 2.173440 3.369272 4.913354 15 H 3.511914 3.269769 2.105613 3.010338 4.548065 16 C 2.498910 1.505179 2.557936 2.912140 3.487614 17 H 3.369319 2.173442 3.337977 3.835028 4.292046 18 H 3.010141 2.105596 3.269567 3.511619 3.886593 19 O 2.932421 2.897267 3.855503 3.461481 3.090061 20 O 3.461265 3.855343 2.897413 2.932399 3.913259 21 C 3.295973 3.748984 3.749198 3.296125 3.375917 22 H 4.371959 4.750106 4.750301 4.372097 4.367889 23 H 2.936863 3.742749 3.743026 2.937072 2.756603 6 7 8 9 10 6 H 0.000000 7 C 3.876331 0.000000 8 H 4.715987 1.069470 0.000000 9 C 3.417468 1.354097 2.247665 0.000000 10 H 3.886744 2.247669 2.886233 1.069470 0.000000 11 H 2.497848 3.723111 4.450599 2.688546 2.380997 12 H 4.283109 2.688434 2.381039 3.723033 4.450632 13 C 3.487640 3.172338 3.378268 2.824024 2.638353 14 H 4.292013 3.298006 3.420389 2.782701 2.240601 15 H 3.886776 4.267212 4.427006 3.892751 3.617391 16 C 3.996984 2.824061 2.638344 3.172516 3.378568 17 H 4.913477 2.782976 2.240746 3.298516 3.421072 18 H 4.547725 3.892802 3.617505 4.267337 4.427275 19 O 3.913611 1.405439 2.065921 2.266050 3.317064 20 O 3.090068 2.266050 3.317066 1.405435 2.065914 21 C 3.376208 2.289430 3.255421 2.289429 3.255416 22 H 4.368161 3.019304 3.878607 3.019294 3.878585 23 H 2.757016 2.970181 3.911137 2.970188 3.911146 11 12 13 14 15 11 H 0.000000 12 H 4.898679 0.000000 13 C 2.206420 3.525032 0.000000 14 H 2.484769 4.184733 1.105213 0.000000 15 H 2.597467 4.219393 1.114025 1.762944 0.000000 16 C 3.525047 2.206431 1.542781 2.189196 2.173200 17 H 4.184956 2.484707 2.189195 2.314706 2.886396 18 H 4.219200 2.597585 2.173200 2.886575 2.256797 19 O 4.500631 2.970314 4.310598 4.603326 5.349911 20 O 2.970624 4.500379 3.870630 3.973758 4.832765 21 C 4.109162 4.108793 4.647573 4.934722 5.632059 22 H 4.991055 4.990697 5.621822 5.784338 6.636219 23 H 4.148700 4.148246 4.819565 5.315032 5.679377 16 17 18 19 20 16 C 0.000000 17 H 1.105211 0.000000 18 H 1.114028 1.762948 0.000000 19 O 3.870592 3.973882 4.832693 0.000000 20 O 4.310688 4.603739 5.349885 2.333457 0.000000 21 C 4.647565 4.934955 5.631937 1.455938 1.455939 22 H 5.621833 5.784609 6.636137 2.078396 2.078399 23 H 4.819495 5.315160 5.679133 2.083046 2.083041 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097541 1.866290 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135391 1.0557600 0.9738282 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3177520914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.224246753880E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549651 0.001627989 0.000029597 2 6 -0.015518385 0.005467330 0.011694769 3 6 -0.015517728 -0.005466222 0.011691295 4 6 -0.000550519 -0.001628525 0.000029328 5 1 0.000731706 -0.000176875 -0.000318870 6 1 0.000731474 0.000176678 -0.000318682 7 6 0.014776653 -0.001205407 -0.014791516 8 1 -0.000035473 0.000177731 0.000359366 9 6 0.014775821 0.001204839 -0.014789571 10 1 -0.000035431 -0.000177812 0.000359354 11 1 -0.001478231 -0.000480964 0.000966695 12 1 -0.001478162 0.000481058 0.000966916 13 6 -0.001525142 -0.000153829 0.001352838 14 1 0.000849430 0.000048416 0.000198769 15 1 -0.000547168 0.000141697 -0.000971978 16 6 -0.001525014 0.000153910 0.001350692 17 1 0.000849725 -0.000048781 0.000198220 18 1 -0.000547525 -0.000141223 -0.000972513 19 8 0.002334091 0.000467647 0.000931101 20 8 0.002335684 -0.000467619 0.000930565 21 6 0.001696787 -0.000000082 0.000916069 22 1 0.000163107 0.000000047 0.000131802 23 1 0.000063952 -0.000000003 0.000055754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518385 RMS 0.005015151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002340 at pt 34 Maximum DWI gradient std dev = 0.003920125 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54674 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643799 0.725929 1.440794 2 6 0 -1.123908 1.391079 0.367201 3 6 0 -1.124121 -1.391110 0.366966 4 6 0 -0.643938 -0.726208 1.440680 5 1 0 -0.109796 1.233638 2.239664 6 1 0 -0.110067 -1.234142 2.239496 7 6 0 0.677891 0.675952 -1.050243 8 1 0 0.205622 1.445358 -1.622810 9 6 0 0.677906 -0.675952 -1.050252 10 1 0 0.205663 -1.445366 -1.622830 11 1 0 -0.941102 -2.454668 0.224985 12 1 0 -0.940700 2.454621 0.225356 13 6 0 -2.121540 -0.771383 -0.573603 14 1 0 -2.007441 -1.156455 -1.603421 15 1 0 -3.122846 -1.127024 -0.238557 16 6 0 -2.121541 0.771655 -0.573339 17 1 0 -2.007704 1.157077 -1.603053 18 1 0 -3.122765 1.127179 -0.237912 19 8 0 1.717850 1.167028 -0.242944 20 8 0 1.717839 -1.167020 -0.242921 21 6 0 2.374939 0.000007 0.328786 22 1 0 3.421123 0.000002 -0.001560 23 1 0 2.203307 0.000015 1.412745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351122 0.000000 3 C 2.421914 2.782189 0.000000 4 C 1.452137 2.421907 1.351122 0.000000 5 H 1.086794 2.135258 3.380112 2.182815 0.000000 6 H 2.182813 3.380111 2.135255 1.086795 2.467781 7 C 2.820395 2.401465 3.086823 3.149283 3.428550 8 H 3.259565 2.393897 3.711196 3.849990 3.881111 9 C 3.149204 3.086798 2.401512 2.820379 3.884657 10 H 3.849922 3.711253 2.393859 3.259464 4.711204 11 H 3.418007 3.852714 1.088489 2.133961 4.284110 12 H 2.133968 1.088488 3.852706 3.418005 2.497727 13 C 2.912637 2.560590 1.504519 2.498536 3.997711 14 H 3.830161 3.339747 2.172037 3.363154 4.907434 15 H 3.521269 3.271626 2.105066 3.020841 4.559910 16 C 2.498509 1.504518 2.560581 2.912590 3.489059 17 H 3.363203 2.172039 3.339904 3.830266 4.286536 18 H 3.020650 2.105049 3.271427 3.520979 3.902268 19 O 2.933757 2.915144 3.872062 3.463665 3.083516 20 O 3.463450 3.871904 2.915290 2.933737 3.907255 21 C 3.297924 3.765433 3.765645 3.298077 3.368562 22 H 4.373894 4.767430 4.767625 4.374032 4.360314 23 H 2.938325 3.754808 3.755084 2.938534 2.748831 6 7 8 9 10 6 H 0.000000 7 C 3.884807 0.000000 8 H 4.711347 1.069045 0.000000 9 C 3.428546 1.351904 2.247405 0.000000 10 H 3.880962 2.247408 2.890724 1.069045 0.000000 11 H 2.497710 3.748083 4.465369 2.722361 2.397537 12 H 4.284120 2.722251 2.397578 3.748005 4.465404 13 C 3.489083 3.187284 3.380896 2.841338 2.640266 14 H 4.286499 3.297686 3.415766 2.783517 2.231967 15 H 3.902443 4.284293 4.428545 3.912548 3.618913 16 C 3.997661 2.841376 2.640256 3.187462 3.381197 17 H 4.907560 2.783792 2.232108 3.298194 3.416445 18 H 4.559576 3.912604 3.619025 4.284422 4.428816 19 O 3.907610 1.405134 2.065994 2.264907 3.318945 20 O 3.083527 2.264907 3.318947 1.405131 2.065987 21 C 3.368856 2.288797 3.256332 2.288796 3.256327 22 H 4.360590 3.013630 3.880329 3.013621 3.880308 23 H 2.749247 2.974911 3.910800 2.974918 3.910808 11 12 13 14 15 11 H 0.000000 12 H 4.909288 0.000000 13 C 2.205589 3.527012 0.000000 14 H 2.483043 4.185956 1.105362 0.000000 15 H 2.595673 4.219616 1.114159 1.762909 0.000000 16 C 3.527027 2.205600 1.543038 2.188994 2.172481 17 H 4.186176 2.482981 2.188992 2.313532 2.884877 18 H 4.219425 2.595790 2.172481 2.885055 2.254203 19 O 4.517263 2.990834 4.313663 4.596440 5.356775 20 O 2.991144 4.517011 3.873849 3.965953 4.840852 21 C 4.127025 4.126656 4.650556 4.927076 5.640720 22 H 5.010562 5.010205 5.625245 5.776908 6.644539 23 H 4.162157 4.161702 4.821300 5.307078 5.689018 16 17 18 19 20 16 C 0.000000 17 H 1.105360 0.000000 18 H 1.114162 1.762914 0.000000 19 O 3.873810 3.966074 4.840781 0.000000 20 O 4.313754 4.596853 5.356754 2.334048 0.000000 21 C 4.650549 4.927309 5.640603 1.456221 1.456222 22 H 5.625256 5.777176 6.644461 2.078788 2.078791 23 H 4.821231 5.307207 5.688779 2.083002 2.082997 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097462 1.866369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056388 1.0502469 0.9696558 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8910027601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.255575585845E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506491 0.001208867 0.000171287 2 6 -0.014627010 0.004802046 0.010887848 3 6 -0.014626466 -0.004801147 0.010884863 4 6 -0.000507107 -0.001209486 0.000171129 5 1 0.000617259 -0.000146532 -0.000275857 6 1 0.000617072 0.000146360 -0.000275690 7 6 0.013963954 -0.000814618 -0.013853942 8 1 0.000172283 0.000129779 0.000106978 9 6 0.013963188 0.000814047 -0.013852185 10 1 0.000172283 -0.000129860 0.000107021 11 1 -0.001587726 -0.000476209 0.001052971 12 1 -0.001587650 0.000476308 0.001053198 13 6 -0.001852612 -0.000150772 0.001440892 14 1 0.000852779 0.000064947 0.000214922 15 1 -0.000541920 0.000110705 -0.000988045 16 6 -0.001852611 0.000151015 0.001438876 17 1 0.000853034 -0.000065273 0.000214386 18 1 -0.000542274 -0.000110227 -0.000988520 19 8 0.002549923 0.000348654 0.000688275 20 8 0.002551480 -0.000348620 0.000687700 21 6 0.001694468 -0.000000030 0.000910814 22 1 0.000169544 0.000000048 0.000148645 23 1 0.000054598 -0.000000002 0.000054434 ------------------------------------------------------------------- Cartesian Forces: Max 0.014627010 RMS 0.004711291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064818 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80457 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644301 0.727007 1.440989 2 6 0 -1.137979 1.395508 0.377650 3 6 0 -1.138191 -1.395539 0.377412 4 6 0 -0.644440 -0.727287 1.440874 5 1 0 -0.103045 1.232147 2.236798 6 1 0 -0.103318 -1.232653 2.236632 7 6 0 0.691364 0.675153 -1.063498 8 1 0 0.208368 1.447052 -1.622954 9 6 0 0.691378 -0.675153 -1.063506 10 1 0 0.208409 -1.447060 -1.622974 11 1 0 -0.960222 -2.460182 0.237715 12 1 0 -0.959819 2.460136 0.238088 13 6 0 -2.123490 -0.771508 -0.572148 14 1 0 -1.997430 -1.155682 -1.601107 15 1 0 -3.129497 -1.126029 -0.250070 16 6 0 -2.123491 0.771780 -0.571886 17 1 0 -1.997690 1.156301 -1.600745 18 1 0 -3.129419 1.126189 -0.249430 19 8 0 1.719823 1.167254 -0.242523 20 8 0 1.719813 -1.167246 -0.242500 21 6 0 2.376610 0.000007 0.329684 22 1 0 3.423162 0.000002 0.000300 23 1 0 2.203859 0.000015 1.413385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349556 0.000000 3 C 2.424938 2.791047 0.000000 4 C 1.454294 2.424930 1.349556 0.000000 5 H 1.086939 2.134058 3.381357 2.183113 0.000000 6 H 2.183111 3.381356 2.134055 1.086940 2.464800 7 C 2.838864 2.437686 3.116289 3.165927 3.439954 8 H 3.260867 2.411995 3.727600 3.852541 3.878253 9 C 3.165847 3.116266 2.437729 2.838846 3.893701 10 H 3.852473 3.727660 2.411955 3.260765 4.708820 11 H 3.421380 3.862321 1.088417 2.133128 4.285367 12 H 2.133134 1.088417 3.862312 3.421378 2.497370 13 C 2.913120 2.563065 1.503959 2.498360 3.998375 14 H 3.824895 3.341063 2.170336 3.356747 4.901013 15 H 3.531234 3.273885 2.105153 3.032126 4.572188 16 C 2.498334 1.503958 2.563056 2.913074 3.490393 17 H 3.356800 2.170339 3.341217 3.825002 4.280440 18 H 3.031942 2.105136 3.273687 3.530952 3.918098 19 O 2.935492 2.933214 3.888505 3.465957 3.078002 20 O 3.465742 3.888350 2.933359 2.935474 3.902155 21 C 3.299914 3.781806 3.782017 3.300068 3.362134 22 H 4.375885 4.784750 4.784943 4.376024 4.353646 23 H 2.939607 3.766699 3.766975 2.939818 2.741891 6 7 8 9 10 6 H 0.000000 7 C 3.893854 0.000000 8 H 4.708967 1.068693 0.000000 9 C 3.439950 1.350306 2.247228 0.000000 10 H 3.878105 2.247231 2.894112 1.068693 0.000000 11 H 2.497354 3.775079 4.482652 2.758131 2.419561 12 H 4.285377 2.758025 2.419603 3.775002 4.482688 13 C 3.490415 3.202758 3.385818 2.859056 2.645441 14 H 4.280399 3.297058 3.411780 2.783813 2.225107 15 H 3.918266 4.301732 4.432482 3.932436 3.623470 16 C 3.998328 2.859096 2.645430 3.202936 3.386118 17 H 4.901143 2.784089 2.225246 3.297566 3.412456 18 H 4.571862 3.932496 3.623581 4.301865 4.432756 19 O 3.902513 1.404952 2.066004 2.264106 3.320340 20 O 3.078016 2.264106 3.320342 1.404949 2.065998 21 C 3.362431 2.288412 3.256994 2.288411 3.256989 22 H 4.353926 3.008357 3.881212 3.008348 3.881191 23 H 2.742311 2.979664 3.910914 2.979670 3.910923 11 12 13 14 15 11 H 0.000000 12 H 4.920318 0.000000 13 C 2.204698 3.529041 0.000000 14 H 2.481690 4.187292 1.105548 0.000000 15 H 2.593000 4.219760 1.114212 1.762883 0.000000 16 C 3.529055 2.204708 1.543288 2.188675 2.171933 17 H 4.187508 2.481627 2.188672 2.311983 2.883460 18 H 4.219571 2.593116 2.171932 2.883637 2.252217 19 O 4.535589 3.013804 4.317234 4.589091 5.364243 20 O 3.014114 4.535338 3.877661 3.957757 4.849491 21 C 4.146739 4.146370 4.653971 4.918922 5.649892 22 H 5.032189 5.031831 5.629234 5.769135 6.653417 23 H 4.176861 4.176407 4.823228 5.298454 5.699099 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 H 1.114214 1.762887 0.000000 19 O 3.877621 3.957877 4.849421 0.000000 20 O 4.317326 4.589502 5.364228 2.334500 0.000000 21 C 4.653964 4.919154 5.649780 1.456453 1.456454 22 H 5.629245 5.769402 6.653343 2.079135 2.079138 23 H 4.823161 5.298583 5.698865 2.082971 2.082967 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097384 1.866416 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978572 1.0445084 0.9653714 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4491105781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.284996842844E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488728 0.000891099 0.000256921 2 6 -0.013600839 0.004090314 0.010023115 3 6 -0.013600403 -0.004089621 0.010020616 4 6 -0.000489132 -0.000891769 0.000256862 5 1 0.000505167 -0.000117160 -0.000232386 6 1 0.000505026 0.000117015 -0.000232237 7 6 0.013032932 -0.000548331 -0.012745861 8 1 0.000332217 0.000091567 -0.000094893 9 6 0.013032270 0.000547765 -0.012744328 10 1 0.000332187 -0.000091646 -0.000094815 11 1 -0.001637417 -0.000449015 0.001095504 12 1 -0.001637340 0.000449119 0.001095730 13 6 -0.002090346 -0.000133979 0.001471888 14 1 0.000829554 0.000076519 0.000227387 15 1 -0.000517828 0.000078535 -0.000970423 16 6 -0.002090437 0.000134353 0.001469999 17 1 0.000829776 -0.000076804 0.000226874 18 1 -0.000518168 -0.000078064 -0.000970844 19 8 0.002699935 0.000233377 0.000416644 20 8 0.002701417 -0.000233338 0.000416039 21 6 0.001658438 0.000000019 0.000891661 22 1 0.000172616 0.000000047 0.000165048 23 1 0.000039104 -0.000000001 0.000051502 ------------------------------------------------------------------- Cartesian Forces: Max 0.013600839 RMS 0.004367870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547680 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06241 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644828 0.727855 1.441286 2 6 0 -1.151997 1.399521 0.387948 3 6 0 -1.152209 -1.399551 0.387707 4 6 0 -0.644968 -0.728136 1.441171 5 1 0 -0.097169 1.230885 2.234230 6 1 0 -0.097443 -1.231392 2.234066 7 6 0 0.704829 0.674565 -1.076544 8 1 0 0.213154 1.448301 -1.625249 9 6 0 0.704843 -0.674565 -1.076550 10 1 0 0.213194 -1.448310 -1.625267 11 1 0 -0.981098 -2.465745 0.251706 12 1 0 -0.980694 2.465700 0.252082 13 6 0 -2.125798 -0.771617 -0.570570 14 1 0 -1.987072 -1.154752 -1.598518 15 1 0 -3.136307 -1.125356 -0.262066 16 6 0 -2.125799 0.771891 -0.570311 17 1 0 -1.987329 1.155368 -1.598164 18 1 0 -3.136234 1.125522 -0.261430 19 8 0 1.722049 1.167411 -0.242292 20 8 0 1.722040 -1.167402 -0.242270 21 6 0 2.378359 0.000007 0.330626 22 1 0 3.425378 0.000003 0.002509 23 1 0 2.204224 0.000015 1.414027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348287 0.000000 3 C 2.427616 2.799072 0.000000 4 C 1.455991 2.427609 1.348287 0.000000 5 H 1.087074 2.133040 3.382595 2.183298 0.000000 6 H 2.183296 3.382594 2.133037 1.087075 2.462277 7 C 2.857251 2.473480 3.145565 3.182517 3.451654 8 H 3.264784 2.432895 3.745193 3.856965 3.878034 9 C 3.182435 3.145543 2.473519 2.857233 3.903233 10 H 3.856896 3.745254 2.432852 3.264681 4.708517 11 H 3.424508 3.871440 1.088368 2.132392 4.286817 12 H 2.132398 1.088367 3.871431 3.424505 2.496857 13 C 2.913632 2.565324 1.503487 2.498370 3.999032 14 H 3.819193 3.341812 2.168413 3.350068 4.894176 15 H 3.541647 3.276432 2.105714 3.043940 4.584727 16 C 2.498346 1.503485 2.565314 2.913589 3.491628 17 H 3.350124 2.168416 3.341963 3.819303 4.273833 18 H 3.043761 2.105697 3.276237 3.541370 3.933870 19 O 2.937644 2.951477 3.904811 3.468417 3.073556 20 O 3.468202 3.904658 2.951622 2.937628 3.897994 21 C 3.301967 3.798070 3.798280 3.302122 3.356636 22 H 4.377948 4.802039 4.802232 4.378088 4.347871 23 H 2.940679 3.778317 3.778592 2.940890 2.735723 6 7 8 9 10 6 H 0.000000 7 C 3.903390 0.000000 8 H 4.708666 1.068405 0.000000 9 C 3.451651 1.349130 2.247084 0.000000 10 H 3.877886 2.247087 2.896611 1.068405 0.000000 11 H 2.496842 3.803701 4.502105 2.795529 2.446331 12 H 4.286827 2.795426 2.446374 3.803626 4.502143 13 C 3.491647 3.218681 3.392798 2.877145 2.653523 14 H 4.273789 3.296239 3.408459 2.783781 2.219924 15 H 3.934032 4.319423 4.438566 3.952345 3.630672 16 C 3.998987 2.877187 2.653512 3.218858 3.393098 17 H 4.894310 2.784058 2.220061 3.296745 3.409131 18 H 4.584408 3.952409 3.630783 4.319561 4.438843 19 O 3.898353 1.404852 2.065970 2.263530 3.321334 20 O 3.073573 2.263531 3.321335 1.404849 2.065963 21 C 3.356936 2.288199 3.257470 2.288198 3.257465 22 H 4.348154 3.003460 3.881436 3.003452 3.881416 23 H 2.736146 2.984317 3.911405 2.984322 3.911413 11 12 13 14 15 11 H 0.000000 12 H 4.931445 0.000000 13 C 2.203757 3.531040 0.000000 14 H 2.480729 4.188698 1.105764 0.000000 15 H 2.589504 4.219798 1.114197 1.762870 0.000000 16 C 3.531053 2.203766 1.543508 2.188243 2.171563 17 H 4.188911 2.480664 2.188240 2.310119 2.882188 18 H 4.219611 2.589618 2.171563 2.882365 2.250878 19 O 4.555311 3.038878 4.321287 4.581415 5.372224 20 O 3.039188 4.555062 3.882046 3.949314 4.858569 21 C 4.167987 4.167619 4.657788 4.910402 5.659440 22 H 5.055595 5.055237 5.633771 5.761194 6.662743 23 H 4.192521 4.192067 4.825260 5.289222 5.709379 16 17 18 19 20 16 C 0.000000 17 H 1.105762 0.000000 18 H 1.114199 1.762875 0.000000 19 O 3.882005 3.949433 4.858501 0.000000 20 O 4.321381 4.581826 5.372215 2.334813 0.000000 21 C 4.657782 4.910633 5.659332 1.456643 1.456643 22 H 5.633782 5.761460 6.662672 2.079447 2.079450 23 H 4.825193 5.289352 5.709151 2.082955 2.082951 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097306 1.866441 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902747 1.0385733 0.9609922 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9966018055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.312335932651E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494457 0.000655260 0.000308767 2 6 -0.012532216 0.003398711 0.009152596 3 6 -0.012531882 -0.003398197 0.009150556 4 6 -0.000494680 -0.000655954 0.000308790 5 1 0.000402653 -0.000090581 -0.000191413 6 1 0.000402552 0.000090461 -0.000191285 7 6 0.012058143 -0.000369691 -0.011575145 8 1 0.000446203 0.000063166 -0.000244333 9 6 0.012057590 0.000369141 -0.011573848 10 1 0.000446154 -0.000063239 -0.000244233 11 1 -0.001635816 -0.000405955 0.001100607 12 1 -0.001635747 0.000406060 0.001100827 13 6 -0.002246032 -0.000109988 0.001457901 14 1 0.000785936 0.000082833 0.000236050 15 1 -0.000482331 0.000049911 -0.000927861 16 6 -0.002246181 0.000110462 0.001456139 17 1 0.000786128 -0.000083081 0.000235569 18 1 -0.000482648 -0.000049459 -0.000928234 19 8 0.002802818 0.000134312 0.000138448 20 8 0.002804214 -0.000134275 0.000137832 21 6 0.001597555 0.000000058 0.000863920 22 1 0.000173020 0.000000046 0.000180940 23 1 0.000019026 -0.000000001 0.000047411 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532216 RMS 0.004013304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32026 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645415 0.728524 1.441670 2 6 0 -1.165968 1.403101 0.398108 3 6 0 -1.166179 -1.403130 0.397865 4 6 0 -0.645555 -0.728806 1.441555 5 1 0 -0.092142 1.229845 2.231962 6 1 0 -0.092417 -1.230354 2.231799 7 6 0 0.718292 0.674126 -1.089340 8 1 0 0.219712 1.449204 -1.629397 9 6 0 0.718304 -0.674128 -1.089344 10 1 0 0.219752 -1.449214 -1.629414 11 1 0 -1.003422 -2.471210 0.266728 12 1 0 -1.003017 2.471167 0.267107 13 6 0 -2.128441 -0.771705 -0.568892 14 1 0 -1.976531 -1.153704 -1.595652 15 1 0 -3.143194 -1.124989 -0.274362 16 6 0 -2.128442 0.771979 -0.568634 17 1 0 -1.976786 1.154317 -1.595304 18 1 0 -3.143125 1.125161 -0.273732 19 8 0 1.724538 1.167503 -0.242282 20 8 0 1.724531 -1.167494 -0.242260 21 6 0 2.380174 0.000008 0.331614 22 1 0 3.427774 0.000003 0.005122 23 1 0 2.204319 0.000015 1.414662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347238 0.000000 3 C 2.429954 2.806231 0.000000 4 C 1.457331 2.429946 1.347238 0.000000 5 H 1.087196 2.132168 3.383788 2.183420 0.000000 6 H 2.183418 3.383788 2.132165 1.087197 2.460199 7 C 2.875528 2.508851 3.174587 3.199019 3.463621 8 H 3.270974 2.456218 3.763814 3.863050 3.880137 9 C 3.198936 3.174566 2.508887 2.875509 3.913184 10 H 3.862980 3.763876 2.456173 3.270870 4.710080 11 H 3.427383 3.879944 1.088339 2.131726 4.288401 12 H 2.131732 1.088338 3.879936 3.427380 2.496242 13 C 2.914174 2.567338 1.503085 2.498537 3.999687 14 H 3.813132 3.342057 2.166332 3.343152 4.887009 15 H 3.552348 3.279158 2.106618 3.056065 4.597371 16 C 2.498515 1.503084 2.567328 2.914133 3.492778 17 H 3.343211 2.166335 3.342206 3.813246 4.266796 18 H 3.055892 2.106601 3.278966 3.552078 3.949425 19 O 2.940250 2.969954 3.920993 3.471114 3.070194 20 O 3.470900 3.920843 2.970099 2.940235 3.894779 21 C 3.304111 3.814212 3.814421 3.304266 3.352039 22 H 4.380100 4.819293 4.819485 4.380241 4.342941 23 H 2.941503 3.789574 3.789848 2.941715 2.730237 6 7 8 9 10 6 H 0.000000 7 C 3.913343 0.000000 8 H 4.710232 1.068171 0.000000 9 C 3.463618 1.348254 2.246951 0.000000 10 H 3.879989 2.246953 2.898418 1.068171 0.000000 11 H 2.496228 3.833583 4.523383 2.834216 2.477092 12 H 4.288410 2.834115 2.477136 3.833509 4.523422 13 C 3.492795 3.234993 3.401607 2.895574 2.664157 14 H 4.266748 3.295358 3.405841 2.783609 2.216331 15 H 3.949580 4.337289 4.446540 3.972233 3.640149 16 C 3.999645 2.895618 2.664147 3.235171 3.401906 17 H 4.887148 2.783887 2.216466 3.295864 3.406511 18 H 4.597059 3.972302 3.640261 4.337430 4.446821 19 O 3.895140 1.404799 2.065901 2.263101 3.322007 20 O 3.070214 2.263101 3.322008 1.404797 2.065895 21 C 3.352342 2.288100 3.257811 2.288098 3.257806 22 H 4.343227 2.998930 3.881172 2.998922 3.881153 23 H 2.730663 2.988767 3.912175 2.988772 3.912183 11 12 13 14 15 11 H 0.000000 12 H 4.942378 0.000000 13 C 2.202781 3.532944 0.000000 14 H 2.480166 4.190143 1.106000 0.000000 15 H 2.585288 4.219702 1.114128 1.762876 0.000000 16 C 3.532956 2.202790 1.543685 2.187716 2.171360 17 H 4.190352 2.480100 2.187712 2.308021 2.881081 18 H 4.219516 2.585402 2.171360 2.881257 2.250150 19 O 4.576144 3.065709 4.325812 4.573569 5.380647 20 O 3.066018 4.575896 3.886994 3.940776 4.868016 21 C 4.190447 4.190080 4.661980 4.901662 5.669252 22 H 5.080436 5.080078 5.638843 5.753263 6.672431 23 H 4.208837 4.208382 4.827302 5.279448 5.719644 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 H 1.114130 1.762881 0.000000 19 O 3.886953 3.940894 4.867949 0.000000 20 O 4.325907 4.573979 5.380644 2.334997 0.000000 21 C 4.661975 4.901892 5.669149 1.456798 1.456798 22 H 5.638855 5.753527 6.672365 2.079730 2.079732 23 H 4.827237 5.279579 5.719422 2.082950 2.082946 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829403 1.0324617 0.9565262 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5366357971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo4.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.337540268757E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521943 0.000482123 0.000341515 2 6 -0.011472993 0.002765105 0.008306205 3 6 -0.011472745 -0.002764737 0.008304572 4 6 -0.000522019 -0.000482821 0.000341599 5 1 0.000312979 -0.000067792 -0.000154670 6 1 0.000312916 0.000067696 -0.000154563 7 6 0.011083026 -0.000250260 -0.010410129 8 1 0.000520615 0.000043042 -0.000346499 9 6 0.011082574 0.000249736 -0.010409056 10 1 0.000520555 -0.000043108 -0.000346389 11 1 -0.001592799 -0.000353371 0.001075794 12 1 -0.001592739 0.000353472 0.001076002 13 6 -0.002332342 -0.000084401 0.001412018 14 1 0.000727832 0.000084322 0.000240989 15 1 -0.000441217 0.000027175 -0.000868159 16 6 -0.002332517 0.000084941 0.001410383 17 1 0.000727998 -0.000084537 0.000240545 18 1 -0.000441506 -0.000026748 -0.000868489 19 8 0.002873384 0.000057311 -0.000130558 20 8 0.002874691 -0.000057278 -0.000131166 21 6 0.001518900 0.000000085 0.000831319 22 1 0.000171322 0.000000045 0.000196186 23 1 -0.000003973 -0.000000001 0.000042551 ------------------------------------------------------------------- Cartesian Forces: Max 0.011472993 RMS 0.003664400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002271195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57812 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02760 -2.57812 2 -0.02508 -2.32026 3 -0.02235 -2.06241 4 -0.01940 -1.80457 5 -0.01627 -1.54674 6 -0.01299 -1.28892 7 -0.00962 -1.03112 8 -0.00631 -0.77333 9 -0.00328 -0.51555 10 -0.00096 -0.25779 11 0.00000 0.00000 12 -0.00121 0.25789 13 -0.00504 0.51572 14 -0.01117 0.77357 15 -0.01888 1.03140 16 -0.02758 1.28924 17 -0.03680 1.54708 18 -0.04626 1.80492 19 -0.05570 2.06277 20 -0.06490 2.32062 21 -0.07368 2.57847 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645415 0.728524 1.441670 2 6 0 -1.165968 1.403101 0.398108 3 6 0 -1.166179 -1.403130 0.397865 4 6 0 -0.645555 -0.728806 1.441555 5 1 0 -0.092142 1.229845 2.231962 6 1 0 -0.092417 -1.230354 2.231799 7 6 0 0.718292 0.674126 -1.089340 8 1 0 0.219712 1.449204 -1.629397 9 6 0 0.718304 -0.674128 -1.089344 10 1 0 0.219752 -1.449214 -1.629414 11 1 0 -1.003422 -2.471210 0.266728 12 1 0 -1.003017 2.471167 0.267107 13 6 0 -2.128441 -0.771705 -0.568892 14 1 0 -1.976531 -1.153704 -1.595652 15 1 0 -3.143194 -1.124989 -0.274362 16 6 0 -2.128442 0.771979 -0.568634 17 1 0 -1.976786 1.154317 -1.595304 18 1 0 -3.143125 1.125161 -0.273732 19 8 0 1.724538 1.167503 -0.242282 20 8 0 1.724531 -1.167494 -0.242260 21 6 0 2.380174 0.000008 0.331614 22 1 0 3.427774 0.000003 0.005122 23 1 0 2.204319 0.000015 1.414662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347238 0.000000 3 C 2.429954 2.806231 0.000000 4 C 1.457331 2.429946 1.347238 0.000000 5 H 1.087196 2.132168 3.383788 2.183420 0.000000 6 H 2.183418 3.383788 2.132165 1.087197 2.460199 7 C 2.875528 2.508851 3.174587 3.199019 3.463621 8 H 3.270974 2.456218 3.763814 3.863050 3.880137 9 C 3.198936 3.174566 2.508887 2.875509 3.913184 10 H 3.862980 3.763876 2.456173 3.270870 4.710080 11 H 3.427383 3.879944 1.088339 2.131726 4.288401 12 H 2.131732 1.088338 3.879936 3.427380 2.496242 13 C 2.914174 2.567338 1.503085 2.498537 3.999687 14 H 3.813132 3.342057 2.166332 3.343152 4.887009 15 H 3.552348 3.279158 2.106618 3.056065 4.597371 16 C 2.498515 1.503084 2.567328 2.914133 3.492778 17 H 3.343211 2.166335 3.342206 3.813246 4.266796 18 H 3.055892 2.106601 3.278966 3.552078 3.949425 19 O 2.940250 2.969954 3.920993 3.471114 3.070194 20 O 3.470900 3.920843 2.970099 2.940235 3.894779 21 C 3.304111 3.814212 3.814421 3.304266 3.352039 22 H 4.380100 4.819293 4.819485 4.380241 4.342941 23 H 2.941503 3.789574 3.789848 2.941715 2.730237 6 7 8 9 10 6 H 0.000000 7 C 3.913343 0.000000 8 H 4.710232 1.068171 0.000000 9 C 3.463618 1.348254 2.246951 0.000000 10 H 3.879989 2.246953 2.898418 1.068171 0.000000 11 H 2.496228 3.833583 4.523383 2.834216 2.477092 12 H 4.288410 2.834115 2.477136 3.833509 4.523422 13 C 3.492795 3.234993 3.401607 2.895574 2.664157 14 H 4.266748 3.295358 3.405841 2.783609 2.216331 15 H 3.949580 4.337289 4.446540 3.972233 3.640149 16 C 3.999645 2.895618 2.664147 3.235171 3.401906 17 H 4.887148 2.783887 2.216466 3.295864 3.406511 18 H 4.597059 3.972302 3.640261 4.337430 4.446821 19 O 3.895140 1.404799 2.065901 2.263101 3.322007 20 O 3.070214 2.263101 3.322008 1.404797 2.065895 21 C 3.352342 2.288100 3.257811 2.288098 3.257806 22 H 4.343227 2.998930 3.881172 2.998922 3.881153 23 H 2.730663 2.988767 3.912175 2.988772 3.912183 11 12 13 14 15 11 H 0.000000 12 H 4.942378 0.000000 13 C 2.202781 3.532944 0.000000 14 H 2.480166 4.190143 1.106000 0.000000 15 H 2.585288 4.219702 1.114128 1.762876 0.000000 16 C 3.532956 2.202790 1.543685 2.187716 2.171360 17 H 4.190352 2.480100 2.187712 2.308021 2.881081 18 H 4.219516 2.585402 2.171360 2.881257 2.250150 19 O 4.576144 3.065709 4.325812 4.573569 5.380647 20 O 3.066018 4.575896 3.886994 3.940776 4.868016 21 C 4.190447 4.190080 4.661980 4.901662 5.669252 22 H 5.080436 5.080078 5.638843 5.753263 6.672431 23 H 4.208837 4.208382 4.827302 5.279448 5.719644 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 H 1.114130 1.762881 0.000000 19 O 3.886953 3.940894 4.867949 0.000000 20 O 4.325907 4.573979 5.380644 2.334997 0.000000 21 C 4.661975 4.901892 5.669149 1.456798 1.456798 22 H 5.638855 5.753527 6.672365 2.079730 2.079732 23 H 4.827237 5.279579 5.719422 2.082950 2.082946 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829403 1.0324617 0.9565262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17359 -1.08004 -1.06255 -0.97124 -0.95289 Alpha occ. eigenvalues -- -0.95098 -0.87698 -0.80812 -0.79475 -0.76131 Alpha occ. eigenvalues -- -0.66010 -0.63319 -0.62462 -0.59403 -0.58048 Alpha occ. eigenvalues -- -0.57138 -0.56370 -0.53340 -0.51218 -0.49791 Alpha occ. eigenvalues -- -0.48808 -0.48638 -0.46282 -0.46121 -0.44852 Alpha occ. eigenvalues -- -0.43043 -0.42448 -0.39790 -0.31804 -0.30909 Alpha virt. eigenvalues -- 0.02123 0.03718 0.05921 0.08117 0.08177 Alpha virt. eigenvalues -- 0.10893 0.14430 0.15018 0.16154 0.17025 Alpha virt. eigenvalues -- 0.17588 0.18130 0.18244 0.18969 0.18988 Alpha virt. eigenvalues -- 0.20834 0.20960 0.21129 0.21405 0.21785 Alpha virt. eigenvalues -- 0.22162 0.22744 0.23146 0.23540 0.24202 Alpha virt. eigenvalues -- 0.24217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858347 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.013352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814606 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.013351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814606 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863968 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870709 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858027 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870710 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858022 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.408358 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.408354 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791848 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873472 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870788 Mulliken charges: 1 1 C -0.159169 2 C -0.126904 3 C -0.126925 4 C -0.159146 5 H 0.141654 6 H 0.141653 7 C -0.013352 8 H 0.185394 9 C -0.013351 10 H 0.185394 11 H 0.136029 12 H 0.136032 13 C -0.258506 14 H 0.129291 15 H 0.141973 16 C -0.258514 17 H 0.129290 18 H 0.141978 19 O -0.408358 20 O -0.408354 21 C 0.208152 22 H 0.126528 23 H 0.129212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017516 2 C 0.009128 3 C 0.009104 4 C -0.017493 7 C 0.172041 9 C 0.172043 13 C 0.012758 16 C 0.012754 19 O -0.408358 20 O -0.408354 21 C 0.463892 APT charges: 1 1 C -0.159169 2 C -0.126904 3 C -0.126925 4 C -0.159146 5 H 0.141654 6 H 0.141653 7 C -0.013352 8 H 0.185394 9 C -0.013351 10 H 0.185394 11 H 0.136029 12 H 0.136032 13 C -0.258506 14 H 0.129291 15 H 0.141973 16 C -0.258514 17 H 0.129290 18 H 0.141978 19 O -0.408358 20 O -0.408354 21 C 0.208152 22 H 0.126528 23 H 0.129212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017516 2 C 0.009128 3 C 0.009104 4 C -0.017493 7 C 0.172041 9 C 0.172043 13 C 0.012758 16 C 0.012754 19 O -0.408358 20 O -0.408354 21 C 0.463892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9979 Y= 0.0001 Z= -0.7334 Tot= 1.2384 N-N= 3.785366357971D+02 E-N=-6.807907543885D+02 KE=-3.748927168815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.274 0.000 78.280 20.429 -0.001 55.372 This type of calculation cannot be archived. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 21:32:42 2017.