Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11168. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall,phase=(5,7)) pm6 geom=con nectivity integral=grid=ultrafine, ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=5,102=7,131=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=1,42=100,44=3,71=1,101=5,102=7,131=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=1,42=100,44=3,71=1,101=5,102=7,131=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 0.6004 -0.70391 1.45254 C 0.99062 -1.35667 0.29102 C 0.9907 1.35669 0.29093 C 0.60044 0.70404 1.4525 C -0.62255 -0.69969 -0.95574 H -0.29518 -1.41438 -1.68641 C -0.62256 0.69967 -0.95577 H -0.29518 1.41434 -1.68645 H 0.83634 2.43008 0.18881 H 0.8362 -2.43006 0.18898 C 2.08111 0.77123 -0.57432 H 2.01846 1.15687 -1.60869 H 3.0547 1.13687 -0.18267 C 2.08108 -0.77134 -0.57425 H 2.01845 -1.15707 -1.60858 H 3.05464 -1.13698 -0.18254 O -1.74929 -1.16427 -0.24381 O -1.74928 1.16427 -0.24385 C -2.40415 0.00001 0.32804 H -3.44966 0. -0.00463 H -2.23802 0.00003 1.41325 H 0.13868 1.2495 2.27022 H 0.13859 -1.24929 2.2703 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 0.600398 -0.703910 1.452544 2 6 0 0.990616 -1.356673 0.291016 3 6 0 0.990699 1.356693 0.290926 4 6 0 0.600444 0.704035 1.452497 5 6 0 -0.622554 -0.699692 -0.955739 6 1 0 -0.295182 -1.414382 -1.686408 7 6 0 -0.622559 0.699666 -0.955772 8 1 0 -0.295175 1.414337 -1.686453 9 1 0 0.836344 2.430075 0.188807 10 1 0 0.836204 -2.430056 0.188979 11 6 0 2.081111 0.771227 -0.574319 12 1 0 2.018461 1.156870 -1.608688 13 1 0 3.054697 1.136871 -0.182671 14 6 0 2.081082 -0.771336 -0.574250 15 1 0 2.018452 -1.157072 -1.608584 16 1 0 3.054641 -1.136983 -0.182537 17 8 0 -1.749287 -1.164266 -0.243809 18 8 0 -1.749283 1.164265 -0.243848 19 6 0 -2.404151 0.000009 0.328040 20 1 0 -3.449656 0.000004 -0.004627 21 1 0 -2.238016 0.000029 1.413254 22 1 0 0.138681 1.249497 2.270224 23 1 0 0.138591 -1.249287 2.270303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388350 0.000000 3 C 2.397452 2.713366 0.000000 4 C 1.407945 2.397455 1.388347 0.000000 5 C 2.701010 2.142041 2.895769 3.043973 0.000000 6 H 3.340637 2.359409 3.638983 3.891344 1.073234 7 C 3.043951 2.895746 2.142088 2.701021 1.399358 8 H 3.891314 3.638975 2.359411 3.340609 2.260584 9 H 3.387413 3.791267 1.089221 2.152156 3.637830 10 H 2.152157 1.089223 3.791270 3.387416 2.536240 11 C 2.911480 2.542822 1.510105 2.510951 3.101433 12 H 3.852862 3.314097 2.169045 3.403922 3.293649 13 H 3.476491 3.271478 2.129015 2.980684 4.182436 14 C 2.510949 1.510106 2.542828 2.911479 2.731358 15 H 3.403930 2.169048 3.314126 3.852880 2.758680 16 H 2.980663 2.129017 3.271459 3.476459 3.782965 17 O 2.934376 2.798236 3.761476 3.448077 1.411453 18 O 3.448017 3.761417 2.798305 2.934385 2.291428 19 C 3.284406 3.656009 3.656087 3.284455 2.304725 20 H 4.361397 4.652310 4.652387 4.361442 3.063771 21 H 2.924665 3.677516 3.677602 2.924726 2.951517 22 H 2.167391 3.381594 2.157556 1.086016 3.845212 23 H 1.086016 2.157558 3.381590 2.167391 3.359873 6 7 8 9 10 6 H 0.000000 7 C 2.260576 0.000000 8 H 2.828719 1.073233 0.000000 9 H 4.424549 2.536291 2.414262 0.000000 10 H 2.414271 3.637802 4.424548 4.860131 0.000000 11 C 3.414732 2.731384 2.701327 2.209883 3.518612 12 H 3.459815 2.758681 2.329216 2.499888 4.182747 13 H 4.471220 3.782994 3.682389 2.594506 4.216966 14 C 2.701302 3.101464 3.414785 3.518616 2.209885 15 H 2.329199 3.293718 3.459925 4.182776 2.499886 16 H 3.682376 4.182460 4.471271 4.216947 2.594518 17 O 2.063509 2.291430 3.293153 4.448812 2.911064 18 O 3.293146 1.411451 2.063510 2.911174 4.448733 19 C 3.241335 2.304726 3.241340 4.052828 4.052710 20 H 3.844422 3.063769 3.844428 4.930766 4.930646 21 H 3.922125 2.951521 3.922127 4.105616 4.105483 22 H 4.789512 3.359888 3.983804 2.492548 4.284534 23 H 3.983840 3.845169 4.789464 4.284529 2.492547 11 12 13 14 15 11 C 0.000000 12 H 1.105697 0.000000 13 H 1.111285 1.762870 0.000000 14 C 1.542563 2.189055 2.177731 0.000000 15 H 2.189056 2.313942 2.892958 1.105695 0.000000 16 H 2.177733 2.892981 2.273854 1.111285 1.762867 17 O 4.304337 4.631036 5.327028 3.864623 4.007308 18 O 3.864661 4.007335 4.804448 4.304348 4.631084 19 C 4.639677 4.964750 5.599313 4.639657 4.964752 20 H 5.613263 5.814779 6.605360 5.613243 5.814784 21 H 4.816643 5.346776 5.643775 4.816615 5.346766 22 H 3.477528 4.311393 3.812155 3.993460 4.936625 23 H 3.993462 4.936606 4.496054 3.477526 4.311397 16 17 18 19 20 16 H 0.000000 17 O 4.804396 0.000000 18 O 5.327024 2.328531 0.000000 19 C 5.599272 1.453064 1.453066 0.000000 20 H 6.605321 2.074605 2.074608 1.097155 0.000000 21 H 5.643719 2.083338 2.083337 1.097857 1.865062 22 H 4.496014 3.963715 3.145192 3.435010 4.428582 23 H 3.812136 3.145166 3.963617 3.434918 4.428493 21 22 23 21 H 0.000000 22 H 2.818556 0.000000 23 H 2.818436 2.498784 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): 1.9533847 1.0813658 0.9942213 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 382.1381773688 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=911009. 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) = -0.615377222789E-02 A.U. after 18 cycles NFock= 17 Conv=0.29D-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=5.86D-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 -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -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 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 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 4.174470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096671 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993874 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825329 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 3.993874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867943 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.264550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 H 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 C 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 H 0.857820 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264553 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870737 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857820 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425868 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425863 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786556 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871907 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873671 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856687 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856687 Mulliken charges: 1 1 C -0.174470 2 C -0.096657 3 C -0.096671 4 C -0.174456 5 C 0.006126 6 H 0.174671 7 C 0.006126 8 H 0.174672 9 H 0.132057 10 H 0.132057 11 C -0.264550 12 H 0.129262 13 H 0.142180 14 C -0.264553 15 H 0.129263 16 H 0.142180 17 O -0.425868 18 O -0.425863 19 C 0.213444 20 H 0.128093 21 H 0.126329 22 H 0.143313 23 H 0.143313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031157 2 C 0.035401 3 C 0.035387 4 C -0.031144 5 C 0.180797 7 C 0.180798 11 C 0.006893 14 C 0.006889 17 O -0.425868 18 O -0.425863 19 C 0.467866 APT charges: 1 1 C -0.174470 2 C -0.096657 3 C -0.096671 4 C -0.174456 5 C 0.006126 6 H 0.174671 7 C 0.006126 8 H 0.174672 9 H 0.132057 10 H 0.132057 11 C -0.264550 12 H 0.129262 13 H 0.142180 14 C -0.264553 15 H 0.129263 16 H 0.142180 17 O -0.425868 18 O -0.425863 19 C 0.213444 20 H 0.128093 21 H 0.126329 22 H 0.143313 23 H 0.143313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031157 2 C 0.035401 3 C 0.035387 4 C -0.031144 5 C 0.180797 7 C 0.180798 11 C 0.006893 14 C 0.006889 17 O -0.425868 18 O -0.425863 19 C 0.467866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0000 Z= -0.8208 Tot= 1.4153 N-N= 3.821381773688D+02 E-N=-6.880690395070D+02 KE=-3.752883451012D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.001 83.075 0.860 -0.001 68.591 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 0.000000011 -0.000007761 -0.000005260 2 6 0.000004658 -0.000001019 0.000010768 3 6 0.000004623 0.000000641 0.000010685 4 6 -0.000000222 0.000007073 -0.000005286 5 6 -0.000000962 0.000013397 -0.000008331 6 1 -0.000000603 -0.000002231 0.000000437 7 6 -0.000001549 -0.000013149 -0.000008451 8 1 -0.000000861 0.000001831 0.000000665 9 1 0.000001257 0.000000967 -0.000000102 10 1 0.000001339 -0.000000796 0.000000020 11 6 -0.000010485 -0.000000641 -0.000002759 12 1 0.000000870 0.000000546 0.000001982 13 1 -0.000000177 -0.000000454 0.000001091 14 6 -0.000010515 0.000001337 -0.000001468 15 1 0.000000691 -0.000000570 0.000001494 16 1 -0.000000398 0.000000530 0.000001233 17 8 0.000003236 0.000002469 -0.000001311 18 8 0.000004548 -0.000002419 -0.000001516 19 6 0.000001317 0.000000123 0.000007943 20 1 0.000001102 0.000000113 -0.000001381 21 1 0.000001286 -0.000000006 0.000000502 22 1 0.000000165 -0.000000434 -0.000000452 23 1 0.000000669 0.000000452 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013397 RMS 0.000004364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 5 7 0 0 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 0.636862 -0.698286 1.451540 2 6 0 1.016057 -1.352749 0.274195 3 6 0 1.016141 1.352768 0.274106 4 6 0 0.636907 0.698410 1.451494 5 6 0 -0.571975 -0.706725 -0.948379 6 1 0 -0.271992 -1.407597 -1.706287 7 6 0 -0.571981 0.706697 -0.948413 8 1 0 -0.271985 1.407550 -1.706333 9 1 0 0.872656 2.429007 0.184665 10 1 0 0.872517 -2.428989 0.184838 11 6 0 2.119677 0.771337 -0.578420 12 1 0 2.060141 1.156465 -1.613481 13 1 0 3.090972 1.137728 -0.183607 14 6 0 2.119648 -0.771448 -0.578351 15 1 0 2.060132 -1.156669 -1.613377 16 1 0 3.090916 -1.137841 -0.183472 17 8 0 -1.711370 -1.163857 -0.248588 18 8 0 -1.711366 1.163854 -0.248627 19 6 0 -2.365449 0.000008 0.323473 20 1 0 -3.410967 0.000003 -0.009349 21 1 0 -2.200004 0.000028 1.408817 22 1 0 0.187192 1.252054 2.270469 23 1 0 0.187103 -1.251846 2.270549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399376 0.000000 3 C 2.395209 2.705517 0.000000 4 C 1.396696 2.395212 1.399373 0.000000 5 C 2.687186 2.105678 2.873689 3.032357 0.000000 6 H 3.361698 2.363131 3.633298 3.902940 1.075005 7 C 3.032335 2.873666 2.105728 2.687198 1.413422 8 H 3.902911 3.633290 2.363135 3.361671 2.265976 9 H 3.382386 3.785533 1.089439 2.157637 3.633670 10 H 2.157638 1.089441 3.785536 3.382389 2.517327 11 C 2.911919 2.540998 1.510846 2.514851 3.092981 12 H 3.854891 3.309016 2.165977 3.410202 3.292700 13 H 3.473804 3.273733 2.135572 2.981441 4.171818 14 C 2.514849 1.510847 2.541004 2.911919 2.717710 15 H 3.410210 2.165979 3.309045 3.854908 2.751846 16 H 2.981419 2.135575 3.273714 3.473772 3.766658 17 O 2.936220 2.783495 3.747789 3.445682 1.413116 18 O 3.445622 3.747729 2.783564 2.936228 2.299333 19 C 3.282380 3.642385 3.642464 3.282429 2.309465 20 H 4.359670 4.637767 4.637845 4.359716 3.072640 21 H 2.921862 3.668846 3.668932 2.921922 2.950653 22 H 2.162562 3.384838 2.163970 1.086041 3.843714 23 H 1.086041 2.163972 3.384834 2.162562 3.351843 6 7 8 9 10 6 H 0.000000 7 C 2.265967 0.000000 8 H 2.815147 1.075004 0.000000 9 H 4.427804 2.517378 2.435046 0.000000 10 H 2.435056 3.633643 4.427804 4.857996 0.000000 11 C 3.426357 2.717737 2.719743 2.210256 3.518531 12 H 3.467257 2.751848 2.347440 2.502561 4.183286 13 H 4.484057 3.766688 3.701484 2.593058 4.216488 14 C 2.719719 3.093012 3.426410 3.518535 2.210257 15 H 2.347424 3.292769 3.467366 4.183315 2.502560 16 H 3.701471 4.171842 4.484108 4.216468 2.593070 17 O 2.063033 2.299334 3.287702 4.446748 2.909449 18 O 3.287694 1.413114 2.063034 2.909557 4.446669 19 C 3.237876 2.309466 3.237881 4.050262 4.050145 20 H 3.835896 3.072638 3.835903 4.928197 4.928078 21 H 3.924604 2.950657 3.924606 4.103623 4.103491 22 H 4.806161 3.351859 4.006242 2.491115 4.285978 23 H 4.006276 3.843672 4.806114 4.285974 2.491114 11 12 13 14 15 11 C 0.000000 12 H 1.105993 0.000000 13 H 1.110646 1.762812 0.000000 14 C 1.542785 2.189037 2.178129 0.000000 15 H 2.189038 2.313133 2.893291 1.105992 0.000000 16 H 2.178130 2.893314 2.275569 1.110646 1.762810 17 O 4.304729 4.633694 5.325787 3.865156 4.010851 18 O 3.865194 4.010878 4.802849 4.304739 4.633742 19 C 4.639474 4.967397 5.596791 4.639454 4.967399 20 H 5.613094 5.817531 6.603030 5.613075 5.817536 21 H 4.817020 5.349810 5.641330 4.816992 5.349800 22 H 3.475882 4.313020 3.803616 3.993084 4.939039 23 H 3.993086 4.939020 4.490590 3.475880 4.313024 16 17 18 19 20 16 H 0.000000 17 O 4.802798 0.000000 18 O 5.325782 2.327711 0.000000 19 C 5.596750 1.452465 1.452467 0.000000 20 H 6.602991 2.073750 2.073752 1.097214 0.000000 21 H 5.641274 2.083359 2.083358 1.097881 1.864840 22 H 4.490550 3.973263 3.155654 3.445924 4.439815 23 H 3.803597 3.155628 3.973165 3.445833 4.439726 21 22 23 21 H 0.000000 22 H 2.829969 0.000000 23 H 2.829850 2.503900 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): 1.9575188 1.0843548 0.9967256 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 382.2969705295 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.071444 -0.000001 -0.007993 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=911009. 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) = -0.736481082521E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=5.72D-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 -0.001368260 0.005087415 0.003333225 2 6 -0.010133389 0.002750827 -0.011290559 3 6 -0.010133194 -0.002751416 -0.011289749 4 6 -0.001368761 -0.005087823 0.003333608 5 6 0.010700489 -0.007279866 0.009109096 6 1 -0.001154328 0.000726418 -0.000908050 7 6 0.010699582 0.007280172 0.009107990 8 1 -0.001154605 -0.000726834 -0.000907871 9 1 -0.000010762 -0.000074366 0.000065112 10 1 -0.000010600 0.000074531 0.000065276 11 6 0.000680824 0.000108961 0.000135485 12 1 0.000226854 -0.000029178 -0.000022538 13 1 -0.000088416 0.000049634 0.000178513 14 6 0.000680801 -0.000108291 0.000136783 15 1 0.000226685 0.000029143 -0.000023024 16 1 -0.000088654 -0.000049542 0.000178668 17 8 -0.000019452 0.000486842 -0.000692898 18 8 -0.000017834 -0.000486817 -0.000693155 19 6 0.000660888 0.000000100 -0.000312338 20 1 0.000064127 0.000000121 -0.000046716 21 1 0.000009126 -0.000000003 -0.000017039 22 1 0.000799177 0.000160258 0.000280106 23 1 0.000799701 -0.000160286 0.000280075 ------------------------------------------------------------------- Cartesian Forces: Max 0.011290559 RMS 0.003927083 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 = 0.000015321 at pt 45 Maximum DWI gradient std dev = 0.025528535 at pt 33 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 0.635318 -0.692422 1.455309 2 6 0 1.004103 -1.349445 0.261112 3 6 0 1.004187 1.349463 0.261024 4 6 0 0.635362 0.692546 1.455262 5 6 0 -0.559518 -0.714881 -0.937542 6 1 0 -0.287456 -1.399860 -1.721859 7 6 0 -0.559524 0.714853 -0.937577 8 1 0 -0.287451 1.399811 -1.721906 9 1 0 0.872829 2.428527 0.185761 10 1 0 0.872693 -2.428511 0.185935 11 6 0 2.120533 0.771466 -0.578238 12 1 0 2.063295 1.155964 -1.614003 13 1 0 3.089935 1.138450 -0.181251 14 6 0 2.120503 -0.771576 -0.578168 15 1 0 2.063286 -1.156167 -1.613899 16 1 0 3.089877 -1.138563 -0.181115 17 8 0 -1.711433 -1.163440 -0.249190 18 8 0 -1.711427 1.163437 -0.249230 19 6 0 -2.364642 0.000008 0.323100 20 1 0 -3.410137 0.000005 -0.009986 21 1 0 -2.199886 0.000028 1.408581 22 1 0 0.198282 1.254763 2.275015 23 1 0 0.198198 -1.254557 2.275097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412015 0.000000 3 C 2.394091 2.698908 0.000000 4 C 1.384968 2.394095 1.412011 0.000000 5 C 2.674671 2.069868 2.853637 3.022267 0.000000 6 H 3.383249 2.367032 3.627526 3.914569 1.076275 7 C 3.022246 2.853614 2.069919 2.674683 1.429734 8 H 3.914541 3.627517 2.367039 3.383224 2.271821 9 H 3.377645 3.781003 1.089633 2.163714 3.632415 10 H 2.163714 1.089634 3.781007 3.377648 2.499991 11 C 2.912755 2.539525 1.511512 2.519342 3.085611 12 H 3.856984 3.303788 2.162147 3.416744 3.291931 13 H 3.472113 3.276584 2.142540 2.983610 4.162369 14 C 2.519339 1.511514 2.539529 2.912754 2.704603 15 H 3.416751 2.162150 3.303817 3.857001 2.744319 16 H 2.983586 2.142542 3.276562 3.472078 3.750969 17 O 2.938437 2.769322 3.734914 3.443441 1.414899 18 O 3.443381 3.734853 2.769390 2.938444 2.308408 19 C 3.280414 3.629506 3.629585 3.280461 2.314899 20 H 4.358010 4.623854 4.623931 4.358054 3.081794 21 H 2.918912 3.661053 3.661139 2.918971 2.950626 22 H 2.157418 3.389256 2.171315 1.085874 3.843733 23 H 1.085874 2.171317 3.389251 2.157418 3.344612 6 7 8 9 10 6 H 0.000000 7 C 2.271812 0.000000 8 H 2.799671 1.076272 0.000000 9 H 4.431910 2.500041 2.458394 0.000000 10 H 2.458403 3.632390 4.431911 4.857038 0.000000 11 C 3.438159 2.704632 2.738828 2.210500 3.518652 12 H 3.474176 2.744324 2.365822 2.505150 4.183990 13 H 4.497028 3.751001 3.721379 2.591245 4.215946 14 C 2.738803 3.085643 3.438212 3.518656 2.210502 15 H 2.365804 3.291999 3.474284 4.184016 2.505150 16 H 3.721364 4.162393 4.497079 4.215926 2.591254 17 O 2.062124 2.308409 3.281290 4.446326 2.909887 18 O 3.281283 1.414896 2.062124 2.909991 4.446249 19 C 3.233603 2.314899 3.233607 4.049418 4.049303 20 H 3.826391 3.081790 3.826395 4.927458 4.927343 21 H 3.926414 2.950630 3.926416 4.102984 4.102853 22 H 4.822652 3.344626 4.028939 2.489522 4.287842 23 H 4.028973 3.843695 4.822609 4.287839 2.489519 11 12 13 14 15 11 C 0.000000 12 H 1.106311 0.000000 13 H 1.109962 1.762689 0.000000 14 C 1.543042 2.188981 2.178426 0.000000 15 H 2.188981 2.312130 2.893399 1.106311 0.000000 16 H 2.178427 2.893422 2.277013 1.109962 1.762689 17 O 4.305356 4.635830 5.325076 3.865943 4.013849 18 O 3.865980 4.013875 4.801908 4.305365 4.635875 19 C 4.639434 4.969429 5.594893 4.639413 4.969431 20 H 5.613054 5.819586 6.601237 5.613034 5.819590 21 H 4.817528 5.352281 5.639660 4.817500 5.352271 22 H 3.474144 4.314220 3.795843 3.992698 4.941101 23 H 3.992700 4.941082 4.485785 3.474140 4.314223 16 17 18 19 20 16 H 0.000000 17 O 4.801857 0.000000 18 O 5.325069 2.326877 0.000000 19 C 5.594851 1.451830 1.451832 0.000000 20 H 6.601197 2.072781 2.072783 1.097272 0.000000 21 H 5.639602 2.083375 2.083374 1.097914 1.864683 22 H 4.485744 3.983256 3.166566 3.457306 4.451555 23 H 3.795818 3.166547 3.983163 3.457221 4.451473 21 22 23 21 H 0.000000 22 H 2.841879 0.000000 23 H 2.841767 2.509321 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): 1.9605166 1.0869817 0.9989230 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 382.4124446456 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= -0.000036 0.000000 -0.000186 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=911009. 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) = -0.111959813357E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=2.18D-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=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.96D-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 -0.002606995 0.008972929 0.006238937 2 6 -0.021193615 0.005903187 -0.022579753 3 6 -0.021193378 -0.005903782 -0.022578094 4 6 -0.002607865 -0.008972847 0.006239520 5 6 0.021893933 -0.014002964 0.018804585 6 1 -0.002283747 0.001351876 -0.001988199 7 6 0.021893378 0.014002893 0.018802512 8 1 -0.002283859 -0.001352021 -0.001988353 9 1 0.000002006 -0.000134715 0.000149172 10 1 0.000002228 0.000134686 0.000149276 11 6 0.001423562 0.000198250 0.000263835 12 1 0.000490973 -0.000086376 -0.000078746 13 1 -0.000189598 0.000129368 0.000380420 14 6 0.001423484 -0.000197802 0.000264220 15 1 0.000490985 0.000086394 -0.000078720 16 1 -0.000189661 -0.000129284 0.000380514 17 8 -0.000047521 0.000994425 -0.001417521 18 8 -0.000046168 -0.000994297 -0.001417491 19 6 0.001492121 0.000000137 -0.000684988 20 1 0.000130965 0.000000071 -0.000096989 21 1 0.000018978 0.000000013 -0.000032161 22 1 0.001689773 0.000392007 0.000633963 23 1 0.001690018 -0.000392147 0.000634061 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579753 RMS 0.007931680 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 = 0.000013076 at pt 13 Maximum DWI gradient std dev = 0.010876861 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 0.633837 -0.687396 1.458853 2 6 0 0.991789 -1.346037 0.248093 3 6 0 0.991873 1.346054 0.248006 4 6 0 0.633881 0.687520 1.458807 5 6 0 -0.546889 -0.722842 -0.926617 6 1 0 -0.302643 -1.391252 -1.736208 7 6 0 -0.546895 0.722815 -0.926654 8 1 0 -0.302639 1.391202 -1.736256 9 1 0 0.872871 2.427831 0.186726 10 1 0 0.872736 -2.427814 0.186900 11 6 0 2.121328 0.771569 -0.578081 12 1 0 2.066728 1.155336 -1.614576 13 1 0 3.088552 1.139419 -0.178535 14 6 0 2.121299 -0.771679 -0.578011 15 1 0 2.066718 -1.155539 -1.614472 16 1 0 3.088494 -1.139530 -0.178398 17 8 0 -1.711439 -1.163000 -0.249800 18 8 0 -1.711433 1.162997 -0.249839 19 6 0 -2.363745 0.000008 0.322702 20 1 0 -3.409215 0.000005 -0.010677 21 1 0 -2.199747 0.000028 1.408356 22 1 0 0.210021 1.257699 2.279640 23 1 0 0.209939 -1.257494 2.279722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424036 0.000000 3 C 2.393588 2.692091 0.000000 4 C 1.374916 2.393591 1.424032 0.000000 5 C 2.661924 2.033678 2.833348 3.012240 0.000000 6 H 3.403061 2.369609 3.620183 3.925111 1.077898 7 C 3.012220 2.833324 2.033731 2.661936 1.445657 8 H 3.925084 3.620174 2.369619 3.403038 2.276918 9 H 3.373438 3.776239 1.090026 2.168868 3.630701 10 H 2.168869 1.090028 3.776243 3.373441 2.482375 11 C 2.913814 2.538243 1.512654 2.523584 3.078006 12 H 3.859379 3.298771 2.158911 3.423096 3.291175 13 H 3.470435 3.279621 2.149581 2.985048 4.152598 14 C 2.523582 1.512656 2.538248 2.913812 2.691307 15 H 3.423103 2.158914 3.298800 3.859395 2.737026 16 H 2.985023 2.149584 3.279599 3.470400 3.734899 17 O 2.940410 2.754785 3.721701 3.441553 1.417038 18 O 3.441493 3.721639 2.754854 2.940416 2.317451 19 C 3.278545 3.616215 3.616295 3.278592 2.320405 20 H 4.356410 4.609515 4.609592 4.356453 3.091014 21 H 2.916214 3.652945 3.653031 2.916272 2.950692 22 H 2.153301 3.393786 2.178678 1.085600 3.843897 23 H 1.085600 2.178680 3.393782 2.153301 3.337552 6 7 8 9 10 6 H 0.000000 7 C 2.276909 0.000000 8 H 2.782455 1.077896 0.000000 9 H 4.434513 2.482424 2.480782 0.000000 10 H 2.480790 3.630677 4.434515 4.855645 0.000000 11 C 3.448868 2.691337 2.756978 2.210605 3.518556 12 H 3.480492 2.737031 2.384185 2.507832 4.184483 13 H 4.508974 3.734932 3.740330 2.588950 4.215274 14 C 2.756952 3.078039 3.448921 3.518559 2.210607 15 H 2.384167 3.291243 3.480599 4.184509 2.507832 16 H 3.740314 4.152622 4.509025 4.215254 2.588958 17 O 2.060634 2.317453 3.273869 4.445590 2.910055 18 O 3.273862 1.417034 2.060634 2.910158 4.445514 19 C 3.228445 2.320405 3.228449 4.048270 4.048156 20 H 3.816260 3.091009 3.816263 4.926415 4.926301 21 H 3.927206 2.950697 3.927209 4.102144 4.102015 22 H 4.838058 3.337566 4.050687 2.487744 4.289727 23 H 4.050719 3.843861 4.838017 4.289724 2.487740 11 12 13 14 15 11 C 0.000000 12 H 1.106607 0.000000 13 H 1.109267 1.762553 0.000000 14 C 1.543248 2.188796 2.178865 0.000000 15 H 2.188797 2.310874 2.893594 1.106607 0.000000 16 H 2.178866 2.893618 2.278949 1.109267 1.762553 17 O 4.305860 4.638085 5.324108 3.866618 4.017070 18 O 3.866654 4.017096 4.800572 4.305868 4.638130 19 C 4.639245 4.971611 5.592587 4.639224 4.971612 20 H 5.612857 5.821789 6.599046 5.612837 5.821793 21 H 4.817977 5.354966 5.637601 4.817948 5.354956 22 H 3.472173 4.315409 3.787156 3.992183 4.943192 23 H 3.992186 4.943174 4.480472 3.472168 4.315411 16 17 18 19 20 16 H 0.000000 17 O 4.800521 0.000000 18 O 5.324099 2.325997 0.000000 19 C 5.592545 1.451154 1.451157 0.000000 20 H 6.599007 2.071763 2.071766 1.097337 0.000000 21 H 5.637542 2.083401 2.083401 1.097970 1.864528 22 H 4.480431 3.993727 3.177927 3.469245 4.463879 23 H 3.787130 3.177909 3.993636 3.469162 4.463799 21 22 23 21 H 0.000000 22 H 2.854445 0.000000 23 H 2.854335 2.515193 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): 1.9635406 1.0897018 1.0011465 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 382.5388171053 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.173181115292E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=7.94D-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 -0.003405378 0.010450203 0.007908686 2 6 -0.030320197 0.008571059 -0.030982669 3 6 -0.030320181 -0.008571822 -0.030980543 4 6 -0.003406286 -0.010449980 0.007909533 5 6 0.030721754 -0.018558518 0.026381580 6 1 -0.003036175 0.001938510 -0.002580286 7 6 0.030721486 0.018558579 0.026379025 8 1 -0.003036345 -0.001938698 -0.002580533 9 1 -0.000031570 -0.000206379 0.000163901 10 1 -0.000031286 0.000206343 0.000164026 11 6 0.001770641 0.000214593 0.000292560 12 1 0.000747804 -0.000140512 -0.000124852 13 1 -0.000340261 0.000226900 0.000613130 14 6 0.001770576 -0.000214193 0.000292876 15 1 0.000747840 0.000140502 -0.000124817 16 1 -0.000340334 -0.000226790 0.000613229 17 8 0.000153854 0.001451060 -0.001981283 18 8 0.000155258 -0.001450926 -0.001981220 19 6 0.002327012 0.000000175 -0.001003954 20 1 0.000198943 0.000000067 -0.000147049 21 1 0.000031313 0.000000014 -0.000044818 22 1 0.002460669 0.000604378 0.000906687 23 1 0.002460863 -0.000604563 0.000906793 ------------------------------------------------------------------- Cartesian Forces: Max 0.030982669 RMS 0.010981950 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 = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006647673 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 0.632463 -0.683343 1.461994 2 6 0 0.978962 -1.342387 0.235227 3 6 0 0.979046 1.342404 0.235141 4 6 0 0.632507 0.683467 1.461948 5 6 0 -0.534021 -0.730359 -0.915509 6 1 0 -0.317118 -1.381838 -1.748925 7 6 0 -0.534027 0.730331 -0.915547 8 1 0 -0.317115 1.381787 -1.748975 9 1 0 0.872523 2.426816 0.187325 10 1 0 0.872389 -2.426800 0.187500 11 6 0 2.121996 0.771642 -0.577978 12 1 0 2.070622 1.154617 -1.615208 13 1 0 3.086623 1.140671 -0.175205 14 6 0 2.121967 -0.771752 -0.577907 15 1 0 2.070613 -1.154820 -1.615104 16 1 0 3.086564 -1.140782 -0.175067 17 8 0 -1.711339 -1.162530 -0.250421 18 8 0 -1.711333 1.162528 -0.250460 19 6 0 -2.362716 0.000009 0.322273 20 1 0 -3.408167 0.000006 -0.011440 21 1 0 -2.199574 0.000029 1.408127 22 1 0 0.222472 1.260885 2.284267 23 1 0 0.222390 -1.260680 2.284350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435046 0.000000 3 C 2.393521 2.684791 0.000000 4 C 1.366810 2.393525 1.435041 0.000000 5 C 2.648663 1.996970 2.812421 3.001998 0.000000 6 H 3.420468 2.370283 3.610825 3.934080 1.079840 7 C 3.001978 2.812397 1.997024 2.648675 1.460690 8 H 3.934054 3.610816 2.370294 3.420447 2.280981 9 H 3.369793 3.771010 1.090680 2.172910 3.627997 10 H 2.172910 1.090682 3.771013 3.369795 2.464250 11 C 2.914991 2.537114 1.514353 2.527380 3.069912 12 H 3.862068 3.294064 2.156523 3.429147 3.290422 13 H 3.468479 3.282721 2.156608 2.985295 4.142205 14 C 2.527377 1.514355 2.537118 2.914989 2.677678 15 H 3.429154 2.156526 3.294093 3.862085 2.730149 16 H 2.985269 2.156611 3.282699 3.468443 3.718244 17 O 2.942005 2.739695 3.707916 3.439990 1.419575 18 O 3.439930 3.707854 2.739763 2.942011 2.326236 19 C 3.276741 3.602280 3.602359 3.276788 2.325869 20 H 4.354844 4.594537 4.594613 4.354887 3.100240 21 H 2.913817 3.644292 3.644378 2.913875 2.950731 22 H 2.150407 3.398215 2.185857 1.085241 3.843943 23 H 1.085241 2.185860 3.398210 2.150407 3.330540 6 7 8 9 10 6 H 0.000000 7 C 2.280971 0.000000 8 H 2.763626 1.079837 0.000000 9 H 4.435105 2.464299 2.501315 0.000000 10 H 2.501322 3.627974 4.435109 4.853616 0.000000 11 C 3.458016 2.677708 2.773585 2.210537 3.518168 12 H 3.486086 2.730155 2.402246 2.510589 4.184742 13 H 4.519414 3.718278 3.757701 2.586085 4.214408 14 C 2.773558 3.069944 3.458070 3.518171 2.210538 15 H 2.402229 3.290490 3.486193 4.184768 2.510589 16 H 3.757684 4.142228 4.519466 4.214388 2.586092 17 O 2.058510 2.326237 3.265437 4.444252 2.909606 18 O 3.265430 1.419571 2.058510 2.909706 4.444176 19 C 3.222395 2.325870 3.222400 4.046527 4.046414 20 H 3.805645 3.100236 3.805648 4.924756 4.924644 21 H 3.926853 2.950736 3.926856 4.100906 4.100778 22 H 4.851988 3.330554 4.070972 2.485786 4.291601 23 H 4.071002 3.843908 4.851949 4.291598 2.485782 11 12 13 14 15 11 C 0.000000 12 H 1.106868 0.000000 13 H 1.108563 1.762402 0.000000 14 C 1.543394 2.188499 2.179470 0.000000 15 H 2.188499 2.309437 2.893936 1.106868 0.000000 16 H 2.179471 2.893959 2.281452 1.108563 1.762402 17 O 4.306133 4.640587 5.322671 3.867065 4.020644 18 O 3.867101 4.020670 4.798595 4.306141 4.640632 19 C 4.638805 4.974077 5.589623 4.638785 4.974079 20 H 5.612405 5.824288 6.596228 5.612386 5.824293 21 H 4.818295 5.358004 5.634880 4.818266 5.357993 22 H 3.469870 4.316580 3.777143 3.991458 4.945336 23 H 3.991460 4.945319 4.474340 3.469864 4.316581 16 17 18 19 20 16 H 0.000000 17 O 4.798545 0.000000 18 O 5.322663 2.325058 0.000000 19 C 5.589580 1.450437 1.450440 0.000000 20 H 6.596189 2.070707 2.070709 1.097420 0.000000 21 H 5.634821 2.083434 2.083434 1.098042 1.864368 22 H 4.474299 4.004649 3.189690 3.481728 4.476788 23 H 3.777116 3.189672 4.004558 3.481646 4.476709 21 22 23 21 H 0.000000 22 H 2.867697 0.000000 23 H 2.867588 2.521565 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): 1.9668504 1.0926189 1.0034740 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 382.6884625162 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.250335305161E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 -0.003724101 0.009910076 0.008212646 2 6 -0.037033667 0.010706288 -0.036070406 3 6 -0.037034107 -0.010707187 -0.036068162 4 6 -0.003724915 -0.009909866 0.008213620 5 6 0.036728743 -0.020581637 0.031565234 6 1 -0.003345896 0.002414649 -0.002669534 7 6 0.036728917 0.020581900 0.031562586 8 1 -0.003346133 -0.002414891 -0.002669839 9 1 -0.000140002 -0.000308465 0.000091377 10 1 -0.000139676 0.000308426 0.000091510 11 6 0.001665365 0.000167237 0.000204458 12 1 0.000989895 -0.000179232 -0.000156018 13 1 -0.000537077 0.000331026 0.000875343 14 6 0.001665299 -0.000166851 0.000204731 15 1 0.000989943 0.000179199 -0.000155978 16 1 -0.000537163 -0.000330885 0.000875446 17 8 0.000629626 0.001820204 -0.002363244 18 8 0.000631107 -0.001820060 -0.002363179 19 6 0.003116595 0.000000210 -0.001266135 20 1 0.000264320 0.000000062 -0.000190096 21 1 0.000045775 0.000000014 -0.000055024 22 1 0.003053495 0.000770323 0.001065288 23 1 0.003053655 -0.000770539 0.001065377 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034107 RMS 0.012955834 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004612884 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03135 # 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 0.631201 -0.680164 1.464697 2 6 0 0.965648 -1.338494 0.222544 3 6 0 0.965732 1.338511 0.222458 4 6 0 0.631244 0.680288 1.464652 5 6 0 -0.520960 -0.737371 -0.904227 6 1 0 -0.330505 -1.371760 -1.759764 7 6 0 -0.520967 0.737344 -0.904266 8 1 0 -0.330502 1.371708 -1.759815 9 1 0 0.871646 2.425449 0.187430 10 1 0 0.871514 -2.425433 0.187606 11 6 0 2.122491 0.771685 -0.577930 12 1 0 2.075026 1.153860 -1.615871 13 1 0 3.084055 1.142195 -0.171151 14 6 0 2.122462 -0.771794 -0.577859 15 1 0 2.075016 -1.154063 -1.615766 16 1 0 3.083997 -1.142306 -0.171013 17 8 0 -1.711101 -1.162031 -0.251050 18 8 0 -1.711094 1.162029 -0.251089 19 6 0 -2.361545 0.000009 0.321810 20 1 0 -3.406981 0.000006 -0.012276 21 1 0 -2.199357 0.000029 1.407889 22 1 0 0.235599 1.264286 2.288804 23 1 0 0.235518 -1.264083 2.288887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445060 0.000000 3 C 2.393767 2.677005 0.000000 4 C 1.360452 2.393771 1.445055 0.000000 5 C 2.634872 1.959838 2.790871 2.991475 0.000000 6 H 3.435161 2.368684 3.599306 3.941157 1.081973 7 C 2.991455 2.790847 1.959893 2.634884 1.474715 8 H 3.941133 3.599298 2.368698 3.435142 2.283970 9 H 3.366610 3.765281 1.091565 2.175931 3.624156 10 H 2.175931 1.091567 3.765284 3.366612 2.445534 11 C 2.916186 2.536119 1.516577 2.530674 3.061300 12 H 3.864994 3.289729 2.155013 3.434879 3.289732 13 H 3.466048 3.285797 2.163507 2.984207 4.131139 14 C 2.530671 1.516579 2.536123 2.916183 2.663716 15 H 3.434886 2.155016 3.289758 3.865010 2.723787 16 H 2.984180 2.163510 3.285775 3.466013 3.700985 17 O 2.943189 2.724044 3.693556 3.438656 1.422466 18 O 3.438596 3.693493 2.724112 2.943194 2.334680 19 C 3.274958 3.587709 3.587789 3.275005 2.331233 20 H 4.353273 4.578931 4.579007 4.353316 3.109408 21 H 2.911692 3.635099 3.635185 2.911749 2.950704 22 H 2.148614 3.402480 2.192804 1.084811 3.843756 23 H 1.084811 2.192807 3.402475 2.148614 3.323501 6 7 8 9 10 6 H 0.000000 7 C 2.283959 0.000000 8 H 2.743467 1.081970 0.000000 9 H 4.433455 2.445582 2.519384 0.000000 10 H 2.519390 3.624134 4.433460 4.850882 0.000000 11 C 3.465296 2.663746 2.788199 2.210277 3.517464 12 H 3.490851 2.723792 2.419657 2.513355 4.184771 13 H 4.528011 3.701020 3.773027 2.582649 4.213314 14 C 2.788172 3.061332 3.465350 3.517467 2.210278 15 H 2.419640 3.289800 3.490958 4.184797 2.513355 16 H 3.773009 4.131162 4.528063 4.213295 2.582655 17 O 2.055784 2.334681 3.256111 4.442169 2.908351 18 O 3.256104 1.422462 2.055785 2.908449 4.442094 19 C 3.215560 2.331234 3.215565 4.044051 4.043940 20 H 3.794754 3.109403 3.794757 4.922327 4.922217 21 H 3.925358 2.950709 3.925362 4.099176 4.099049 22 H 4.864166 3.323515 4.089416 2.483672 4.293419 23 H 4.089444 3.843722 4.864129 4.293417 2.483668 11 12 13 14 15 11 C 0.000000 12 H 1.107083 0.000000 13 H 1.107859 1.762240 0.000000 14 C 1.543479 2.188118 2.180236 0.000000 15 H 2.188119 2.307924 2.894456 1.107083 0.000000 16 H 2.180237 2.894480 2.284501 1.107859 1.762240 17 O 4.306105 4.643366 5.320655 3.867207 4.024574 18 O 3.867243 4.024599 4.795857 4.306112 4.643410 19 C 4.638060 4.976860 5.585890 4.638039 4.976863 20 H 5.611641 5.827117 6.592677 5.611621 5.827122 21 H 4.818433 5.361417 5.631373 4.818405 5.361407 22 H 3.467157 4.317658 3.765633 3.990443 4.947478 23 H 3.990446 4.947461 4.467228 3.467152 4.317659 16 17 18 19 20 16 H 0.000000 17 O 4.795806 0.000000 18 O 5.320645 2.324060 0.000000 19 C 5.585847 1.449684 1.449687 0.000000 20 H 6.592637 2.069626 2.069628 1.097520 0.000000 21 H 5.631313 2.083472 2.083472 1.098122 1.864195 22 H 4.467187 4.015908 3.201738 3.494656 4.490185 23 H 3.765604 3.201721 4.015818 3.494575 4.490107 21 22 23 21 H 0.000000 22 H 2.881557 0.000000 23 H 2.881449 2.528369 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): 1.9705301 1.0957644 1.0059328 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 382.8661373657 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.337252479164E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.21D-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 -0.003719009 0.008410289 0.007612012 2 6 -0.041694571 0.012338748 -0.038681833 3 6 -0.041695649 -0.012339785 -0.038679736 4 6 -0.003719684 -0.008410176 0.007613010 5 6 0.040434868 -0.020811069 0.034859203 6 1 -0.003308135 0.002754010 -0.002430140 7 6 0.040435641 0.020811540 0.034856718 8 1 -0.003308416 -0.002754296 -0.002430477 9 1 -0.000303050 -0.000422349 -0.000042056 10 1 -0.000302699 0.000422305 -0.000041928 11 6 0.001214151 0.000088129 0.000055843 12 1 0.001209084 -0.000197463 -0.000171001 13 1 -0.000758095 0.000427448 0.001148700 14 6 0.001214084 -0.000087736 0.000056074 15 1 0.001209136 0.000197412 -0.000170951 16 1 -0.000758193 -0.000427274 0.001148802 17 8 0.001319198 0.002106368 -0.002596752 18 8 0.001320655 -0.002106203 -0.002596642 19 6 0.003841219 0.000000261 -0.001475038 20 1 0.000324979 0.000000068 -0.000225941 21 1 0.000062271 0.000000015 -0.000063359 22 1 0.003491044 0.000890046 0.001127711 23 1 0.003491170 -0.000890290 0.001127781 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695649 RMS 0.014119755 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 = 0.000011432 at pt 45 Maximum DWI gradient std dev = 0.003375976 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28917 # 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 0.630047 -0.677717 1.466960 2 6 0 0.951895 -1.334382 0.210059 3 6 0 0.951978 1.334398 0.209975 4 6 0 0.630091 0.677840 1.466916 5 6 0 -0.507771 -0.743860 -0.892794 6 1 0 -0.342510 -1.361185 -1.768634 7 6 0 -0.507777 0.743832 -0.892833 8 1 0 -0.342508 1.361132 -1.768686 9 1 0 0.870140 2.423725 0.186961 10 1 0 0.870009 -2.423709 0.187138 11 6 0 2.122774 0.771698 -0.577935 12 1 0 2.079952 1.153118 -1.616526 13 1 0 3.080788 1.143967 -0.166302 14 6 0 2.122745 -0.771807 -0.577865 15 1 0 2.079943 -1.153321 -1.616422 16 1 0 3.080729 -1.144077 -0.166164 17 8 0 -1.710693 -1.161502 -0.251684 18 8 0 -1.710686 1.161500 -0.251723 19 6 0 -2.360223 0.000009 0.321316 20 1 0 -3.405644 0.000006 -0.013188 21 1 0 -2.199087 0.000029 1.407637 22 1 0 0.249380 1.267865 2.293168 23 1 0 0.249299 -1.267663 2.293251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454165 0.000000 3 C 2.394214 2.668780 0.000000 4 C 1.355557 2.394219 1.454160 0.000000 5 C 2.620581 1.922401 2.768776 2.980636 0.000000 6 H 3.447037 2.364621 3.585632 3.946182 1.084203 7 C 2.980616 2.768752 1.922456 2.620594 1.487692 8 H 3.946160 3.585625 2.364637 3.447021 2.285932 9 H 3.363776 3.759067 1.092640 2.178077 3.619131 10 H 2.178077 1.092642 3.759071 3.363778 2.426196 11 C 2.917299 2.535244 1.519275 2.533442 3.052182 12 H 3.868084 3.285815 2.154366 3.440291 3.289167 13 H 3.462977 3.288776 2.170179 2.981710 4.119397 14 C 2.533438 1.519277 2.535249 2.917297 2.649447 15 H 3.440297 2.154369 3.285845 3.868100 2.718006 16 H 2.981682 2.170182 3.288753 3.462941 3.683136 17 O 2.943952 2.707854 3.678650 3.437446 1.425647 18 O 3.437386 3.678588 2.707922 2.943957 2.342728 19 C 3.273152 3.572548 3.572627 3.273198 2.336446 20 H 4.351660 4.562738 4.562814 4.351703 3.118447 21 H 2.909787 3.625401 3.625486 2.909843 2.950577 22 H 2.147746 3.406546 2.199492 1.084326 3.843263 23 H 1.084325 2.199496 3.406541 2.147746 3.316385 6 7 8 9 10 6 H 0.000000 7 C 2.285922 0.000000 8 H 2.722316 1.084200 0.000000 9 H 4.429494 2.426242 2.534596 0.000000 10 H 2.534601 3.619109 4.429500 4.847435 0.000000 11 C 3.470529 2.649478 2.800524 2.209831 3.516445 12 H 3.494735 2.718011 2.436131 2.516079 4.184598 13 H 4.534558 3.683171 3.785994 2.578670 4.211981 14 C 2.800495 3.052214 3.470584 3.516448 2.209832 15 H 2.436114 3.289235 3.494842 4.184623 2.516079 16 H 3.785975 4.119420 4.534611 4.211961 2.578674 17 O 2.052544 2.342729 3.246060 4.439253 2.906159 18 O 3.246053 1.425643 2.052545 2.906256 4.439179 19 C 3.208100 2.336448 3.208105 4.040755 4.040645 20 H 3.783811 3.118443 3.783813 4.919025 4.918916 21 H 3.922815 2.950582 3.922820 4.096890 4.096764 22 H 4.874471 3.316399 4.105812 2.481424 4.295144 23 H 4.105837 3.843229 4.874436 4.295142 2.481419 11 12 13 14 15 11 C 0.000000 12 H 1.107243 0.000000 13 H 1.107166 1.762074 0.000000 14 C 1.543505 2.187689 2.181152 0.000000 15 H 2.187690 2.306439 2.895181 1.107242 0.000000 16 H 2.181153 2.895205 2.288045 1.107166 1.762074 17 O 4.305714 4.646424 5.317967 3.866976 4.028833 18 O 3.867011 4.028858 4.792267 4.305721 4.646468 19 C 4.636962 4.979964 5.581309 4.636941 4.979966 20 H 5.610512 5.830276 6.588314 5.610493 5.830282 21 H 4.818345 5.365198 5.626985 4.818317 5.365188 22 H 3.463960 4.318550 3.752495 3.989058 4.949545 23 H 3.989061 4.949528 4.459001 3.463954 4.318550 16 17 18 19 20 16 H 0.000000 17 O 4.792217 0.000000 18 O 5.317956 2.323002 0.000000 19 C 5.581265 1.448905 1.448908 0.000000 20 H 6.588274 2.068535 2.068538 1.097633 0.000000 21 H 5.626925 2.083513 2.083513 1.098206 1.864007 22 H 4.458959 4.027404 3.213976 3.507946 4.503992 23 H 3.752465 3.213960 4.027315 3.507866 4.503915 21 22 23 21 H 0.000000 22 H 2.895957 0.000000 23 H 2.895850 2.535527 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): 1.9746235 1.0991560 1.0085410 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 383.0747133381 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.429542426109E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.42D-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 -0.003530865 0.006710219 0.006543889 2 6 -0.044685977 0.013479911 -0.039613086 3 6 -0.044687836 -0.013481123 -0.039611341 4 6 -0.003531407 -0.006710241 0.006544871 5 6 0.042368318 -0.019977142 0.036728064 6 1 -0.003034467 0.002960350 -0.002019585 7 6 0.042369775 0.019977866 0.036725945 8 1 -0.003034781 -0.002960679 -0.002019923 9 1 -0.000495085 -0.000529536 -0.000206098 10 1 -0.000494711 0.000529490 -0.000205976 11 6 0.000528980 0.000000686 -0.000100388 12 1 0.001397741 -0.000194688 -0.000169404 13 1 -0.000984491 0.000506802 0.001415585 14 6 0.000528929 -0.000000275 -0.000100185 15 1 0.001397786 0.000194623 -0.000169343 16 1 -0.000984592 -0.000506592 0.001415679 17 8 0.002152752 0.002321867 -0.002717682 18 8 0.002154215 -0.002321670 -0.002717533 19 6 0.004491235 0.000000315 -0.001634307 20 1 0.000380547 0.000000070 -0.000255728 21 1 0.000080786 0.000000015 -0.000070109 22 1 0.003806528 0.000969049 0.001118298 23 1 0.003806619 -0.000969317 0.001118354 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687836 RMS 0.014709745 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002544070 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # 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 0.628997 -0.675849 1.468799 2 6 0 0.937761 -1.330085 0.197779 3 6 0 0.937843 1.330101 0.197695 4 6 0 0.629040 0.675973 1.468754 5 6 0 -0.494518 -0.749834 -0.881237 6 1 0 -0.352941 -1.350279 -1.775578 7 6 0 -0.494524 0.749807 -0.881277 8 1 0 -0.352941 1.350225 -1.775632 9 1 0 0.867941 2.421668 0.185882 10 1 0 0.867811 -2.421653 0.186059 11 6 0 2.122812 0.771684 -0.577986 12 1 0 2.085396 1.152439 -1.617136 13 1 0 3.076777 1.145953 -0.160613 14 6 0 2.122783 -0.771793 -0.577916 15 1 0 2.085387 -1.152642 -1.617032 16 1 0 3.076717 -1.146062 -0.160475 17 8 0 -1.710091 -1.160943 -0.252321 18 8 0 -1.710083 1.160941 -0.252360 19 6 0 -2.358742 0.000009 0.320791 20 1 0 -3.404143 0.000006 -0.014179 21 1 0 -2.198751 0.000029 1.407369 22 1 0 0.263814 1.271586 2.297293 23 1 0 0.263733 -1.271385 2.297376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462481 0.000000 3 C 2.394771 2.660186 0.000000 4 C 1.351822 2.394777 1.462476 0.000000 5 C 2.605845 1.884779 2.746248 2.969473 0.000000 6 H 3.456160 2.358063 3.569925 3.949137 1.086474 7 C 2.969453 2.746225 1.884833 2.605858 1.499640 8 H 3.949115 3.569919 2.358081 3.456146 2.286970 9 H 3.361188 3.752422 1.093867 2.179516 3.612958 10 H 2.179515 1.093870 3.752425 3.361191 2.406250 11 C 2.918247 2.534480 1.522387 2.535678 3.042597 12 H 3.871270 3.282363 2.154542 3.445390 3.288790 13 H 3.459129 3.291595 2.176541 2.977773 4.107000 14 C 2.535674 1.522389 2.534485 2.918245 2.634910 15 H 3.445396 2.154546 3.282392 3.871286 2.712850 16 H 2.977745 2.176544 3.291572 3.459092 3.664726 17 O 2.944300 2.691156 3.663246 3.436262 1.429043 18 O 3.436202 3.663184 2.691222 2.944304 2.350350 19 C 3.271282 3.556854 3.556933 3.271328 2.341467 20 H 4.349968 4.546010 4.546085 4.350011 3.127294 21 H 2.908048 3.615248 3.615333 2.908105 2.950326 22 H 2.147619 3.410404 2.205913 1.083800 3.842429 23 H 1.083799 2.205917 3.410398 2.147619 3.309161 6 7 8 9 10 6 H 0.000000 7 C 2.286959 0.000000 8 H 2.700504 1.086470 0.000000 9 H 4.423287 2.406295 2.546778 0.000000 10 H 2.546782 3.612937 4.423293 4.843321 0.000000 11 C 3.473659 2.634940 2.810412 2.209218 3.515138 12 H 3.497740 2.712856 2.451474 2.518733 4.184275 13 H 4.538970 3.664761 3.796442 2.574192 4.210406 14 C 2.810383 3.042628 3.473714 3.515141 2.209219 15 H 2.451457 3.288857 3.497847 4.184300 2.518733 16 H 3.796422 4.107023 4.539023 4.210387 2.574196 17 O 2.048906 2.350352 3.235475 4.435468 2.902954 18 O 3.235468 1.429039 2.048907 2.903049 4.435395 19 C 3.200200 2.341468 3.200204 4.036597 4.036488 20 H 3.773014 3.127291 3.773015 4.914791 4.914684 21 H 3.919375 2.950332 3.919380 4.094016 4.093891 22 H 4.882914 3.309175 4.120108 2.479056 4.296759 23 H 4.120130 3.842396 4.882880 4.296757 2.479050 11 12 13 14 15 11 C 0.000000 12 H 1.107342 0.000000 13 H 1.106492 1.761913 0.000000 14 C 1.543477 2.187246 2.182200 0.000000 15 H 2.187247 2.305080 2.896126 1.107342 0.000000 16 H 2.182201 2.896150 2.292015 1.106492 1.761913 17 O 4.304910 4.649750 5.314535 3.866312 4.033380 18 O 3.866347 4.033404 4.787762 4.304917 4.649794 19 C 4.635473 4.983374 5.575823 4.635452 4.983376 20 H 5.608975 5.833748 6.583081 5.608956 5.833753 21 H 4.817987 5.369320 5.621646 4.817958 5.369310 22 H 3.460203 4.319157 3.737626 3.987229 4.951459 23 H 3.987232 4.951443 4.449545 3.460197 4.319157 16 17 18 19 20 16 H 0.000000 17 O 4.787712 0.000000 18 O 5.314524 2.321885 0.000000 19 C 5.575779 1.448108 1.448110 0.000000 20 H 6.583041 2.067446 2.067448 1.097757 0.000000 21 H 5.621586 2.083558 2.083558 1.098294 1.863805 22 H 4.449502 4.039063 3.226335 3.521543 4.518155 23 H 3.737595 3.226319 4.038974 3.521464 4.518079 21 22 23 21 H 0.000000 22 H 2.910850 0.000000 23 H 2.910745 2.542971 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): 1.9791408 1.1028020 1.0113097 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 383.3154970507 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.524077185670E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.92D-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 -0.003243429 0.005165989 0.005282609 2 6 -0.046270153 0.014140621 -0.039358398 3 6 -0.046272908 -0.014142056 -0.039357178 4 6 -0.003243863 -0.005166161 0.005283533 5 6 0.042888006 -0.018546116 0.037467039 6 1 -0.002617441 0.003049710 -0.001546289 7 6 0.042890199 0.018547114 0.037465434 8 1 -0.002617762 -0.003050066 -0.001546605 9 1 -0.000695534 -0.000617549 -0.000376626 10 1 -0.000695141 0.000617492 -0.000376510 11 6 -0.000301985 -0.000081725 -0.000231761 12 1 0.001550832 -0.000173219 -0.000151940 13 1 -0.001203082 0.000564297 0.001662895 14 6 -0.000301990 0.000082166 -0.000231580 15 1 0.001550864 0.000173143 -0.000151869 16 1 -0.001203178 -0.000564048 0.001662972 17 8 0.003069535 0.002474893 -0.002752709 18 8 0.003071016 -0.002474653 -0.002752513 19 6 0.005063312 0.000000369 -0.001748425 20 1 0.000431051 0.000000073 -0.000280591 21 1 0.000101232 0.000000014 -0.000075569 22 1 0.004025180 0.001013258 0.001057018 23 1 0.004025240 -0.001013546 0.001057062 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272908 RMS 0.014866569 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017830 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80482 # 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 0.628045 -0.674426 1.470237 2 6 0 0.923303 -1.325646 0.185704 3 6 0 0.923384 1.325662 0.185620 4 6 0 0.628088 0.674549 1.470193 5 6 0 -0.481266 -0.755318 -0.869585 6 1 0 -0.361705 -1.339176 -1.780731 7 6 0 -0.481271 0.755292 -0.869625 8 1 0 -0.361705 1.339120 -1.780785 9 1 0 0.865005 2.419321 0.184187 10 1 0 0.864877 -2.419305 0.184364 11 6 0 2.122578 0.771647 -0.578072 12 1 0 2.091347 1.151867 -1.617661 13 1 0 3.071984 1.148113 -0.154047 14 6 0 2.122549 -0.771755 -0.578001 15 1 0 2.091338 -1.152071 -1.617556 16 1 0 3.071924 -1.148221 -0.153909 17 8 0 -1.709268 -1.160355 -0.252958 18 8 0 -1.709260 1.160353 -0.252997 19 6 0 -2.357092 0.000009 0.320236 20 1 0 -3.402463 0.000007 -0.015255 21 1 0 -2.198336 0.000029 1.407083 22 1 0 0.278930 1.275425 2.301131 23 1 0 0.278849 -1.275225 2.301214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470133 0.000000 3 C 2.395374 2.651308 0.000000 4 C 1.348975 2.395380 1.470128 0.000000 5 C 2.590730 1.847085 2.723413 2.957997 0.000000 6 H 3.462700 2.349105 3.552372 3.950099 1.088748 7 C 2.957977 2.723390 1.847139 2.590742 1.510610 8 H 3.950078 3.552366 2.349124 3.462687 2.287193 9 H 3.358771 3.745421 1.095217 2.180405 3.605720 10 H 2.180404 1.095219 3.745424 3.358774 2.385742 11 C 2.918960 2.533821 1.525852 2.537384 3.032591 12 H 3.874495 3.279409 2.155496 3.450188 3.288664 13 H 3.454387 3.294199 2.182517 2.972381 4.093975 14 C 2.537380 1.525854 2.533826 2.918957 2.620142 15 H 3.450194 2.155499 3.279439 3.874511 2.708351 16 H 2.972353 2.182519 3.294177 3.454350 3.645782 17 O 2.944242 2.673982 3.647395 3.435019 1.432575 18 O 3.434959 3.647333 2.674047 2.944246 2.357529 19 C 3.269313 3.540686 3.540763 3.269359 2.346256 20 H 4.348165 4.528796 4.528871 4.348207 3.135887 21 H 2.906424 3.604693 3.604776 2.906481 2.949931 22 H 2.148065 3.414062 2.212065 1.083245 3.841257 23 H 1.083245 2.212069 3.414056 2.148065 3.301825 6 7 8 9 10 6 H 0.000000 7 C 2.287182 0.000000 8 H 2.678296 1.088745 0.000000 9 H 4.414976 2.385785 2.555928 0.000000 10 H 2.555930 3.605700 4.414983 4.838626 0.000000 11 C 3.474712 2.620172 2.817838 2.208474 3.513587 12 H 3.499907 2.708356 2.465591 2.521310 4.183873 13 H 4.541247 3.645817 3.804337 2.569266 4.208600 14 C 2.817808 3.032622 3.474767 3.513590 2.208475 15 H 2.465573 3.288731 3.500014 4.183899 2.521310 16 H 3.804316 4.093997 4.541300 4.208581 2.569269 17 O 2.044992 2.357532 3.224524 4.430808 2.898694 18 O 3.224519 1.432572 2.044994 2.898788 4.430736 19 C 3.192029 2.346258 3.192034 4.031562 4.031455 20 H 3.762516 3.135884 3.762517 4.909597 4.909492 21 H 3.915207 2.949938 3.915212 4.090539 4.090414 22 H 4.889595 3.301839 4.132373 2.476577 4.298263 23 H 4.132393 3.841224 4.889563 4.298261 2.476571 11 12 13 14 15 11 C 0.000000 12 H 1.107379 0.000000 13 H 1.105846 1.761768 0.000000 14 C 1.543402 2.186822 2.183359 0.000000 15 H 2.186823 2.303938 2.897304 1.107379 0.000000 16 H 2.183360 2.897328 2.296333 1.105845 1.761768 17 O 4.303647 4.653328 5.310290 3.865163 4.038168 18 O 3.865198 4.038192 4.782284 4.303653 4.653372 19 C 4.633555 4.987067 5.569377 4.633534 4.987069 20 H 5.606985 5.837503 6.576920 5.606966 5.837508 21 H 4.817316 5.373750 5.615291 4.817287 5.373739 22 H 3.455812 4.319381 3.720922 3.984881 4.953147 23 H 3.984885 4.953131 4.438747 3.455806 4.319380 16 17 18 19 20 16 H 0.000000 17 O 4.782234 0.000000 18 O 5.310278 2.320708 0.000000 19 C 5.569333 1.447298 1.447301 0.000000 20 H 6.576880 2.066362 2.066364 1.097887 0.000000 21 H 5.615231 2.083606 2.083606 1.098381 1.863591 22 H 4.438704 4.050843 3.238782 3.535427 4.532658 23 H 3.720891 3.238766 4.050755 3.535348 4.532583 21 22 23 21 H 0.000000 22 H 2.926226 0.000000 23 H 2.926121 2.550649 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): 1.9840682 1.1067069 1.0142464 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 383.5888506746 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.618428713929E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=7.81D-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 -0.002898705 0.003889708 0.003981917 2 6 -0.046597649 0.014327726 -0.038179011 3 6 -0.046601392 -0.014329435 -0.038178468 4 6 -0.002899074 -0.003890034 0.003982742 5 6 0.042206120 -0.016775284 0.037233549 6 1 -0.002127860 0.003041156 -0.001079253 7 6 0.042209067 0.016776561 0.037232568 8 1 -0.002128161 -0.003041518 -0.001079522 9 1 -0.000888684 -0.000678348 -0.000536196 10 1 -0.000888276 0.000678273 -0.000536084 11 6 -0.001211659 -0.000152116 -0.000320478 12 1 0.001665035 -0.000136469 -0.000120032 13 1 -0.001404385 0.000597829 0.001880968 14 6 -0.001211589 0.000152594 -0.000320314 15 1 0.001665047 0.000136388 -0.000119949 16 1 -0.001404466 -0.000597542 0.001881018 17 8 0.004016769 0.002568724 -0.002719514 18 8 0.004018292 -0.002568423 -0.002719265 19 6 0.005556174 0.000000422 -0.001821819 20 1 0.000476414 0.000000079 -0.000301256 21 1 0.000123395 0.000000014 -0.000079937 22 1 0.004162779 0.001027733 0.000959150 23 1 0.004162809 -0.001028035 0.000959185 ------------------------------------------------------------------- Cartesian Forces: Max 0.046601392 RMS 0.014661887 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= -0.0010662667 Current lowest Hessian eigenvalue = 0.0005782462 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001686086 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # 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 0.627185 -0.673336 1.471300 2 6 0 0.908571 -1.321113 0.173836 3 6 0 0.908651 1.321128 0.173752 4 6 0 0.627229 0.673459 1.471256 5 6 0 -0.468078 -0.760341 -0.857867 6 1 0 -0.368781 -1.327961 -1.784279 7 6 0 -0.468081 0.760314 -0.857907 8 1 0 -0.368783 1.327904 -1.784335 9 1 0 0.861299 2.416736 0.181887 10 1 0 0.861173 -2.416720 0.182065 11 6 0 2.122043 0.771588 -0.578179 12 1 0 2.097801 1.151446 -1.618057 13 1 0 3.066362 1.150408 -0.146558 14 6 0 2.122014 -0.771697 -0.578109 15 1 0 2.097792 -1.151650 -1.617952 16 1 0 3.066302 -1.150515 -0.146419 17 8 0 -1.708200 -1.159737 -0.253596 18 8 0 -1.708192 1.159735 -0.253635 19 6 0 -2.355259 0.000009 0.319650 20 1 0 -3.400581 0.000007 -0.016429 21 1 0 -2.197823 0.000029 1.406776 22 1 0 0.294799 1.279367 2.304648 23 1 0 0.294719 -1.279168 2.304732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477229 0.000000 3 C 2.395984 2.642240 0.000000 4 C 1.346794 2.395990 1.477224 0.000000 5 C 2.575304 1.809430 2.700394 2.946233 0.000000 6 H 3.466884 2.337925 3.533184 3.949206 1.091006 7 C 2.946212 2.700371 1.809482 2.575315 1.520655 8 H 3.949186 3.533179 2.337945 3.466873 2.286694 9 H 3.356477 3.738156 1.096661 2.180889 3.597519 10 H 2.180887 1.096663 3.738159 3.356479 2.364732 11 C 2.919378 2.533266 1.529613 2.538559 3.022210 12 H 3.877714 3.276995 2.157185 3.454694 3.288852 13 H 3.448636 3.296533 2.188027 2.965498 4.080342 14 C 2.538555 1.529615 2.533270 2.919375 2.605181 15 H 3.454699 2.157190 3.277024 3.877729 2.704540 16 H 2.965469 2.188029 3.296511 3.448599 3.626325 17 O 2.943787 2.656357 3.631147 3.433650 1.436163 18 O 3.433590 3.631086 2.656421 2.943791 2.364248 19 C 3.267210 3.524090 3.524166 3.267256 2.350772 20 H 4.346220 4.511136 4.511209 4.346262 3.144157 21 H 2.904867 3.593778 3.593860 2.904924 2.949371 22 H 2.148952 3.417539 2.217944 1.082671 3.839777 23 H 1.082670 2.217947 3.417532 2.148952 3.294399 6 7 8 9 10 6 H 0.000000 7 C 2.286683 0.000000 8 H 2.655865 1.091003 0.000000 9 H 4.404732 2.364774 2.562164 0.000000 10 H 2.562166 3.597500 4.404740 4.833456 0.000000 11 C 3.473757 2.605210 2.822855 2.207643 3.511848 12 H 3.501302 2.704545 2.478472 2.523825 4.183479 13 H 4.541438 3.626360 3.809730 2.563935 4.206574 14 C 2.822824 3.022240 3.473813 3.511851 2.207643 15 H 2.478454 3.288918 3.501409 4.183504 2.523825 16 H 3.809708 4.080362 4.541491 4.206554 2.563937 17 O 2.040915 2.364251 3.213341 4.425283 2.893352 18 O 3.213335 1.436160 2.040916 2.893444 4.425212 19 C 3.183727 2.350775 3.183731 4.025642 4.025536 20 H 3.752413 3.144154 3.752412 4.903420 4.903317 21 H 3.910471 2.949378 3.910477 4.086448 4.086325 22 H 4.894673 3.294413 4.142762 2.473994 4.299674 23 H 4.142780 3.839744 4.894642 4.299673 2.473987 11 12 13 14 15 11 C 0.000000 12 H 1.107351 0.000000 13 H 1.105233 1.761653 0.000000 14 C 1.543285 2.186448 2.184609 0.000000 15 H 2.186449 2.303096 2.898724 1.107350 0.000000 16 H 2.184610 2.898747 2.300923 1.105233 1.761653 17 O 4.301876 4.657141 5.305156 3.863473 4.043156 18 O 3.863507 4.043179 4.775764 4.301882 4.657185 19 C 4.631162 4.991017 5.561901 4.631141 4.991020 20 H 5.604487 5.841509 6.569757 5.604468 5.841514 21 H 4.816284 5.378453 5.607840 4.816255 5.378443 22 H 3.450703 4.319120 3.702243 3.981942 4.954535 23 H 3.981945 4.954519 4.426474 3.450696 4.319118 16 17 18 19 20 16 H 0.000000 17 O 4.775714 0.000000 18 O 5.305143 2.319472 0.000000 19 C 5.561857 1.446481 1.446484 0.000000 20 H 6.569717 2.065286 2.065289 1.098020 0.000000 21 H 5.607779 2.083657 2.083656 1.098467 1.863369 22 H 4.426430 4.062739 3.251323 3.549617 4.547527 23 H 3.702211 3.251306 4.062652 3.549538 4.547452 21 22 23 21 H 0.000000 22 H 2.942116 0.000000 23 H 2.942011 2.558535 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): 1.9893788 1.1108769 1.0173590 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 383.8948105968 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.710499048263E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=7.72D-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=7.08D-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 -0.002514007 0.002880976 0.002727123 2 6 -0.045734467 0.014038581 -0.036192177 3 6 -0.045739240 -0.014040608 -0.036192422 4 6 -0.002514355 -0.002881456 0.002727813 5 6 0.040430395 -0.014793471 0.036089496 6 1 -0.001618504 0.002952540 -0.000660672 7 6 0.040434081 0.014795025 0.036089220 8 1 -0.001618765 -0.002952890 -0.000660878 9 1 -0.001062204 -0.000706482 -0.000672402 10 1 -0.001061781 0.000706385 -0.000672289 11 6 -0.002147286 -0.000206627 -0.000356159 12 1 0.001737713 -0.000088047 -0.000075420 13 1 -0.001580436 0.000606450 0.002061852 14 6 -0.002147104 0.000207145 -0.000356000 15 1 0.001737700 0.000087964 -0.000075327 16 1 -0.001580490 -0.000606127 0.002061866 17 8 0.004945889 0.002602696 -0.002628969 18 8 0.004947473 -0.002602317 -0.002628662 19 6 0.005967200 0.000000476 -0.001857652 20 1 0.000516235 0.000000086 -0.000317930 21 1 0.000146999 0.000000012 -0.000083327 22 1 0.004227474 0.001016106 0.000836441 23 1 0.004227480 -0.001016416 0.000836476 ------------------------------------------------------------------- Cartesian Forces: Max 0.045739240 RMS 0.014124970 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 = 0.000005272 at pt 29 Maximum DWI gradient std dev = 0.001487474 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # 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 0.626420 -0.672493 1.472008 2 6 0 0.893606 -1.316535 0.162183 3 6 0 0.893684 1.316549 0.162099 4 6 0 0.626463 0.672617 1.471965 5 6 0 -0.455015 -0.764921 -0.846114 6 1 0 -0.374207 -1.316668 -1.786440 7 6 0 -0.455017 0.764895 -0.846154 8 1 0 -0.374209 1.316609 -1.786496 9 1 0 0.856781 2.413976 0.178997 10 1 0 0.856656 -2.413961 0.179175 11 6 0 2.121170 0.771512 -0.578294 12 1 0 2.104769 1.151215 -1.618279 13 1 0 3.059840 1.152801 -0.138069 14 6 0 2.121141 -0.771620 -0.578223 15 1 0 2.104760 -1.151420 -1.618173 16 1 0 3.059780 -1.152906 -0.137930 17 8 0 -1.706855 -1.159089 -0.254236 18 8 0 -1.706846 1.159087 -0.254275 19 6 0 -2.353213 0.000009 0.319031 20 1 0 -3.398462 0.000007 -0.017718 21 1 0 -2.197189 0.000029 1.406444 22 1 0 0.311553 1.283412 2.307824 23 1 0 0.311472 -1.283214 2.307908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483853 0.000000 3 C 2.396578 2.633085 0.000000 4 C 1.345110 2.396584 1.483848 0.000000 5 C 2.559636 1.771925 2.677312 2.934211 0.000000 6 H 3.468962 2.324754 3.512575 3.946618 1.093237 7 C 2.934190 2.677290 1.771974 2.559646 1.529816 8 H 3.946599 3.512571 2.324775 3.468953 2.285523 9 H 3.354287 3.730731 1.098177 2.181088 3.588460 10 H 2.181086 1.098179 3.730734 3.354289 2.343295 11 C 2.919447 2.532817 1.533614 2.539191 3.011491 12 H 3.880890 3.275173 2.159586 3.458909 3.289424 13 H 3.441741 3.298536 2.192977 2.957044 4.066102 14 C 2.539187 1.533616 2.532821 2.919444 2.590056 15 H 3.458914 2.159590 3.275202 3.880905 2.701464 16 H 2.957016 2.192978 3.298515 3.441704 3.606361 17 O 2.942935 2.638293 3.614543 3.432097 1.439719 18 O 3.432036 3.614484 2.638355 2.942939 2.370477 19 C 3.264939 3.507096 3.507171 3.264985 2.354960 20 H 4.344101 4.493050 4.493121 4.344143 3.152021 21 H 2.903334 3.582532 3.582612 2.903390 2.948615 22 H 2.150185 3.420860 2.223536 1.082082 3.838049 23 H 1.082081 2.223539 3.420853 2.150185 3.286941 6 7 8 9 10 6 H 0.000000 7 C 2.285513 0.000000 8 H 2.633277 1.093234 0.000000 9 H 4.392718 2.343335 2.565680 0.000000 10 H 2.565681 3.588442 4.392727 4.827937 0.000000 11 C 3.470881 2.590084 2.825562 2.206776 3.509985 12 H 3.502006 2.701468 2.490178 2.526310 4.183194 13 H 4.539612 3.606394 3.812721 2.558235 4.204338 14 C 2.825531 3.011521 3.470936 3.509987 2.206776 15 H 2.490160 3.289489 3.502112 4.183219 2.526309 16 H 3.812698 4.066121 4.539665 4.204319 2.558236 17 O 2.036770 2.370481 3.202007 4.418904 2.886891 18 O 3.202002 1.439717 2.036771 2.886980 4.418834 19 C 3.175391 2.354964 3.175395 4.018819 4.018715 20 H 3.742744 3.152020 3.742742 4.896227 4.896125 21 H 3.905312 2.948623 3.905317 4.081727 4.081605 22 H 4.898334 3.286954 4.151485 2.471306 4.301029 23 H 4.151501 3.838016 4.898304 4.301028 2.471299 11 12 13 14 15 11 C 0.000000 12 H 1.107255 0.000000 13 H 1.104663 1.761586 0.000000 14 C 1.543132 2.186156 2.185929 0.000000 15 H 2.186157 2.302635 2.900400 1.107254 0.000000 16 H 2.185930 2.900423 2.305707 1.104663 1.761586 17 O 4.299536 4.661180 5.299029 3.861173 4.048308 18 O 3.861206 4.048331 4.768107 4.299542 4.661223 19 C 4.628230 4.995203 5.553289 4.628209 4.995205 20 H 5.601411 5.845736 6.561485 5.601392 5.845742 21 H 4.814830 5.383402 5.599174 4.814802 5.383392 22 H 3.444769 4.318262 3.681377 3.978321 4.955548 23 H 3.978325 4.955533 4.412539 3.444762 4.318260 16 17 18 19 20 16 H 0.000000 17 O 4.768058 0.000000 18 O 5.299016 2.318176 0.000000 19 C 5.553244 1.445656 1.445659 0.000000 20 H 6.561444 2.064214 2.064216 1.098155 0.000000 21 H 5.599113 2.083708 2.083708 1.098549 1.863141 22 H 4.412495 4.074793 3.264007 3.564183 4.562837 23 H 3.681345 3.263991 4.074706 3.564105 4.562763 21 22 23 21 H 0.000000 22 H 2.958605 0.000000 23 H 2.958501 2.566626 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): 1.9950386 1.1153246 1.0206593 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 384.2335590849 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.798294340514E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.002092220 0.002098510 0.001568785 2 6 -0.043685112 0.013259365 -0.033431208 3 6 -0.043690898 -0.013261735 -0.033432307 4 6 -0.002092589 -0.002099138 0.001569298 5 6 0.037597070 -0.012656252 0.034031840 6 1 -0.001128298 0.002798236 -0.000315609 7 6 0.037601431 0.012658055 0.034032312 8 1 -0.001128505 -0.002798558 -0.000315744 9 1 -0.001205721 -0.000698035 -0.000776148 10 1 -0.001205281 0.000697912 -0.000776030 11 6 -0.003063845 -0.000242370 -0.000330690 12 1 0.001765905 -0.000031438 -0.000019781 13 1 -0.001723366 0.000589321 0.002197668 14 6 -0.003063512 0.000242926 -0.000330528 15 1 0.001765863 0.000031358 -0.000019680 16 1 -0.001723379 -0.000588962 0.002197638 17 8 0.005808539 0.002572670 -0.002486903 18 8 0.005810199 -0.002572194 -0.002486529 19 6 0.006289572 0.000000533 -0.001856955 20 1 0.000549600 0.000000095 -0.000330235 21 1 0.000171802 0.000000009 -0.000085717 22 1 0.004221379 0.000980080 0.000698241 23 1 0.004221364 -0.000980391 0.000698282 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690898 RMS 0.013259521 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 = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401551 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57833 # OF POINTS ALONG THE PATH = 10 # 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 0.625755 -0.671837 1.472376 2 6 0 0.878438 -1.311975 0.150764 3 6 0 0.878514 1.311988 0.150680 4 6 0 0.625798 0.671960 1.472332 5 6 0 -0.442151 -0.769063 -0.834366 6 1 0 -0.378046 -1.305271 -1.787444 7 6 0 -0.442152 0.769038 -0.834406 8 1 0 -0.378050 1.305211 -1.787500 9 1 0 0.851382 2.411115 0.175524 10 1 0 0.851259 -2.411101 0.175702 11 6 0 2.119909 0.771420 -0.578396 12 1 0 2.112293 1.151223 -1.618267 13 1 0 3.052304 1.155250 -0.128452 14 6 0 2.119880 -0.771528 -0.578325 15 1 0 2.112284 -1.151428 -1.618161 16 1 0 3.052244 -1.155354 -0.128314 17 8 0 -1.705188 -1.158409 -0.254880 18 8 0 -1.705179 1.158407 -0.254919 19 6 0 -2.350912 0.000009 0.318370 20 1 0 -3.396055 0.000008 -0.019148 21 1 0 -2.196397 0.000029 1.406078 22 1 0 0.329409 1.287572 2.310651 23 1 0 0.329328 -1.287376 2.310735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490061 0.000000 3 C 2.397150 2.623963 0.000000 4 C 1.343796 2.397157 1.490056 0.000000 5 C 2.543803 1.734702 2.654288 2.921971 0.000000 6 H 3.469189 2.309859 3.490746 3.942496 1.095438 7 C 2.921949 2.654267 1.734747 2.543812 1.538101 8 H 3.942478 3.490744 2.309879 3.469182 2.283678 9 H 3.352212 3.723270 1.099742 2.181115 3.578636 10 H 2.181113 1.099745 3.723273 3.352214 2.321515 11 C 2.919101 2.532480 1.537799 2.539241 3.000460 12 H 3.883994 3.274021 2.162690 3.462826 3.290469 13 H 3.433517 3.300129 2.197235 2.946865 4.051236 14 C 2.539236 1.537800 2.532484 2.919098 2.574794 15 H 3.462830 2.162694 3.274050 3.884009 2.699199 16 H 2.946836 2.197236 3.300108 3.433479 3.585879 17 O 2.941676 2.619782 3.597618 3.430307 1.443141 18 O 3.430246 3.597561 2.619841 2.941679 2.376161 19 C 3.262461 3.489714 3.489786 3.262506 2.358738 20 H 4.341770 4.474534 4.474603 4.341811 3.159367 21 H 2.901782 3.570963 3.571042 2.901837 2.947621 22 H 2.151699 3.424060 2.228809 1.081482 3.836168 23 H 1.081482 2.228811 3.424053 2.151699 3.279556 6 7 8 9 10 6 H 0.000000 7 C 2.283670 0.000000 8 H 2.610482 1.095435 0.000000 9 H 4.379070 2.321552 2.566707 0.000000 10 H 2.566708 3.578619 4.379079 4.822215 0.000000 11 C 3.466153 2.574821 2.826068 2.205936 3.508073 12 H 3.502110 2.699202 2.500832 2.528815 4.183143 13 H 4.535826 3.585910 3.813431 2.552186 4.201901 14 C 2.826036 3.000488 3.466209 3.508075 2.205936 15 H 2.500813 3.290532 3.502215 4.183167 2.528815 16 H 3.813407 4.051253 4.535879 4.201882 2.552187 17 O 2.032640 2.376166 3.190556 4.411666 2.879246 18 O 3.190552 1.443139 2.032641 2.879333 4.411597 19 C 3.167082 2.358742 3.167085 4.011050 4.010948 20 H 3.733497 3.159366 3.733494 4.887949 4.887850 21 H 3.899844 2.947630 3.899850 4.076340 4.076220 22 H 4.900786 3.279568 4.158804 2.468516 4.302385 23 H 4.158818 3.836135 4.900757 4.302383 2.468508 11 12 13 14 15 11 C 0.000000 12 H 1.107086 0.000000 13 H 1.104145 1.761585 0.000000 14 C 1.542948 2.185980 2.187299 0.000000 15 H 2.185981 2.302651 2.902350 1.107086 0.000000 16 H 2.187300 2.902373 2.310605 1.104144 1.761586 17 O 4.296541 4.665446 5.291761 3.858165 4.053600 18 O 3.858198 4.053623 4.759164 4.296547 4.665489 19 C 4.624663 4.999606 5.543372 4.624642 4.999608 20 H 5.597650 5.850160 6.551935 5.597632 5.850166 21 H 4.812865 5.388573 5.589112 4.812837 5.388562 22 H 3.437861 4.316672 3.657990 3.973898 4.956100 23 H 3.973901 4.956085 4.396664 3.437854 4.316669 16 17 18 19 20 16 H 0.000000 17 O 4.759116 0.000000 18 O 5.291747 2.316816 0.000000 19 C 5.543328 1.444821 1.444824 0.000000 20 H 6.551895 2.063135 2.063138 1.098290 0.000000 21 H 5.589051 2.083757 2.083757 1.098628 1.862914 22 H 4.396620 4.087097 3.276947 3.579263 4.578740 23 H 3.657958 3.276930 4.087010 3.579185 4.578667 21 22 23 21 H 0.000000 22 H 2.975855 0.000000 23 H 2.975752 2.574948 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): 2.0010100 1.1200742 1.0241674 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 384.6058687668 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.879792323281E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9977 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=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-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 -0.001626605 0.001492770 0.000542279 2 6 -0.040412027 0.011967565 -0.029883721 3 6 -0.040418706 -0.011970263 -0.029885666 4 6 -0.001627039 -0.001493540 0.000542572 5 6 0.033697533 -0.010381251 0.031013576 6 1 -0.000685932 0.002587774 -0.000058522 7 6 0.033702412 0.010383234 0.031014764 8 1 -0.000686073 -0.002588050 -0.000058580 9 1 -0.001309610 -0.000649920 -0.000840039 10 1 -0.001309156 0.000649770 -0.000839911 11 6 -0.003918458 -0.000255996 -0.000234641 12 1 0.001745499 0.000029945 0.000045300 13 1 -0.001823631 0.000545081 0.002279050 14 6 -0.003917936 0.000256590 -0.000234469 15 1 0.001745429 -0.000030017 0.000045406 16 1 -0.001823592 -0.000544690 0.002278969 17 8 0.006551240 0.002470408 -0.002295004 18 8 0.006552993 -0.002469812 -0.002294550 19 6 0.006509189 0.000000592 -0.001817626 20 1 0.000574832 0.000000106 -0.000337041 21 1 0.000197651 0.000000008 -0.000086901 22 1 0.004141009 0.000919127 0.000552349 23 1 0.004140980 -0.000919429 0.000552406 ------------------------------------------------------------------- Cartesian Forces: Max 0.040418706 RMS 0.012054598 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440077 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # 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 0.625213 -0.671321 1.472402 2 6 0 0.863091 -1.307514 0.139615 3 6 0 0.863164 1.307526 0.139529 4 6 0 0.625255 0.671443 1.472358 5 6 0 -0.429586 -0.772747 -0.822684 6 1 0 -0.380374 -1.293683 -1.787536 7 6 0 -0.429584 0.772722 -0.822723 8 1 0 -0.380378 1.293622 -1.787593 9 1 0 0.844981 2.408245 0.171456 10 1 0 0.844861 -2.408231 0.171636 11 6 0 2.118178 0.771317 -0.578453 12 1 0 2.120455 1.151534 -1.617934 13 1 0 3.043570 1.157706 -0.117488 14 6 0 2.118150 -0.771425 -0.578383 15 1 0 2.120446 -1.151739 -1.617827 16 1 0 3.043510 -1.157808 -0.117350 17 8 0 -1.703132 -1.157694 -0.255533 18 8 0 -1.703122 1.157693 -0.255571 19 6 0 -2.348284 0.000010 0.317659 20 1 0 -3.393275 0.000008 -0.020757 21 1 0 -2.195387 0.000029 1.405668 22 1 0 0.348730 1.291872 2.313130 23 1 0 0.348649 -1.291677 2.313214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495877 0.000000 3 C 2.397708 2.615039 0.000000 4 C 1.342764 2.397716 1.495873 0.000000 5 C 2.527906 1.697942 2.631461 2.909569 0.000000 6 H 3.467815 2.293536 3.467889 3.936994 1.097605 7 C 2.909546 2.631442 1.697982 2.527913 1.545469 8 H 3.936976 3.467889 2.293554 3.467808 2.281086 9 H 3.350296 3.715939 1.101332 2.181079 3.568129 10 H 2.181077 1.101334 3.715941 3.350299 2.299499 11 C 2.918246 2.532273 1.542103 2.538626 2.989128 12 H 3.886995 3.273661 2.166517 3.466413 3.292110 13 H 3.423674 3.301197 2.200608 2.934674 4.035686 14 C 2.538622 1.542104 2.532277 2.918243 2.559422 15 H 3.466416 2.166521 3.273689 3.887009 2.697879 16 H 2.934646 2.200607 3.301177 3.423637 3.564851 17 O 2.939984 2.600786 3.580399 3.428227 1.446294 18 O 3.428166 3.580344 2.600842 2.939987 2.381199 19 C 3.259724 3.471922 3.471991 3.259768 2.361977 20 H 4.339177 4.455557 4.455622 4.339217 3.166022 21 H 2.900163 3.559051 3.559127 2.900219 2.946318 22 H 2.153461 3.427177 2.233702 1.080877 3.834287 23 H 1.080877 2.233704 3.427169 2.153460 3.272429 6 7 8 9 10 6 H 0.000000 7 C 2.281078 0.000000 8 H 2.587305 1.097603 0.000000 9 H 4.363876 2.299531 2.565495 0.000000 10 H 2.565496 3.568112 4.363887 4.816476 0.000000 11 C 3.459606 2.559446 2.824465 2.205204 3.506209 12 H 3.501713 2.697881 2.510605 2.531417 4.183495 13 H 4.530095 3.564880 3.811974 2.545806 4.199265 14 C 2.824433 2.989154 3.459661 3.506211 2.205204 15 H 2.510587 3.292172 3.501818 4.183518 2.531416 16 H 3.811951 4.035702 4.530147 4.199246 2.545807 17 O 2.028600 2.381205 3.178969 4.403535 2.870293 18 O 3.178966 1.446293 2.028601 2.870377 4.403469 19 C 3.158822 2.361983 3.158825 4.002239 4.002139 20 H 3.724611 3.166023 3.724607 4.878460 4.878363 21 H 3.894165 2.946327 3.894170 4.070212 4.070093 22 H 4.902260 3.272440 4.165037 2.465627 4.303825 23 H 4.165049 3.834253 4.902232 4.303823 2.465619 11 12 13 14 15 11 C 0.000000 12 H 1.106838 0.000000 13 H 1.103692 1.761681 0.000000 14 C 1.542743 2.185965 2.188693 0.000000 15 H 2.185966 2.303273 2.904602 1.106837 0.000000 16 H 2.188694 2.904624 2.315514 1.103692 1.761681 17 O 4.292759 4.669957 5.283116 3.854300 4.059018 18 O 3.854332 4.059041 4.748701 4.292764 4.669999 19 C 4.620305 5.004214 5.531881 4.620285 5.004216 20 H 5.593037 5.854760 6.540841 5.593019 5.854765 21 H 4.810246 5.393944 5.577355 4.810218 5.393933 22 H 3.429749 4.314159 3.631538 3.968487 4.956071 23 H 3.968491 4.956057 4.378401 3.429741 4.314155 16 17 18 19 20 16 H 0.000000 17 O 4.748654 0.000000 18 O 5.283102 2.315387 0.000000 19 C 5.531837 1.443970 1.443972 0.000000 20 H 6.540801 2.062033 2.062035 1.098423 0.000000 21 H 5.577295 2.083801 2.083801 1.098700 1.862693 22 H 4.378357 4.099822 3.290338 3.595093 4.595492 23 H 3.631507 3.290322 4.099736 3.595016 4.595418 21 22 23 21 H 0.000000 22 H 2.994140 0.000000 23 H 2.994038 2.583549 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): 2.0072494 1.1251704 1.0279178 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 385.0135764041 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.952875033848E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9975 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=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-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 -0.001102492 0.001018656 -0.000319886 2 6 -0.035857233 0.010139423 -0.025521938 3 6 -0.035864527 -0.010142373 -0.025524609 4 6 -0.001103038 -0.001019563 -0.000319852 5 6 0.028707392 -0.007975053 0.026961968 6 1 -0.000313159 0.002324769 0.000102717 7 6 0.028712500 0.007977087 0.026963739 8 1 -0.000313235 -0.002324988 0.000102729 9 1 -0.001363700 -0.000559871 -0.000856967 10 1 -0.001363234 0.000559699 -0.000856827 11 6 -0.004663623 -0.000242432 -0.000054197 12 1 0.001670218 0.000092392 0.000118247 13 1 -0.001868226 0.000471314 0.002293018 14 6 -0.004662877 0.000243057 -0.000054004 15 1 0.001670119 -0.000092451 0.000118352 16 1 -0.001868121 -0.000470895 0.002292879 17 8 0.007107429 0.002281841 -0.002051118 18 8 0.007109275 -0.002281107 -0.002050571 19 6 0.006600052 0.000000659 -0.001732965 20 1 0.000589055 0.000000117 -0.000336131 21 1 0.000224480 0.000000006 -0.000086435 22 1 0.003976489 0.000829933 0.000405886 23 1 0.003976455 -0.000830217 0.000405967 ------------------------------------------------------------------- Cartesian Forces: Max 0.035864527 RMS 0.010494534 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 = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.001655083 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # 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 0.624845 -0.670915 1.472071 2 6 0 0.847578 -1.303278 0.128809 3 6 0 0.847647 1.303289 0.128722 4 6 0 0.624887 0.671037 1.472027 5 6 0 -0.417479 -0.775905 -0.811176 6 1 0 -0.381251 -1.281744 -1.787002 7 6 0 -0.417475 0.775882 -0.811215 8 1 0 -0.381256 1.281682 -1.787058 9 1 0 0.837361 2.405499 0.166756 10 1 0 0.837243 -2.405486 0.166936 11 6 0 2.115838 0.771211 -0.578411 12 1 0 2.129405 1.152246 -1.617140 13 1 0 3.033338 1.160084 -0.104801 14 6 0 2.115810 -0.771319 -0.578340 15 1 0 2.129394 -1.152451 -1.617033 16 1 0 3.033279 -1.160183 -0.104664 17 8 0 -1.700577 -1.156944 -0.256199 18 8 0 -1.700567 1.156943 -0.256237 19 6 0 -2.345206 0.000010 0.316880 20 1 0 -3.389988 0.000009 -0.022604 21 1 0 -2.194052 0.000029 1.405200 22 1 0 0.370120 1.296343 2.315281 23 1 0 0.370039 -1.296150 2.315366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501281 0.000000 3 C 2.398273 2.606568 0.000000 4 C 1.341953 2.398281 1.501277 0.000000 5 C 2.512106 1.661946 2.609023 2.897100 0.000000 6 H 3.465096 2.276140 3.444210 3.930259 1.099737 7 C 2.897075 2.609006 1.661979 2.512112 1.551787 8 H 3.930241 3.444212 2.276155 3.465090 2.277569 9 H 3.348631 3.708985 1.102913 2.181108 3.557008 10 H 2.181106 1.102915 3.708987 3.348635 2.277403 11 C 2.916722 2.532222 1.546432 2.537177 2.977490 12 H 3.889838 3.274296 2.171117 3.469595 3.294535 13 H 3.411734 3.301557 2.202791 2.919964 4.019348 14 C 2.537172 1.546432 2.532226 2.916719 2.543971 15 H 3.469598 2.171121 3.274323 3.889851 2.697732 16 H 2.919937 2.202789 3.301538 3.411697 3.543242 17 O 2.937810 2.581228 3.562915 3.425794 1.448976 18 O 3.425734 3.562863 2.581280 2.937811 2.385408 19 C 3.256655 3.453664 3.453730 3.256699 2.364463 20 H 4.336250 4.436039 4.436100 4.336291 3.171702 21 H 2.898416 3.546731 3.546804 2.898471 2.944590 22 H 2.155457 3.430257 2.238107 1.080274 3.832657 23 H 1.080274 2.238108 3.430249 2.155457 3.265901 6 7 8 9 10 6 H 0.000000 7 C 2.277563 0.000000 8 H 2.563426 1.099735 0.000000 9 H 4.347176 2.277431 2.562300 0.000000 10 H 2.562303 3.556993 4.347188 4.810985 0.000000 11 C 3.451199 2.543992 2.820795 2.204693 3.504533 12 H 3.500936 2.697733 2.519730 2.534227 4.184503 13 H 4.522360 3.543268 3.808442 2.539118 4.196423 14 C 2.820764 2.977515 3.451253 3.504535 2.204693 15 H 2.519712 3.294595 3.501039 4.184526 2.534226 16 H 3.808419 4.019362 4.522411 4.196405 2.539119 17 O 2.024735 2.385416 3.167182 4.394431 2.859796 18 O 3.167180 1.448976 2.024736 2.859876 4.394366 19 C 3.150608 2.364470 3.150610 3.992198 3.992101 20 H 3.715977 3.171705 3.715973 4.867516 4.867423 21 H 3.888359 2.944600 3.888364 4.063188 4.063071 22 H 4.903042 3.265910 4.170608 2.462661 4.305477 23 H 4.170619 3.832623 4.903014 4.305475 2.462652 11 12 13 14 15 11 C 0.000000 12 H 1.106494 0.000000 13 H 1.103329 1.761910 0.000000 14 C 1.542530 2.186182 2.190071 0.000000 15 H 2.186183 2.304696 2.907194 1.106494 0.000000 16 H 2.190073 2.907215 2.320267 1.103329 1.761910 17 O 4.287963 4.674749 5.272712 3.849324 4.064550 18 O 3.849355 4.064574 4.736328 4.287969 4.674790 19 C 4.614890 5.009014 5.518362 4.614870 5.009015 20 H 5.587288 5.859512 6.527760 5.587271 5.859517 21 H 4.806723 5.399483 5.563402 4.806695 5.399471 22 H 3.420051 4.310427 3.601125 3.961780 4.955273 23 H 3.961785 4.955261 4.357001 3.420043 4.310422 16 17 18 19 20 16 H 0.000000 17 O 4.736282 0.000000 18 O 5.272698 2.313887 0.000000 19 C 5.518319 1.443090 1.443093 0.000000 20 H 6.527721 2.060877 2.060879 1.098553 0.000000 21 H 5.563342 2.083831 2.083831 1.098766 1.862494 22 H 4.356957 4.113261 3.304525 3.612074 4.613524 23 H 3.601095 3.304509 4.113176 3.611998 4.613451 21 22 23 21 H 0.000000 22 H 3.013911 0.000000 23 H 3.013809 2.592493 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): 2.0136972 1.1306928 1.0319695 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 385.4601496518 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.101533818157 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9973 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=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 -0.000496994 0.000638938 -0.000977691 2 6 -0.029979329 0.007768205 -0.020341085 3 6 -0.029986743 -0.007771239 -0.020344206 4 6 -0.000497689 -0.000639975 -0.000977946 5 6 0.022634355 -0.005464471 0.021804943 6 1 -0.000027860 0.002005534 0.000164874 7 6 0.022639218 0.005466334 0.021807017 8 1 -0.000027881 -0.002005693 0.000164938 9 1 -0.001355595 -0.000427336 -0.000818703 10 1 -0.001355126 0.000427152 -0.000818553 11 6 -0.005236555 -0.000193670 0.000231948 12 1 0.001530089 0.000150982 0.000197155 13 1 -0.001837964 0.000364282 0.002219639 14 6 -0.005235566 0.000194324 0.000232166 15 1 0.001529969 -0.000151022 0.000197253 16 1 -0.001837784 -0.000363849 0.002219444 17 8 0.007383093 0.001984057 -0.001748810 18 8 0.007385016 -0.001983164 -0.001748161 19 6 0.006516009 0.000000731 -0.001589178 20 1 0.000587315 0.000000129 -0.000323420 21 1 0.000252171 0.000000004 -0.000083424 22 1 0.003708938 0.000705383 0.000265844 23 1 0.003708910 -0.000705638 0.000265957 ------------------------------------------------------------------- Cartesian Forces: Max 0.029986743 RMS 0.008574080 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 = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002173875 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35177 # 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 0.624776 -0.670606 1.471332 2 6 0 0.831921 -1.299502 0.118501 3 6 0 0.831986 1.299511 0.118412 4 6 0 0.624818 0.670728 1.471288 5 6 0 -0.406130 -0.778392 -0.800092 6 1 0 -0.380711 -1.269214 -1.786225 7 6 0 -0.406124 0.778370 -0.800129 8 1 0 -0.380715 1.269151 -1.786281 9 1 0 0.828109 2.403104 0.161346 10 1 0 0.827994 -2.403093 0.161527 11 6 0 2.112626 0.771118 -0.578146 12 1 0 2.139391 1.153532 -1.615618 13 1 0 3.021107 1.162206 -0.089736 14 6 0 2.112598 -0.771226 -0.578075 15 1 0 2.139380 -1.153737 -1.615510 16 1 0 3.021050 -1.162303 -0.089601 17 8 0 -1.697331 -1.156166 -0.256887 18 8 0 -1.697320 1.156165 -0.256925 19 6 0 -2.341456 0.000011 0.316011 20 1 0 -3.385949 0.000010 -0.024772 21 1 0 -2.192174 0.000029 1.404646 22 1 0 0.394645 1.301002 2.317164 23 1 0 0.394564 -1.300810 2.317250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506178 0.000000 3 C 2.398894 2.599014 0.000000 4 C 1.341334 2.398902 1.506175 0.000000 5 C 2.496748 1.627310 2.587328 2.884782 0.000000 6 H 3.461360 2.258179 3.420033 3.922480 1.101822 7 C 2.884757 2.587313 1.627336 2.496751 1.556762 8 H 3.922463 3.420038 2.258190 3.461353 2.272806 9 H 3.347402 3.702856 1.104434 2.181376 3.545366 10 H 2.181375 1.104435 3.702857 3.347406 2.255532 11 C 2.914211 2.532389 1.550623 2.534528 2.965531 12 H 3.892403 3.276282 2.176575 3.472178 3.298044 13 H 3.396842 3.300895 2.203277 2.901818 4.002060 14 C 2.534523 1.550622 2.532393 2.914208 2.528505 15 H 3.472180 2.176578 3.276308 3.892415 2.699150 16 H 2.901793 2.203274 3.300878 3.396807 3.521043 17 O 2.935080 2.560972 3.545229 3.422939 1.450856 18 O 3.422879 3.545181 2.561018 2.935081 2.388454 19 C 3.253157 3.434831 3.434892 3.253201 2.365816 20 H 4.332894 4.415844 4.415901 4.332933 3.175901 21 H 2.896448 3.533851 3.533921 2.896502 2.942238 22 H 2.157691 3.433359 2.241825 1.079690 3.831762 23 H 1.079690 2.241825 3.433351 2.157690 3.260651 6 7 8 9 10 6 H 0.000000 7 C 2.272802 0.000000 8 H 2.538364 1.101820 0.000000 9 H 4.328994 2.255554 2.557412 0.000000 10 H 2.557418 3.545354 4.329008 4.806196 0.000000 11 C 3.440805 2.528523 2.815027 2.204588 3.503286 12 H 3.499959 2.699151 2.528523 2.537419 4.186596 13 H 4.512454 3.521065 3.802906 2.532215 4.193356 14 C 2.814997 2.965555 3.440859 3.503288 2.204588 15 H 2.528504 3.298101 3.500061 4.186618 2.537417 16 H 3.802885 4.002072 4.512504 4.193338 2.532216 17 O 2.021174 2.388463 3.155105 4.384195 2.847308 18 O 3.155104 1.450857 2.021174 2.847384 4.384134 19 C 3.142427 2.365824 3.142428 3.980568 3.980475 20 H 3.707438 3.175906 3.707433 4.854665 4.854577 21 H 3.882530 2.942248 3.882534 4.054956 4.054843 22 H 4.903569 3.260658 4.176178 2.459689 4.307537 23 H 4.176189 3.831728 4.903542 4.307535 2.459680 11 12 13 14 15 11 C 0.000000 12 H 1.106031 0.000000 13 H 1.103101 1.762331 0.000000 14 C 1.542344 2.186757 2.191352 0.000000 15 H 2.186758 2.307269 2.910158 1.106031 0.000000 16 H 2.191353 2.910178 2.324509 1.103101 1.762332 17 O 4.281753 4.679882 5.259891 3.842773 4.070161 18 O 3.842803 4.070185 4.721392 4.281758 4.679922 19 C 4.607925 5.013960 5.502038 4.607906 5.013961 20 H 5.579888 5.864365 6.511934 5.579871 5.864370 21 H 4.801807 5.405092 5.546363 4.801779 5.405079 22 H 3.408087 4.304958 3.565212 3.953214 4.953359 23 H 3.953219 4.953349 4.331139 3.408080 4.304952 16 17 18 19 20 16 H 0.000000 17 O 4.721350 0.000000 18 O 5.259877 2.312331 0.000000 19 C 5.501997 1.442170 1.442172 0.000000 20 H 6.511897 2.059623 2.059625 1.098680 0.000000 21 H 5.546305 2.083831 2.083831 1.098823 1.862346 22 H 4.331096 4.127927 3.320125 3.630901 4.633587 23 H 3.565185 3.320110 4.127842 3.630826 4.633516 21 22 23 21 H 0.000000 22 H 3.035927 0.000000 23 H 3.035826 2.601812 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): 2.0202352 1.1367819 1.0364241 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 385.9510974013 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.106503793009 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9972 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=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.68D-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 0.000220479 0.000324927 -0.001370316 2 6 -0.022839949 0.004912086 -0.014437548 3 6 -0.022846709 -0.004914910 -0.014440650 4 6 0.000219603 -0.000326079 -0.001370858 5 6 0.015625401 -0.002953593 0.015534407 6 1 0.000152777 0.001617054 0.000130450 7 6 0.015629322 0.002954954 0.015536305 8 1 0.000152790 -0.001617157 0.000130535 9 1 -0.001268274 -0.000256649 -0.000714491 10 1 -0.001267819 0.000256471 -0.000714339 11 6 -0.005537244 -0.000098196 0.000654520 12 1 0.001309122 0.000197316 0.000278775 13 1 -0.001703272 0.000219842 0.002026251 14 6 -0.005536026 0.000098877 0.000654755 15 1 0.001308995 -0.000197328 0.000278855 16 1 -0.001703015 -0.000219413 0.002026008 17 8 0.007228356 0.001541299 -0.001376829 18 8 0.007230312 -0.001540230 -0.001376067 19 6 0.006174431 0.000000798 -0.001360620 20 1 0.000560732 0.000000139 -0.000291174 21 1 0.000280037 0.000000006 -0.000076213 22 1 0.003304977 0.000533009 0.000139050 23 1 0.003304975 -0.000533224 0.000139195 ------------------------------------------------------------------- Cartesian Forces: Max 0.022846709 RMS 0.006332740 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 = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003326761 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60943 # 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 0.625351 -0.670398 1.470092 2 6 0 0.816206 -1.296689 0.109071 3 6 0 0.816266 1.296696 0.108979 4 6 0 0.625392 0.670519 1.470047 5 6 0 -0.396195 -0.779916 -0.790110 6 1 0 -0.378772 -1.255863 -1.785892 7 6 0 -0.396186 0.779894 -0.790146 8 1 0 -0.378776 1.255799 -1.785948 9 1 0 0.816435 2.401523 0.155152 10 1 0 0.816325 -2.401514 0.155335 11 6 0 2.108007 0.771088 -0.577339 12 1 0 2.150757 1.155716 -1.612790 13 1 0 3.006077 1.163618 -0.071159 14 6 0 2.107981 -0.771195 -0.577268 15 1 0 2.150744 -1.155921 -1.612682 16 1 0 3.006022 -1.163710 -0.071026 17 8 0 -1.693054 -1.155409 -0.257597 18 8 0 -1.693041 1.155408 -0.257634 19 6 0 -2.336614 0.000011 0.315030 20 1 0 -3.380711 0.000011 -0.027346 21 1 0 -2.189250 0.000029 1.403973 22 1 0 0.424225 1.305735 2.318962 23 1 0 0.424144 -1.305545 2.319049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510313 0.000000 3 C 2.399695 2.593384 0.000000 4 C 1.340917 2.399703 1.510310 0.000000 5 C 2.482753 1.595461 2.567243 2.873276 0.000000 6 H 3.457234 2.240652 3.396205 3.914133 1.103816 7 C 2.873250 2.567233 1.595478 2.482753 1.559810 8 H 3.914116 3.396214 2.240658 3.457226 2.266303 9 H 3.346981 3.698499 1.105792 2.182160 3.533489 10 H 2.182159 1.105793 3.698500 3.346985 2.234648 11 C 2.910005 2.532906 1.554314 2.529833 2.953289 12 H 3.894319 3.280262 2.182941 3.473621 3.303095 13 H 3.377414 3.298656 2.201234 2.878563 3.983676 14 C 2.529829 1.554313 2.532910 2.910002 2.513220 15 H 3.473622 2.182943 3.280286 3.894330 2.702759 16 H 2.878541 2.201230 3.298641 3.377381 3.498495 17 O 2.931747 2.539840 3.527588 3.419643 1.451346 18 O 3.419583 3.527545 2.539880 2.931746 2.389732 19 C 3.249131 3.415278 3.415333 3.249173 2.365343 20 H 4.329007 4.394787 4.394837 4.329045 3.177646 21 H 2.894101 3.520087 3.520153 2.894155 2.938939 22 H 2.160124 3.436551 2.244505 1.079177 3.832670 23 H 1.079177 2.244504 3.436543 2.160124 3.258238 6 7 8 9 10 6 H 0.000000 7 C 2.266301 0.000000 8 H 2.511662 1.103816 0.000000 9 H 4.309599 2.234663 2.551290 0.000000 10 H 2.551301 3.533479 4.309615 4.803037 0.000000 11 C 3.428294 2.513235 2.807093 2.205226 3.502950 12 H 3.499170 2.702759 2.537427 2.541273 4.190568 13 H 4.500156 3.498512 3.795554 2.525501 4.190045 14 C 2.807065 2.953311 3.428348 3.502951 2.205226 15 H 2.537409 3.303150 3.499270 4.190588 2.541271 16 H 3.795536 3.983686 4.500205 4.190028 2.525504 17 O 2.018196 2.389743 3.142786 4.372603 2.832008 18 O 3.142786 1.451348 2.018195 2.832078 4.372546 19 C 3.134364 2.365352 3.134364 3.966679 3.966591 20 H 3.698830 3.177652 3.698824 4.839070 4.838988 21 H 3.876897 2.938950 3.876902 4.044857 4.044748 22 H 4.904734 3.258242 4.183012 2.456960 4.310304 23 H 4.183024 3.832636 4.904709 4.310301 2.456952 11 12 13 14 15 11 C 0.000000 12 H 1.105407 0.000000 13 H 1.103099 1.763027 0.000000 14 C 1.542282 2.187949 2.192310 0.000000 15 H 2.187950 2.311637 2.913443 1.105407 0.000000 16 H 2.192311 2.913461 2.327328 1.103099 1.763027 17 O 4.273370 4.685373 5.243517 3.833755 4.075664 18 O 3.833782 4.075688 4.702824 4.273375 4.685412 19 C 4.598428 5.018829 5.481557 4.598410 5.018828 20 H 5.569837 5.869108 6.492069 5.569822 5.869112 21 H 4.794429 5.410373 5.524616 4.794403 5.410358 22 H 3.392570 4.296754 3.521198 3.941677 4.949590 23 H 3.941683 4.949582 4.298400 3.392564 4.296748 16 17 18 19 20 16 H 0.000000 17 O 4.702786 0.000000 18 O 5.243504 2.310817 0.000000 19 C 5.481519 1.441203 1.441206 0.000000 20 H 6.492035 2.058203 2.058205 1.098800 0.000000 21 H 5.524560 2.083761 2.083762 1.098869 1.862325 22 H 4.298358 4.144726 3.338303 3.652792 4.656997 23 H 3.521175 3.338289 4.144643 3.652719 4.656928 21 22 23 21 H 0.000000 22 H 3.061426 0.000000 23 H 3.061326 2.611280 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): 2.0265274 1.1436740 1.0414432 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 386.4914924890 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000463 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.110037570667 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9971 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=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-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 0.001070999 0.000060546 -0.001396331 2 6 -0.014850073 0.001836048 -0.008217708 3 6 -0.014855196 -0.001838254 -0.008220155 4 6 0.001069941 -0.000061773 -0.001397097 5 6 0.008254752 -0.000753294 0.008413871 6 1 0.000209783 0.001136844 0.000015935 7 6 0.008256952 0.000753751 0.008414960 8 1 0.000209792 -0.001136923 0.000015991 9 1 -0.001077799 -0.000067232 -0.000531741 10 1 -0.001077394 0.000067090 -0.000531608 11 6 -0.005377019 0.000053779 0.001240614 12 1 0.000984124 0.000213529 0.000354712 13 1 -0.001420257 0.000040964 0.001660072 14 6 -0.005375667 -0.000053060 0.001240828 15 1 0.000984017 -0.000213507 0.000354761 16 1 -0.001419947 -0.000040579 0.001659817 17 8 0.006383926 0.000909285 -0.000924000 18 8 0.006385808 -0.000908044 -0.000923136 19 6 0.005427249 0.000000840 -0.001003102 20 1 0.000492810 0.000000143 -0.000224100 21 1 0.000304833 0.000000011 -0.000061664 22 1 0.002709158 0.000295663 0.000029459 23 1 0.002709207 -0.000295831 0.000029622 ------------------------------------------------------------------- Cartesian Forces: Max 0.014855196 RMS 0.003951156 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006046569 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86662 # 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 0.627595 -0.670335 1.468270 2 6 0 0.800908 -1.295989 0.101525 3 6 0 0.800962 1.295994 0.101431 4 6 0 0.627635 0.670453 1.468225 5 6 0 -0.389230 -0.780052 -0.783388 6 1 0 -0.375780 -1.242369 -1.787507 7 6 0 -0.389219 0.780031 -0.783424 8 1 0 -0.375784 1.242304 -1.787563 9 1 0 0.801113 2.401762 0.148518 10 1 0 0.801008 -2.401754 0.148702 11 6 0 2.100998 0.771265 -0.575050 12 1 0 2.163352 1.159244 -1.607384 13 1 0 2.987617 1.163112 -0.047803 14 6 0 2.100973 -0.771371 -0.574979 15 1 0 2.163339 -1.159449 -1.607275 16 1 0 2.987566 -1.163199 -0.047675 17 8 0 -1.687318 -1.154911 -0.258278 18 8 0 -1.687304 1.154913 -0.258315 19 6 0 -2.329962 0.000012 0.314022 20 1 0 -3.373616 0.000014 -0.030026 21 1 0 -2.184008 0.000029 1.403188 22 1 0 0.461573 1.309765 2.321238 23 1 0 0.461494 -1.309577 2.321328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513100 0.000000 3 C 2.400990 2.591983 0.000000 4 C 1.340788 2.400997 1.513098 0.000000 5 C 2.473042 1.570252 2.551358 2.864915 0.000000 6 H 3.454573 2.226188 3.375811 3.907112 1.105519 7 C 2.864890 2.551352 1.570260 2.473038 1.560083 8 H 3.907097 3.375825 2.226188 3.454564 2.257979 9 H 3.348079 3.698050 1.106770 2.183838 3.522684 10 H 2.183837 1.106771 3.698050 3.348083 2.217065 11 C 2.902462 2.534074 1.556619 2.521098 2.941296 12 H 3.894298 3.287066 2.189717 3.472278 3.309911 13 H 3.351076 3.294113 2.195766 2.847906 3.964854 14 C 2.521095 1.556616 2.534080 2.902458 2.498924 15 H 3.472278 2.189717 3.287088 3.894307 2.708936 16 H 2.847888 2.195762 3.294101 3.351046 3.477187 17 O 2.928243 2.518061 3.511106 3.416398 1.449584 18 O 3.416340 3.511069 2.518092 2.928238 2.388470 19 C 3.244811 3.395162 3.395210 3.244851 2.362045 20 H 4.324807 4.373051 4.373094 4.324842 3.175314 21 H 2.891148 3.504813 3.504874 2.891200 2.934429 22 H 2.162386 3.439801 2.245644 1.078855 3.837956 23 H 1.078855 2.245642 3.439793 2.162385 3.262421 6 7 8 9 10 6 H 0.000000 7 C 2.257978 0.000000 8 H 2.484673 1.105519 0.000000 9 H 4.291032 2.217074 2.545159 0.000000 10 H 2.545174 3.522677 4.291051 4.803516 0.000000 11 C 3.414558 2.498935 2.797591 2.207209 3.504546 12 H 3.499626 2.708936 2.546876 2.546122 4.197681 13 H 4.486128 3.477198 3.787545 2.520634 4.186663 14 C 2.797565 2.941318 3.414612 3.504548 2.207209 15 H 2.546857 3.309964 3.499724 4.197700 2.546119 16 H 3.787530 3.964864 4.486177 4.186647 2.520639 17 O 2.016513 2.388481 3.131369 4.359781 2.812831 18 O 3.131371 1.449587 2.016512 2.812892 4.359729 19 C 3.127102 2.362055 3.127101 3.949610 3.949530 20 H 3.690430 3.175321 3.690422 4.819609 4.819535 21 H 3.872180 2.934440 3.872184 4.031558 4.031454 22 H 4.908802 3.262421 4.193801 2.455292 4.313989 23 H 4.193813 3.837923 4.908779 4.313987 2.455285 11 12 13 14 15 11 C 0.000000 12 H 1.104595 0.000000 13 H 1.103461 1.764007 0.000000 14 C 1.542637 2.190212 2.192322 0.000000 15 H 2.190213 2.318693 2.916449 1.104594 0.000000 16 H 2.192323 2.916464 2.326311 1.103461 1.764006 17 O 4.261671 4.690743 5.222313 3.820806 4.080119 18 O 3.820830 4.080142 4.679665 4.261677 4.690779 19 C 4.584615 5.022499 5.455306 4.584599 5.022498 20 H 5.555473 5.872810 6.466715 5.555460 5.872813 21 H 4.782208 5.413582 5.495802 4.782183 5.413566 22 H 3.371377 4.284015 3.466232 3.925154 4.942291 23 H 3.925161 4.942285 4.255382 3.371373 4.284009 16 17 18 19 20 16 H 0.000000 17 O 4.679634 0.000000 18 O 5.222301 2.309824 0.000000 19 C 5.455273 1.440267 1.440269 0.000000 20 H 6.466685 2.056587 2.056588 1.098901 0.000000 21 H 5.495752 2.083520 2.083521 1.098901 1.862597 22 H 4.255343 4.164885 3.360914 3.679271 4.685357 23 H 3.466215 3.360905 4.164804 3.679202 4.685292 21 22 23 21 H 0.000000 22 H 3.091492 0.000000 23 H 3.091396 2.619342 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): 2.0313891 1.1515576 1.0471191 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 387.0599667759 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000579 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112163978114 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9970 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=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-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 0.001927035 -0.000133399 -0.000935784 2 6 -0.007467277 -0.000585857 -0.002948801 3 6 -0.007470112 0.000584596 -0.002950137 4 6 0.001925873 0.000132203 -0.000936568 5 6 0.002241461 0.000413134 0.001731222 6 1 0.000134962 0.000567190 -0.000119098 7 6 0.002241750 -0.000413756 0.001731090 8 1 0.000134931 -0.000567307 -0.000119124 9 1 -0.000767529 0.000076347 -0.000277839 10 1 -0.000767223 -0.000076429 -0.000277758 11 6 -0.004403099 0.000227934 0.001887246 12 1 0.000551365 0.000162313 0.000394430 13 1 -0.000956024 -0.000121425 0.001077046 14 6 -0.004401870 -0.000227156 0.001887359 15 1 0.000551320 -0.000162252 0.000394434 16 1 -0.000955734 0.000121706 0.001076856 17 8 0.004492345 0.000130623 -0.000436568 18 8 0.004493966 -0.000129288 -0.000435673 19 6 0.004078364 0.000000798 -0.000470345 20 1 0.000358954 0.000000126 -0.000097415 21 1 0.000314040 0.000000024 -0.000034972 22 1 0.001871187 0.000004232 -0.000069869 23 1 0.001871317 -0.000004355 -0.000069733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007470112 RMS 0.001990304 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 = 0.000003544 at pt 33 Maximum DWI gradient std dev = 0.012501359 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12185 # 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 0.633460 -0.670436 1.466379 2 6 0 0.787502 -1.298469 0.097388 3 6 0 0.787551 1.298471 0.097291 4 6 0 0.633497 0.670552 1.466332 5 6 0 -0.387149 -0.779256 -0.784226 6 1 0 -0.373697 -1.233378 -1.793009 7 6 0 -0.387138 0.779232 -0.784263 8 1 0 -0.373703 1.233308 -1.793067 9 1 0 0.782711 2.404616 0.143559 10 1 0 0.782614 -2.404611 0.143745 11 6 0 2.091572 0.771869 -0.569500 12 1 0 2.173892 1.163209 -1.598256 13 1 0 2.968773 1.159649 -0.022669 14 6 0 2.091550 -0.771973 -0.569428 15 1 0 2.173878 -1.163412 -1.598146 16 1 0 2.968729 -1.159728 -0.022545 17 8 0 -1.681035 -1.155256 -0.258860 18 8 0 -1.681017 1.155260 -0.258895 19 6 0 -2.321496 0.000014 0.313673 20 1 0 -3.365278 0.000017 -0.030139 21 1 0 -2.174251 0.000030 1.402706 22 1 0 0.504264 1.310954 2.324735 23 1 0 0.504189 -1.310770 2.324828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514031 0.000000 3 C 2.403069 2.596940 0.000000 4 C 1.340987 2.403074 1.514030 0.000000 5 C 2.473602 1.557765 2.544395 2.865078 0.000000 6 H 3.457583 2.219510 3.366303 3.906749 1.106368 7 C 2.865056 2.544392 1.557768 2.473597 1.558488 8 H 3.906739 3.366321 2.219508 3.457575 2.251301 9 H 3.350832 3.703376 1.107123 2.186086 3.516590 10 H 2.186086 1.107123 3.703377 3.350835 2.207092 11 C 2.889833 2.536067 1.556403 2.506164 2.931919 12 H 3.889366 3.295018 2.194337 3.465144 3.315832 13 H 3.319663 3.288571 2.188924 2.812446 3.949877 14 C 2.506161 1.556400 2.536073 2.889829 2.487998 15 H 3.465145 2.194337 3.295038 3.889373 2.714571 16 H 2.812433 2.188922 3.288562 3.319636 3.462200 17 O 2.927181 2.498219 3.498791 3.415687 1.446211 18 O 3.415632 3.498759 2.498241 2.927170 2.385880 19 C 3.241913 3.376197 3.376238 3.241947 2.356766 20 H 4.321918 4.352920 4.352954 4.321948 3.169411 21 H 2.887355 3.487397 3.487453 2.887402 2.929794 22 H 2.163186 3.442440 2.245420 1.078737 3.850875 23 H 1.078737 2.245419 3.442434 2.163185 3.277684 6 7 8 9 10 6 H 0.000000 7 C 2.251300 0.000000 8 H 2.466686 1.106368 0.000000 9 H 4.280488 2.207096 2.541609 0.000000 10 H 2.541626 3.516586 4.280510 4.809227 0.000000 11 C 3.405223 2.488007 2.790631 2.210754 3.508862 12 H 3.503109 2.714571 2.555994 2.551547 4.207085 13 H 4.475801 3.462207 3.783105 2.521198 4.184606 14 C 2.790607 2.931942 3.405278 3.508864 2.210754 15 H 2.555975 3.315882 3.503203 4.207102 2.551544 16 H 3.783091 3.949889 4.475849 4.184593 2.521206 17 O 2.017139 2.385888 3.125403 4.347951 2.791513 18 O 3.125410 1.446213 2.017138 2.791562 4.347905 19 C 3.123025 2.356774 3.123022 3.930287 3.930216 20 H 3.684905 3.169415 3.684893 4.797716 4.797653 21 H 3.869869 2.929805 3.869872 4.013865 4.013768 22 H 4.919376 3.277681 4.211075 2.455842 4.317363 23 H 4.211088 3.850847 4.919359 4.317361 2.455837 11 12 13 14 15 11 C 0.000000 12 H 1.103750 0.000000 13 H 1.104028 1.764744 0.000000 14 C 1.543842 2.193216 2.190805 0.000000 15 H 2.193217 2.326621 2.917293 1.103750 0.000000 16 H 2.190806 2.917305 2.319378 1.104028 1.764744 17 O 4.247690 4.693583 5.199546 3.804701 4.080944 18 O 3.804720 4.080965 4.655789 4.247696 4.693618 19 C 4.566281 5.021654 5.426308 4.566268 5.021653 20 H 5.537496 5.873193 6.439332 5.537487 5.873198 21 H 4.762622 5.409723 5.461419 4.762599 5.409707 22 H 3.344660 4.266069 3.406906 3.903107 4.929412 23 H 3.903114 4.929409 4.205697 3.344658 4.266064 16 17 18 19 20 16 H 0.000000 17 O 4.655767 0.000000 18 O 5.199536 2.310516 0.000000 19 C 5.426281 1.439665 1.439667 0.000000 20 H 6.439309 2.055151 2.055152 1.098948 0.000000 21 H 5.461375 2.082967 2.082967 1.098942 1.863220 22 H 4.205661 4.187205 3.387453 3.707809 4.715648 23 H 3.406894 3.387452 4.187130 3.707748 4.715592 21 22 23 21 H 0.000000 22 H 3.121394 0.000000 23 H 3.121305 2.621724 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): 2.0322430 1.1593354 1.0525838 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 387.5210079907 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113276394853 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9970 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=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-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 0.002084035 -0.000169160 -0.000248179 2 6 -0.003208622 -0.000959477 -0.000593150 3 6 -0.003209937 0.000958897 -0.000593723 4 6 0.002082965 0.000168186 -0.000248712 5 6 -0.000042111 0.000202712 -0.001410581 6 1 0.000017021 0.000114224 -0.000151432 7 6 -0.000042394 -0.000203750 -0.001411290 8 1 0.000016972 -0.000114393 -0.000151510 9 1 -0.000422627 0.000071696 -0.000071407 10 1 -0.000422434 -0.000071740 -0.000071386 11 6 -0.002530306 0.000249870 0.001960852 12 1 0.000177397 0.000044594 0.000316035 13 1 -0.000452789 -0.000117424 0.000482432 14 6 -0.002529544 -0.000249099 0.001960847 15 1 0.000177422 -0.000044517 0.000316011 16 1 -0.000452623 0.000117582 0.000482361 17 8 0.001965649 -0.000288582 -0.000238826 18 8 0.001966876 0.000289709 -0.000238145 19 6 0.002379982 0.000000624 0.000123765 20 1 0.000180961 0.000000089 0.000068585 21 1 0.000285459 0.000000030 -0.000000474 22 1 0.000989230 -0.000159921 -0.000141057 23 1 0.000989417 0.000159849 -0.000141016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209937 RMS 0.001036778 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 = 0.000000573 at pt 24 Maximum DWI gradient std dev = 0.022086336 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37502 # 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 0.642704 -0.670548 1.465421 2 6 0 0.776154 -1.301487 0.095414 3 6 0 0.776198 1.301486 0.095316 4 6 0 0.642735 0.670659 1.465372 5 6 0 -0.388267 -0.778984 -0.791488 6 1 0 -0.374151 -1.231841 -1.800849 7 6 0 -0.388257 0.778955 -0.791527 8 1 0 -0.374159 1.231761 -1.800912 9 1 0 0.764725 2.407620 0.141256 10 1 0 0.764638 -2.407617 0.141442 11 6 0 2.083041 0.772664 -0.560822 12 1 0 2.180121 1.164895 -1.587333 13 1 0 2.954267 1.156659 -0.001308 14 6 0 2.083022 -0.772764 -0.560751 15 1 0 2.180109 -1.165093 -1.587224 16 1 0 2.954228 -1.156730 -0.001186 17 8 0 -1.677195 -1.156014 -0.260472 18 8 0 -1.677174 1.156022 -0.260505 19 6 0 -2.312465 0.000017 0.315810 20 1 0 -3.358483 0.000022 -0.021103 21 1 0 -2.157126 0.000032 1.403823 22 1 0 0.544268 1.309987 2.328459 23 1 0 0.544205 -1.309807 2.328556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514203 0.000000 3 C 2.404980 2.602973 0.000000 4 C 1.341207 2.404983 1.514202 0.000000 5 C 2.483605 1.554181 2.543768 2.873647 0.000000 6 H 3.466636 2.218979 3.366971 3.914303 1.106386 7 C 2.873631 2.543768 1.554183 2.483600 1.557939 8 H 3.914297 3.366990 2.218978 3.466629 2.249941 9 H 3.353121 3.709408 1.107147 2.187509 3.514804 10 H 2.187509 1.107147 3.709408 3.353123 2.202724 11 C 2.874559 2.537853 1.554995 2.488040 2.927145 12 H 3.879666 3.299364 2.195670 3.453524 3.317928 13 H 3.291398 3.285728 2.185016 2.780382 3.942541 14 C 2.488038 1.554993 2.537858 2.874555 2.482044 15 H 3.453524 2.195669 3.299382 3.879670 2.716400 16 H 2.780369 2.185016 3.285720 3.291374 3.455364 17 O 2.931948 2.483292 3.490706 3.420139 1.444114 18 O 3.420089 3.490679 2.483304 2.931929 2.384842 19 C 3.241032 3.358876 3.358910 3.241059 2.352762 20 H 4.320754 4.336210 4.336236 4.320776 3.165837 21 H 2.879674 3.465547 3.465597 2.879714 2.924913 22 H 2.162647 3.443843 2.245171 1.078590 3.868784 23 H 1.078590 2.245171 3.443840 2.162647 3.299386 6 7 8 9 10 6 H 0.000000 7 C 2.249940 0.000000 8 H 2.463603 1.106386 0.000000 9 H 4.279543 2.202727 2.540023 0.000000 10 H 2.540036 3.514803 4.279564 4.815237 0.000000 11 C 3.404923 2.482051 2.790416 2.214487 3.513623 12 H 3.509165 2.716398 2.564065 2.556508 4.213679 13 H 4.474556 3.455369 3.784525 2.525732 4.185560 14 C 2.790393 2.927167 3.404975 3.513625 2.214488 15 H 2.564047 3.317975 3.509253 4.213696 2.556503 16 H 3.784513 3.942553 4.474602 4.185547 2.525741 17 O 2.019018 2.384845 3.126073 4.338646 2.773192 18 O 3.126086 1.444116 2.019019 2.773226 4.338609 19 C 3.123264 2.352767 3.123257 3.911026 3.910967 20 H 3.686627 3.165838 3.686610 4.777419 4.777370 21 H 3.868648 2.924924 3.868650 3.990961 3.990875 22 H 4.935137 3.299381 4.230997 2.457083 4.318817 23 H 4.231010 3.868763 4.935126 4.318816 2.457080 11 12 13 14 15 11 C 0.000000 12 H 1.103175 0.000000 13 H 1.104329 1.764893 0.000000 14 C 1.545427 2.194953 2.189684 0.000000 15 H 2.194954 2.329988 2.916330 1.103175 0.000000 16 H 2.189685 2.916341 2.313388 1.104329 1.764893 17 O 4.236671 4.693193 5.183248 3.791606 4.079111 18 O 3.791618 4.079126 4.638688 4.236677 4.693227 19 C 4.548179 5.016195 5.401559 4.548170 5.016197 20 H 5.522540 5.872489 6.417866 5.522534 5.872497 21 H 4.736644 5.395890 5.425727 4.736625 5.395876 22 H 3.317301 4.246233 3.355506 3.879839 4.912695 23 H 3.879846 4.912694 4.161744 3.317298 4.246229 16 17 18 19 20 16 H 0.000000 17 O 4.638676 0.000000 18 O 5.183237 2.312036 0.000000 19 C 5.401537 1.439471 1.439472 0.000000 20 H 6.417849 2.054372 2.054373 1.098937 0.000000 21 H 5.425688 2.082464 2.082463 1.099046 1.863779 22 H 4.161712 4.209350 3.414857 3.731984 4.740033 23 H 3.355495 3.414870 4.209284 3.731936 4.739991 21 22 23 21 H 0.000000 22 H 3.141411 0.000000 23 H 3.141337 2.619794 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): 2.0299759 1.1648779 1.0565385 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 387.7780794087 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000579 0.000000 0.000713 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=911009. 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) = -0.113819247680 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9970 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=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 0.001128757 -0.000107139 0.000068117 2 6 -0.001188739 -0.000247631 -0.000122366 3 6 -0.001189357 0.000247335 -0.000122544 4 6 0.001128044 0.000106533 0.000067874 5 6 -0.000225201 0.000018116 -0.000970673 6 1 -0.000011400 -0.000005780 -0.000073024 7 6 -0.000225227 -0.000018856 -0.000971149 8 1 -0.000011407 0.000005662 -0.000073080 9 1 -0.000164032 0.000002624 -0.000011379 10 1 -0.000163921 -0.000002659 -0.000011386 11 6 -0.000762865 0.000109064 0.001075657 12 1 0.000053467 -0.000008365 0.000154023 13 1 -0.000150090 -0.000027675 0.000169533 14 6 -0.000762538 -0.000108489 0.001075608 15 1 0.000053493 0.000008428 0.000154009 16 1 -0.000150027 0.000027759 0.000169514 17 8 0.000224832 -0.000045749 -0.000501490 18 8 0.000225647 0.000046357 -0.000501299 19 6 0.001101729 0.000000398 0.000536482 20 1 0.000065931 0.000000054 0.000173878 21 1 0.000228950 0.000000024 0.000010142 22 1 0.000396900 -0.000115958 -0.000148203 23 1 0.000397054 0.000115948 -0.000148245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189357 RMS 0.000448071 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032094011 at pt 49 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63007 # 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 0.650853 -0.670599 1.465579 2 6 0 0.768287 -1.302392 0.094355 3 6 0 0.768325 1.302389 0.094256 4 6 0 0.650878 0.670705 1.465529 5 6 0 -0.390359 -0.779000 -0.798001 6 1 0 -0.374271 -1.232757 -1.806806 7 6 0 -0.390348 0.778964 -0.798045 8 1 0 -0.374276 1.232664 -1.806876 9 1 0 0.752228 2.408473 0.139934 10 1 0 0.752153 -2.408472 0.140118 11 6 0 2.079119 0.773152 -0.552322 12 1 0 2.186291 1.165244 -1.577520 13 1 0 2.945563 1.155864 0.015703 14 6 0 2.079102 -0.773245 -0.552252 15 1 0 2.186281 -1.165433 -1.577413 16 1 0 2.945529 -1.155926 0.015820 17 8 0 -1.679451 -1.154956 -0.267798 18 8 0 -1.679424 1.154967 -0.267833 19 6 0 -2.300990 0.000021 0.325977 20 1 0 -3.354893 0.000028 0.014467 21 1 0 -2.118544 0.000037 1.410118 22 1 0 0.574058 1.309618 2.330854 23 1 0 0.574010 -1.309445 2.330952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514334 0.000000 3 C 2.405620 2.604781 0.000000 4 C 1.341304 2.405621 1.514334 0.000000 5 C 2.493926 1.553286 2.543787 2.882600 0.000000 6 H 3.474968 2.219166 3.368461 3.922024 1.106274 7 C 2.882590 2.543788 1.553286 2.493920 1.557964 8 H 3.922022 3.368477 2.219167 3.474963 2.250528 9 H 3.353848 3.711179 1.107144 2.187993 3.513575 10 H 2.187992 1.107144 3.711179 3.353848 2.200131 11 C 2.862915 2.538573 1.554456 2.474285 2.927090 12 H 3.871478 3.300777 2.196422 3.444156 3.320672 13 H 3.271666 3.284774 2.183576 2.757345 3.941343 14 C 2.474282 1.554456 2.538575 2.862910 2.481665 15 H 3.444154 2.196423 3.300791 3.871480 2.719538 16 H 2.757332 2.183575 3.284765 3.271644 3.454349 17 O 2.944404 2.478773 3.487296 3.430436 1.443682 18 O 3.430394 3.487275 2.478774 2.944378 2.383904 19 C 3.234471 3.342214 3.342238 3.234489 2.349620 20 H 4.312942 4.324731 4.324748 4.312956 3.171034 21 H 2.849980 3.429482 3.429523 2.850011 2.910208 22 H 2.162374 3.444162 2.245030 1.078378 3.883575 23 H 1.078378 2.245030 3.444161 2.162373 3.316885 6 7 8 9 10 6 H 0.000000 7 C 2.250529 0.000000 8 H 2.465421 1.106274 0.000000 9 H 4.279877 2.200132 2.538031 0.000000 10 H 2.538040 3.513574 4.279894 4.816945 0.000000 11 C 3.408302 2.481669 2.793600 2.216784 3.516111 12 H 3.515603 2.719534 2.571702 2.559649 4.216453 13 H 4.477538 3.454351 3.788010 2.528869 4.187006 14 C 2.793581 2.927106 3.408345 3.516112 2.216785 15 H 2.571689 3.320710 3.515676 4.216467 2.559645 16 H 3.788000 3.941351 4.477576 4.186993 2.528877 17 O 2.019429 2.383903 3.126175 4.333282 2.765935 18 O 3.126194 1.443683 2.019431 2.765950 4.333254 19 C 3.127419 2.349623 3.127410 3.893249 3.893208 20 H 3.704174 3.171032 3.704154 4.762855 4.762824 21 H 3.861459 2.910218 3.861462 3.956673 3.956604 22 H 4.948053 3.316878 4.245711 2.457510 4.319171 23 H 4.245722 3.883563 4.948048 4.319171 2.457509 11 12 13 14 15 11 C 0.000000 12 H 1.102839 0.000000 13 H 1.104466 1.764920 0.000000 14 C 1.546397 2.195542 2.189701 0.000000 15 H 2.195543 2.330678 2.915982 1.102839 0.000000 16 H 2.189701 2.915991 2.311790 1.104466 1.764919 17 O 4.233840 4.694962 5.177936 3.788581 4.081555 18 O 3.788583 4.081561 4.633670 4.233842 4.694991 19 C 4.533706 5.011660 5.381316 4.533700 5.011665 20 H 5.517921 5.881911 6.405599 5.517919 5.881921 21 H 4.697791 5.367988 5.378243 4.697775 5.367977 22 H 3.296317 4.230310 3.317770 3.862095 4.898948 23 H 3.862101 4.898948 4.130664 3.296313 4.230305 16 17 18 19 20 16 H 0.000000 17 O 4.633669 0.000000 18 O 5.177922 2.309923 0.000000 19 C 5.381299 1.439740 1.439741 0.000000 20 H 6.405588 2.054451 2.054452 1.098977 0.000000 21 H 5.378210 2.083797 2.083796 1.099385 1.864511 22 H 4.130637 4.231480 3.443148 3.741721 4.745243 23 H 3.317756 3.443175 4.231427 3.741691 4.745219 21 22 23 21 H 0.000000 22 H 3.132549 0.000000 23 H 3.132495 2.619063 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): 2.0281934 1.1668809 1.0586393 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 387.8790152519 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114007695126 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9970 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=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 0.000106167 -0.000052121 0.000076872 2 6 -0.000134310 0.000001895 0.000036058 3 6 -0.000134457 -0.000001990 0.000036102 4 6 0.000105999 0.000051855 0.000076843 5 6 -0.000049763 -0.000006809 -0.000130013 6 1 0.000007235 -0.000000541 -0.000007844 7 6 -0.000049680 0.000006584 -0.000130148 8 1 0.000007257 0.000000509 -0.000007861 9 1 -0.000016282 -0.000010214 0.000003667 10 1 -0.000016245 0.000010189 0.000003653 11 6 -0.000029927 0.000021089 0.000182277 12 1 0.000010120 -0.000005638 0.000042182 13 1 -0.000027100 -0.000005107 0.000016408 14 6 -0.000029881 -0.000020859 0.000182152 15 1 0.000010120 0.000005675 0.000042160 16 1 -0.000027076 0.000005119 0.000016392 17 8 -0.000304400 0.000196885 -0.000398169 18 8 -0.000304267 -0.000196728 -0.000398527 19 6 0.000461517 0.000000147 0.000511351 20 1 0.000187734 0.000000020 0.000188401 21 1 0.000122691 0.000000011 -0.000158651 22 1 0.000052252 -0.000052938 -0.000091613 23 1 0.000052296 0.000052967 -0.000091691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511351 RMS 0.000141762 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087396530 at pt 39 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24035 NET REACTION COORDINATE UP TO THIS POINT = 4.87042 # 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 0.649350 -0.670629 1.465632 2 6 0 0.765491 -1.302379 0.094268 3 6 0 0.765524 1.302372 0.094174 4 6 0 0.649370 0.670726 1.465584 5 6 0 -0.390666 -0.779335 -0.801519 6 1 0 -0.372243 -1.233599 -1.809891 7 6 0 -0.390653 0.779294 -0.801567 8 1 0 -0.372234 1.233495 -1.809968 9 1 0 0.748795 2.408438 0.139885 10 1 0 0.748733 -2.408441 0.140059 11 6 0 2.078420 0.773232 -0.548341 12 1 0 2.189064 1.165307 -1.573083 13 1 0 2.942949 1.155860 0.022623 14 6 0 2.078404 -0.773319 -0.548279 15 1 0 2.189048 -1.165479 -1.572988 16 1 0 2.942920 -1.155919 0.022723 17 8 0 -1.683300 -1.152346 -0.276955 18 8 0 -1.683274 1.152360 -0.277008 19 6 0 -2.285236 0.000028 0.342787 20 1 0 -3.349364 0.000033 0.068506 21 1 0 -2.064384 0.000051 1.420097 22 1 0 0.575956 1.309647 2.330961 23 1 0 0.575919 -1.309486 2.331055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405645 2.604751 0.000000 4 C 1.341355 2.405646 1.514343 0.000000 5 C 2.496683 1.553289 2.544120 2.885153 0.000000 6 H 3.477016 2.219232 3.369144 3.924141 1.106124 7 C 2.885148 2.544120 1.553289 2.496680 1.558629 8 H 3.924140 3.369152 2.219232 3.477014 2.251398 9 H 3.353826 3.711135 1.107136 2.187924 3.513760 10 H 2.187924 1.107136 3.711135 3.353827 2.199724 11 C 2.860606 2.538679 1.554514 2.471556 2.927618 12 H 3.869776 3.300923 2.196588 3.442203 3.321438 13 H 3.267864 3.284721 2.183522 2.752817 3.941723 14 C 2.471554 1.554514 2.538680 2.860603 2.482030 15 H 3.442203 2.196588 3.300930 3.869777 2.720146 16 H 2.752808 2.183522 3.284716 3.267851 3.454560 17 O 2.951257 2.481309 3.487136 3.435314 1.444025 18 O 3.435290 3.487124 2.481308 2.951241 2.382728 19 C 3.212843 3.326403 3.326416 3.212852 2.346538 20 H 4.288527 4.316129 4.316138 4.288534 3.180920 21 H 2.795754 3.385607 3.385630 2.795771 2.888659 22 H 2.162331 3.444038 2.244817 1.078187 3.887241 23 H 1.078187 2.244817 3.444037 2.162331 3.320899 6 7 8 9 10 6 H 0.000000 7 C 2.251398 0.000000 8 H 2.467094 1.106124 0.000000 9 H 4.280513 2.199724 2.537542 0.000000 10 H 2.537547 3.513760 4.280522 4.816879 0.000000 11 C 3.409491 2.482032 2.794503 2.217083 3.516391 12 H 3.517260 2.720143 2.573132 2.560079 4.216762 13 H 4.478629 3.454561 3.788780 2.529232 4.187197 14 C 2.794493 2.927627 3.409514 3.516391 2.217083 15 H 2.573125 3.321458 3.517300 4.216769 2.560077 16 H 3.788774 3.941727 4.478649 4.187189 2.529236 17 O 2.018754 2.382727 3.124302 4.332208 2.768837 18 O 3.124313 1.444025 2.018756 2.768843 4.332193 19 C 3.132955 2.346540 3.132950 3.879041 3.879019 20 H 3.730077 3.180919 3.730066 4.753990 4.753973 21 H 3.849423 2.888665 3.849425 3.918322 3.918284 22 H 4.951146 3.320895 4.248783 2.457240 4.319037 23 H 4.248789 3.887234 4.951143 4.319037 2.457240 11 12 13 14 15 11 C 0.000000 12 H 1.102751 0.000000 13 H 1.104452 1.764853 0.000000 14 C 1.546551 2.195617 2.189771 0.000000 15 H 2.195618 2.330785 2.915982 1.102751 0.000000 16 H 2.189771 2.915988 2.311779 1.104452 1.764853 17 O 4.234624 4.695387 5.178778 3.790474 4.083498 18 O 3.790475 4.083500 4.635917 4.234624 4.695403 19 C 4.520338 5.004777 5.363989 4.520334 5.004780 20 H 5.517171 5.892950 6.397753 5.517170 5.892956 21 H 4.651385 5.329987 5.325618 4.651376 5.329981 22 H 3.291735 4.226642 3.309793 3.858254 4.895828 23 H 3.858257 4.895828 4.124273 3.291733 4.226639 16 17 18 19 20 16 H 0.000000 17 O 4.635917 0.000000 18 O 5.178770 2.304705 0.000000 19 C 5.363979 1.440268 1.440269 0.000000 20 H 6.397746 2.055016 2.055017 1.098908 0.000000 21 H 5.325599 2.086438 2.086438 1.099714 1.864932 22 H 4.124257 4.238735 3.454035 3.722145 4.716135 23 H 3.309784 3.454052 4.238706 3.722129 4.716123 21 22 23 21 H 0.000000 22 H 3.084820 0.000000 23 H 3.084790 2.619134 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): 2.0267775 1.1684758 1.0611097 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 387.9861128630 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000699 0.000000 0.000953 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114056214725 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 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=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-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 -0.000017241 -0.000008114 -0.000003330 2 6 -0.000014855 -0.000001405 -0.000009895 3 6 -0.000014911 0.000001377 -0.000009851 4 6 -0.000017312 0.000008010 -0.000003310 5 6 -0.000032583 -0.000007805 -0.000036949 6 1 0.000004126 0.000003655 -0.000000936 7 6 -0.000032592 0.000007799 -0.000037006 8 1 0.000004144 -0.000003670 -0.000000931 9 1 -0.000000676 -0.000000623 -0.000000572 10 1 -0.000000665 0.000000616 -0.000000581 11 6 0.000000706 0.000001673 0.000022863 12 1 0.000001011 -0.000000843 0.000005181 13 1 -0.000003656 -0.000000741 0.000001758 14 6 0.000000707 -0.000001602 0.000022777 15 1 0.000001005 0.000000855 0.000005156 16 1 -0.000003638 0.000000734 0.000001748 17 8 -0.000127399 0.000216892 0.000142717 18 8 -0.000127484 -0.000217019 0.000142528 19 6 0.000054698 0.000000172 0.000040621 20 1 0.000385282 0.000000024 0.000096571 21 1 -0.000054899 0.000000022 -0.000373395 22 1 -0.000001890 -0.000000809 -0.000002577 23 1 -0.000001878 0.000000802 -0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385282 RMS 0.000083384 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 = 0.000000818 at pt 21 Maximum DWI gradient std dev = 0.422268977 at pt 139 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25119 NET REACTION COORDINATE UP TO THIS POINT = 5.12161 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000360 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 0.639613 -0.709535 1.445316 2 6 0 1.040853 -1.360598 0.299605 3 6 0 1.040936 1.360617 0.299514 4 6 0 0.639659 0.709658 1.445268 5 6 0 -0.597454 -0.692661 -0.971331 6 1 0 -0.242693 -1.421169 -1.674761 7 6 0 -0.597459 0.692633 -0.971363 8 1 0 -0.242686 1.421122 -1.674805 9 1 0 0.875710 2.431142 0.184717 10 1 0 0.875569 -2.431124 0.184888 11 6 0 2.118223 0.771115 -0.578450 12 1 0 2.052460 1.157274 -1.612126 13 1 0 3.094100 1.136013 -0.189967 14 6 0 2.118194 -0.771226 -0.578381 15 1 0 2.052451 -1.157477 -1.612023 16 1 0 3.094045 -1.136126 -0.189834 17 8 0 -1.711525 -1.164677 -0.247262 18 8 0 -1.711522 1.164674 -0.247301 19 6 0 -2.367174 0.000008 0.324375 20 1 0 -3.412666 0.000003 -0.008137 21 1 0 -2.200349 0.000028 1.409459 22 1 0 0.165848 1.246939 2.261747 23 1 0 0.165758 -1.246729 2.261826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377508 0.000000 3 C 2.399886 2.721215 0.000000 4 C 1.419194 2.399888 1.377506 0.000000 5 C 2.714922 2.178410 2.918102 3.055634 0.000000 6 H 3.319603 2.355691 3.644694 3.879891 1.073030 7 C 3.055611 2.918079 2.178455 2.714932 1.385294 8 H 3.879859 3.644687 2.355692 3.319574 2.255840 9 H 3.392448 3.797073 1.089267 2.146675 3.642088 10 H 2.146677 1.089268 3.797076 3.392451 2.555171 11 C 2.911055 2.544781 1.509596 2.507063 3.109968 12 H 3.850853 3.319299 2.172303 3.397651 3.294681 13 H 3.479182 3.269338 2.122622 2.979942 4.193107 14 C 2.507061 1.509597 2.544787 2.911055 2.745055 15 H 3.397658 2.172305 3.319327 3.850870 2.765599 16 H 2.979921 2.122624 3.269319 3.479150 3.799285 17 O 2.932546 2.813012 3.775197 3.450487 1.410046 18 O 3.450427 3.775139 2.813081 2.932555 2.283650 19 C 3.286446 3.669675 3.669753 3.286495 2.300120 20 H 4.363133 4.666881 4.666957 4.363180 3.054987 21 H 2.927482 3.686254 3.686341 2.927542 2.952499 22 H 2.172280 3.378592 2.151525 1.086188 3.846748 23 H 1.086188 2.151526 3.378588 2.172280 3.367905 6 7 8 9 10 6 H 0.000000 7 C 2.255834 0.000000 8 H 2.842291 1.073029 0.000000 9 H 4.421400 2.555222 2.393485 0.000000 10 H 2.393494 3.642058 4.421398 4.862266 0.000000 11 C 3.403224 2.745081 2.682983 2.209513 3.518695 12 H 3.452538 2.765599 2.311112 2.497224 4.182216 13 H 4.458473 3.799312 3.663356 2.595959 4.217447 14 C 2.682958 3.109998 3.403277 3.518699 2.209515 15 H 2.311094 3.294749 3.452647 4.182245 2.497222 16 H 3.663342 4.193131 4.458524 4.217428 2.595971 17 O 2.064221 2.283652 3.298746 4.450877 2.912680 18 O 3.298740 1.410044 2.064222 2.912791 4.450797 19 C 3.244951 2.300121 3.244956 4.055394 4.055274 20 H 3.853063 3.054985 3.853068 4.933336 4.933214 21 H 3.919774 2.952503 3.919775 4.107609 4.107475 22 H 4.773028 3.367921 3.961525 2.494052 4.283129 23 H 3.961562 3.846704 4.772978 4.283124 2.494051 11 12 13 14 15 11 C 0.000000 12 H 1.105409 0.000000 13 H 1.111937 1.762953 0.000000 14 C 1.542341 2.189078 2.177342 0.000000 15 H 2.189079 2.314751 2.892640 1.105408 0.000000 16 H 2.177343 2.892663 2.272139 1.111938 1.762951 17 O 4.303946 4.628379 5.328273 3.864090 4.003766 18 O 3.864129 4.003794 4.806050 4.303957 4.628428 19 C 4.639880 4.962103 5.601837 4.639860 4.962106 20 H 5.613431 5.812027 6.607692 5.613411 5.812032 21 H 4.816267 5.343742 5.646222 4.816239 5.343733 22 H 3.479209 4.309784 3.820716 3.993866 4.934225 23 H 3.993868 4.934205 4.501548 3.479207 4.309788 16 17 18 19 20 16 H 0.000000 17 O 4.805998 0.000000 18 O 5.328269 2.329351 0.000000 19 C 5.601796 1.453663 1.453664 0.000000 20 H 6.607654 2.075461 2.075464 1.097095 0.000000 21 H 5.646166 2.083317 2.083316 1.097833 1.865286 22 H 4.501509 3.954180 3.134742 3.424098 4.417350 23 H 3.820697 3.134716 3.954081 3.424006 4.417260 21 22 23 21 H 0.000000 22 H 2.807146 0.000000 23 H 2.807026 2.493668 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): 1.9491488 1.0783187 0.9916784 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 381.9734278187 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= -0.005467 0.000000 -0.004292 Rot= 1.000000 0.000000 0.000502 0.000000 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.710919220938E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-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=6.00D-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 0.000546247 -0.002552078 -0.000943698 2 6 0.008161393 -0.003130931 0.007038226 3 6 0.008161153 0.003130510 0.007037308 4 6 0.000546161 0.002551321 -0.000943915 5 6 -0.007921098 0.002548933 -0.007698676 6 1 0.000599212 -0.000106565 0.000967648 7 6 -0.007921255 -0.002548730 -0.007698040 8 1 0.000598935 0.000106184 0.000967888 9 1 0.000201940 0.000071502 0.000083837 10 1 0.000201965 -0.000071305 0.000083935 11 6 -0.000340378 -0.000037847 0.000154338 12 1 -0.000262875 0.000026658 0.000066368 13 1 0.000120960 -0.000067999 -0.000231897 14 6 -0.000340419 0.000038573 0.000155632 15 1 -0.000263064 -0.000026665 0.000065876 16 1 0.000120758 0.000068053 -0.000231769 17 8 -0.000226919 -0.000321065 0.000611256 18 8 -0.000225938 0.000321149 0.000611114 19 6 -0.000644347 0.000000156 0.000365876 20 1 -0.000043776 0.000000108 0.000030977 21 1 -0.000014463 -0.000000011 0.000020489 22 1 -0.000527340 -0.000159794 -0.000256350 23 1 -0.000526853 0.000159843 -0.000256425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161393 RMS 0.002771313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018614 at pt 19 Maximum DWI gradient std dev = 0.029704671 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 21 # 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 0.640670 -0.714052 1.443359 2 6 0 1.054113 -1.365429 0.311662 3 6 0 1.054195 1.365447 0.311569 4 6 0 0.640716 0.714174 1.443311 5 6 0 -0.610648 -0.687567 -0.983774 6 1 0 -0.230264 -1.427033 -1.660420 7 6 0 -0.610652 0.687539 -0.983804 8 1 0 -0.230259 1.426985 -1.660465 9 1 0 0.880394 2.433350 0.186927 10 1 0 0.880253 -2.433332 0.187099 11 6 0 2.117838 0.771067 -0.578161 12 1 0 2.047252 1.157575 -1.611183 13 1 0 3.096914 1.134730 -0.194915 14 6 0 2.117809 -0.771177 -0.578091 15 1 0 2.047242 -1.157776 -1.611080 16 1 0 3.096858 -1.134843 -0.194779 17 8 0 -1.711924 -1.165104 -0.246504 18 8 0 -1.711919 1.165102 -0.246543 19 6 0 -2.368200 0.000009 0.324954 20 1 0 -3.413669 0.000005 -0.007467 21 1 0 -2.200658 0.000028 1.409892 22 1 0 0.155409 1.244480 2.257625 23 1 0 0.155325 -1.244272 2.257706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369659 0.000000 3 C 2.403387 2.730876 0.000000 4 C 1.428227 2.403389 1.369657 0.000000 5 C 2.730837 2.215644 2.943550 3.069452 0.000000 6 H 3.301562 2.354257 3.651920 3.869951 1.072078 7 C 3.069428 2.943528 2.215687 2.730846 1.375107 8 H 3.869920 3.651913 2.354258 3.301533 2.252540 9 H 3.397386 3.804794 1.089109 2.142781 3.651558 10 H 2.142781 1.089110 3.804796 3.397388 2.577096 11 C 2.911039 2.547138 1.508723 2.504291 3.120381 12 H 3.848596 3.324035 2.174017 3.391885 3.295850 13 H 3.483543 3.268096 2.117182 2.982207 4.205839 14 C 2.504289 1.508723 2.547142 2.911037 2.759719 15 H 3.391892 2.174019 3.324060 3.848612 2.771099 16 H 2.982183 2.117182 3.268074 3.483509 3.816827 17 O 2.931516 2.828894 3.790323 3.452836 1.408693 18 O 3.452776 3.790265 2.828960 2.931524 2.277869 19 C 3.288467 3.684675 3.684752 3.288515 2.296632 20 H 4.364910 4.682663 4.682737 4.364955 3.046778 21 H 2.929877 3.696501 3.696586 2.929936 2.954751 22 H 2.175858 3.377287 2.146994 1.086211 3.850496 23 H 1.086211 2.146994 3.377284 2.175858 3.376955 6 7 8 9 10 6 H 0.000000 7 C 2.252536 0.000000 8 H 2.854017 1.072076 0.000000 9 H 4.421403 2.577147 2.378903 0.000000 10 H 2.378910 3.651528 4.421400 4.866682 0.000000 11 C 3.393599 2.759744 2.667428 2.209030 3.519292 12 H 3.445243 2.771100 2.293920 2.494466 4.182143 13 H 4.447521 3.816854 3.647373 2.597148 4.217889 14 C 2.667401 3.120410 3.393651 3.519295 2.209032 15 H 2.293898 3.295916 3.445350 4.182170 2.494464 16 H 3.647358 4.205861 4.447573 4.217868 2.597160 17 O 2.064723 2.277871 3.303564 4.456102 2.918184 18 O 3.303560 1.408690 2.064722 2.918294 4.456022 19 C 3.247911 2.296633 3.247914 4.061227 4.061109 20 H 3.860408 3.046775 3.860411 4.939427 4.939307 21 H 3.917367 2.954754 3.917368 4.112126 4.111992 22 H 4.757815 3.376966 3.941253 2.495356 4.282380 23 H 3.941292 3.850455 4.757767 4.282377 2.495355 11 12 13 14 15 11 C 0.000000 12 H 1.105217 0.000000 13 H 1.112528 1.762988 0.000000 14 C 1.542244 2.189141 2.176683 0.000000 15 H 2.189142 2.315351 2.891871 1.105217 0.000000 16 H 2.176684 2.891894 2.269573 1.112528 1.762988 17 O 4.304165 4.624780 5.330743 3.864192 3.999181 18 O 3.864230 3.999209 4.809207 4.304174 4.624826 19 C 4.640549 4.958307 5.605831 4.640528 4.958308 20 H 5.614072 5.808057 6.611386 5.614052 5.808061 21 H 4.816250 5.339621 5.650418 4.816222 5.339610 22 H 3.480938 4.307470 3.831377 3.994393 4.931201 23 H 3.994395 4.931182 4.508652 3.480935 4.307474 16 17 18 19 20 16 H 0.000000 17 O 4.809155 0.000000 18 O 5.330737 2.330205 0.000000 19 C 5.605789 1.454218 1.454220 0.000000 20 H 6.611348 2.076187 2.076189 1.097045 0.000000 21 H 5.650361 2.083277 2.083276 1.097798 1.865557 22 H 4.508612 3.945084 3.124752 3.413580 4.406550 23 H 3.831354 3.124732 3.944990 3.413494 4.406467 21 22 23 21 H 0.000000 22 H 2.796134 0.000000 23 H 2.796020 2.488753 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): 1.9432404 1.0746066 0.9886307 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 381.7290848424 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000082 0.000000 0.000201 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=911009. 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) = -0.943338605225E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.000812157 -0.003501902 -0.001257734 2 6 0.012848343 -0.004905895 0.010918333 3 6 0.012847901 0.004905621 0.010917033 4 6 0.000811934 0.003501472 -0.001258305 5 6 -0.012477174 0.003633424 -0.012137111 6 1 0.000830655 -0.000273085 0.001218284 7 6 -0.012476552 -0.003633789 -0.012136117 8 1 0.000830635 0.000273095 0.001218237 9 1 0.000468349 0.000198087 0.000241215 10 1 0.000468319 -0.000198093 0.000241198 11 6 -0.000221289 -0.000012729 0.000397035 12 1 -0.000462286 0.000024997 0.000099325 13 1 0.000251027 -0.000119570 -0.000450674 14 6 -0.000221375 0.000013243 0.000397304 15 1 -0.000462295 -0.000024930 0.000099346 16 1 0.000251055 0.000119573 -0.000450648 17 8 -0.000648971 -0.000532778 0.000983554 18 8 -0.000648756 0.000533023 0.000983802 19 6 -0.001062449 0.000000219 0.000594608 20 1 -0.000083806 0.000000036 0.000058283 21 1 -0.000031439 0.000000000 0.000033851 22 1 -0.000812054 -0.000217869 -0.000355451 23 1 -0.000811929 0.000217850 -0.000355369 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848343 RMS 0.004325667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 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 = 0.018930407 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 22 # 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 0.641554 -0.717713 1.442024 2 6 0 1.067772 -1.370574 0.323333 3 6 0 1.067853 1.370592 0.323239 4 6 0 0.641600 0.717834 1.441975 5 6 0 -0.624009 -0.683609 -0.996656 6 1 0 -0.219942 -1.432205 -1.647791 7 6 0 -0.624013 0.683580 -0.996686 8 1 0 -0.219937 1.432157 -1.647836 9 1 0 0.887357 2.436297 0.190779 10 1 0 0.887216 -2.436279 0.190951 11 6 0 2.117782 0.771071 -0.577661 12 1 0 2.041101 1.157769 -1.610056 13 1 0 3.100611 1.133215 -0.201146 14 6 0 2.117752 -0.771180 -0.577591 15 1 0 2.041090 -1.157969 -1.609953 16 1 0 3.100555 -1.133329 -0.201010 17 8 0 -1.712574 -1.165541 -0.245711 18 8 0 -1.712569 1.165539 -0.245749 19 6 0 -2.369353 0.000009 0.325594 20 1 0 -3.414833 0.000005 -0.006685 21 1 0 -2.201096 0.000028 1.410370 22 1 0 0.145174 1.242065 2.253606 23 1 0 0.145091 -1.241857 2.253687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363583 0.000000 3 C 2.407162 2.741166 0.000000 4 C 1.435547 2.407163 1.363582 0.000000 5 C 2.747722 2.253090 2.970566 3.084272 0.000000 6 H 3.286279 2.355278 3.660471 3.861551 1.071281 7 C 3.084248 2.970544 2.253130 2.747729 1.367189 8 H 3.861521 3.660465 2.355277 3.286250 2.250283 9 H 3.402030 3.813448 1.088968 2.139860 3.664429 10 H 2.139861 1.088968 3.813449 3.402032 2.601166 11 C 2.911160 2.549697 1.507779 2.502175 3.131943 12 H 3.845953 3.328345 2.174887 3.386302 3.296929 13 H 3.488969 3.267487 2.112683 2.986490 4.219772 14 C 2.502172 1.507779 2.549700 2.911158 2.774985 15 H 3.386309 2.174889 3.328369 3.845969 2.775591 16 H 2.986466 2.112683 3.267465 3.488935 3.835059 17 O 2.931027 2.845377 3.806107 3.455072 1.407533 18 O 3.455013 3.806050 2.845443 2.931035 2.273361 19 C 3.290457 3.700315 3.700391 3.290505 2.293884 20 H 4.366710 4.699058 4.699132 4.366755 3.039090 21 H 2.932032 3.707519 3.707604 2.932092 2.957758 22 H 2.178483 3.376836 2.143403 1.086278 3.855394 23 H 1.086278 2.143403 3.376834 2.178483 3.386427 6 7 8 9 10 6 H 0.000000 7 C 2.250280 0.000000 8 H 2.864361 1.071280 0.000000 9 H 4.423998 2.601216 2.369579 0.000000 10 H 2.369586 3.664399 4.423994 4.872576 0.000000 11 C 3.385935 2.775009 2.654664 2.208489 3.520249 12 H 3.438270 2.775592 2.277940 2.491740 4.182375 13 H 4.438494 3.835085 3.634325 2.598099 4.218311 14 C 2.654637 3.131971 3.385987 3.520252 2.208491 15 H 2.277917 3.296995 3.438377 4.182402 2.491737 16 H 3.634309 4.219794 4.438546 4.218290 2.598111 17 O 2.065160 2.273363 3.307862 4.463563 2.926492 18 O 3.307858 1.407531 2.065159 2.926602 4.463483 19 C 3.250454 2.293885 3.250456 4.069378 4.069259 20 H 3.866753 3.039088 3.866755 4.948065 4.947946 21 H 3.915177 2.957761 3.915177 4.118415 4.118281 22 H 4.744041 3.386436 3.923097 2.496453 4.281984 23 H 3.923138 3.855354 4.743994 4.281981 2.496452 11 12 13 14 15 11 C 0.000000 12 H 1.105104 0.000000 13 H 1.113043 1.763006 0.000000 14 C 1.542250 2.189224 2.175877 0.000000 15 H 2.189224 2.315738 2.890821 1.105103 0.000000 16 H 2.175878 2.890844 2.266544 1.113043 1.763006 17 O 4.304913 4.620528 5.334136 3.864850 3.993896 18 O 3.864888 3.993924 4.813495 4.304923 4.620573 19 C 4.641636 4.953711 5.610893 4.641615 4.953712 20 H 5.615192 5.803312 6.616116 5.615173 5.803316 21 H 4.816584 5.334751 5.655898 4.816555 5.334740 22 H 3.482685 4.304594 3.843470 3.994984 4.927651 23 H 3.994987 4.927633 4.516887 3.482681 4.304598 16 17 18 19 20 16 H 0.000000 17 O 4.813444 0.000000 18 O 5.334131 2.331079 0.000000 19 C 5.610852 1.454735 1.454737 0.000000 20 H 6.616078 2.076853 2.076854 1.097013 0.000000 21 H 5.655841 2.083221 2.083220 1.097748 1.865799 22 H 4.516847 3.936289 3.115099 3.403348 4.396052 23 H 3.843447 3.115081 3.936196 3.403263 4.395971 21 22 23 21 H 0.000000 22 H 2.785441 0.000000 23 H 2.785328 2.483921 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): 1.9365460 1.0704599 0.9852845 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 381.4364597825 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.124584998294E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000800529 -0.003333884 -0.000938808 2 6 0.015278365 -0.005904107 0.012424324 3 6 0.015277827 0.005903780 0.012422815 4 6 0.000800343 0.003333538 -0.000939401 5 6 -0.014687414 0.003235505 -0.014503367 6 1 0.000759437 -0.000307778 0.001162515 7 6 -0.014686564 -0.003235863 -0.014502177 8 1 0.000759408 0.000307771 0.001162492 9 1 0.000777221 0.000312241 0.000450148 10 1 0.000777183 -0.000312232 0.000450143 11 6 0.000154836 0.000043293 0.000697796 12 1 -0.000623324 0.000012702 0.000129531 13 1 0.000375362 -0.000156866 -0.000649911 14 6 0.000154835 -0.000042857 0.000698020 15 1 -0.000623331 -0.000012637 0.000129529 16 1 0.000375411 0.000156852 -0.000649904 17 8 -0.001158630 -0.000628319 0.001176893 18 8 -0.001158615 0.000628593 0.001177181 19 6 -0.001358848 0.000000233 0.000756472 20 1 -0.000113939 0.000000025 0.000078753 21 1 -0.000047877 -0.000000005 0.000044510 22 1 -0.000916153 -0.000235111 -0.000388800 23 1 -0.000916062 0.000235123 -0.000388753 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278365 RMS 0.005055027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010545 at pt 45 Maximum DWI gradient std dev = 0.010359132 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 23 # 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 0.642280 -0.720604 1.441228 2 6 0 1.081710 -1.375887 0.334648 3 6 0 1.081791 1.375905 0.334553 4 6 0 0.642326 0.720726 1.441179 5 6 0 -0.637464 -0.680694 -1.009878 6 1 0 -0.212268 -1.436610 -1.637526 7 6 0 -0.637467 0.680665 -1.009906 8 1 0 -0.212264 1.436562 -1.637572 9 1 0 0.896957 2.440017 0.196549 10 1 0 0.896815 -2.439999 0.196721 11 6 0 2.118115 0.771124 -0.576937 12 1 0 2.033972 1.157798 -1.608726 13 1 0 3.105202 1.131552 -0.208741 14 6 0 2.118086 -0.771233 -0.576867 15 1 0 2.033961 -1.157998 -1.608622 16 1 0 3.105146 -1.131666 -0.208605 17 8 0 -1.713505 -1.165971 -0.244909 18 8 0 -1.713500 1.165970 -0.244948 19 6 0 -2.370628 0.000009 0.326297 20 1 0 -3.416168 0.000005 -0.005764 21 1 0 -2.201652 0.000028 1.410899 22 1 0 0.135370 1.239773 2.249759 23 1 0 0.135287 -1.239564 2.249841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359048 0.000000 3 C 2.411068 2.751792 0.000000 4 C 1.441330 2.411069 1.359047 0.000000 5 C 2.765368 2.290546 2.998821 3.099922 0.000000 6 H 3.274392 2.359564 3.670685 3.855237 1.070581 7 C 3.099898 2.998800 2.290584 2.765374 1.361359 8 H 3.855207 3.670680 2.359562 3.274363 2.248903 9 H 3.406408 3.822870 1.088827 2.137733 3.680863 10 H 2.137733 1.088827 3.822871 3.406409 2.627746 11 C 2.911414 2.552408 1.506832 2.500657 3.144587 12 H 3.842840 3.332127 2.174983 3.380773 3.297763 13 H 3.495549 3.267575 2.109282 2.992787 4.234808 14 C 2.500654 1.506832 2.552410 2.911411 2.790833 15 H 3.380780 2.174985 3.332150 3.842856 2.778998 16 H 2.992763 2.109281 3.267553 3.495515 3.853900 17 O 2.931064 2.862372 3.822380 3.457233 1.406604 18 O 3.457174 3.822325 2.862437 2.931072 2.270052 19 C 3.292411 3.716423 3.716498 3.292459 2.291851 20 H 4.368531 4.715916 4.715989 4.368576 3.031962 21 H 2.933971 3.719129 3.719214 2.934030 2.961457 22 H 2.180312 3.377112 2.140621 1.086378 3.861437 23 H 1.086378 2.140622 3.377111 2.180312 3.396358 6 7 8 9 10 6 H 0.000000 7 C 2.248901 0.000000 8 H 2.873172 1.070580 0.000000 9 H 4.429724 2.627796 2.366705 0.000000 10 H 2.366711 3.680831 4.429720 4.880017 0.000000 11 C 3.380773 2.790856 2.645453 2.207875 3.521567 12 H 3.431819 2.778997 2.263651 2.489158 4.182931 13 H 4.431985 3.853924 3.624937 2.598594 4.218691 14 C 2.645426 3.144615 3.380826 3.521570 2.207878 15 H 2.263627 3.297828 3.431925 4.182958 2.489155 16 H 3.624920 4.234829 4.432037 4.218669 2.598606 17 O 2.065512 2.270054 3.311558 4.473539 2.938019 18 O 3.311554 1.406602 2.065510 2.938129 4.473458 19 C 3.252537 2.291851 3.252538 4.080145 4.080026 20 H 3.871884 3.031960 3.871885 4.959600 4.959480 21 H 3.913371 2.961459 3.913371 4.126690 4.126556 22 H 4.732321 3.396365 3.907802 2.497253 4.281996 23 H 3.907844 3.861396 4.732275 4.281993 2.497252 11 12 13 14 15 11 C 0.000000 12 H 1.105072 0.000000 13 H 1.113471 1.763003 0.000000 14 C 1.542357 2.189285 2.174972 0.000000 15 H 2.189285 2.315797 2.889509 1.105072 0.000000 16 H 2.174973 2.889532 2.263218 1.113471 1.763003 17 O 4.306262 4.615570 5.338526 3.866148 3.987892 18 O 3.866186 3.987920 4.818961 4.306272 4.615615 19 C 4.643196 4.948262 5.617061 4.643175 4.948263 20 H 5.616863 5.797758 6.621923 5.616844 5.797761 21 H 4.817310 5.329079 5.662710 4.817281 5.329067 22 H 3.484412 4.301083 3.856921 3.995638 4.923521 23 H 3.995641 4.923503 4.526280 3.484408 4.301087 16 17 18 19 20 16 H 0.000000 17 O 4.818910 0.000000 18 O 5.338521 2.331941 0.000000 19 C 5.617020 1.455197 1.455198 0.000000 20 H 6.621885 2.077439 2.077441 1.097004 0.000000 21 H 5.662653 2.083157 2.083156 1.097686 1.866007 22 H 4.526240 3.928016 3.106015 3.393633 4.386095 23 H 3.856898 3.105998 3.927923 3.393549 4.386014 21 22 23 21 H 0.000000 22 H 2.775306 0.000000 23 H 2.775194 2.479337 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): 1.9292063 1.0658906 0.9816584 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 381.0973411363 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000091 0.000000 0.000152 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=911009. 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) = -0.157724763647E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.000711015 -0.002770583 -0.000529225 2 6 0.016171491 -0.006191856 0.012701098 3 6 0.016170912 0.006191519 0.012699559 4 6 0.000710838 0.002770334 -0.000529802 5 6 -0.015437786 0.002473858 -0.015417771 6 1 0.000543580 -0.000282257 0.000937066 7 6 -0.015436897 -0.002474212 -0.015416520 8 1 0.000543564 0.000282261 0.000937050 9 1 0.001065876 0.000401327 0.000657062 10 1 0.001065833 -0.000401326 0.000657070 11 6 0.000633793 0.000098897 0.000975852 12 1 -0.000739769 -0.000006642 0.000155882 13 1 0.000468878 -0.000171611 -0.000806939 14 6 0.000633862 -0.000098532 0.000976041 15 1 -0.000739773 0.000006707 0.000155872 16 1 0.000468942 0.000171577 -0.000806946 17 8 -0.001637801 -0.000632420 0.001209658 18 8 -0.001637863 0.000632704 0.001209946 19 6 -0.001546566 0.000000217 0.000853387 20 1 -0.000136385 0.000000020 0.000097324 21 1 -0.000060022 -0.000000006 0.000051500 22 1 -0.000907895 -0.000227025 -0.000383599 23 1 -0.000907828 0.000227049 -0.000383566 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171491 RMS 0.005287912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 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 = 0.007217858 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 24 # 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 0.642895 -0.722867 1.440824 2 6 0 1.095789 -1.381174 0.345681 3 6 0 1.095870 1.381191 0.345584 4 6 0 0.642940 0.722988 1.440774 5 6 0 -0.650953 -0.678583 -1.023287 6 1 0 -0.207382 -1.440241 -1.629900 7 6 0 -0.650955 0.678554 -1.023314 8 1 0 -0.207378 1.440193 -1.629946 9 1 0 0.909191 2.444411 0.204252 10 1 0 0.909049 -2.444393 0.204424 11 6 0 2.118863 0.771218 -0.575999 12 1 0 2.025937 1.157631 -1.607174 13 1 0 3.110554 1.129882 -0.217593 14 6 0 2.118833 -0.771326 -0.575929 15 1 0 2.025926 -1.157831 -1.607071 16 1 0 3.110499 -1.129996 -0.217458 17 8 0 -1.714711 -1.166375 -0.244140 18 8 0 -1.714707 1.166373 -0.244178 19 6 0 -2.372015 0.000009 0.327056 20 1 0 -3.417677 0.000006 -0.004668 21 1 0 -2.202296 0.000028 1.411471 22 1 0 0.126173 1.237645 2.246112 23 1 0 0.126091 -1.237437 2.246194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355662 0.000000 3 C 2.414911 2.762365 0.000000 4 C 1.445854 2.414912 1.355662 0.000000 5 C 2.783495 2.327834 3.027848 3.116112 0.000000 6 H 3.266028 2.367417 3.682591 3.851187 1.069980 7 C 3.116088 3.027828 2.327869 2.783499 1.357137 8 H 3.851157 3.682588 2.367414 3.265998 2.248111 9 H 3.410523 3.832743 1.088696 2.136159 3.700539 10 H 2.136159 1.088697 3.832744 3.410524 2.656871 11 C 2.911760 2.555183 1.505954 2.499610 3.158142 12 H 3.839188 3.335318 2.174458 3.375142 3.298233 13 H 3.503194 3.268327 2.106960 3.000811 4.250720 14 C 2.499607 1.505954 2.555185 2.911756 2.807213 15 H 3.375149 2.174460 3.335341 3.839204 2.781395 16 H 3.000787 2.106958 3.268304 3.503160 3.873197 17 O 2.931571 2.879746 3.838910 3.459356 1.405914 18 O 3.459298 3.838856 2.879810 2.931578 2.267696 19 C 3.294345 3.732784 3.732858 3.294392 2.290409 20 H 4.370381 4.733051 4.733123 4.370425 3.025365 21 H 2.935736 3.731084 3.731169 2.935796 2.965674 22 H 2.181536 3.377871 2.138440 1.086504 3.868440 23 H 1.086504 2.138440 3.377870 2.181536 3.406703 6 7 8 9 10 6 H 0.000000 7 C 2.248109 0.000000 8 H 2.880433 1.069979 0.000000 9 H 4.438622 2.656920 2.370540 0.000000 10 H 2.370545 3.700507 4.438618 4.888804 0.000000 11 C 3.378264 2.807234 2.640023 2.207187 3.523189 12 H 3.425955 2.781394 2.251233 2.486803 4.183767 13 H 4.428187 3.873220 3.619351 2.598450 4.219024 14 C 2.639996 3.158169 3.378317 3.523192 2.207189 15 H 2.251209 3.298298 3.426061 4.183794 2.486799 16 H 3.619335 4.250740 4.428239 4.219003 2.598463 17 O 2.065762 2.267698 3.314620 4.485944 2.952737 18 O 3.314617 1.405912 2.065761 2.952847 4.485864 19 C 3.254172 2.290409 3.254173 4.093470 4.093351 20 H 3.875781 3.025363 3.875782 4.973987 4.973868 21 H 3.912032 2.965676 3.912031 4.136875 4.136741 22 H 4.722902 3.406708 3.895652 2.497718 4.282382 23 H 3.895695 3.868399 4.722855 4.282380 2.497717 11 12 13 14 15 11 C 0.000000 12 H 1.105112 0.000000 13 H 1.113798 1.762980 0.000000 14 C 1.542543 2.189286 2.174053 0.000000 15 H 2.189286 2.315462 2.888026 1.105112 0.000000 16 H 2.174053 2.888049 2.259878 1.113799 1.762980 17 O 4.308211 4.609915 5.343846 3.868102 3.981208 18 O 3.868140 3.981237 4.825472 4.308221 4.609960 19 C 4.645240 4.941995 5.624218 4.645219 4.941996 20 H 5.619115 5.791464 6.628707 5.619096 5.791467 21 H 4.818421 5.322613 5.670696 4.818392 5.322602 22 H 3.486070 4.296897 3.871433 3.996321 4.918779 23 H 3.996324 4.918761 4.536680 3.486067 4.296901 16 17 18 19 20 16 H 0.000000 17 O 4.825422 0.000000 18 O 5.343841 2.332749 0.000000 19 C 5.624178 1.455598 1.455599 0.000000 20 H 6.628670 2.077952 2.077953 1.097018 0.000000 21 H 5.670640 2.083095 2.083094 1.097615 1.866172 22 H 4.536641 3.920399 3.097655 3.384592 4.376829 23 H 3.871410 3.097639 3.920306 3.384509 4.376749 21 22 23 21 H 0.000000 22 H 2.765879 0.000000 23 H 2.765767 2.475082 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): 1.9214785 1.0609551 0.9778058 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 380.7207008929 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.191385320838E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000618705 -0.002158485 -0.000197095 2 6 0.016118967 -0.005981849 0.012353197 3 6 0.016118398 0.005981532 0.012351739 4 6 0.000618526 0.002158317 -0.000197629 5 6 -0.015341618 0.001757229 -0.015394812 6 1 0.000283201 -0.000231997 0.000647859 7 6 -0.015340770 -0.001757566 -0.015393603 8 1 0.000283195 0.000232006 0.000647855 9 1 0.001303870 0.000457474 0.000833785 10 1 0.001303831 -0.000457480 0.000833808 11 6 0.001109386 0.000137438 0.001197300 12 1 -0.000813787 -0.000028268 0.000178837 13 1 0.000525270 -0.000164516 -0.000914004 14 6 0.001109510 -0.000137142 0.001197468 15 1 -0.000813786 0.000028331 0.000178820 16 1 0.000525344 0.000164466 -0.000914016 17 8 -0.002033816 -0.000569859 0.001115633 18 8 -0.002033899 0.000570143 0.001115909 19 6 -0.001651408 0.000000189 0.000902532 20 1 -0.000152356 0.000000019 0.000115074 21 1 -0.000065530 -0.000000007 0.000055119 22 1 -0.000835642 -0.000205181 -0.000356900 23 1 -0.000835591 0.000205209 -0.000356875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118967 RMS 0.005232897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 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 = 0.005228323 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 25 # 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 0.643437 -0.724630 1.440694 2 6 0 1.109914 -1.386277 0.356485 3 6 0 1.109994 1.386294 0.356387 4 6 0 0.643482 0.724751 1.440643 5 6 0 -0.664445 -0.677064 -1.036748 6 1 0 -0.205241 -1.443139 -1.624990 7 6 0 -0.664446 0.677035 -1.036774 8 1 0 -0.205236 1.443091 -1.625036 9 1 0 0.923944 2.449340 0.213805 10 1 0 0.923802 -2.449322 0.213977 11 6 0 2.120026 0.771336 -0.574866 12 1 0 2.017100 1.157253 -1.605384 13 1 0 3.116501 1.128344 -0.227536 14 6 0 2.119997 -0.771444 -0.574795 15 1 0 2.017089 -1.157452 -1.605281 16 1 0 3.116447 -1.128458 -0.227401 17 8 0 -1.716182 -1.166732 -0.243446 18 8 0 -1.716178 1.166730 -0.243484 19 6 0 -2.373505 0.000009 0.327866 20 1 0 -3.419362 0.000006 -0.003357 21 1 0 -2.202976 0.000028 1.412077 22 1 0 0.117718 1.235712 2.242698 23 1 0 0.117637 -1.235503 2.242780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353102 0.000000 3 C 2.418552 2.772570 0.000000 4 C 1.449382 2.418553 1.353101 0.000000 5 C 2.801880 2.364831 3.057270 3.132607 0.000000 6 H 3.261123 2.378888 3.696131 3.849440 1.069471 7 C 3.132582 3.057250 2.364864 2.801884 1.354098 8 H 3.849410 3.696128 2.378885 3.261092 2.247668 9 H 3.414385 3.842772 1.088582 2.134947 3.723072 10 H 2.134947 1.088583 3.842772 3.414386 2.688445 11 C 2.912166 2.557935 1.505181 2.498925 3.172456 12 H 3.834973 3.337882 2.173441 3.369297 3.298294 13 H 3.511773 3.269677 2.105606 3.010238 4.267302 14 C 2.498922 1.505181 2.557936 2.912162 2.824079 15 H 3.369304 2.173442 3.337904 3.834989 2.782917 16 H 3.010215 2.105604 3.269654 3.511739 3.892806 17 O 2.932505 2.897402 3.855517 3.461486 1.405437 18 O 3.461428 3.855464 2.897464 2.932512 2.266051 19 C 3.296275 3.749242 3.749315 3.296322 2.289429 20 H 4.372267 4.750327 4.750397 4.372310 3.019253 21 H 2.937349 3.743174 3.743258 2.937408 2.970231 22 H 2.182323 3.378916 2.136692 1.086646 3.876242 23 H 1.086646 2.136692 3.378916 2.182323 3.417427 6 7 8 9 10 6 H 0.000000 7 C 2.247666 0.000000 8 H 2.886229 1.069470 0.000000 9 H 4.450575 2.688494 2.380950 0.000000 10 H 2.380954 3.723039 4.450570 4.898662 0.000000 11 C 3.378391 2.824099 2.638362 2.206425 3.525034 12 H 3.420705 2.782915 2.240729 2.484738 4.184825 13 H 4.427117 3.892827 3.617459 2.597522 4.219308 14 C 2.638335 3.172481 3.378443 3.525036 2.206427 15 H 2.240704 3.298359 3.420810 4.184852 2.484735 16 H 3.617442 4.267323 4.427169 4.219286 2.597535 17 O 2.065916 2.266052 3.317065 4.500591 2.970486 18 O 3.317063 1.405436 2.065915 2.970596 4.500511 19 C 3.255410 2.289430 3.255411 4.109185 4.109067 20 H 3.878522 3.019252 3.878523 4.991062 4.990943 21 H 3.911195 2.970233 3.911195 4.148809 4.148674 22 H 4.715883 3.417432 3.886730 2.497859 4.283101 23 H 3.886773 3.876201 4.715836 4.283099 2.497859 11 12 13 14 15 11 C 0.000000 12 H 1.105212 0.000000 13 H 1.114026 1.762947 0.000000 14 C 1.542780 2.189195 2.173201 0.000000 15 H 2.189195 2.314705 2.886477 1.105212 0.000000 16 H 2.173202 2.886499 2.256802 1.114026 1.762947 17 O 4.310735 4.603605 5.349995 3.870700 3.973914 18 O 3.870737 3.973943 4.832857 4.310745 4.603650 19 C 4.647762 4.934985 5.632209 4.647741 4.934986 20 H 5.621956 5.784533 6.636332 5.621937 5.784537 21 H 4.819876 5.315381 5.679636 4.819847 5.315370 22 H 3.487627 4.292032 3.886680 3.997007 4.913429 23 H 3.997010 4.913411 4.547903 3.487624 4.292037 16 17 18 19 20 16 H 0.000000 17 O 4.832807 0.000000 18 O 5.349992 2.333462 0.000000 19 C 5.632170 1.455938 1.455939 0.000000 20 H 6.636296 2.078398 2.078399 1.097053 0.000000 21 H 5.679580 2.083039 2.083038 1.097540 1.866292 22 H 4.547863 3.913546 3.090151 3.376350 4.368371 23 H 3.886658 3.090137 3.913453 3.376267 4.368292 21 22 23 21 H 0.000000 22 H 2.757258 0.000000 23 H 2.757146 2.471216 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): 1.9135801 1.0557077 0.9737745 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 380.3152490231 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.224242809179E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 0.000548786 -0.001628647 0.000029102 2 6 0.015519291 -0.005468275 0.011694389 3 6 0.015518771 0.005467992 0.011693076 4 6 0.000548597 0.001628543 0.000028638 5 6 -0.014776158 0.001205235 -0.014792274 6 1 0.000035728 -0.000177845 0.000359637 7 6 -0.014775386 -0.001205550 -0.014791183 8 1 0.000035726 0.000177848 0.000359642 9 1 0.001478306 0.000481125 0.000966851 10 1 0.001478280 -0.000481132 0.000966890 11 6 0.001523368 0.000154014 0.001351164 12 1 -0.000849725 -0.000048536 0.000198489 13 1 0.000547221 -0.000141575 -0.000972345 14 6 0.001523538 -0.000153789 0.001351317 15 1 -0.000849724 0.000048599 0.000198466 16 1 0.000547300 0.000141516 -0.000972358 17 8 -0.002334530 -0.000466839 0.000930354 18 8 -0.002334621 0.000467113 0.000930634 19 6 -0.001694707 0.000000168 0.000918828 20 1 -0.000163035 0.000000015 0.000132336 21 1 -0.000063451 -0.000000007 0.000055946 22 1 -0.000731809 -0.000176804 -0.000318811 23 1 -0.000731767 0.000176830 -0.000318786 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519291 RMS 0.005015366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920148 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 26 # 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 0.643944 -0.726007 1.440753 2 6 0 1.124026 -1.391080 0.367099 3 6 0 1.124105 1.391097 0.367000 4 6 0 0.643989 0.726128 1.440702 5 6 0 -0.677927 -0.675967 -1.050149 6 1 0 -0.205667 -1.445385 -1.622708 7 6 0 -0.677928 0.675937 -1.050174 8 1 0 -0.205662 1.445336 -1.622754 9 1 0 0.941011 2.454645 0.225049 10 1 0 0.940869 -2.454627 0.225222 11 6 0 2.121592 0.771465 -0.573560 12 1 0 2.007597 1.156667 -1.603339 13 1 0 3.122873 1.127046 -0.238370 14 6 0 2.121564 -0.771573 -0.573489 15 1 0 2.007586 -1.156865 -1.603236 16 1 0 3.122820 -1.127161 -0.238234 17 8 0 -1.717907 -1.167027 -0.242870 18 8 0 -1.717903 1.167025 -0.242907 19 6 0 -2.375090 0.000010 0.328721 20 1 0 -3.421223 0.000006 -0.001791 21 1 0 -2.203627 0.000028 1.412706 22 1 0 0.110094 1.233995 2.239546 23 1 0 0.110014 -1.233785 2.239628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351123 0.000000 3 C 2.421907 2.782178 0.000000 4 C 1.452135 2.421907 1.351123 0.000000 5 C 2.820361 2.401460 3.086808 3.149233 0.000000 6 H 3.259468 2.393817 3.711180 3.849917 1.069045 7 C 3.149208 3.086788 2.401491 2.820363 1.351904 8 H 3.849888 3.711178 2.393813 3.259437 2.247407 9 H 3.418001 3.852697 1.088489 2.133965 3.748043 10 H 2.133966 1.088489 3.852697 3.418002 2.722261 11 C 2.912614 2.560582 1.504519 2.498523 3.187398 12 H 3.830210 3.339812 2.172038 3.363180 3.297971 13 H 3.521129 3.271535 2.105058 3.020743 4.284382 14 C 2.498521 1.504519 2.560582 2.912611 2.841390 15 H 3.363188 2.172040 3.339832 3.830225 2.783730 16 H 3.020720 2.105056 3.271512 3.521096 3.912603 17 O 2.933841 2.915278 3.872076 3.463669 1.405132 18 O 3.463611 3.872024 2.915340 2.933848 2.264908 19 C 3.298223 3.765689 3.765761 3.298270 2.288796 20 H 4.374198 4.767650 4.767720 4.374241 3.013580 21 H 2.938804 3.755229 3.755313 2.938864 2.974959 22 H 2.182813 3.380108 2.135258 1.086794 3.884716 23 H 1.086794 2.135258 3.380108 2.182813 3.428505 6 7 8 9 10 6 H 0.000000 7 C 2.247406 0.000000 8 H 2.890721 1.069045 0.000000 9 H 4.465345 2.722308 2.397486 0.000000 10 H 2.397490 3.748009 4.465340 4.909273 0.000000 11 C 3.381016 2.841409 2.640270 2.205594 3.527015 12 H 3.416078 2.783727 2.232090 2.483013 4.186047 13 H 4.428653 3.912623 3.618975 2.595727 4.219531 14 C 2.640243 3.187423 3.381068 3.527017 2.205596 15 H 2.232065 3.298035 3.416183 4.186074 2.483009 16 H 3.618959 4.284402 4.428706 4.219509 2.595741 17 O 2.065988 2.264909 3.318946 4.517223 2.991006 18 O 3.318944 1.405131 2.065987 2.991115 4.517143 19 C 3.256322 2.288796 3.256323 4.127046 4.126928 20 H 3.880248 3.013579 3.880249 5.010569 5.010449 21 H 3.910856 2.974960 3.910856 4.162262 4.162127 22 H 4.711240 3.428507 3.880944 2.497721 4.284113 23 H 3.880988 3.884674 4.711193 4.284111 2.497721 11 12 13 14 15 11 C 0.000000 12 H 1.105361 0.000000 13 H 1.114160 1.762913 0.000000 14 C 1.543038 2.188993 2.172482 0.000000 15 H 2.188993 2.313533 2.884957 1.105360 0.000000 16 H 2.172483 2.884979 2.254207 1.114161 1.762913 17 O 4.313799 4.596718 5.356860 3.873916 3.966107 18 O 3.873954 3.966135 4.840943 4.313809 4.596763 19 C 4.650742 4.927338 5.640869 4.650722 4.927339 20 H 5.625377 5.777102 6.644651 5.625358 5.777106 21 H 4.821606 5.307424 5.689273 4.821577 5.307412 22 H 3.489071 4.286521 3.902351 3.997683 4.907511 23 H 3.997687 4.907493 4.559750 3.489069 4.286526 16 17 18 19 20 16 H 0.000000 17 O 4.840894 0.000000 18 O 5.356857 2.334052 0.000000 19 C 5.640830 1.456221 1.456221 0.000000 20 H 6.644615 2.078790 2.078791 1.097102 0.000000 21 H 5.689218 2.082996 2.082995 1.097461 1.866371 22 H 4.559711 3.907541 3.083607 3.368992 4.360793 23 H 3.902329 3.083593 3.907449 3.368910 4.360715 21 22 23 21 H 0.000000 22 H 2.749481 0.000000 23 H 2.749369 2.467780 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): 1.9056796 1.0501963 0.9696034 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 379.8885863403 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.255571509811E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.90D-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 0.000505553 -0.001209476 0.000170882 2 6 0.014628017 -0.004802946 0.010887636 3 6 0.014627545 0.004802715 0.010886490 4 6 0.000505360 0.001209419 0.000170480 5 6 -0.013963582 0.000814385 -0.013854774 6 1 -0.000172036 -0.000129871 0.000107235 7 6 -0.013962915 -0.000814675 -0.013853821 8 1 -0.000172032 0.000129874 0.000107246 9 1 0.001587807 0.000476363 0.001053123 10 1 0.001587792 -0.000476377 0.001053171 11 6 0.001851182 0.000151026 0.001439361 12 1 -0.000853066 -0.000065063 0.000214653 13 1 0.000541995 -0.000110564 -0.000988408 14 6 0.001851381 -0.000150859 0.001439497 15 1 -0.000853061 0.000065121 0.000214628 16 1 0.000542071 0.000110498 -0.000988421 17 8 -0.002550530 -0.000348004 0.000687546 18 8 -0.002550604 0.000348264 0.000687820 19 6 -0.001692535 0.000000140 0.000913488 20 1 -0.000169486 0.000000015 0.000149175 21 1 -0.000054106 -0.000000009 0.000054620 22 1 -0.000617394 -0.000146470 -0.000275825 23 1 -0.000617356 0.000146494 -0.000275804 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628017 RMS 0.004711522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 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 = 0.003064921 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # OF POINTS ALONG THE PATH = 27 # 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 0.644445 -0.727086 1.440947 2 6 0 1.138095 -1.395510 0.377546 3 6 0 1.138175 1.395527 0.377446 4 6 0 0.644490 0.727207 1.440896 5 6 0 -0.691399 -0.675168 -1.063403 6 1 0 -0.208409 -1.447079 -1.622849 7 6 0 -0.691399 0.675139 -1.063427 8 1 0 -0.208405 1.447031 -1.622895 9 1 0 0.960130 2.460160 0.237779 10 1 0 0.959987 -2.460143 0.237953 11 6 0 2.123541 0.771590 -0.572106 12 1 0 1.997584 1.155893 -1.601028 13 1 0 3.129524 1.126052 -0.249885 14 6 0 2.123512 -0.771697 -0.572035 15 1 0 1.997573 -1.156090 -1.600926 16 1 0 3.129472 -1.126168 -0.249750 17 8 0 -1.719881 -1.167252 -0.242449 18 8 0 -1.719876 1.167251 -0.242487 19 6 0 -2.376759 0.000010 0.329622 20 1 0 -3.423260 0.000006 0.000075 21 1 0 -2.204172 0.000028 1.413348 22 1 0 0.103343 1.232504 2.236680 23 1 0 0.103262 -1.232294 2.236762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 C 2.424930 2.791037 0.000000 4 C 1.454292 2.424930 1.349557 0.000000 5 C 2.838828 2.437678 3.116274 3.165875 0.000000 6 H 3.260766 2.411911 3.727583 3.852466 1.068694 7 C 3.165849 3.116254 2.437707 2.838828 1.350307 8 H 3.852436 3.727582 2.411906 3.260735 2.247231 9 H 3.421375 3.862305 1.088417 2.133131 3.775038 10 H 2.133132 1.088417 3.862305 3.421375 2.758031 11 C 2.913098 2.563057 1.503959 2.498348 3.202869 12 H 3.824945 3.341127 2.170338 3.356775 3.297340 13 H 3.531098 3.273795 2.105144 3.032032 4.301820 14 C 2.498345 1.503959 2.563058 2.913094 2.859106 15 H 3.356783 2.170339 3.341148 3.824961 2.784024 16 H 3.032010 2.105142 3.273772 3.531065 3.932491 17 O 2.935576 2.933347 3.888520 3.465959 1.404951 18 O 3.465902 3.888469 2.933408 2.935582 2.264106 19 C 3.300210 3.782060 3.782131 3.300256 2.288410 20 H 4.376185 4.784968 4.785037 4.376228 3.008307 21 H 2.940081 3.767116 3.767200 2.940140 2.979709 22 H 2.183111 3.381353 2.134058 1.086939 3.893761 23 H 1.086939 2.134058 3.381353 2.183111 3.439908 6 7 8 9 10 6 H 0.000000 7 C 2.247229 0.000000 8 H 2.894110 1.068693 0.000000 9 H 4.482627 2.758077 2.419507 0.000000 10 H 2.419511 3.775004 4.482622 4.920303 0.000000 11 C 3.385933 2.859123 2.645439 2.204702 3.529044 12 H 3.412088 2.784020 2.225224 2.481660 4.187383 13 H 4.432587 3.932509 3.623527 2.593054 4.219676 14 C 2.645413 3.202894 3.385986 3.529046 2.204704 15 H 2.225200 3.297404 3.412193 4.187409 2.481655 16 H 3.623511 4.301840 4.432640 4.219654 2.593069 17 O 2.065999 2.264108 3.320341 4.535549 3.013975 18 O 3.320340 1.404950 2.065998 3.014085 4.535469 19 C 3.256985 2.288411 3.256985 4.146759 4.146641 20 H 3.881135 3.008307 3.881135 5.032194 5.032075 21 H 3.910969 2.979710 3.910969 4.176964 4.176829 22 H 4.708855 3.439909 3.878082 2.497364 4.285369 23 H 3.878127 3.893718 4.708808 4.285368 2.497365 11 12 13 14 15 11 C 0.000000 12 H 1.105547 0.000000 13 H 1.114213 1.762886 0.000000 14 C 1.543287 2.188673 2.171933 0.000000 15 H 2.188673 2.311983 2.883539 1.105547 0.000000 16 H 2.171933 2.883561 2.252220 1.114213 1.762886 17 O 4.317369 4.589366 5.364329 3.877726 3.957909 18 O 3.877764 3.957938 4.849581 4.317379 4.589412 19 C 4.654154 4.919182 5.650040 4.654134 4.919183 20 H 5.629364 5.769329 6.653528 5.629345 5.769333 21 H 4.823530 5.298796 5.699350 4.823501 5.298785 22 H 3.490404 4.280423 3.918177 3.998348 4.901093 23 H 3.998352 4.901074 4.572032 3.490402 4.280429 16 17 18 19 20 16 H 0.000000 17 O 4.849532 0.000000 18 O 5.364327 2.334503 0.000000 19 C 5.650002 1.456453 1.456453 0.000000 20 H 6.653494 2.079137 2.079138 1.097163 0.000000 21 H 5.699296 2.082965 2.082965 1.097383 1.866418 22 H 4.571993 3.902442 3.078092 3.362561 4.354122 23 H 3.918156 3.078079 3.902349 3.362479 4.354044 21 22 23 21 H 0.000000 22 H 2.742535 0.000000 23 H 2.742423 2.464798 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): 1.8978979 1.0444595 0.9653203 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 379.4467761431 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.284992795972E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000487738 -0.000891662 0.000256577 2 6 0.013601897 -0.004091158 0.010023062 3 6 0.013601477 0.004090978 0.010022081 4 6 0.000487542 0.000891640 0.000256237 5 6 -0.013032671 0.000548059 -0.012746752 6 1 -0.000331990 -0.000091643 -0.000094665 7 6 -0.013032118 -0.000548315 -0.012745940 8 1 -0.000331980 0.000091645 -0.000094649 9 1 0.001637508 0.000449162 0.001095653 10 1 0.001637502 -0.000449180 0.001095706 11 6 0.002089194 0.000134279 0.001470507 12 1 -0.000829834 -0.000076627 0.000227135 13 1 0.000517915 -0.000078381 -0.000970778 14 6 0.002089412 -0.000134163 0.001470621 15 1 -0.000829825 0.000076680 0.000227108 16 1 0.000517990 0.000078313 -0.000970787 17 8 -0.002700643 -0.000232842 0.000415924 18 8 -0.002700683 0.000233075 0.000416184 19 6 -0.001656623 0.000000113 0.000894250 20 1 -0.000172570 0.000000015 0.000165571 21 1 -0.000038625 -0.000000009 0.000051682 22 1 -0.000505324 -0.000117109 -0.000232373 23 1 -0.000505289 0.000117130 -0.000232355 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601897 RMS 0.004368109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 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 = 0.002547682 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06230 # OF POINTS ALONG THE PATH = 28 # 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 0.644971 -0.727934 1.441244 2 6 0 1.152114 -1.399523 0.387842 3 6 0 1.152193 1.399540 0.387741 4 6 0 0.645016 0.728055 1.441193 5 6 0 -0.704862 -0.674580 -1.076448 6 1 0 -0.213192 -1.448329 -1.625141 7 6 0 -0.704862 0.674550 -1.076472 8 1 0 -0.213187 1.448281 -1.625186 9 1 0 0.981005 2.465725 0.251770 10 1 0 0.980862 -2.465707 0.251944 11 6 0 2.125848 0.771700 -0.570530 12 1 0 1.987223 1.154962 -1.598443 13 1 0 3.136335 1.125381 -0.261884 14 6 0 2.125819 -0.771808 -0.570459 15 1 0 1.987213 -1.155159 -1.598341 16 1 0 3.136283 -1.125498 -0.261749 17 8 0 -1.722107 -1.167408 -0.242219 18 8 0 -1.722102 1.167407 -0.242256 19 6 0 -2.378505 0.000010 0.330567 20 1 0 -3.425476 0.000006 0.002291 21 1 0 -2.204531 0.000028 1.413993 22 1 0 0.097465 1.231243 2.234112 23 1 0 0.097385 -1.231033 2.234195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.427609 2.799063 0.000000 4 C 1.455989 2.427609 1.348288 0.000000 5 C 2.857214 2.473469 3.145549 3.182463 0.000000 6 H 3.264679 2.432806 3.745174 3.856886 1.068405 7 C 3.182437 3.145530 2.473496 2.857213 1.349131 8 H 3.856856 3.745173 2.432800 3.264647 2.247086 9 H 3.424503 3.871426 1.088367 2.132395 3.803660 10 H 2.132396 1.088368 3.871425 3.424503 2.795430 11 C 2.913612 2.565316 1.503486 2.498359 3.218788 12 H 3.819246 3.341876 2.168415 3.350098 3.296518 13 H 3.541513 3.276343 2.105705 3.043848 4.319510 14 C 2.498356 1.503486 2.565316 2.913608 2.877192 15 H 3.350106 2.168417 3.341896 3.819261 2.783989 16 H 3.043826 2.105704 3.276320 3.541481 3.952400 17 O 2.937727 2.951609 3.904826 3.468418 1.404850 18 O 3.468361 3.904776 2.951670 2.937733 2.263531 19 C 3.302259 3.798321 3.798392 3.302305 2.288197 20 H 4.378244 4.802256 4.802324 4.378287 3.003412 21 H 2.941145 3.778729 3.778812 2.941204 2.984359 22 H 2.183295 3.382592 2.133040 1.087074 3.903294 23 H 1.087074 2.133040 3.382591 2.183295 3.451608 6 7 8 9 10 6 H 0.000000 7 C 2.247086 0.000000 8 H 2.896610 1.068405 0.000000 9 H 4.502079 2.795475 2.446273 0.000000 10 H 2.446277 3.803626 4.502075 4.931432 0.000000 11 C 3.392910 2.877209 2.653516 2.203761 3.531043 12 H 3.408763 2.783985 2.220036 2.480699 4.188788 13 H 4.438669 3.952416 3.630724 2.589557 4.219716 14 C 2.653490 3.218813 3.392962 3.531045 2.203763 15 H 2.220011 3.296581 3.408868 4.188814 2.480693 16 H 3.630709 4.319531 4.438722 4.219693 2.589572 17 O 2.065965 2.263532 3.321335 4.555271 3.039049 18 O 3.321333 1.404849 2.065964 3.039158 4.555192 19 C 3.257462 2.288197 3.257462 4.168005 4.167888 20 H 3.881363 3.003411 3.881363 5.055599 5.055481 21 H 3.911458 2.984360 3.911457 4.192620 4.192486 22 H 4.708550 3.451609 3.877860 2.496852 4.286819 23 H 3.877905 3.903251 4.708503 4.286818 2.496852 11 12 13 14 15 11 C 0.000000 12 H 1.105763 0.000000 13 H 1.114198 1.762873 0.000000 14 C 1.543508 2.188241 2.171563 0.000000 15 H 2.188241 2.310120 2.882267 1.105763 0.000000 16 H 2.171564 2.882289 2.250880 1.114198 1.762873 17 O 4.321421 4.581689 5.372311 3.882109 3.949465 18 O 3.882147 3.949493 4.858658 4.321431 4.581735 19 C 4.657969 4.910660 5.659586 4.657949 4.910661 20 H 5.633900 5.761387 6.662853 5.633881 5.761391 21 H 4.825556 5.289561 5.709626 4.825527 5.289549 22 H 3.491638 4.273814 3.933946 3.999006 4.894258 23 H 3.999010 4.894239 4.584573 3.491635 4.273821 16 17 18 19 20 16 H 0.000000 17 O 4.858610 0.000000 18 O 5.372309 2.334815 0.000000 19 C 5.659549 1.456642 1.456643 0.000000 20 H 6.662819 2.079449 2.079449 1.097229 0.000000 21 H 5.709573 2.082949 2.082948 1.097305 1.866442 22 H 4.584536 3.898279 3.073646 3.357060 4.348342 23 H 3.933926 3.073634 3.898187 3.356978 4.348265 21 22 23 21 H 0.000000 22 H 2.736361 0.000000 23 H 2.736250 2.462276 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): 1.8903152 1.0385261 0.9609424 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 378.9943463252 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.312332049390E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.15D-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 0.000493429 -0.000655776 0.000308465 2 6 0.012533285 -0.003399479 0.009152676 3 6 0.012532918 0.003399345 0.009151855 4 6 0.000493230 0.000655780 0.000308180 5 6 -0.012057983 0.000369403 -0.011576071 6 1 -0.000446000 -0.000063228 -0.000244137 7 6 -0.012057534 -0.000369626 -0.011575407 8 1 -0.000445988 0.000063227 -0.000244119 9 1 0.001635923 0.000406096 0.001100756 10 1 0.001635926 -0.000406115 0.001100812 11 6 0.002245105 0.000110314 0.001456666 12 1 -0.000786204 -0.000082931 0.000235821 13 1 0.000482422 -0.000049753 -0.000928202 14 6 0.002245329 -0.000110241 0.001456759 15 1 -0.000786191 0.000082979 0.000235792 16 1 0.000482491 0.000049685 -0.000928207 17 8 -0.002803576 -0.000133869 0.000137733 18 8 -0.002803589 0.000134075 0.000137986 19 6 -0.001595839 0.000000093 0.000866421 20 1 -0.000172983 0.000000014 0.000181452 21 1 -0.000018561 -0.000000008 0.000047587 22 1 -0.000402821 -0.000090539 -0.000191417 23 1 -0.000402787 0.000090555 -0.000191400 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533285 RMS 0.004013544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 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 = 0.002303477 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 29 # 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 0.645556 -0.728604 1.441627 2 6 0 1.166083 -1.403104 0.398001 3 6 0 1.166162 1.403120 0.397899 4 6 0 0.645600 0.728725 1.441575 5 6 0 -0.718323 -0.674142 -1.089243 6 1 0 -0.219747 -1.449233 -1.629286 7 6 0 -0.718322 0.674112 -1.089266 8 1 0 -0.219742 1.449185 -1.629331 9 1 0 1.003327 2.471191 0.266793 10 1 0 1.003184 -2.471174 0.266968 11 6 0 2.128489 0.771788 -0.568853 12 1 0 1.976680 1.153913 -1.595581 13 1 0 3.143222 1.125017 -0.274184 14 6 0 2.128461 -0.771896 -0.568782 15 1 0 1.976670 -1.154109 -1.595479 16 1 0 3.143171 -1.125135 -0.274048 17 8 0 -1.724597 -1.167500 -0.242209 18 8 0 -1.724592 1.167499 -0.242246 19 6 0 -2.380319 0.000010 0.331558 20 1 0 -3.427872 0.000006 0.004910 21 1 0 -2.204621 0.000028 1.414630 22 1 0 0.092436 1.230204 2.231844 23 1 0 0.092356 -1.229993 2.231927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.429948 2.806223 0.000000 4 C 1.457329 2.429947 1.347239 0.000000 5 C 2.875489 2.508838 3.174570 3.198963 0.000000 6 H 3.270866 2.456124 3.763793 3.862967 1.068171 7 C 3.198937 3.174551 2.508863 2.875487 1.348254 8 H 3.862938 3.763793 2.456118 3.270833 2.246952 9 H 3.427379 3.879931 1.088339 2.131729 3.833541 10 H 2.131730 1.088339 3.879930 3.427379 2.834117 11 C 2.914155 2.567331 1.503084 2.498527 3.235098 12 H 3.813187 3.342121 2.166335 3.343183 3.295634 13 H 3.552218 3.279070 2.106609 3.055976 4.337375 14 C 2.498524 1.503084 2.567330 2.914151 2.895619 15 H 3.343192 2.166336 3.342140 3.813202 2.783815 16 H 3.055955 2.106607 3.279047 3.552186 3.972288 17 O 2.940332 2.970086 3.921009 3.471114 1.404798 18 O 3.471057 3.920959 2.970145 2.940338 2.263101 19 C 3.304399 3.814461 3.814531 3.304444 2.288097 20 H 4.380393 4.819508 4.819576 4.380435 2.998884 21 H 2.941962 3.789981 3.790064 2.942021 2.988807 22 H 2.183418 3.383786 2.132168 1.087196 3.913245 23 H 1.087196 2.132168 3.383785 2.183418 3.463574 6 7 8 9 10 6 H 0.000000 7 C 2.246952 0.000000 8 H 2.898417 1.068171 0.000000 9 H 4.523356 2.834161 2.477031 0.000000 10 H 2.477035 3.833508 4.523352 4.942366 0.000000 11 C 3.401715 2.895635 2.664144 2.202785 3.532947 12 H 3.406141 2.783810 2.216437 2.480136 4.190231 13 H 4.446641 3.972303 3.640197 2.585342 4.219620 14 C 2.664119 3.235122 3.401767 3.532949 2.202787 15 H 2.216413 3.295698 3.406246 4.190258 2.480129 16 H 3.640182 4.337395 4.446695 4.219598 2.585356 17 O 2.065897 2.263102 3.322008 4.576104 3.065879 18 O 3.322007 1.404797 2.065896 3.065987 4.576025 19 C 3.257804 2.288097 3.257804 4.190465 4.190348 20 H 3.881103 2.998883 3.881103 5.080439 5.080321 21 H 3.912225 2.988808 3.912225 4.208932 4.208798 22 H 4.710113 3.463573 3.879959 2.496237 4.288403 23 H 3.880006 3.913201 4.710066 4.288402 2.496238 11 12 13 14 15 11 C 0.000000 12 H 1.105999 0.000000 13 H 1.114129 1.762879 0.000000 14 C 1.543684 2.187714 2.171360 0.000000 15 H 2.187714 2.308023 2.881159 1.105999 0.000000 16 H 2.171361 2.881182 2.250151 1.114129 1.762879 17 O 4.325945 4.573841 5.380735 3.887056 3.940925 18 O 3.887093 3.940954 4.868104 4.325956 4.573887 19 C 4.662159 4.901917 5.669397 4.662139 4.901919 20 H 5.638971 5.753455 6.672541 5.638952 5.753460 21 H 4.827594 5.279782 5.719887 4.827565 5.279771 22 H 3.492787 4.266776 3.949498 3.999663 4.887094 23 H 3.999667 4.887075 4.597221 3.492785 4.266783 16 17 18 19 20 16 H 0.000000 17 O 4.868057 0.000000 18 O 5.380734 2.334999 0.000000 19 C 5.669361 1.456797 1.456798 0.000000 20 H 6.672508 2.079732 2.079732 1.097299 0.000000 21 H 5.719835 2.082945 2.082944 1.097231 1.866454 22 H 4.597184 3.895064 3.070284 3.352459 4.343407 23 H 3.949479 3.070272 3.894972 3.352378 4.343329 21 22 23 21 H 0.000000 22 H 2.730868 0.000000 23 H 2.730756 2.460197 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): 1.8829805 1.0324160 0.9564776 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 378.5344574889 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.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=911009. 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) = -0.337536658649E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=8.92D-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 0.000520889 -0.000482594 0.000341236 2 6 0.011474048 -0.002765788 0.008306391 3 6 0.011473725 0.002765690 0.008305713 4 6 0.000520693 0.000482617 0.000341002 5 6 -0.011082956 0.000249973 -0.010411067 6 1 -0.000520438 -0.000043092 -0.000346337 7 6 -0.011082598 -0.000250165 -0.010410540 8 1 -0.000520425 0.000043089 -0.000346317 9 1 0.001592920 0.000353502 0.001075943 10 1 0.001592931 -0.000353521 0.001075999 11 6 0.002331594 0.000084739 0.001410922 12 1 -0.000728086 -0.000084411 0.000240784 13 1 0.000441305 -0.000027018 -0.000868481 14 6 0.002331816 -0.000084699 0.001410997 15 1 -0.000728070 0.000084455 0.000240756 16 1 0.000441368 0.000026952 -0.000868482 17 8 -0.002874160 -0.000056941 -0.000131267 18 8 -0.002874148 0.000057120 -0.000131022 19 6 -0.001517266 0.000000075 0.000833726 20 1 -0.000171292 0.000000013 0.000196684 21 1 0.000004423 -0.000000008 0.000042721 22 1 -0.000313154 -0.000067759 -0.000154688 23 1 -0.000313121 0.000067771 -0.000154671 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474048 RMS 0.003664635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271102 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # OF POINTS ALONG THE PATH = 30 # 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 0.646237 -0.729135 1.442090 2 6 0 1.180012 -1.406253 0.408032 3 6 0 1.180090 1.406269 0.407929 4 6 0 0.646281 0.729256 1.442038 5 6 0 -0.731786 -0.673812 -1.101763 6 1 0 -0.227829 -1.449875 -1.634996 7 6 0 -0.731785 0.673782 -1.101785 8 1 0 -0.227824 1.449827 -1.635041 9 1 0 1.026791 2.476436 0.282628 10 1 0 1.026648 -2.476419 0.282804 11 6 0 2.131445 0.771852 -0.567092 12 1 0 1.966110 1.152790 -1.592438 13 1 0 3.150130 1.124917 -0.286622 14 6 0 2.131417 -0.771959 -0.567020 15 1 0 1.966100 -1.152985 -1.592337 16 1 0 3.150081 -1.125036 -0.286486 17 8 0 -1.727371 -1.167538 -0.242445 18 8 0 -1.727367 1.167537 -0.242482 19 6 0 -2.382192 0.000010 0.332597 20 1 0 -3.430452 0.000007 0.007994 21 1 0 -2.204359 0.000027 1.415251 22 1 0 0.088212 1.229370 2.229866 23 1 0 0.088133 -1.229160 2.229950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.431961 2.812521 0.000000 4 C 1.458391 2.431961 1.346358 0.000000 5 C 2.893648 2.543801 3.203307 3.215368 0.000000 6 H 3.279012 2.481508 3.783297 3.870507 1.067982 7 C 3.215342 3.203289 2.543824 2.893645 1.347594 8 H 3.870477 3.783297 2.481501 3.278979 2.246821 9 H 3.429994 3.887733 1.088328 2.131117 3.864349 10 H 2.131117 1.088328 3.887733 3.429993 2.873762 11 C 2.914724 2.569091 1.502740 2.498825 3.251755 12 H 3.806845 3.341935 2.164151 3.336072 3.294826 13 H 3.563065 3.281879 2.107752 3.068236 4.355359 14 C 2.498823 1.502740 2.569091 2.914720 2.914364 15 H 3.336081 2.164152 3.341954 3.806860 2.783677 16 H 3.068216 2.107750 3.281856 3.563034 3.992138 17 O 2.943446 2.988809 3.937105 3.474124 1.404771 18 O 3.474067 3.937056 2.988868 2.943451 2.262766 19 C 3.306661 3.830478 3.830547 3.306706 2.288070 20 H 4.382656 4.836732 4.836798 4.382698 2.994727 21 H 2.942498 3.800800 3.800882 2.942557 2.992973 22 H 2.183512 3.384910 2.131418 1.087303 3.923551 23 H 1.087303 2.131418 3.384910 2.183512 3.475772 6 7 8 9 10 6 H 0.000000 7 C 2.246821 0.000000 8 H 2.899702 1.067982 0.000000 9 H 4.546127 2.873804 2.511063 0.000000 10 H 2.511068 3.864316 4.546123 4.952855 0.000000 11 C 3.412135 2.914378 2.676997 2.201792 3.534708 12 H 3.404268 2.783671 2.214360 2.479966 4.191691 13 H 4.456262 3.992152 3.651626 2.580546 4.219365 14 C 2.676973 3.251779 3.412187 3.534710 2.201794 15 H 2.214337 3.294890 3.404373 4.191717 2.479959 16 H 3.651612 4.355380 4.456317 4.219343 2.580560 17 O 2.065803 2.262767 3.322433 4.597788 3.094136 18 O 3.322432 1.404770 2.065802 3.094243 4.597710 19 C 3.258047 2.288070 3.258047 4.213828 4.213712 20 H 3.880512 2.994727 3.880512 5.106382 5.106265 21 H 3.913170 2.992973 3.913169 4.225608 4.225474 22 H 4.713322 3.475770 3.884069 2.495564 4.290057 23 H 3.884116 3.923508 4.713274 4.290056 2.495565 11 12 13 14 15 11 C 0.000000 12 H 1.106248 0.000000 13 H 1.114019 1.762906 0.000000 14 C 1.543811 2.187114 2.171299 0.000000 15 H 2.187113 2.305775 2.880219 1.106248 0.000000 16 H 2.171300 2.880241 2.249954 1.114019 1.762906 17 O 4.330945 4.565983 5.389556 3.892567 3.932448 18 O 3.892604 3.932476 4.877882 4.330956 4.566030 19 C 4.666701 4.893096 5.679387 4.666681 4.893098 20 H 5.644570 5.745709 6.682536 5.644551 5.745713 21 H 4.829554 5.269522 5.729947 4.829525 5.269511 22 H 3.493865 4.259387 3.964715 4.000323 4.879684 23 H 4.000326 4.879665 4.609841 3.493863 4.259394 16 17 18 19 20 16 H 0.000000 17 O 4.877836 0.000000 18 O 5.389557 2.335075 0.000000 19 C 5.679351 1.456925 1.456925 0.000000 20 H 6.682503 2.079991 2.079992 1.097368 0.000000 21 H 5.729895 2.082950 2.082949 1.097161 1.866461 22 H 4.609805 3.892793 3.068005 3.348709 4.339245 23 H 3.964696 3.067994 3.892700 3.348628 4.339168 21 22 23 21 H 0.000000 22 H 2.725943 0.000000 23 H 2.725831 2.458531 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): 1.8759200 1.0261420 0.9519266 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 378.0691397977 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.360628294658E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 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=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 0.000568116 -0.000356015 0.000363875 2 6 0.010451482 -0.002208411 0.007500210 3 6 0.010451198 0.002208343 0.007499655 4 6 0.000567924 0.000356050 0.000363684 5 6 -0.010133247 0.000169822 -0.009293011 6 1 -0.000562988 -0.000029253 -0.000409498 7 6 -0.010132968 -0.000169984 -0.009292600 8 1 -0.000562975 0.000029249 -0.000409480 9 1 0.001518451 0.000296920 0.001028654 10 1 0.001518468 -0.000296938 0.001028709 11 6 0.002362591 0.000061469 0.001345674 12 1 -0.000660771 -0.000081982 0.000242239 13 1 0.000398619 -0.000010631 -0.000798030 14 6 0.002362807 -0.000061456 0.001345732 15 1 -0.000660752 0.000082020 0.000242211 16 1 0.000398677 0.000010569 -0.000798028 17 8 -0.002922383 -0.000002757 -0.000380874 18 8 -0.002922347 0.000002908 -0.000380640 19 6 -0.001426822 0.000000063 0.000798846 20 1 -0.000167929 0.000000013 0.000211069 21 1 0.000028760 -0.000000007 0.000037373 22 1 -0.000236972 -0.000049125 -0.000122894 23 1 -0.000236940 0.000049134 -0.000122878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451482 RMS 0.003330879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387134 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 31 # 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 0.647058 -0.729555 1.442635 2 6 0 1.193907 -1.408986 0.417941 3 6 0 1.193984 1.409002 0.417838 4 6 0 0.647102 0.729676 1.442583 5 6 0 -0.745259 -0.673561 -1.113993 6 1 0 -0.237228 -1.450324 -1.642010 7 6 0 -0.745257 0.673530 -1.114015 8 1 0 -0.237222 1.450275 -1.642054 9 1 0 1.051103 2.481359 0.299070 10 1 0 1.050961 -2.481342 0.299246 11 6 0 2.134701 0.771891 -0.565254 12 1 0 1.955659 1.151632 -1.589017 13 1 0 3.157028 1.125034 -0.299053 14 6 0 2.134674 -0.771998 -0.565183 15 1 0 1.955649 -1.151827 -1.588916 16 1 0 3.156979 -1.125154 -0.298917 17 8 0 -1.730457 -1.167533 -0.242953 18 8 0 -1.730453 1.167532 -0.242989 19 6 0 -2.384116 0.000010 0.333690 20 1 0 -3.433222 0.000007 0.011606 21 1 0 -2.203665 0.000027 1.415846 22 1 0 0.084747 1.228722 2.228165 23 1 0 0.084669 -1.228511 2.228248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.433673 2.817987 0.000000 4 C 1.459232 2.433673 1.345610 0.000000 5 C 2.911705 2.578378 3.231754 3.231691 0.000000 6 H 3.288845 2.508636 3.803562 3.879324 1.067829 7 C 3.231664 3.231736 2.578400 2.911702 1.347091 8 H 3.879294 3.803562 2.508627 3.288812 2.246693 9 H 3.432341 3.894779 1.088334 2.130547 3.895790 10 H 2.130548 1.088334 3.894778 3.432341 2.914056 11 C 2.915312 2.570601 1.502441 2.499229 3.268733 12 H 3.800291 3.341393 2.161909 3.328809 3.294227 13 H 3.573923 3.284689 2.109054 3.080476 4.373432 14 C 2.499227 1.502441 2.570600 2.915308 2.933410 15 H 3.328818 2.161911 3.341413 3.800308 2.783738 16 H 3.080456 2.109052 3.284666 3.573892 4.011950 17 O 2.947136 3.007820 3.953167 3.477531 1.404755 18 O 3.477475 3.953119 3.007878 2.947141 2.262494 19 C 3.309085 3.846376 3.846445 3.309130 2.288085 20 H 4.385065 4.853936 4.854002 4.385107 2.990956 21 H 2.942725 3.811118 3.811201 2.942784 2.996791 22 H 2.183598 3.385948 2.130773 1.087395 3.934159 23 H 1.087395 2.130773 3.385948 2.183598 3.488169 6 7 8 9 10 6 H 0.000000 7 C 2.246693 0.000000 8 H 2.900599 1.067829 0.000000 9 H 4.570089 2.914097 2.547720 0.000000 10 H 2.547725 3.895757 4.570085 4.962701 0.000000 11 C 3.423987 2.933423 2.691789 2.200800 3.536295 12 H 3.403194 2.783730 2.213759 2.480175 4.193151 13 H 4.467322 4.011963 3.664747 2.575323 4.218937 14 C 2.691765 3.268756 3.424039 3.536296 2.200802 15 H 2.213736 3.294291 3.403299 4.193177 2.480167 16 H 3.664734 4.373453 4.467377 4.218914 2.575337 17 O 2.065688 2.262494 3.322673 4.620095 3.123517 18 O 3.322672 1.404754 2.065687 3.123623 4.620018 19 C 3.258218 2.288086 3.258218 4.237808 4.237694 20 H 3.879728 2.990955 3.879728 5.133120 5.133004 21 H 3.914189 2.996791 3.914189 4.242371 4.242238 22 H 4.717966 3.488167 3.889903 2.494865 4.291721 23 H 3.889951 3.934115 4.717919 4.291720 2.494866 11 12 13 14 15 11 C 0.000000 12 H 1.106503 0.000000 13 H 1.113878 1.762952 0.000000 14 C 1.543889 2.186466 2.171351 0.000000 15 H 2.186466 2.303459 2.879436 1.106503 0.000000 16 H 2.171351 2.879458 2.250188 1.113878 1.762953 17 O 4.336438 4.558274 5.398751 3.898656 3.924187 18 O 3.898692 3.924215 4.887986 4.336449 4.558321 19 C 4.671574 4.884330 5.689491 4.671555 4.884332 20 H 5.650694 5.738316 6.692801 5.650676 5.738321 21 H 4.831351 5.258837 5.739647 4.831323 5.258827 22 H 3.494881 4.251721 3.979508 4.000984 4.872103 23 H 4.000987 4.872084 4.622317 3.494879 4.251728 16 17 18 19 20 16 H 0.000000 17 O 4.887940 0.000000 18 O 5.398752 2.335065 0.000000 19 C 5.689457 1.457032 1.457032 0.000000 20 H 6.692770 2.080230 2.080231 1.097435 0.000000 21 H 5.739595 2.082963 2.082963 1.097099 1.866468 22 H 4.622281 3.891455 3.066806 3.345751 4.335779 23 H 3.979490 3.066795 3.891363 3.345671 4.335703 21 22 23 21 H 0.000000 22 H 2.721467 0.000000 23 H 2.721355 2.457233 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): 1.8691436 1.0197108 0.9472846 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 377.5995385437 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.381674701523E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9990 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=1.18D-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=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.000632370 -0.000263627 0.000381615 2 6 0.009478668 -0.001733070 0.006741557 3 6 0.009478416 0.001733024 0.006741105 4 6 0.000632186 0.000263669 0.000381460 5 6 -0.009224192 0.000115653 -0.008245320 6 1 -0.000581001 -0.000019878 -0.000442349 7 6 -0.009223979 -0.000115787 -0.008245006 8 1 -0.000580989 0.000019873 -0.000442332 9 1 0.001421729 0.000240755 0.000965537 10 1 0.001421750 -0.000240771 0.000965588 11 6 0.002351152 0.000042594 0.001271380 12 1 -0.000588674 -0.000076790 0.000240506 13 1 0.000356992 0.000000131 -0.000721808 14 6 0.002351358 -0.000042600 0.001271424 15 1 -0.000588654 0.000076824 0.000240480 16 1 0.000357044 -0.000000188 -0.000721804 17 8 -0.002954009 0.000031222 -0.000605033 18 8 -0.002953956 -0.000031096 -0.000604812 19 6 -0.001329458 0.000000052 0.000763617 20 1 -0.000163210 0.000000012 0.000224343 21 1 0.000053097 -0.000000007 0.000031748 22 1 -0.000173335 -0.000034540 -0.000095956 23 1 -0.000173305 0.000034546 -0.000095941 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478668 RMS 0.003017275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593107 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09368 # OF POINTS ALONG THE PATH = 32 # 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 0.648069 -0.729888 1.443269 2 6 0 1.207770 -1.411327 0.427730 3 6 0 1.207847 1.411343 0.427625 4 6 0 0.648112 0.730010 1.443217 5 6 0 -0.758745 -0.673368 -1.125927 6 1 0 -0.247767 -1.450630 -1.650102 7 6 0 -0.758743 0.673337 -1.125949 8 1 0 -0.247761 1.450581 -1.650146 9 1 0 1.075989 2.485889 0.315928 10 1 0 1.075847 -2.485872 0.316106 11 6 0 2.138248 0.771907 -0.563343 12 1 0 1.945462 1.150474 -1.585320 13 1 0 3.163900 1.125315 -0.311345 14 6 0 2.138221 -0.772015 -0.563272 15 1 0 1.945452 -1.150668 -1.585220 16 1 0 3.163853 -1.125436 -0.311209 17 8 0 -1.733887 -1.167498 -0.243754 18 8 0 -1.733882 1.167497 -0.243791 19 6 0 -2.386085 0.000010 0.334841 20 1 0 -3.436189 0.000007 0.015815 21 1 0 -2.202463 0.000027 1.416408 22 1 0 0.082000 1.228231 2.226726 23 1 0 0.081922 -1.228021 2.226810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.435109 2.822671 0.000000 4 C 1.459898 2.435109 1.344970 0.000000 5 C 2.929691 2.612588 3.259913 3.247955 0.000000 6 H 3.300141 2.537226 3.824481 3.889268 1.067705 7 C 3.247928 3.259895 2.612609 2.929687 1.346704 8 H 3.889238 3.824481 2.537217 3.300107 2.246568 9 H 3.434419 3.901046 1.088352 2.130016 3.927607 10 H 2.130017 1.088352 3.901045 3.434419 2.954718 11 C 2.915908 2.571873 1.502180 2.499708 3.286015 12 H 3.793592 3.340566 2.159647 3.321436 3.293960 13 H 3.584670 3.287436 2.110458 3.092562 4.391577 14 C 2.499707 1.502180 2.571872 2.915904 2.952749 15 H 3.321446 2.159649 3.340585 3.793609 2.784143 16 H 3.092543 2.110456 3.287413 3.584639 4.031737 17 O 2.951484 3.027158 3.969253 3.481425 1.404740 18 O 3.481369 3.969205 3.027215 2.951489 2.262264 19 C 3.311714 3.862161 3.862229 3.311759 2.288125 20 H 4.387657 4.871129 4.871194 4.387699 2.987594 21 H 2.942623 3.820876 3.820958 2.942681 3.000208 22 H 2.183683 3.386889 2.130217 1.087472 3.945024 23 H 1.087472 2.130217 3.386889 2.183683 3.500744 6 7 8 9 10 6 H 0.000000 7 C 2.246568 0.000000 8 H 2.901211 1.067705 0.000000 9 H 4.594973 2.954758 2.586431 0.000000 10 H 2.586436 3.927575 4.594970 4.971761 0.000000 11 C 3.437118 2.952762 2.708280 2.199828 3.537691 12 H 3.402967 2.784135 2.214609 2.480738 4.194599 13 H 4.479646 4.031749 3.679351 2.569826 4.218333 14 C 2.708257 3.286039 3.437170 3.537692 2.199830 15 H 2.214587 3.294025 3.403072 4.194625 2.480730 16 H 3.679338 4.391599 4.479702 4.218310 2.569840 17 O 2.065558 2.262265 3.322777 4.642831 3.153753 18 O 3.322776 1.404739 2.065557 3.153857 4.642755 19 C 3.258337 2.288125 3.258337 4.262148 4.262034 20 H 3.878874 2.987594 3.878874 5.160371 5.160256 21 H 3.915192 3.000208 3.915191 4.258968 4.258835 22 H 4.723858 3.500740 3.897219 2.494166 4.293340 23 H 3.897267 3.944980 4.723811 4.293339 2.494167 11 12 13 14 15 11 C 0.000000 12 H 1.106759 0.000000 13 H 1.113715 1.763020 0.000000 14 C 1.543922 2.185795 2.171485 0.000000 15 H 2.185795 2.301142 2.878797 1.106759 0.000000 16 H 2.171485 2.878819 2.250751 1.113716 1.763020 17 O 4.342448 4.550867 5.408315 3.905345 3.916293 18 O 3.905381 3.916320 4.898430 4.342460 4.550915 19 C 4.676767 4.875744 5.699667 4.676748 4.875747 20 H 5.657350 5.731437 6.703323 5.657333 5.731443 21 H 4.832907 5.247778 5.748848 4.832879 5.247768 22 H 3.495836 4.243846 3.993808 4.001639 4.864416 23 H 4.001643 4.864396 4.634545 3.495835 4.243854 16 17 18 19 20 16 H 0.000000 17 O 4.898384 0.000000 18 O 5.408317 2.334995 0.000000 19 C 5.699633 1.457124 1.457124 0.000000 20 H 6.703292 2.080452 2.080452 1.097496 0.000000 21 H 5.748797 2.082983 2.082982 1.097044 1.866479 22 H 4.634510 3.891045 3.066687 3.343531 4.332934 23 H 3.993790 3.066678 3.890954 3.343451 4.332858 21 22 23 21 H 0.000000 22 H 2.717328 0.000000 23 H 2.717217 2.456252 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): 1.8626508 1.0131257 0.9425428 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 377.1261415731 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.400772528109E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.18D-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=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.000710044 -0.000196201 0.000397487 2 6 0.008560989 -0.001337853 0.006032856 3 6 0.008560762 0.001337822 0.006032486 4 6 0.000709872 0.000196246 0.000397361 5 6 -0.008364984 0.000078774 -0.007280020 6 1 -0.000580790 -0.000013525 -0.000452723 7 6 -0.008364825 -0.000078884 -0.007279785 8 1 -0.000580779 0.000013519 -0.000452708 9 1 0.001310756 0.000188195 0.000892154 10 1 0.001310779 -0.000188209 0.000892200 11 6 0.002308567 0.000028713 0.001195922 12 1 -0.000515240 -0.000069970 0.000235930 13 1 0.000317940 0.000006491 -0.000643496 14 6 0.002308761 -0.000028731 0.001195955 15 1 -0.000515220 0.000069999 0.000235906 16 1 0.000317987 -0.000006542 -0.000643491 17 8 -0.002971693 0.000049088 -0.000800480 18 8 -0.002971627 -0.000048985 -0.000800272 19 6 -0.001229237 0.000000044 0.000729111 20 1 -0.000157353 0.000000011 0.000236201 21 1 0.000076327 -0.000000006 0.000025963 22 1 -0.000120532 -0.000023553 -0.000073286 23 1 -0.000120503 0.000023558 -0.000073272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560989 RMS 0.002726149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845981 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35153 # OF POINTS ALONG THE PATH = 33 # 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 0.649324 -0.730151 1.444002 2 6 0 1.221597 -1.413308 0.437392 3 6 0 1.221674 1.413324 0.437288 4 6 0 0.649367 0.730272 1.443950 5 6 0 -0.772250 -0.673218 -1.137565 6 1 0 -0.259297 -1.450831 -1.659081 7 6 0 -0.772248 0.673187 -1.137586 8 1 0 -0.259292 1.450783 -1.659125 9 1 0 1.101194 2.489978 0.333027 10 1 0 1.101052 -2.489962 0.333205 11 6 0 2.142082 0.771906 -0.561353 12 1 0 1.935644 1.149342 -1.581353 13 1 0 3.170746 1.125717 -0.323374 14 6 0 2.142055 -0.772013 -0.561281 15 1 0 1.935635 -1.149536 -1.581253 16 1 0 3.170700 -1.125839 -0.323238 17 8 0 -1.737694 -1.167444 -0.244871 18 8 0 -1.737689 1.167443 -0.244907 19 6 0 -2.388092 0.000010 0.336057 20 1 0 -3.439359 0.000007 0.020691 21 1 0 -2.200679 0.000027 1.416928 22 1 0 0.079946 1.227872 2.225542 23 1 0 0.079869 -1.227662 2.225627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.436297 2.826632 0.000000 4 C 1.460423 2.436297 1.344419 0.000000 5 C 2.947644 2.646441 3.287788 3.264200 0.000000 6 H 3.312717 2.567032 3.845962 3.900216 1.067605 7 C 3.264173 3.287771 2.646461 2.947639 1.346406 8 H 3.900186 3.845963 2.567023 3.312683 2.246449 9 H 3.436231 3.906537 1.088380 2.129521 3.959576 10 H 2.129522 1.088380 3.906536 3.436231 2.995494 11 C 2.916496 2.572925 1.501949 2.500234 3.303595 12 H 3.786804 3.339516 2.157394 3.313998 3.294141 13 H 3.595196 3.290075 2.111920 3.104378 4.409795 14 C 2.500232 1.501949 2.572924 2.916493 2.972379 15 H 3.314008 2.157396 3.339536 3.786822 2.785028 16 H 3.104359 2.111918 3.290053 3.595166 4.051524 17 O 2.956581 3.046857 3.985419 3.485901 1.404721 18 O 3.485845 3.985371 3.046913 2.956585 2.262067 19 C 3.314600 3.877834 3.877901 3.314645 2.288175 20 H 4.390476 4.888314 4.888379 4.390517 2.984671 21 H 2.942178 3.830010 3.830092 2.942236 3.003182 22 H 2.183770 3.387725 2.129739 1.087535 3.956119 23 H 1.087535 2.129739 3.387725 2.183770 3.513484 6 7 8 9 10 6 H 0.000000 7 C 2.246448 0.000000 8 H 2.901614 1.067605 0.000000 9 H 4.620542 2.995533 2.626693 0.000000 10 H 2.626699 3.959545 4.620539 4.979940 0.000000 11 C 3.451404 2.972391 2.726275 2.198894 3.538892 12 H 3.403632 2.785019 2.216903 2.481625 4.196023 13 H 4.493096 4.051534 3.695275 2.564200 4.217566 14 C 2.726252 3.303618 3.451456 3.538893 2.198896 15 H 2.216882 3.294206 3.403737 4.196049 2.481617 16 H 3.695264 4.409818 4.493151 4.217543 2.564214 17 O 2.065419 2.262067 3.322784 4.665832 3.184605 18 O 3.322784 1.404721 2.065418 3.184708 4.665756 19 C 3.258418 2.288175 3.258417 4.286615 4.286502 20 H 3.878062 2.984671 3.878062 5.187883 5.187769 21 H 3.916093 3.003182 3.916092 4.275168 4.275036 22 H 4.730839 3.513480 3.905817 2.493486 4.294868 23 H 3.905866 3.956075 4.730791 4.294867 2.493487 11 12 13 14 15 11 C 0.000000 12 H 1.107012 0.000000 13 H 1.113538 1.763107 0.000000 14 C 1.543919 2.185122 2.171678 0.000000 15 H 2.185121 2.298878 2.878286 1.107012 0.000000 16 H 2.171678 2.878309 2.251555 1.113538 1.763107 17 O 4.349011 4.543907 5.418259 3.912663 3.908911 18 O 3.912699 3.908938 4.909240 4.349023 4.543955 19 C 4.682270 4.867455 5.709882 4.682251 4.867459 20 H 5.664547 5.725223 6.714097 5.664530 5.725229 21 H 4.834146 5.236390 5.757433 4.834118 5.236380 22 H 3.496726 4.235828 4.007550 4.002277 4.856680 23 H 4.002280 4.856660 4.646431 3.496725 4.235836 16 17 18 19 20 16 H 0.000000 17 O 4.909196 0.000000 18 O 5.418262 2.334887 0.000000 19 C 5.709849 1.457204 1.457204 0.000000 20 H 6.714067 2.080656 2.080656 1.097551 0.000000 21 H 5.757383 2.083007 2.083007 1.096998 1.866496 22 H 4.646396 3.891567 3.067666 3.342007 4.330650 23 H 4.007533 3.067657 3.891476 3.341928 4.330575 21 22 23 21 H 0.000000 22 H 2.713432 0.000000 23 H 2.713321 2.455534 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): 1.8564343 1.0063870 0.9376904 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 376.6489726832 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.418036428890E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.18D-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=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 0.000796745 -0.000146959 0.000413348 2 6 0.007700046 -0.001016501 0.005373958 3 6 0.007699843 0.001016481 0.005373657 4 6 0.000796584 0.000147000 0.000413243 5 6 -0.007561005 0.000053538 -0.006402033 6 1 -0.000567438 -0.000009171 -0.000447018 7 6 -0.007560886 -0.000053628 -0.006401857 8 1 -0.000567429 0.000009165 -0.000447006 9 1 0.001192123 0.000141300 0.000812950 10 1 0.001192148 -0.000141311 0.000812992 11 6 0.002244036 0.000019397 0.001124374 12 1 -0.000443002 -0.000062471 0.000228858 13 1 0.000282305 0.000009729 -0.000565721 14 6 0.002244217 -0.000019423 0.001124401 15 1 -0.000442982 0.000062496 0.000228836 16 1 0.000282348 -0.000009774 -0.000565715 17 8 -0.002976088 0.000055271 -0.000965702 18 8 -0.002976014 -0.000055188 -0.000965511 19 6 -0.001129383 0.000000039 0.000695705 20 1 -0.000150494 0.000000011 0.000246314 21 1 0.000097582 -0.000000006 0.000020059 22 1 -0.000076640 -0.000015610 -0.000054072 23 1 -0.000076614 0.000015614 -0.000054059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700046 RMS 0.002458276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114222 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # OF POINTS ALONG THE PATH = 34 # 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 0.650882 -0.730357 1.444851 2 6 0 1.235374 -1.414961 0.446917 3 6 0 1.235451 1.414977 0.446812 4 6 0 0.650925 0.730479 1.444799 5 6 0 -0.785777 -0.673102 -1.148909 6 1 0 -0.271694 -1.450956 -1.668785 7 6 0 -0.785775 0.673071 -1.148930 8 1 0 -0.271688 1.450907 -1.668829 9 1 0 1.126478 2.493603 0.350197 10 1 0 1.126337 -2.493587 0.350376 11 6 0 2.146203 0.771890 -0.559272 12 1 0 1.926328 1.148253 -1.577125 13 1 0 3.177572 1.126202 -0.335020 14 6 0 2.146176 -0.771998 -0.559200 15 1 0 1.926320 -1.148447 -1.577025 16 1 0 3.177526 -1.126325 -0.334884 17 8 0 -1.741916 -1.167380 -0.246324 18 8 0 -1.741911 1.167380 -0.246360 19 6 0 -2.390135 0.000010 0.337345 20 1 0 -3.442738 0.000008 0.026301 21 1 0 -2.198248 0.000027 1.417395 22 1 0 0.078577 1.227617 2.224617 23 1 0 0.078500 -1.227407 2.224701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.437266 2.829939 0.000000 4 C 1.460836 2.437265 1.343945 0.000000 5 C 2.965613 2.679938 3.315383 3.280469 0.000000 6 H 3.326431 2.597835 3.867921 3.912069 1.067524 7 C 3.280442 3.315366 2.679957 2.965608 1.346174 8 H 3.912040 3.867922 2.597825 3.326396 2.246335 9 H 3.437787 3.911277 1.088413 2.129064 3.991499 10 H 2.129064 1.088413 3.911277 3.437787 3.036149 11 C 2.917060 2.573780 1.501744 2.500774 3.321473 12 H 3.779984 3.338298 2.155174 3.306541 3.294878 13 H 3.605401 3.292578 2.113407 3.115814 4.428098 14 C 2.500772 1.501744 2.573779 2.917057 2.992305 15 H 3.306551 2.155175 3.338317 3.780002 2.786522 16 H 3.115795 2.113405 3.292556 3.605372 4.071342 17 O 2.962523 3.066942 4.001715 3.491053 1.404697 18 O 3.490997 4.001668 3.066998 2.962527 2.261894 19 C 3.317799 3.893388 3.893454 3.317843 2.288230 20 H 4.393568 4.905485 4.905550 4.393609 2.982220 21 H 2.941387 3.838461 3.838542 2.941444 3.005677 22 H 2.183857 3.388454 2.129331 1.087587 3.967433 23 H 1.087587 2.129331 3.388454 2.183857 3.526397 6 7 8 9 10 6 H 0.000000 7 C 2.246334 0.000000 8 H 2.901863 1.067524 0.000000 9 H 4.646581 3.036187 2.668061 0.000000 10 H 2.668067 3.991468 4.646579 4.987191 0.000000 11 C 3.466741 2.992316 2.745611 2.198014 3.539905 12 H 3.405230 2.786512 2.220650 2.482800 4.197410 13 H 4.507561 4.071351 3.712395 2.558573 4.216658 14 C 2.745589 3.321497 3.466793 3.539906 2.198016 15 H 2.220630 3.294943 3.405336 4.197435 2.482791 16 H 3.712385 4.428121 4.507618 4.216635 2.558587 17 O 2.065275 2.261894 3.322728 4.688957 3.215859 18 O 3.322727 1.404696 2.065275 3.215961 4.688883 19 C 3.258474 2.288230 3.258474 4.311002 4.310890 20 H 3.877387 2.982220 3.877387 5.215425 5.215313 21 H 3.916818 3.005677 3.916818 4.290762 4.290630 22 H 4.738778 3.526392 3.915541 2.492843 4.296271 23 H 3.915590 3.967389 4.738731 4.296271 2.492844 11 12 13 14 15 11 C 0.000000 12 H 1.107258 0.000000 13 H 1.113350 1.763213 0.000000 14 C 1.543887 2.184460 2.171910 0.000000 15 H 2.184460 2.296700 2.877887 1.107258 0.000000 16 H 2.171911 2.877910 2.252527 1.113350 1.763214 17 O 4.356165 4.537533 5.428605 3.920648 3.902189 18 O 3.920683 3.902215 4.920454 4.356177 4.537581 19 C 4.688079 4.859579 5.720117 4.688060 4.859583 20 H 5.672297 5.719818 6.725130 5.672280 5.719824 21 H 4.835001 5.224720 5.765299 4.834974 5.224711 22 H 3.497542 4.227732 4.020671 4.002882 4.848950 23 H 4.002885 4.848929 4.657885 3.497540 4.227741 16 17 18 19 20 16 H 0.000000 17 O 4.920411 0.000000 18 O 5.428608 2.334760 0.000000 19 C 5.720085 1.457277 1.457278 0.000000 20 H 6.725101 2.080845 2.080845 1.097598 0.000000 21 H 5.765249 2.083036 2.083035 1.096963 1.866520 22 H 4.657851 3.893039 3.069777 3.341160 4.328888 23 H 4.020654 3.069769 3.892948 3.341081 4.328813 21 22 23 21 H 0.000000 22 H 2.709708 0.000000 23 H 2.709597 2.455024 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): 1.8504823 0.9994941 0.9327159 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 376.1677500801 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.433591793280E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 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=1.18D-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=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 0.000887624 -0.000110970 0.000430383 2 6 0.006895887 -0.000760516 0.004763665 3 6 0.006895699 0.000760503 0.004763417 4 6 0.000887478 0.000111007 0.000430297 5 6 -0.006815119 0.000036233 -0.005611822 6 1 -0.000544889 -0.000006136 -0.000430192 7 6 -0.006815035 -0.000036306 -0.005611694 8 1 -0.000544881 0.000006131 -0.000430181 9 1 0.001071022 0.000101183 0.000731373 10 1 0.001071047 -0.000101191 0.000731410 11 6 0.002164778 0.000013717 0.001059301 12 1 -0.000373731 -0.000054963 0.000219599 13 1 0.000250459 0.000010922 -0.000490332 14 6 0.002164944 -0.000013745 0.001059324 15 1 -0.000373712 0.000054984 0.000219579 16 1 0.000250497 -0.000010961 -0.000490325 17 8 -0.002966724 0.000053830 -0.001100278 18 8 -0.002966645 -0.000053765 -0.001100102 19 6 -0.001032378 0.000000035 0.000663197 20 1 -0.000142710 0.000000010 0.000254345 21 1 0.000116194 -0.000000005 0.000014016 22 1 -0.000039916 -0.000010100 -0.000037496 23 1 -0.000039891 0.000010102 -0.000037484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895887 RMS 0.002213546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374392 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # OF POINTS ALONG THE PATH = 35 # 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 0.652805 -0.730517 1.445836 2 6 0 1.249078 -1.416324 0.456284 3 6 0 1.249155 1.416340 0.456178 4 6 0 0.652848 0.730639 1.445783 5 6 0 -0.799328 -0.673012 -1.159966 6 1 0 -0.284848 -1.451024 -1.679074 7 6 0 -0.799325 0.672981 -1.159987 8 1 0 -0.284842 1.450975 -1.679117 9 1 0 1.151618 2.496759 0.367274 10 1 0 1.151477 -2.496743 0.367454 11 6 0 2.150615 0.771865 -0.557084 12 1 0 1.917634 1.147218 -1.572649 13 1 0 3.184391 1.126742 -0.346162 14 6 0 2.150589 -0.771972 -0.557013 15 1 0 1.917626 -1.147411 -1.572550 16 1 0 3.184346 -1.126865 -0.346025 17 8 0 -1.746587 -1.167315 -0.248129 18 8 0 -1.746582 1.167315 -0.248165 19 6 0 -2.392208 0.000010 0.338710 20 1 0 -3.446328 0.000008 0.032708 21 1 0 -2.195110 0.000027 1.417798 22 1 0 0.077905 1.227442 2.223963 23 1 0 0.077829 -1.227232 2.224048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438043 2.832664 0.000000 4 C 1.461156 2.438042 1.343535 0.000000 5 C 2.983656 2.713069 3.342693 3.296814 0.000000 6 H 3.341165 2.629427 3.890275 3.924749 1.067457 7 C 3.296787 3.342676 2.713087 2.983650 1.345993 8 H 3.924720 3.890277 2.629417 3.341130 2.246227 9 H 3.439102 3.915308 1.088449 2.128646 4.023195 10 H 2.128646 1.088450 3.915307 3.439102 3.076466 11 C 2.917581 2.574462 1.501560 2.501297 3.339656 12 H 3.773187 3.336958 2.153005 3.299115 3.296275 13 H 3.615189 3.294926 2.114889 3.126767 4.446505 14 C 2.501296 1.501560 2.574461 2.917578 3.012533 15 H 3.299126 2.153007 3.336977 3.773205 2.788749 16 H 3.126749 2.114887 3.294904 3.615160 4.091227 17 O 2.969409 3.087428 4.018182 3.496978 1.404664 18 O 3.496922 4.018136 3.087483 2.969412 2.261742 19 C 3.321371 3.908810 3.908876 3.321415 2.288287 20 H 4.396986 4.922626 4.922690 4.397027 2.980274 21 H 2.940255 3.846166 3.846247 2.940313 3.007666 22 H 2.183941 3.389076 2.128983 1.087628 3.978975 23 H 1.087628 2.128983 3.389076 2.183941 3.539507 6 7 8 9 10 6 H 0.000000 7 C 2.246227 0.000000 8 H 2.901999 1.067457 0.000000 9 H 4.672896 3.076502 2.710128 0.000000 10 H 2.710135 4.023165 4.672895 4.993502 0.000000 11 C 3.483041 3.012544 2.766153 2.197201 3.540741 12 H 3.407802 2.788738 2.225871 2.484218 4.198744 13 H 4.522958 4.091235 3.730613 2.553058 4.215641 14 C 2.766132 3.339680 3.483093 3.540742 2.197202 15 H 2.225852 3.296341 3.407907 4.198769 2.484209 16 H 3.730604 4.446529 4.523014 4.215618 2.553071 17 O 2.065133 2.261742 3.322630 4.712085 3.247321 18 O 3.322629 1.404664 2.065132 3.247421 4.712012 19 C 3.258515 2.288287 3.258515 4.335121 4.335010 20 H 3.876937 2.980274 3.876937 5.242786 5.242674 21 H 3.917303 3.007666 3.917303 4.305561 4.305430 22 H 4.747575 3.539502 3.926269 2.492252 4.297527 23 H 3.926318 3.978932 4.747528 4.297527 2.492252 11 12 13 14 15 11 C 0.000000 12 H 1.107494 0.000000 13 H 1.113157 1.763339 0.000000 14 C 1.543837 2.183822 2.172169 0.000000 15 H 2.183821 2.294630 2.877585 1.107494 0.000000 16 H 2.172169 2.877607 2.253607 1.113157 1.763339 17 O 4.363950 4.531879 5.439379 3.929336 3.896273 18 O 3.929371 3.896298 4.932113 4.363962 4.531928 19 C 4.694194 4.852229 5.730361 4.694176 4.852233 20 H 5.680615 5.715361 6.736431 5.680599 5.715367 21 H 4.835414 5.212819 5.772354 4.835386 5.212811 22 H 3.498271 4.219633 4.033104 4.003436 4.841282 23 H 4.003439 4.841260 4.668821 3.498270 4.219642 16 17 18 19 20 16 H 0.000000 17 O 4.932070 0.000000 18 O 5.439383 2.334631 0.000000 19 C 5.730329 1.457346 1.457346 0.000000 20 H 6.736402 2.081017 2.081017 1.097636 0.000000 21 H 5.772305 2.083069 2.083068 1.096940 1.866553 22 H 4.668787 3.895494 3.073074 3.340992 4.327634 23 H 4.033087 3.073067 3.895403 3.340914 4.327559 21 22 23 21 H 0.000000 22 H 2.706114 0.000000 23 H 2.706004 2.454674 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): 1.8447805 0.9924459 0.9276079 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 375.6820187556 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.447569648521E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9988 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=1.18D-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=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-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 0.000977737 -0.000084545 0.000449323 2 6 0.006148127 -0.000560516 0.004200562 3 6 0.006147960 0.000560508 0.004200359 4 6 0.000977603 0.000084576 0.000449251 5 6 -0.006128394 0.000024381 -0.004906979 6 1 -0.000516141 -0.000003983 -0.000405988 7 6 -0.006128338 -0.000024440 -0.004906894 8 1 -0.000516135 0.000003977 -0.000405980 9 1 0.000951382 0.000068215 0.000650050 10 1 0.000951404 -0.000068221 0.000650081 11 6 0.002076189 0.000010627 0.001001227 12 1 -0.000308602 -0.000047845 0.000208460 13 1 0.000222516 0.000010876 -0.000418627 14 6 0.002076341 -0.000010658 0.001001252 15 1 -0.000308583 0.000047865 0.000208442 16 1 0.000222549 -0.000010910 -0.000418622 17 8 -0.002942638 0.000048088 -0.001204511 18 8 -0.002942561 -0.000048035 -0.001204354 19 6 -0.000940098 0.000000031 0.000630951 20 1 -0.000134044 0.000000010 0.000259976 21 1 0.000131669 -0.000000004 0.000007778 22 1 -0.000008982 -0.000006440 -0.000022884 23 1 -0.000008961 0.000006441 -0.000022874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148127 RMS 0.001991320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606559 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12508 # OF POINTS ALONG THE PATH = 36 # 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 0.655154 -0.730641 1.446981 2 6 0 1.262677 -1.417432 0.465466 3 6 0 1.262752 1.417448 0.465360 4 6 0 0.655197 0.730763 1.446928 5 6 0 -0.812904 -0.672942 -1.170742 6 1 0 -0.298657 -1.451051 -1.689821 7 6 0 -0.812901 0.672910 -1.170762 8 1 0 -0.298651 1.451002 -1.689864 9 1 0 1.176395 2.499455 0.384095 10 1 0 1.176256 -2.499440 0.384276 11 6 0 2.155326 0.771833 -0.554774 12 1 0 1.909681 1.146241 -1.567946 13 1 0 3.191220 1.127313 -0.356677 14 6 0 2.155300 -0.771941 -0.554703 15 1 0 1.909673 -1.146434 -1.567847 16 1 0 3.191176 -1.127438 -0.356540 17 8 0 -1.751738 -1.167255 -0.250301 18 8 0 -1.751733 1.167255 -0.250336 19 6 0 -2.394311 0.000010 0.340157 20 1 0 -3.450129 0.000008 0.039962 21 1 0 -2.191220 0.000027 1.418122 22 1 0 0.077960 1.227324 2.223607 23 1 0 0.077884 -1.227114 2.223693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438656 2.834880 0.000000 4 C 1.461404 2.438655 1.343182 0.000000 5 C 3.001833 2.745810 3.369704 3.313292 0.000000 6 H 3.356825 2.661608 3.912938 3.938190 1.067401 7 C 3.313265 3.369688 2.745828 3.001827 1.345852 8 H 3.938161 3.912940 2.661597 3.356790 2.246125 9 H 3.440195 3.918682 1.088486 2.128271 4.054495 10 H 2.128271 1.088486 3.918681 3.440195 3.116236 11 C 2.918042 2.574994 1.501392 2.501777 3.358151 12 H 3.766472 3.335536 2.150907 3.291781 3.298434 13 H 3.624473 3.297108 2.116343 3.137141 4.465044 14 C 2.501776 1.501392 2.574993 2.918039 3.033074 15 H 3.291792 2.150909 3.335555 3.766491 2.791830 16 H 3.137123 2.116341 3.297086 3.624444 4.111221 17 O 2.977336 3.108312 4.034849 3.503768 1.404623 18 O 3.503713 4.034804 3.108366 2.977338 2.261608 19 C 3.325380 3.924080 3.924146 3.325424 2.288347 20 H 4.400784 4.939709 4.939772 4.400824 2.978862 21 H 2.938802 3.853070 3.853150 2.938860 3.009130 22 H 2.184017 3.389594 2.128689 1.087661 3.990771 23 H 1.087661 2.128689 3.389595 2.184017 3.552857 6 7 8 9 10 6 H 0.000000 7 C 2.246125 0.000000 8 H 2.902052 1.067402 0.000000 9 H 4.699298 3.116271 2.752512 0.000000 10 H 2.752520 4.054466 4.699297 4.998895 0.000000 11 C 3.500225 3.033084 2.787777 2.196465 3.541415 12 H 3.411383 2.791818 2.232593 2.485831 4.200009 13 H 4.539215 4.111228 3.749848 2.547751 4.214549 14 C 2.787757 3.358175 3.500277 3.541416 2.196466 15 H 2.232575 3.298500 3.411489 4.200034 2.485822 16 H 3.749839 4.465069 4.539272 4.214526 2.547764 17 O 2.064994 2.261608 3.322510 4.735101 3.278803 18 O 3.322509 1.404623 2.064994 3.278901 4.735029 19 C 3.258551 2.288347 3.258551 4.358796 4.358686 20 H 3.876789 2.978862 3.876789 5.269762 5.269651 21 H 3.917491 3.009130 3.917490 4.319397 4.319267 22 H 4.757148 3.552852 3.937909 2.491723 4.298623 23 H 3.937959 3.990728 4.757101 4.298623 2.491724 11 12 13 14 15 11 C 0.000000 12 H 1.107719 0.000000 13 H 1.112962 1.763483 0.000000 14 C 1.543774 2.183212 2.172443 0.000000 15 H 2.183212 2.292676 2.877363 1.107718 0.000000 16 H 2.172443 2.877386 2.254750 1.112962 1.763483 17 O 4.372404 4.527078 5.450613 3.938766 3.891310 18 O 3.938800 3.891335 4.944257 4.372416 4.527128 19 C 4.700618 4.845519 5.740605 4.700601 4.845524 20 H 5.689512 5.711985 6.748010 5.689496 5.711992 21 H 4.835336 5.200750 5.778525 4.835309 5.200742 22 H 3.498904 4.211609 4.044781 4.003924 4.833739 23 H 4.003927 4.833717 4.679155 3.498902 4.211619 16 17 18 19 20 16 H 0.000000 17 O 4.944215 0.000000 18 O 5.450618 2.334510 0.000000 19 C 5.740574 1.457412 1.457412 0.000000 20 H 6.747983 2.081174 2.081174 1.097665 0.000000 21 H 5.778476 2.083105 2.083105 1.096930 1.866595 22 H 4.679122 3.898977 3.077626 3.341528 4.326895 23 H 4.044765 3.077620 3.898887 3.341450 4.326821 21 22 23 21 H 0.000000 22 H 2.702636 0.000000 23 H 2.702527 2.454438 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): 1.8393128 0.9852427 0.9223569 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 375.1912652235 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.460102910801E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9988 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=1.18D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-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 0.001062385 -0.000064934 0.000470437 2 6 0.005456348 -0.000407081 0.003683375 3 6 0.005456194 0.000407077 0.003683205 4 6 0.001062270 0.000064957 0.000470377 5 6 -0.005500507 0.000016302 -0.004283224 6 1 -0.000483469 -0.000002426 -0.000377229 7 6 -0.005500466 -0.000016348 -0.004283157 8 1 -0.000483464 0.000002422 -0.000377222 9 1 0.000836109 0.000042260 0.000570978 10 1 0.000836132 -0.000042264 0.000571005 11 6 0.001982211 0.000009141 0.000949350 12 1 -0.000248410 -0.000041296 0.000195711 13 1 0.000198385 0.000010147 -0.000351540 14 6 0.001982350 -0.000009169 0.000949371 15 1 -0.000248393 0.000041311 0.000195695 16 1 0.000198415 -0.000010175 -0.000351534 17 8 -0.002902826 0.000040525 -0.001279232 18 8 -0.002902751 -0.000040484 -0.001279095 19 6 -0.000853917 0.000000029 0.000598072 20 1 -0.000124534 0.000000009 0.000262908 21 1 0.000143641 -0.000000003 0.000001287 22 1 0.000017139 -0.000004126 -0.000009773 23 1 0.000017157 0.000004127 -0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500507 RMS 0.001790617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792248 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38292 # OF POINTS ALONG THE PATH = 37 # 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 0.657989 -0.730735 1.448315 2 6 0 1.276127 -1.418320 0.474430 3 6 0 1.276203 1.418336 0.474323 4 6 0 0.658031 0.730857 1.448262 5 6 0 -0.826503 -0.672887 -1.181246 6 1 0 -0.313025 -1.451048 -1.700911 7 6 0 -0.826500 0.672855 -1.181266 8 1 0 -0.313019 1.450999 -1.700954 9 1 0 1.200603 2.501715 0.400499 10 1 0 1.200463 -2.501700 0.400681 11 6 0 2.160343 0.771799 -0.552324 12 1 0 1.902589 1.145325 -1.563042 13 1 0 3.198079 1.127898 -0.366444 14 6 0 2.160317 -0.771907 -0.552253 15 1 0 1.902582 -1.145517 -1.562944 16 1 0 3.198036 -1.128023 -0.366307 17 8 0 -1.757395 -1.167202 -0.252848 18 8 0 -1.757390 1.167202 -0.252883 19 6 0 -2.396443 0.000010 0.341684 20 1 0 -3.454135 0.000008 0.048095 21 1 0 -2.186550 0.000027 1.418349 22 1 0 0.078778 1.227245 2.223586 23 1 0 0.078703 -1.227034 2.223671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439130 2.836656 0.000000 4 C 1.461592 2.439130 1.342878 0.000000 5 C 3.020208 2.778127 3.396394 3.329963 0.000000 6 H 3.373328 2.694176 3.935816 3.952334 1.067355 7 C 3.329936 3.396378 2.778143 3.020202 1.345742 8 H 3.952305 3.935819 2.694165 3.373293 2.246030 9 H 3.441087 3.921459 1.088520 2.127940 4.085238 10 H 2.127941 1.088520 3.921459 3.441087 3.155256 11 C 2.918430 2.575400 1.501239 2.502191 3.376968 12 H 3.759907 3.334069 2.148895 3.284609 3.301455 13 H 3.633170 3.299120 2.117747 3.146846 4.483747 14 C 2.502190 1.501239 2.575399 2.918428 3.053937 15 H 3.284621 2.148897 3.334089 3.759926 2.795886 16 H 3.146828 2.117745 3.299098 3.633142 4.131366 17 O 2.986392 3.129576 4.051728 3.511507 1.404575 18 O 3.511452 4.051683 3.129629 2.986394 2.261490 19 C 3.329891 3.939169 3.939234 3.329934 2.288409 20 H 4.405016 4.956692 4.956755 4.405056 2.978005 21 H 2.937059 3.859122 3.859202 2.937116 3.010056 22 H 2.184082 3.390016 2.128441 1.087687 4.002863 23 H 1.087687 2.128441 3.390016 2.184083 3.566502 6 7 8 9 10 6 H 0.000000 7 C 2.246030 0.000000 8 H 2.902047 1.067355 0.000000 9 H 4.725603 3.155290 2.794845 0.000000 10 H 2.794853 4.085210 4.725603 5.003415 0.000000 11 C 3.518217 3.053947 2.810370 2.195810 3.541946 12 H 3.416007 2.795873 2.240842 2.487583 4.201187 13 H 4.556272 4.131372 3.770029 2.542732 4.213422 14 C 2.810351 3.376992 3.518269 3.541947 2.195811 15 H 2.240825 3.301522 3.416113 4.201212 2.487574 16 H 3.770021 4.483772 4.556329 4.213399 2.542745 17 O 2.064863 2.261490 3.322380 4.757895 3.310122 18 O 3.322380 1.404575 2.064863 3.310219 4.757823 19 C 3.258588 2.288409 3.258588 4.381863 4.381754 20 H 3.877004 2.978005 3.877004 5.296160 5.296050 21 H 3.917333 3.010055 3.917332 4.332120 4.331991 22 H 4.767435 3.566496 3.950390 2.491267 4.299557 23 H 3.950440 4.002820 4.767388 4.299556 2.491267 11 12 13 14 15 11 C 0.000000 12 H 1.107930 0.000000 13 H 1.112768 1.763645 0.000000 14 C 1.543706 2.182635 2.172724 0.000000 15 H 2.182635 2.290842 2.877210 1.107930 0.000000 16 H 2.172725 2.877232 2.255921 1.112768 1.763645 17 O 4.381561 4.523259 5.462335 3.948971 3.887448 18 O 3.949004 3.887472 4.956925 4.381574 4.523309 19 C 4.707357 4.839566 5.750848 4.707339 4.839572 20 H 5.698994 5.709816 6.759876 5.698978 5.709824 21 H 4.834735 5.188589 5.783754 4.834709 5.188581 22 H 3.499431 4.203754 4.055633 4.004334 4.826393 23 H 4.004336 4.826369 4.688806 3.499430 4.203764 16 17 18 19 20 16 H 0.000000 17 O 4.956884 0.000000 18 O 5.462340 2.334404 0.000000 19 C 5.750817 1.457476 1.457476 0.000000 20 H 6.759849 2.081315 2.081316 1.097683 0.000000 21 H 5.783706 2.083146 2.083145 1.096933 1.866646 22 H 4.688774 3.903540 3.083507 3.342810 4.326701 23 H 4.055617 3.083501 3.903450 3.342733 4.326628 21 22 23 21 H 0.000000 22 H 2.699293 0.000000 23 H 2.699184 2.454279 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): 1.8340623 0.9778866 0.9169561 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 374.6950240293 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.471323477610E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 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=1.18D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-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 0.001137372 -0.000050109 0.000493427 2 6 0.004820234 -0.000291372 0.003211113 3 6 0.004820090 0.000291368 0.003210967 4 6 0.001137274 0.000050125 0.000493379 5 6 -0.004929957 0.000010848 -0.003734976 6 1 -0.000448622 -0.000001285 -0.000346062 7 6 -0.004929924 -0.000010883 -0.003734924 8 1 -0.000448618 0.000001281 -0.000346057 9 1 0.000727300 0.000022809 0.000495667 10 1 0.000727322 -0.000022812 0.000495691 11 6 0.001885535 0.000008464 0.000902118 12 1 -0.000193692 -0.000035352 0.000181643 13 1 0.000177847 0.000009097 -0.000289774 14 6 0.001885661 -0.000008489 0.000902140 15 1 -0.000193676 0.000035364 0.000181631 16 1 0.000177874 -0.000009119 -0.000289768 17 8 -0.002846539 0.000032839 -0.001325754 18 8 -0.002846472 -0.000032806 -0.001325637 19 6 -0.000774850 0.000000027 0.000563575 20 1 -0.000114251 0.000000008 0.000262910 21 1 0.000151887 -0.000000003 -0.000005492 22 1 0.000039093 -0.000002737 0.000002088 23 1 0.000039109 0.000002736 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929957 RMS 0.001610210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915088 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64076 # OF POINTS ALONG THE PATH = 38 # 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 0.661361 -0.730806 1.449869 2 6 0 1.289383 -1.419022 0.483139 3 6 0 1.289458 1.419038 0.483032 4 6 0 0.661403 0.730928 1.449816 5 6 0 -0.840123 -0.672844 -1.191487 6 1 0 -0.327856 -1.451024 -1.712235 7 6 0 -0.840120 0.672812 -1.191507 8 1 0 -0.327849 1.450975 -1.712278 9 1 0 1.224039 2.503571 0.416327 10 1 0 1.223901 -2.503556 0.416510 11 6 0 2.165673 0.771765 -0.549721 12 1 0 1.896472 1.144469 -1.557971 13 1 0 3.204990 1.128481 -0.375347 14 6 0 2.165647 -0.771873 -0.549649 15 1 0 1.896466 -1.144661 -1.557873 16 1 0 3.204948 -1.128607 -0.375210 17 8 0 -1.763574 -1.167159 -0.255770 18 8 0 -1.763568 1.167160 -0.255805 19 6 0 -2.398605 0.000011 0.343286 20 1 0 -3.458336 0.000009 0.057115 21 1 0 -2.181094 0.000027 1.418455 22 1 0 0.080403 1.227188 2.223940 23 1 0 0.080328 -1.226978 2.224026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439489 2.838059 0.000000 4 C 1.461733 2.439489 1.342617 0.000000 5 C 3.038844 2.809972 3.422732 3.346884 0.000000 6 H 3.390600 2.726930 3.958807 3.967129 1.067315 7 C 3.346858 3.422716 2.809988 3.038838 1.345656 8 H 3.967099 3.958810 2.726919 3.390564 2.245942 9 H 3.441803 3.923706 1.088550 2.127657 4.115269 10 H 2.127657 1.088550 3.923705 3.441803 3.193329 11 C 2.918738 2.575700 1.501097 2.502527 3.396110 12 H 3.753565 3.332592 2.146985 3.277681 3.305433 13 H 3.641210 3.300957 2.119080 3.155805 4.502643 14 C 2.502526 1.501097 2.575699 2.918736 3.075129 15 H 3.277693 2.146987 3.332611 3.753585 2.801030 16 H 3.155787 2.119078 3.300935 3.641182 4.151702 17 O 2.996651 3.151185 4.068814 3.520266 1.404519 18 O 3.520210 4.068769 3.151236 2.996653 2.261385 19 C 3.334968 3.954044 3.954109 3.335011 2.288477 20 H 4.409735 4.973528 4.973590 4.409774 2.977713 21 H 2.935074 3.864289 3.864368 2.935131 3.010441 22 H 2.184134 3.390347 2.128235 1.087706 4.015299 23 H 1.087706 2.128235 3.390347 2.184134 3.580505 6 7 8 9 10 6 H 0.000000 7 C 2.245941 0.000000 8 H 2.901999 1.067315 0.000000 9 H 4.751629 3.193362 2.836772 0.000000 10 H 2.836781 4.115241 4.751629 5.007127 0.000000 11 C 3.536936 3.075138 2.833817 2.195239 3.542353 12 H 3.421698 2.801016 2.250636 2.489413 4.202262 13 H 4.574070 4.151707 3.791087 2.538068 4.212296 14 C 2.833798 3.396135 3.536988 3.542353 2.195240 15 H 2.250621 3.305500 3.421804 4.202287 2.489403 16 H 3.791081 4.502669 4.574128 4.212273 2.538081 17 O 2.064741 2.261386 3.322250 4.780356 3.341095 18 O 3.322250 1.404519 2.064740 3.341191 4.780285 19 C 3.258630 2.288477 3.258630 4.404169 4.404061 20 H 3.877628 2.977713 3.877628 5.321794 5.321686 21 H 3.916792 3.010441 3.916792 4.343608 4.343479 22 H 4.778386 3.580499 3.963655 2.490888 4.300331 23 H 3.963705 4.015257 4.778339 4.300330 2.490888 11 12 13 14 15 11 C 0.000000 12 H 1.108127 0.000000 13 H 1.112580 1.763824 0.000000 14 C 1.543637 2.182093 2.173006 0.000000 15 H 2.182093 2.289129 2.877112 1.108127 0.000000 16 H 2.173007 2.877135 2.257087 1.112580 1.763824 17 O 4.391448 4.520540 5.474567 3.959974 3.884825 18 O 3.960007 3.884848 4.970147 4.391461 4.520591 19 C 4.714414 4.834485 5.761090 4.714397 4.834492 20 H 5.709057 5.708963 6.772030 5.709041 5.708972 21 H 4.833599 5.176428 5.788008 4.833573 5.176421 22 H 3.499851 4.196165 4.065598 4.004658 4.819322 23 H 4.004660 4.819298 4.697705 3.499850 4.196176 16 17 18 19 20 16 H 0.000000 17 O 4.970107 0.000000 18 O 5.474573 2.334319 0.000000 19 C 5.761061 1.457538 1.457538 0.000000 20 H 6.772003 2.081441 2.081441 1.097690 0.000000 21 H 5.787962 2.083189 2.083189 1.096951 1.866707 22 H 4.697673 3.909234 3.090788 3.344892 4.327097 23 H 4.065581 3.090783 3.909144 3.344816 4.327024 21 22 23 21 H 0.000000 22 H 2.696127 0.000000 23 H 2.696018 2.454166 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): 1.8290123 0.9703828 0.9114025 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 374.1929748818 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.481359833113E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 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=1.18D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-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 0.001199241 -0.000038609 0.000517388 2 6 0.004239494 -0.000205501 0.002782959 3 6 0.004239363 0.000205499 0.002782834 4 6 0.001199153 0.000038617 0.000517345 5 6 -0.004414335 0.000007198 -0.003255864 6 1 -0.000412952 -0.000000436 -0.000314128 7 6 -0.004414307 -0.000007226 -0.003255820 8 1 -0.000412949 0.000000433 -0.000314123 9 1 0.000626446 0.000009120 0.000425276 10 1 0.000626467 -0.000009122 0.000425296 11 6 0.001787822 0.000008032 0.000857726 12 1 -0.000144820 -0.000029991 0.000166617 13 1 0.000160577 0.000007954 -0.000233841 14 6 0.001787938 -0.000008053 0.000857749 15 1 -0.000144806 0.000030001 0.000166607 16 1 0.000160601 -0.000007971 -0.000233834 17 8 -0.002773473 0.000026067 -0.001345870 18 8 -0.002773412 -0.000026040 -0.001345771 19 6 -0.000703588 0.000000024 0.000526607 20 1 -0.000103317 0.000000008 0.000259812 21 1 0.000156293 -0.000000003 -0.000012536 22 1 0.000057274 -0.000001949 0.000012782 23 1 0.000057288 0.000001948 0.000012789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414335 RMS 0.001448672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964956 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89859 # OF POINTS ALONG THE PATH = 39 # 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 0.665314 -0.730858 1.451675 2 6 0 1.302392 -1.419567 0.491554 3 6 0 1.302467 1.419583 0.491446 4 6 0 0.665356 0.730980 1.451621 5 6 0 -0.853756 -0.672810 -1.201472 6 1 0 -0.343054 -1.450986 -1.723693 7 6 0 -0.853753 0.672778 -1.201492 8 1 0 -0.343047 1.450937 -1.723735 9 1 0 1.246520 2.505062 0.431430 10 1 0 1.246382 -2.505047 0.431613 11 6 0 2.171319 0.771732 -0.546956 12 1 0 1.891434 1.143673 -1.552775 13 1 0 3.211976 1.129049 -0.383281 14 6 0 2.171294 -0.771840 -0.546884 15 1 0 1.891428 -1.143865 -1.552677 16 1 0 3.211934 -1.129176 -0.383143 17 8 0 -1.770279 -1.167127 -0.259061 18 8 0 -1.770273 1.167127 -0.259096 19 6 0 -2.400802 0.000011 0.344950 20 1 0 -3.462714 0.000009 0.066996 21 1 0 -2.174877 0.000026 1.418414 22 1 0 0.082872 1.227144 2.224713 23 1 0 0.082798 -1.226933 2.224799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.439753 2.839150 0.000000 4 C 1.461838 2.439753 1.342393 0.000000 5 C 3.057798 2.841294 3.448677 3.364109 0.000000 6 H 3.408570 2.759673 3.981802 3.982522 1.067281 7 C 3.364083 3.448662 2.841309 3.057792 1.345588 8 H 3.982493 3.981805 2.759661 3.408534 2.245859 9 H 3.442365 3.925487 1.088576 2.127419 4.144442 10 H 2.127419 1.088576 3.925487 3.442365 3.230269 11 C 2.918964 2.575913 1.500965 2.502778 3.415577 12 H 3.747526 3.331133 2.145192 3.271082 3.310451 13 H 3.648534 3.302619 2.120326 3.163953 4.521759 14 C 2.502777 1.500965 2.575912 2.918962 3.096646 15 H 3.271094 2.145193 3.331153 3.747546 2.807360 16 H 3.163936 2.120324 3.302597 3.648507 4.172261 17 O 3.008166 3.173083 4.086085 3.530093 1.404458 18 O 3.530038 4.086041 3.173134 3.008167 2.261293 19 C 3.340670 3.968669 3.968733 3.340713 2.288550 20 H 4.414988 4.990158 4.990220 4.415027 2.977979 21 H 2.932914 3.868554 3.868634 2.932971 3.010295 22 H 2.184170 3.390597 2.128064 1.087721 4.028131 23 H 1.087721 2.128064 3.390597 2.184170 3.594929 6 7 8 9 10 6 H 0.000000 7 C 2.245859 0.000000 8 H 2.901924 1.067281 0.000000 9 H 4.777198 3.230300 2.877957 0.000000 10 H 2.877967 4.144415 4.777199 5.010110 0.000000 11 C 3.556298 3.096654 2.858001 2.194750 3.542653 12 H 3.428470 2.807345 2.261978 2.491257 4.203219 13 H 4.592551 4.172266 3.812954 2.533808 4.211208 14 C 2.857983 3.415603 3.556350 3.542653 2.194751 15 H 2.261963 3.310520 3.428577 4.203244 2.491247 16 H 3.812948 4.521785 4.592610 4.211184 2.533821 17 O 2.064629 2.261294 3.322126 4.802377 3.371543 18 O 3.322126 1.404458 2.064629 3.371637 4.802307 19 C 3.258681 2.288550 3.258680 4.425575 4.425469 20 H 3.878690 2.977979 3.878690 5.346493 5.346385 21 H 3.915846 3.010295 3.915845 4.353768 4.353640 22 H 4.789958 3.594923 3.977655 2.490586 4.300955 23 H 3.977705 4.028089 4.789912 4.300955 2.490586 11 12 13 14 15 11 C 0.000000 12 H 1.108308 0.000000 13 H 1.112399 1.764018 0.000000 14 C 1.543571 2.181588 2.173284 0.000000 15 H 2.181588 2.287538 2.877060 1.108308 0.000000 16 H 2.173284 2.877082 2.258225 1.112399 1.764019 17 O 4.402074 4.519030 5.487323 3.971787 3.883565 18 O 3.971820 3.883588 4.983942 4.402087 4.519081 19 C 4.721794 4.830384 5.771336 4.721777 4.830391 20 H 5.719687 5.709512 6.784465 5.719672 5.709521 21 H 4.831938 5.164375 5.791285 4.831913 5.164369 22 H 3.500166 4.188947 4.074622 4.004897 4.812612 23 H 4.004898 4.812588 4.705793 3.500165 4.188958 16 17 18 19 20 16 H 0.000000 17 O 4.983903 0.000000 18 O 5.487330 2.334254 0.000000 19 C 5.771307 1.457600 1.457600 0.000000 20 H 6.784439 2.081551 2.081551 1.097686 0.000000 21 H 5.791238 2.083236 2.083235 1.096982 1.866777 22 H 4.705762 3.916099 3.099525 3.347835 4.328138 23 H 4.074606 3.099521 3.916009 3.347759 4.328065 21 22 23 21 H 0.000000 22 H 2.693207 0.000000 23 H 2.693098 2.454077 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): 1.8241462 0.9627409 0.9056982 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 373.6850267488 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.490334952973E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 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=1.18D-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=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-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 0.001245390 -0.000029417 0.000540819 2 6 0.003713657 -0.000142778 0.002398191 3 6 0.003713536 0.000142774 0.002398082 4 6 0.001245315 0.000029420 0.000540783 5 6 -0.003950483 0.000004808 -0.002839132 6 1 -0.000377520 0.000000197 -0.000282664 7 6 -0.003950460 -0.000004828 -0.002839096 8 1 -0.000377517 -0.000000200 -0.000282660 9 1 0.000534571 0.000000293 0.000360685 10 1 0.000534590 -0.000000293 0.000360702 11 6 0.001689996 0.000007486 0.000814553 12 1 -0.000102034 -0.000025168 0.000151001 13 1 0.000146140 0.000006849 -0.000184122 14 6 0.001690104 -0.000007504 0.000814582 15 1 -0.000102020 0.000025174 0.000150993 16 1 0.000146160 -0.000006862 -0.000184116 17 8 -0.002683885 0.000020717 -0.001341796 18 8 -0.002683833 -0.000020695 -0.001341713 19 6 -0.000640571 0.000000022 0.000486554 20 1 -0.000091935 0.000000007 0.000253561 21 1 0.000156890 -0.000000003 -0.000019740 22 1 0.000071948 -0.000001523 0.000022265 23 1 0.000071959 0.000001522 0.000022270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950483 RMS 0.001304424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943175 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15642 # OF POINTS ALONG THE PATH = 40 # 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 0.669877 -0.730895 1.453762 2 6 0 1.315104 -1.419983 0.499639 3 6 0 1.315179 1.419999 0.499532 4 6 0 0.669918 0.731017 1.453708 5 6 0 -0.867391 -0.672784 -1.211210 6 1 0 -0.358525 -1.450939 -1.735192 7 6 0 -0.867388 0.672752 -1.211230 8 1 0 -0.358518 1.450889 -1.735235 9 1 0 1.267883 2.506234 0.445675 10 1 0 1.267746 -2.506219 0.445859 11 6 0 2.177280 0.771701 -0.544028 12 1 0 1.887554 1.142939 -1.547499 13 1 0 3.219054 1.129593 -0.390163 14 6 0 2.177256 -0.771809 -0.543956 15 1 0 1.887549 -1.143131 -1.547402 16 1 0 3.219013 -1.129721 -0.390025 17 8 0 -1.777501 -1.167104 -0.262703 18 8 0 -1.777495 1.167105 -0.262737 19 6 0 -2.403040 0.000011 0.346655 20 1 0 -3.467246 0.000009 0.077677 21 1 0 -2.167956 0.000026 1.418196 22 1 0 0.086212 1.227103 2.225944 23 1 0 0.086139 -1.226892 2.226030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439942 2.839982 0.000000 4 C 1.461913 2.439942 1.342203 0.000000 5 C 3.077116 2.872037 3.474188 3.381681 0.000000 6 H 3.427171 2.792215 4.004692 3.998464 1.067252 7 C 3.381655 3.474174 2.872051 3.077109 1.345536 8 H 3.998435 4.004695 2.792203 3.427135 2.245783 9 H 3.442798 3.926872 1.088597 2.127226 4.172627 10 H 2.127226 1.088597 3.926872 3.442798 3.265910 11 C 2.919113 2.576057 1.500842 2.502947 3.435359 12 H 3.741866 3.329722 2.143528 3.264899 3.316574 13 H 3.655103 3.304105 2.121470 3.171248 4.541113 14 C 2.502946 1.500842 2.576056 2.919112 3.118478 15 H 3.264911 2.143529 3.329742 3.741887 2.814950 16 H 3.171231 2.121467 3.304084 3.655076 4.193069 17 O 3.020958 3.195203 4.103507 3.541016 1.404393 18 O 3.540961 4.103464 3.195253 3.020959 2.261212 19 C 3.347048 3.983012 3.983075 3.347090 2.288627 20 H 4.420817 5.006527 5.006588 4.420856 2.978780 21 H 2.930666 3.871935 3.872014 2.930723 3.009638 22 H 2.184190 3.390777 2.127926 1.087733 4.041405 23 H 1.087732 2.127925 3.390777 2.184191 3.609830 6 7 8 9 10 6 H 0.000000 7 C 2.245783 0.000000 8 H 2.901828 1.067252 0.000000 9 H 4.802145 3.265941 2.918099 0.000000 10 H 2.918109 4.172601 4.802147 5.012454 0.000000 11 C 3.576214 3.118486 2.882802 2.194338 3.542865 12 H 3.436321 2.814935 2.274845 2.493052 4.204045 13 H 4.611650 4.193073 3.835553 2.529987 4.210187 14 C 2.882784 3.435384 3.576267 3.542865 2.194338 15 H 2.274832 3.316643 3.436428 4.204070 2.493042 16 H 3.835549 4.541140 4.611710 4.210163 2.529999 17 O 2.064529 2.261212 3.322011 4.823855 3.401296 18 O 3.322010 1.404393 2.064529 3.401388 4.823786 19 C 3.258740 2.288627 3.258740 4.445969 4.445863 20 H 3.880193 2.978780 3.880193 5.370106 5.369999 21 H 3.914486 3.009638 3.914486 4.362552 4.362425 22 H 4.802114 3.609823 3.992343 2.490358 4.301444 23 H 3.992394 4.041363 4.802068 4.301444 2.490358 11 12 13 14 15 11 C 0.000000 12 H 1.108474 0.000000 13 H 1.112229 1.764227 0.000000 14 C 1.543510 2.181121 2.173552 0.000000 15 H 2.181120 2.286070 2.877044 1.108474 0.000000 16 H 2.173552 2.877066 2.259314 1.112229 1.764227 17 O 4.413435 4.518809 5.500602 3.984402 3.883764 18 O 3.984434 3.883785 4.998314 4.413448 4.518861 19 C 4.729499 4.827350 5.781591 4.729482 4.827358 20 H 5.730856 5.711513 6.797164 5.730841 5.711522 21 H 4.829791 5.152549 5.793613 4.829765 5.152543 22 H 3.500386 4.182199 4.082673 4.005054 4.806346 23 H 4.005055 4.806321 4.713030 3.500385 4.182211 16 17 18 19 20 16 H 0.000000 17 O 4.998276 0.000000 18 O 5.500610 2.334209 0.000000 19 C 5.781563 1.457660 1.457660 0.000000 20 H 6.797139 2.081646 2.081647 1.097672 0.000000 21 H 5.793568 2.083284 2.083283 1.097026 1.866856 22 H 4.712999 3.924158 3.109749 3.351695 4.329882 23 H 4.082657 3.109746 3.924069 3.351620 4.329810 21 22 23 21 H 0.000000 22 H 2.690622 0.000000 23 H 2.690514 2.453995 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): 1.8194489 0.9549750 0.8998500 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 373.1713707530 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.498364408625E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9987 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=1.18D-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=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-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 0.001274196 -0.000021909 0.000561796 2 6 0.003241924 -0.000097695 0.002055959 3 6 0.003241813 0.000097692 0.002055864 4 6 0.001274130 0.000021907 0.000561763 5 6 -0.003534739 0.000003270 -0.002477926 6 1 -0.000343144 0.000000666 -0.000252581 7 6 -0.003534717 -0.000003284 -0.002477894 8 1 -0.000343141 -0.000000668 -0.000252576 9 1 0.000452307 -0.000004667 0.000302520 10 1 0.000452325 0.000004667 0.000302535 11 6 0.001592423 0.000006704 0.000771331 12 1 -0.000065440 -0.000020854 0.000135252 13 1 0.000134027 0.000005849 -0.000140847 14 6 0.001592522 -0.000006718 0.000771362 15 1 -0.000065426 0.000020858 0.000135245 16 1 0.000134046 -0.000005858 -0.000140840 17 8 -0.002578645 0.000016939 -0.001316203 18 8 -0.002578603 -0.000016923 -0.001316135 19 6 -0.000585962 0.000000021 0.000443197 20 1 -0.000080386 0.000000006 0.000244217 21 1 0.000153848 -0.000000002 -0.000026908 22 1 0.000083316 -0.000001294 0.000030433 23 1 0.000083325 0.000001292 0.000030437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534739 RMS 0.001175774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872505 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41424 # OF POINTS ALONG THE PATH = 41 # 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 0.675062 -0.730922 1.456153 2 6 0 1.327476 -1.420295 0.507366 3 6 0 1.327550 1.420311 0.507258 4 6 0 0.675103 0.731043 1.456100 5 6 0 -0.881015 -0.672763 -1.220708 6 1 0 -0.374179 -1.450884 -1.746655 7 6 0 -0.881012 0.672731 -1.220728 8 1 0 -0.374172 1.450835 -1.746697 9 1 0 1.288005 2.507134 0.458958 10 1 0 1.287869 -2.507119 0.459144 11 6 0 2.183546 0.771673 -0.540940 12 1 0 1.884884 1.142267 -1.542193 13 1 0 3.226238 1.130105 -0.395942 14 6 0 2.183522 -0.771781 -0.540868 15 1 0 1.884880 -1.142458 -1.542096 16 1 0 3.226199 -1.130233 -0.395804 17 8 0 -1.785215 -1.167090 -0.266667 18 8 0 -1.785209 1.167090 -0.266702 19 6 0 -2.405333 0.000011 0.348374 20 1 0 -3.471907 0.000009 0.089053 21 1 0 -2.160426 0.000026 1.417771 22 1 0 0.090435 1.227061 2.227663 23 1 0 0.090362 -1.226850 2.227749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440070 2.840605 0.000000 4 C 1.461965 2.440070 1.342042 0.000000 5 C 3.096828 2.902150 3.499226 3.399628 0.000000 6 H 3.446336 2.824389 4.027376 4.014901 1.067227 7 C 3.399603 3.499212 2.902163 3.096821 1.345495 8 H 4.014873 4.027380 2.824376 3.446300 2.245712 9 H 3.443124 3.927925 1.088615 2.127073 4.199723 10 H 2.127073 1.088615 3.927925 3.443124 3.300124 11 C 2.919195 2.576145 1.500726 2.503042 3.455433 12 H 3.736654 3.328380 2.142003 3.259207 3.323836 13 H 3.660898 3.305420 2.122500 3.177672 4.560713 14 C 2.503041 1.500726 2.576145 2.919193 3.140601 15 H 3.259221 2.142005 3.328401 3.736675 2.823841 16 H 3.177655 2.122498 3.305398 3.660871 4.214136 17 O 3.035015 3.217466 4.121032 3.553027 1.404326 18 O 3.552973 4.120989 3.217515 3.035016 2.261141 19 C 3.354142 3.997050 3.997113 3.354184 2.288708 20 H 4.427254 5.022582 5.022643 4.427293 2.980071 21 H 2.928438 3.874482 3.874560 2.928494 3.008506 22 H 2.184196 3.390897 2.127814 1.087741 4.055158 23 H 1.087741 2.127814 3.390897 2.184196 3.625250 6 7 8 9 10 6 H 0.000000 7 C 2.245712 0.000000 8 H 2.901719 1.067228 0.000000 9 H 4.826333 3.300153 2.956944 0.000000 10 H 2.956955 4.199698 4.826335 5.014254 0.000000 11 C 3.596591 3.140607 2.908098 2.193995 3.543005 12 H 3.445229 2.823824 2.289186 2.494742 4.204735 13 H 4.631299 4.214139 3.858803 2.526621 4.209258 14 C 2.908081 3.455458 3.596643 3.543006 2.193996 15 H 2.289174 3.323905 3.445337 4.204759 2.494731 16 H 3.858800 4.560741 4.631359 4.209234 2.526633 17 O 2.064443 2.261141 3.321906 4.844702 3.430208 18 O 3.321906 1.404325 2.064443 3.430298 4.844634 19 C 3.258807 2.288708 3.258807 4.465270 4.465166 20 H 3.882117 2.980071 3.882117 5.392520 5.392414 21 H 3.912724 3.008506 3.912723 4.369964 4.369837 22 H 4.814816 3.625243 4.007676 2.490196 4.301815 23 H 4.007727 4.055116 4.814770 4.301815 2.490196 11 12 13 14 15 11 C 0.000000 12 H 1.108623 0.000000 13 H 1.112072 1.764446 0.000000 14 C 1.543454 2.180691 2.173806 0.000000 15 H 2.180691 2.284725 2.877057 1.108623 0.000000 16 H 2.173806 2.877079 2.260338 1.112073 1.764446 17 O 4.425505 4.519925 5.514389 3.997791 3.885476 18 O 3.997822 3.885497 5.013250 4.425519 4.519978 19 C 4.737526 4.825449 5.791866 4.737510 4.825457 20 H 5.742518 5.714975 6.810102 5.742503 5.714985 21 H 4.827223 5.141073 5.795065 4.827198 5.141068 22 H 3.500522 4.176009 4.089739 4.005140 4.800597 23 H 4.005141 4.800572 4.719398 3.500521 4.176021 16 17 18 19 20 16 H 0.000000 17 O 5.013213 0.000000 18 O 5.514397 2.334180 0.000000 19 C 5.791839 1.457719 1.457719 0.000000 20 H 6.810078 2.081727 2.081727 1.097647 0.000000 21 H 5.795020 2.083333 2.083332 1.097082 1.866943 22 H 4.719367 3.933408 3.121457 3.356521 4.332388 23 H 4.089723 3.121453 3.933319 3.356446 4.332316 21 22 23 21 H 0.000000 22 H 2.688477 0.000000 23 H 2.688370 2.453911 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): 1.8149068 0.9471038 0.8938699 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 372.6524949983 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.505554688697E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-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=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-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 0.001285032 -0.000015729 0.000578254 2 6 0.002822929 -0.000065865 0.001755108 3 6 0.002822828 0.000065861 0.001755024 4 6 0.001284975 0.000015723 0.000578228 5 6 -0.003163106 0.000002303 -0.002165577 6 1 -0.000310433 0.000001003 -0.000224489 7 6 -0.003163092 -0.000002312 -0.002165553 8 1 -0.000310430 -0.000001005 -0.000224485 9 1 0.000379933 -0.000006777 0.000251159 10 1 0.000379949 0.000006777 0.000251172 11 6 0.001495177 0.000005687 0.000727245 12 1 -0.000034998 -0.000017037 0.000119834 13 1 0.000123698 0.000004976 -0.000104073 14 6 0.001495268 -0.000005699 0.000727277 15 1 -0.000034985 0.000017039 0.000119829 16 1 0.000123715 -0.000004982 -0.000104065 17 8 -0.002459240 0.000014626 -0.001272138 18 8 -0.002459203 -0.000014610 -0.001272079 19 6 -0.000539641 0.000000018 0.000396758 20 1 -0.000069023 0.000000006 0.000231989 21 1 0.000147483 -0.000000002 -0.000033758 22 1 0.000091578 -0.000001166 0.000037167 23 1 0.000091585 0.000001164 0.000037172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163106 RMS 0.001060980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797884 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67207 # OF POINTS ALONG THE PATH = 42 # 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 0.680865 -0.730939 1.458863 2 6 0 1.339476 -1.420523 0.514715 3 6 0 1.339549 1.420539 0.514606 4 6 0 0.680905 0.731060 1.458809 5 6 0 -0.894613 -0.672747 -1.229973 6 1 0 -0.389935 -1.450824 -1.758013 7 6 0 -0.894610 0.672715 -1.229992 8 1 0 -0.389928 1.450775 -1.758055 9 1 0 1.306811 2.507810 0.471216 10 1 0 1.306676 -2.507796 0.471402 11 6 0 2.190100 0.771648 -0.537706 12 1 0 1.883434 1.141656 -1.536902 13 1 0 3.233537 1.130578 -0.400603 14 6 0 2.190076 -0.771756 -0.537634 15 1 0 1.883430 -1.141847 -1.536805 16 1 0 3.233498 -1.130706 -0.400465 17 8 0 -1.793383 -1.167081 -0.270917 18 8 0 -1.793377 1.167082 -0.270952 19 6 0 -2.407695 0.000011 0.350071 20 1 0 -3.476670 0.000010 0.100985 21 1 0 -2.152416 0.000026 1.417108 22 1 0 0.095528 1.227015 2.229885 23 1 0 0.095455 -1.226804 2.229971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440152 2.841062 0.000000 4 C 1.461999 2.440152 1.341906 0.000000 5 C 3.116946 2.931596 3.523760 3.417965 0.000000 6 H 3.465997 2.856058 4.049770 4.031782 1.067207 7 C 3.417939 3.523747 2.931609 3.116939 1.345463 8 H 4.031753 4.049774 2.856045 3.465962 2.245646 9 H 3.443363 3.928710 1.088629 2.126955 4.225667 10 H 2.126955 1.088629 3.928709 3.443363 3.332829 11 C 2.919220 2.576192 1.500619 2.503076 3.475768 12 H 3.731942 3.327128 2.140625 3.254067 3.332238 13 H 3.665924 3.306568 2.123412 3.183231 4.580552 14 C 2.503075 1.500619 2.576192 2.919219 3.162980 15 H 3.254080 2.140626 3.327149 3.731964 2.834030 16 H 3.183214 2.123410 3.306546 3.665897 4.235459 17 O 3.050289 3.239792 4.138610 3.566091 1.404258 18 O 3.566036 4.138567 3.239841 3.050289 2.261077 19 C 3.361980 4.010775 4.010837 3.362021 2.288789 20 H 4.434322 5.038288 5.038348 4.434361 2.981790 21 H 2.926351 3.876284 3.876362 2.926407 3.006947 22 H 2.184187 3.390969 2.127726 1.087747 4.069409 23 H 1.087747 2.127726 3.390969 2.184188 3.641212 6 7 8 9 10 6 H 0.000000 7 C 2.245646 0.000000 8 H 2.901599 1.067207 0.000000 9 H 4.849659 3.332857 2.994311 0.000000 10 H 2.994322 4.225642 4.849662 5.015606 0.000000 11 C 3.617335 3.162986 2.933770 2.193714 3.543090 12 H 3.455148 2.834012 2.304916 2.496279 4.205286 13 H 4.651424 4.235460 3.882615 2.523709 4.208438 14 C 2.933754 3.475794 3.617387 3.543091 2.193714 15 H 2.304905 3.332308 3.455256 4.205310 2.496269 16 H 3.882612 4.580581 4.651485 4.208414 2.523722 17 O 2.064371 2.261077 3.321812 4.864853 3.458167 18 O 3.321812 1.404258 2.064371 3.458256 4.864786 19 C 3.258879 2.288789 3.258879 4.483446 4.483343 20 H 3.884421 2.981790 3.884421 5.413671 5.413566 21 H 3.910588 3.006947 3.910588 4.376065 4.375939 22 H 4.828025 3.641205 4.023605 2.490092 4.302086 23 H 4.023655 4.069367 4.827979 4.302086 2.490092 11 12 13 14 15 11 C 0.000000 12 H 1.108757 0.000000 13 H 1.111931 1.764675 0.000000 14 C 1.543405 2.180301 2.174043 0.000000 15 H 2.180300 2.283503 2.877092 1.108757 0.000000 16 H 2.174044 2.877115 2.261284 1.111931 1.764675 17 O 4.438241 4.522385 5.528651 4.011903 3.888710 18 O 4.011934 3.888729 5.028719 4.438255 4.522439 19 C 4.745870 4.824708 5.802171 4.745855 4.824717 20 H 5.754618 5.719856 6.823244 5.754604 5.719867 21 H 4.824328 5.130066 5.795749 4.824303 5.130062 22 H 3.500592 4.170441 4.095835 4.005169 4.795420 23 H 4.005170 4.795394 4.724905 3.500592 4.170453 16 17 18 19 20 16 H 0.000000 17 O 5.028682 0.000000 18 O 5.528660 2.334163 0.000000 19 C 5.802145 1.457776 1.457776 0.000000 20 H 6.823220 2.081795 2.081795 1.097612 0.000000 21 H 5.795705 2.083381 2.083380 1.097149 1.867038 22 H 4.724874 3.943817 3.134603 3.362345 4.335707 23 H 4.095820 3.134601 3.943728 3.362270 4.335635 21 22 23 21 H 0.000000 22 H 2.686886 0.000000 23 H 2.686779 2.453819 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): 1.8105080 0.9391495 0.8877739 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 372.1291473279 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.512001867626E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.18D-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=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-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 0.001278220 -0.000010709 0.000588343 2 6 0.002454594 -0.000043828 0.001493959 3 6 0.002454502 0.000043824 0.001493888 4 6 0.001278171 0.000010700 0.000588317 5 6 -0.002831453 0.000001707 -0.001895778 6 1 -0.000279807 0.000001234 -0.000198750 7 6 -0.002831440 -0.000001712 -0.001895756 8 1 -0.000279805 -0.000001235 -0.000198746 9 1 0.000317378 -0.000006996 0.000206725 10 1 0.000317393 0.000006997 0.000206737 11 6 0.001398263 0.000004553 0.000681929 12 1 -0.000010509 -0.000013702 0.000105187 13 1 0.000114628 0.000004224 -0.000073661 14 6 0.001398348 -0.000004563 0.000681965 15 1 -0.000010496 0.000013701 0.000105184 16 1 0.000114643 -0.000004227 -0.000073652 17 8 -0.002327720 0.000013491 -0.001212928 18 8 -0.002327688 -0.000013479 -0.001212881 19 6 -0.000501160 0.000000017 0.000347894 20 1 -0.000058232 0.000000006 0.000217224 21 1 0.000138251 -0.000000002 -0.000039963 22 1 0.000096955 -0.000001078 0.000042380 23 1 0.000096961 0.000001077 0.000042383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831453 RMS 0.000958314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003779032 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # OF POINTS ALONG THE PATH = 43 # 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 0.687261 -0.730949 1.461895 2 6 0 1.351088 -1.420686 0.521682 3 6 0 1.351161 1.420702 0.521573 4 6 0 0.687302 0.731071 1.461841 5 6 0 -0.908172 -0.672735 -1.239014 6 1 0 -0.405724 -1.450761 -1.769217 7 6 0 -0.908169 0.672703 -1.239034 8 1 0 -0.405717 1.450711 -1.769259 9 1 0 1.324284 2.508308 0.482428 10 1 0 1.324149 -2.508293 0.482614 11 6 0 2.196914 0.771626 -0.534343 12 1 0 1.883169 1.141105 -1.531667 13 1 0 3.240950 1.131009 -0.404177 14 6 0 2.196891 -0.771734 -0.534271 15 1 0 1.883167 -1.141297 -1.531570 16 1 0 3.240912 -1.131137 -0.404038 17 8 0 -1.801954 -1.167076 -0.275409 18 8 0 -1.801948 1.167077 -0.275443 19 6 0 -2.410148 0.000011 0.351707 20 1 0 -3.481511 0.000010 0.113304 21 1 0 -2.144084 0.000026 1.416184 22 1 0 0.101459 1.226963 2.232609 23 1 0 0.101387 -1.226753 2.232696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440199 2.841389 0.000000 4 C 1.462020 2.440199 1.341791 0.000000 5 C 3.137468 2.960361 3.547779 3.436688 0.000000 6 H 3.486091 2.887128 4.071814 4.049053 1.067190 7 C 3.436663 3.547766 2.960373 3.137460 1.345438 8 H 4.049024 4.071818 2.887115 3.486055 2.245584 9 H 3.443536 3.929282 1.088642 2.126868 4.250442 10 H 2.126868 1.088642 3.929282 3.443536 3.364006 11 C 2.919204 2.576208 1.500519 2.503063 3.496327 12 H 3.727760 3.325978 2.139393 3.249510 3.341744 13 H 3.670210 3.307559 2.124204 3.187961 4.600615 14 C 2.503063 1.500519 2.576208 2.919203 3.185574 15 H 3.249524 2.139395 3.325999 3.727782 2.845472 16 H 3.187944 2.124202 3.307537 3.670184 4.257020 17 O 3.066696 3.262108 4.156190 3.580139 1.404192 18 O 3.580085 4.156148 3.262155 3.066696 2.261020 19 C 3.370573 4.024198 4.024259 3.370614 2.288867 20 H 4.442034 5.053629 5.053689 4.442072 2.983860 21 H 2.924539 3.877471 3.877549 2.924595 3.005023 22 H 2.184167 3.391002 2.127659 1.087752 4.084162 23 H 1.087752 2.127658 3.391002 2.184167 3.657720 6 7 8 9 10 6 H 0.000000 7 C 2.245583 0.000000 8 H 2.901472 1.067190 0.000000 9 H 4.872069 3.364033 3.030100 0.000000 10 H 3.030112 4.250418 4.872072 5.016601 0.000000 11 C 3.638358 3.185580 2.959707 2.193483 3.543133 12 H 3.466011 2.845453 2.321918 2.497633 4.205704 13 H 4.671948 4.257020 3.906896 2.521236 4.207736 14 C 2.959692 3.496354 3.638410 3.543134 2.193483 15 H 2.321909 3.341815 3.466120 4.205728 2.497622 16 H 3.906895 4.600645 4.672009 4.207712 2.521248 17 O 2.064316 2.261020 3.321729 4.884274 3.485109 18 O 3.321728 1.404192 2.064315 3.485197 4.884207 19 C 3.258953 2.288867 3.258953 4.500514 4.500411 20 H 3.887041 2.983860 3.887041 5.433551 5.433447 21 H 3.908127 3.005022 3.908127 4.380976 4.380851 22 H 4.841700 3.657712 4.040079 2.490036 4.302278 23 H 4.040130 4.084121 4.841654 4.302278 2.490036 11 12 13 14 15 11 C 0.000000 12 H 1.108876 0.000000 13 H 1.111805 1.764909 0.000000 14 C 1.543361 2.179949 2.174262 0.000000 15 H 2.179948 2.282402 2.877145 1.108876 0.000000 16 H 2.174263 2.877168 2.262146 1.111805 1.764909 17 O 4.451580 4.526149 5.543344 4.026670 3.893420 18 O 4.026700 3.893439 5.044670 4.451595 4.526203 19 C 4.754524 4.825118 5.812524 4.754509 4.825129 20 H 5.767092 5.726065 6.836551 5.767078 5.726077 21 H 4.821222 5.119634 5.795811 4.821198 5.119630 22 H 3.500612 4.165529 4.101006 4.005153 4.790843 23 H 4.005154 4.790817 4.729587 3.500612 4.165542 16 17 18 19 20 16 H 0.000000 17 O 5.044635 0.000000 18 O 5.543353 2.334153 0.000000 19 C 5.812498 1.457830 1.457830 0.000000 20 H 6.836528 2.081850 2.081850 1.097568 0.000000 21 H 5.795767 2.083427 2.083426 1.097224 1.867139 22 H 4.729557 3.955321 3.149106 3.369180 4.339879 23 H 4.100991 3.149104 3.955233 3.369106 4.339807 21 22 23 21 H 0.000000 22 H 2.685961 0.000000 23 H 2.685855 2.453716 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): 1.8062425 0.9311362 0.8815803 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 371.6022503677 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.517790810021E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.18D-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-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 0.001254913 -0.000006756 0.000590728 2 6 0.002134004 -0.000028889 0.001270198 3 6 0.002133917 0.000028884 0.001270133 4 6 0.001254875 0.000006745 0.000590709 5 6 -0.002535665 0.000001337 -0.001662699 6 1 -0.000251516 0.000001378 -0.000175518 7 6 -0.002535654 -0.000001341 -0.001662683 8 1 -0.000251515 -0.000001378 -0.000175515 9 1 0.000264259 -0.000006151 0.000169072 10 1 0.000264272 0.000006151 0.000169082 11 6 0.001301782 0.000003428 0.000635409 12 1 0.000008401 -0.000010872 0.000091674 13 1 0.000106368 0.000003565 -0.000049279 14 6 0.001301863 -0.000003436 0.000635446 15 1 0.000008414 0.000010870 0.000091672 16 1 0.000106381 -0.000003566 -0.000049270 17 8 -0.002186550 0.000013192 -0.001142040 18 8 -0.002186526 -0.000013180 -0.001142000 19 6 -0.000469795 0.000000016 0.000297612 20 1 -0.000048374 0.000000005 0.000200397 21 1 0.000126721 -0.000000002 -0.000045199 22 1 0.000099709 -0.000001010 0.000046033 23 1 0.000099715 0.000001009 0.000046036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535665 RMS 0.000866135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003866422 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18773 # OF POINTS ALONG THE PATH = 44 # 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 0.694214 -0.730954 1.465239 2 6 0 1.362317 -1.420801 0.528279 3 6 0 1.362389 1.420817 0.528170 4 6 0 0.694254 0.731076 1.465185 5 6 0 -0.921681 -0.672726 -1.247843 6 1 0 -0.421493 -1.450695 -1.780235 7 6 0 -0.921678 0.672694 -1.247863 8 1 0 -0.421486 1.450645 -1.780277 9 1 0 1.340464 2.508668 0.492621 10 1 0 1.340330 -2.508654 0.492808 11 6 0 2.203959 0.771607 -0.530872 12 1 0 1.884016 1.140614 -1.526517 13 1 0 3.248472 1.131396 -0.406733 14 6 0 2.203936 -0.771715 -0.530799 15 1 0 1.884014 -1.140806 -1.526420 16 1 0 3.248435 -1.131524 -0.406594 17 8 0 -1.810870 -1.167073 -0.280093 18 8 0 -1.810864 1.167073 -0.280127 19 6 0 -2.412717 0.000011 0.353241 20 1 0 -3.486412 0.000010 0.125818 21 1 0 -2.135607 0.000026 1.414980 22 1 0 0.108175 1.226906 2.235818 23 1 0 0.108103 -1.226696 2.235905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440221 2.841618 0.000000 4 C 1.462030 2.440221 1.341695 0.000000 5 C 3.158373 2.988457 3.571291 3.455782 0.000000 6 H 3.506556 2.917552 4.093476 4.066666 1.067176 7 C 3.455757 3.571279 2.988468 3.158366 1.345419 8 H 4.066637 4.093481 2.917538 3.506520 2.245525 9 H 3.443658 3.929692 1.088653 2.126806 4.274083 10 H 2.126806 1.088653 3.929692 3.443658 3.393699 11 C 2.919158 2.576202 1.500427 2.503017 3.517068 12 H 3.724111 3.324936 2.138305 3.245541 3.352282 13 H 3.673808 3.308405 2.124881 3.191922 4.620877 14 C 2.503017 1.500427 2.576201 2.919157 3.208338 15 H 3.245555 2.138306 3.324957 3.724134 2.858081 16 H 3.191905 2.124878 3.308383 3.673782 4.278792 17 O 3.084125 3.284350 4.173731 3.595081 1.404128 18 O 3.595028 4.173690 3.284397 3.084124 2.260969 19 C 3.379922 4.037354 4.037415 3.379963 2.288937 20 H 4.450392 5.068614 5.068673 4.450430 2.986195 21 H 2.923140 3.878203 3.878280 2.923195 3.002805 22 H 2.184136 3.391005 2.127608 1.087755 4.099403 23 H 1.087755 2.127608 3.391005 2.184137 3.674757 6 7 8 9 10 6 H 0.000000 7 C 2.245525 0.000000 8 H 2.901340 1.067176 0.000000 9 H 4.893559 3.393725 3.064302 0.000000 10 H 3.064315 4.274060 4.893563 5.017322 0.000000 11 C 3.659581 3.208343 2.985811 2.193295 3.543147 12 H 3.477732 2.858061 2.340054 2.498787 4.205998 13 H 4.692797 4.278792 3.931556 2.519169 4.207154 14 C 2.985797 3.517095 3.659634 3.543147 2.193295 15 H 2.340046 3.352354 3.477842 4.206023 2.498776 16 H 3.931556 4.620906 4.692859 4.207130 2.519181 17 O 2.064276 2.260969 3.321654 4.902965 3.511022 18 O 3.321654 1.404128 2.064276 3.511109 4.902899 19 C 3.259024 2.288937 3.259024 4.516543 4.516441 20 H 3.889898 2.986195 3.889898 5.452214 5.452111 21 H 3.905404 3.002805 3.905403 4.384872 4.384748 22 H 4.855799 3.674749 4.057046 2.490018 4.302407 23 H 4.057096 4.099362 4.855753 4.302407 2.490018 11 12 13 14 15 11 C 0.000000 12 H 1.108981 0.000000 13 H 1.111695 1.765147 0.000000 14 C 1.543322 2.179634 2.174461 0.000000 15 H 2.179634 2.281419 2.877212 1.108981 0.000000 16 H 2.174462 2.877235 2.262921 1.111696 1.765147 17 O 4.465447 4.531133 5.558412 4.042008 3.899511 18 O 4.042038 3.899529 5.061046 4.465463 4.531189 19 C 4.763477 4.826632 5.822942 4.763463 4.826643 20 H 5.779872 5.733470 6.849986 5.779859 5.733483 21 H 4.818040 5.109864 5.795425 4.818016 5.109861 22 H 3.500597 4.161277 4.105322 4.005106 4.786868 23 H 4.005107 4.786841 4.733504 3.500597 4.161289 16 17 18 19 20 16 H 0.000000 17 O 5.061011 0.000000 18 O 5.558421 2.334146 0.000000 19 C 5.822917 1.457881 1.457881 0.000000 20 H 6.849963 2.081895 2.081895 1.097516 0.000000 21 H 5.795381 2.083469 2.083469 1.097306 1.867247 22 H 4.733473 3.967830 3.164849 3.377021 4.344932 23 H 4.105306 3.164847 3.967743 3.376947 4.344861 21 22 23 21 H 0.000000 22 H 2.685809 0.000000 23 H 2.685703 2.453602 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): 1.8021018 0.9230878 0.8753081 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 371.0727936902 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.522995066567E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.18D-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-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 0.001216931 -0.000003790 0.000584795 2 6 0.001857440 -0.000018965 0.001080811 3 6 0.001857362 0.000018959 0.001080755 4 6 0.001216898 0.000003780 0.000584778 5 6 -0.002271751 0.000001099 -0.001461085 6 1 -0.000225666 0.000001453 -0.000154780 7 6 -0.002271743 -0.000001099 -0.001461070 8 1 -0.000225664 -0.000001454 -0.000154778 9 1 0.000219901 -0.000004870 0.000137810 10 1 0.000219914 0.000004871 0.000137819 11 6 0.001206034 0.000002435 0.000588033 12 1 0.000022252 -0.000008520 0.000079531 13 1 0.000098578 0.000003002 -0.000030415 14 6 0.001206111 -0.000002442 0.000588073 15 1 0.000022266 0.000008517 0.000079530 16 1 0.000098590 -0.000003002 -0.000030405 17 8 -0.002038520 0.000013358 -0.001062915 18 8 -0.002038500 -0.000013346 -0.001062883 19 6 -0.000444522 0.000000013 0.000247171 20 1 -0.000039742 0.000000004 0.000182082 21 1 0.000113535 -0.000000002 -0.000049199 22 1 0.000100147 -0.000000947 0.000048170 23 1 0.000100151 0.000000946 0.000048172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271751 RMS 0.000782957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004070858 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44557 # OF POINTS ALONG THE PATH = 45 # 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 0.701673 -0.730956 1.468878 2 6 0 1.373186 -1.420879 0.534531 3 6 0 1.373258 1.420895 0.534422 4 6 0 0.701713 0.731077 1.468824 5 6 0 -0.935134 -0.672718 -1.256474 6 1 0 -0.437208 -1.450626 -1.791052 7 6 0 -0.935131 0.672687 -1.256494 8 1 0 -0.437201 1.450576 -1.791094 9 1 0 1.355446 2.508927 0.501865 10 1 0 1.355313 -2.508912 0.502053 11 6 0 2.211198 0.771590 -0.527317 12 1 0 1.885862 1.140177 -1.521473 13 1 0 3.256091 1.131742 -0.408378 14 6 0 2.211175 -0.771698 -0.527245 15 1 0 1.885861 -1.140369 -1.521376 16 1 0 3.256054 -1.131869 -0.408237 17 8 0 -1.820069 -1.167068 -0.284919 18 8 0 -1.820062 1.167069 -0.284953 19 6 0 -2.415431 0.000011 0.354631 20 1 0 -3.491363 0.000011 0.138332 21 1 0 -2.127173 0.000026 1.413486 22 1 0 0.115606 1.226845 2.239479 23 1 0 0.115534 -1.226634 2.239566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 2.841774 0.000000 4 C 1.462033 2.440225 1.341614 0.000000 5 C 3.179634 3.015922 3.594329 3.475221 0.000000 6 H 3.527339 2.947329 4.114760 4.084576 1.067166 7 C 3.475196 3.594317 3.015933 3.179627 1.345405 8 H 4.084548 4.114765 2.947315 3.527303 2.245470 9 H 3.443744 3.929982 1.088664 2.126764 4.296671 10 H 2.126764 1.088664 3.929982 3.443744 3.422013 11 C 2.919093 2.576181 1.500344 2.502951 3.537952 12 H 3.720973 3.324004 2.137351 3.242136 3.363753 13 H 3.676789 3.309121 2.125451 3.195194 4.641305 14 C 2.502951 1.500343 2.576181 2.919092 3.231229 15 H 3.242150 2.137352 3.324025 3.720996 2.871739 16 H 3.195177 2.125449 3.309099 3.676763 4.300743 17 O 3.102447 3.306477 4.191206 3.610811 1.404069 18 O 3.610757 4.191165 3.306523 3.102446 2.260922 19 C 3.390014 4.050297 4.050358 3.390054 2.288996 20 H 4.459396 5.083280 5.083339 4.459434 2.988704 21 H 2.922288 3.878665 3.878741 2.922344 3.000371 22 H 2.184098 3.390988 2.127572 1.087758 4.115105 23 H 1.087757 2.127572 3.390988 2.184098 3.692293 6 7 8 9 10 6 H 0.000000 7 C 2.245470 0.000000 8 H 2.901202 1.067166 0.000000 9 H 4.914177 3.422038 3.096990 0.000000 10 H 3.097004 4.296649 4.914181 5.017839 0.000000 11 C 3.680941 3.231233 3.012004 2.193141 3.543139 12 H 3.490213 2.871717 2.359166 2.499742 4.206185 13 H 4.713902 4.300741 3.956509 2.517465 4.206685 14 C 3.011991 3.537979 3.680994 3.543139 2.193141 15 H 2.359160 3.363827 3.490324 4.206210 2.499731 16 H 3.956510 4.641336 4.713964 4.206660 2.517477 17 O 2.064254 2.260922 3.321588 4.920961 3.535946 18 O 3.321588 1.404069 2.064254 3.536031 4.920897 19 C 3.259090 2.288996 3.259090 4.531649 4.531549 20 H 3.892907 2.988704 3.892907 5.469769 5.469666 21 H 3.902491 3.000371 3.902491 4.387968 4.387845 22 H 4.870281 3.692285 4.074454 2.490028 4.302488 23 H 4.074504 4.115064 4.870236 4.302488 2.490028 11 12 13 14 15 11 C 0.000000 12 H 1.109074 0.000000 13 H 1.111601 1.765384 0.000000 14 C 1.543288 2.179355 2.174640 0.000000 15 H 2.179354 2.280547 2.877288 1.109074 0.000000 16 H 2.174641 2.877311 2.263611 1.111601 1.765384 17 O 4.479761 4.537220 5.573793 4.057828 3.906847 18 O 4.057857 3.906863 5.077776 4.479777 4.537277 19 C 4.772720 4.829168 5.833451 4.772706 4.829180 20 H 5.792894 5.741905 6.863515 5.792881 5.741919 21 H 4.814923 5.100821 5.794781 4.814899 5.100819 22 H 3.500561 4.157653 4.108873 4.005040 4.783465 23 H 4.005041 4.783437 4.736733 3.500560 4.157666 16 17 18 19 20 16 H 0.000000 17 O 5.077743 0.000000 18 O 5.573803 2.334137 0.000000 19 C 5.833426 1.457929 1.457929 0.000000 20 H 6.863492 2.081931 2.081932 1.097458 0.000000 21 H 5.794738 2.083507 2.083507 1.097391 1.867360 22 H 4.736702 3.981236 3.181689 3.385841 4.350881 23 H 4.108857 3.181687 3.981149 3.385768 4.350810 21 22 23 21 H 0.000000 22 H 2.686523 0.000000 23 H 2.686417 2.453479 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): 1.7980790 0.9150259 0.8689755 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 370.5417249390 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.527677495111E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.18D-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-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 0.001166548 -0.000001693 0.000570692 2 6 0.001620504 -0.000012493 0.000922198 3 6 0.001620436 0.000012487 0.000922150 4 6 0.001166520 0.000001682 0.000570678 5 6 -0.002035979 0.000000925 -0.001286254 6 1 -0.000202235 0.000001474 -0.000136411 7 6 -0.002035972 -0.000000924 -0.001286241 8 1 -0.000202234 -0.000001474 -0.000136409 9 1 0.000183416 -0.000003571 0.000112346 10 1 0.000183426 0.000003571 0.000112354 11 6 0.001111535 0.000001637 0.000540355 12 1 0.000031686 -0.000006617 0.000068864 13 1 0.000091052 0.000002510 -0.000016412 14 6 0.001111612 -0.000001643 0.000540398 15 1 0.000031699 0.000006612 0.000068863 16 1 0.000091063 -0.000002507 -0.000016402 17 8 -0.001886511 0.000013671 -0.000978823 18 8 -0.001886497 -0.000013660 -0.000978798 19 6 -0.000424134 0.000000012 0.000197937 20 1 -0.000032509 0.000000004 0.000162900 21 1 0.000099363 -0.000000001 -0.000051797 22 1 0.000098604 -0.000000887 0.000048905 23 1 0.000098607 0.000000886 0.000048905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035979 RMS 0.000707501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004360756 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # OF POINTS ALONG THE PATH = 46 # 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 0.709583 -0.730955 1.472784 2 6 0 1.383734 -1.420932 0.540476 3 6 0 1.383806 1.420947 0.540367 4 6 0 0.709623 0.731076 1.472729 5 6 0 -0.948531 -0.672713 -1.264925 6 1 0 -0.452852 -1.450556 -1.801666 7 6 0 -0.948528 0.672681 -1.264944 8 1 0 -0.452844 1.450506 -1.801708 9 1 0 1.369366 2.509110 0.510263 10 1 0 1.369233 -2.509096 0.510452 11 6 0 2.218595 0.771575 -0.523703 12 1 0 1.888572 1.139791 -1.516543 13 1 0 3.263792 1.132047 -0.409239 14 6 0 2.218573 -0.771683 -0.523630 15 1 0 1.888573 -1.139984 -1.516446 16 1 0 3.263756 -1.132175 -0.409098 17 8 0 -1.829489 -1.167062 -0.289841 18 8 0 -1.829483 1.167063 -0.289874 19 6 0 -2.418319 0.000011 0.355842 20 1 0 -3.496362 0.000011 0.150655 21 1 0 -2.118962 0.000026 1.411702 22 1 0 0.123673 1.226778 2.243548 23 1 0 0.123601 -1.226568 2.243635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841879 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 C 3.201216 3.042822 3.616945 3.494975 0.000000 6 H 3.548394 2.976501 4.135693 4.102747 1.067159 7 C 3.494951 3.616933 3.042833 3.201208 1.345395 8 H 4.102719 4.135698 2.976486 3.548359 2.245418 9 H 3.443803 3.930184 1.088675 2.126736 4.318326 10 H 2.126737 1.088675 3.930184 3.443803 3.449101 11 C 2.919019 2.576151 1.500267 2.502874 3.558942 12 H 3.718303 3.323175 2.136519 3.239246 3.376040 13 H 3.679235 3.309725 2.125926 3.197868 4.661869 14 C 2.502874 1.500267 2.576151 2.919018 3.254207 15 H 3.239261 2.136521 3.323196 3.718327 2.886306 16 H 3.197852 2.125924 3.309702 3.679208 4.322836 17 O 3.121525 3.328465 4.208598 3.627213 1.404014 18 O 3.627160 4.208558 3.328510 3.121524 2.260879 19 C 3.400829 4.063099 4.063159 3.400870 2.289043 20 H 4.469039 5.097683 5.097742 4.469077 2.991299 21 H 2.922110 3.879051 3.879127 2.922165 2.997802 22 H 2.184053 3.390955 2.127549 1.087759 4.131231 23 H 1.087759 2.127549 3.390955 2.184053 3.710285 6 7 8 9 10 6 H 0.000000 7 C 2.245418 0.000000 8 H 2.901062 1.067159 0.000000 9 H 4.934009 3.449125 3.128307 0.000000 10 H 3.128321 4.318305 4.934014 5.018206 0.000000 11 C 3.702389 3.254211 3.038228 2.193013 3.543119 12 H 3.503350 2.886284 2.379095 2.500510 4.206281 13 H 4.735201 4.322833 3.981679 2.516076 4.206318 14 C 3.038216 3.558970 3.702442 3.543119 2.193013 15 H 2.379091 3.376115 3.503462 4.206306 2.500499 16 H 3.981681 4.661901 4.735264 4.206293 2.516088 17 O 2.064247 2.260880 3.321529 4.938328 3.559964 18 O 3.321529 1.404014 2.064247 3.560048 4.938264 19 C 3.259148 2.289043 3.259148 4.545985 4.545885 20 H 3.895980 2.991298 3.895980 5.486365 5.486264 21 H 3.899468 2.997802 3.899467 4.390504 4.390381 22 H 4.885106 3.710277 4.092252 2.490061 4.302534 23 H 4.092302 4.131191 4.885060 4.302534 2.490061 11 12 13 14 15 11 C 0.000000 12 H 1.109157 0.000000 13 H 1.111521 1.765618 0.000000 14 C 1.543258 2.179108 2.174801 0.000000 15 H 2.179107 2.279775 2.877370 1.109157 0.000000 16 H 2.174801 2.877394 2.264222 1.111521 1.765618 17 O 4.494440 4.544266 5.589425 4.074038 3.915262 18 O 4.074067 3.915277 5.094793 4.494456 4.544324 19 C 4.782246 4.832622 5.844077 4.782232 4.832635 20 H 5.806100 5.751188 6.877112 5.806088 5.751203 21 H 4.812014 5.092545 5.794078 4.811991 5.092544 22 H 3.500512 4.154602 4.111764 4.004963 4.780584 23 H 4.004964 4.780556 4.739368 3.500512 4.154615 16 17 18 19 20 16 H 0.000000 17 O 5.094760 0.000000 18 O 5.589436 2.334125 0.000000 19 C 5.844053 1.457973 1.457973 0.000000 20 H 6.877090 2.081961 2.081961 1.097396 0.000000 21 H 5.794035 2.083540 2.083539 1.097477 1.867477 22 H 4.739337 3.995419 3.199470 3.395602 4.357730 23 H 4.111748 3.199469 3.995331 3.395529 4.357659 21 22 23 21 H 0.000000 22 H 2.688177 0.000000 23 H 2.688072 2.453346 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): 1.7941679 0.9069692 0.8625982 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 370.0098731991 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000419 0.000000 0.000267 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=911009. 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) = -0.531891474087E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=1.18D-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=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-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 0.001106297 -0.000000332 0.000549232 2 6 0.001418367 -0.000008320 0.000790350 3 6 0.001418308 0.000008313 0.000790309 4 6 0.001106274 0.000000321 0.000549222 5 6 -0.001824882 0.000000793 -0.001134141 6 1 -0.000181121 0.000001460 -0.000120220 7 6 -0.001824877 -0.000000789 -0.001134133 8 1 -0.000181121 -0.000001461 -0.000120218 9 1 0.000153769 -0.000002473 0.000091952 10 1 0.000153777 0.000002473 0.000091958 11 6 0.001018981 0.000001061 0.000493048 12 1 0.000037417 -0.000005115 0.000059654 13 1 0.000083693 0.000002080 -0.000006519 14 6 0.001019056 -0.000001066 0.000493092 15 1 0.000037431 0.000005110 0.000059654 16 1 0.000083705 -0.000002077 -0.000006507 17 8 -0.001733393 0.000013880 -0.000892670 18 8 -0.001733383 -0.000013870 -0.000892648 19 6 -0.000407310 0.000000011 0.000151201 20 1 -0.000026727 0.000000003 0.000143498 21 1 0.000084859 -0.000000001 -0.000052948 22 1 0.000095440 -0.000000829 0.000048417 23 1 0.000095441 0.000000828 0.000048417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824882 RMS 0.000638713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004683110 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96127 # OF POINTS ALONG THE PATH = 47 # 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 0.717886 -0.730951 1.476925 2 6 0 1.394012 -1.420965 0.546159 3 6 0 1.394083 1.420981 0.546049 4 6 0 0.717926 0.731073 1.476871 5 6 0 -0.961877 -0.672710 -1.273214 6 1 0 -0.468420 -1.450485 -1.812089 7 6 0 -0.961874 0.672678 -1.273233 8 1 0 -0.468413 1.450435 -1.812130 9 1 0 1.382384 2.509241 0.517939 10 1 0 1.382252 -2.509227 0.518128 11 6 0 2.226115 0.771562 -0.520051 12 1 0 1.892001 1.139450 -1.511725 13 1 0 3.271559 1.132318 -0.409461 14 6 0 2.226094 -0.771670 -0.519978 15 1 0 1.892003 -1.139643 -1.511628 16 1 0 3.271524 -1.132445 -0.409318 17 8 0 -1.839074 -1.167053 -0.294814 18 8 0 -1.839068 1.167054 -0.294847 19 6 0 -2.421411 0.000011 0.356840 20 1 0 -3.501417 0.000011 0.162615 21 1 0 -2.111144 0.000026 1.409636 22 1 0 0.132291 1.226708 2.247973 23 1 0 0.132219 -1.226498 2.248060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 C 3.223082 3.069237 3.639204 3.515012 0.000000 6 H 3.569687 3.005138 4.156326 4.121149 1.067155 7 C 3.514988 3.639193 3.069247 3.223075 1.345388 8 H 4.121121 4.156332 3.005124 3.569651 2.245369 9 H 3.443844 3.930325 1.088686 2.126720 4.339194 10 H 2.126720 1.088686 3.930325 3.443844 3.475146 11 C 2.918941 2.576117 1.500198 2.502793 3.580010 12 H 3.716044 3.322441 2.135795 3.236809 3.389017 13 H 3.681232 3.310234 2.126321 3.200045 4.682539 14 C 2.502793 1.500198 2.576116 2.918940 3.277242 15 H 3.236824 2.135796 3.322463 3.716068 2.901637 16 H 3.200028 2.126319 3.310211 3.681205 4.345038 17 O 3.141224 3.350306 4.225905 3.644173 1.403965 18 O 3.644120 4.225865 3.350350 3.141223 2.260840 19 C 3.412343 4.075839 4.075898 3.412383 2.289076 20 H 4.479312 5.111898 5.111956 4.479350 2.993898 21 H 2.922716 3.879553 3.879628 2.922771 2.995175 22 H 2.184002 3.390912 2.127535 1.087760 4.147740 23 H 1.087760 2.127535 3.390912 2.184003 3.728686 6 7 8 9 10 6 H 0.000000 7 C 2.245369 0.000000 8 H 2.900920 1.067155 0.000000 9 H 4.953174 3.475170 3.158439 0.000000 10 H 3.158454 4.339173 4.953180 5.018468 0.000000 11 C 3.723892 3.277245 3.064444 2.192906 3.543091 12 H 3.517040 2.901613 2.399689 2.501114 4.206304 13 H 4.756646 4.345034 4.007002 2.514949 4.206037 14 C 3.064432 3.580038 3.723946 3.543091 2.192906 15 H 2.399687 3.389093 3.517154 4.206330 2.501103 16 H 4.007006 4.682571 4.756709 4.206012 2.514962 17 O 2.064255 2.260840 3.321477 4.955149 3.583189 18 O 3.321476 1.403965 2.064255 3.583272 4.955085 19 C 3.259196 2.289076 3.259196 4.559720 4.559621 20 H 3.899034 2.993898 3.899034 5.502182 5.502081 21 H 3.896413 2.995175 3.896413 4.392724 4.392603 22 H 4.900236 3.728678 4.110394 2.490109 4.302555 23 H 4.110444 4.147700 4.900191 4.302555 2.490109 11 12 13 14 15 11 C 0.000000 12 H 1.109230 0.000000 13 H 1.111453 1.765848 0.000000 14 C 1.543232 2.178890 2.174944 0.000000 15 H 2.178890 2.279094 2.877457 1.109230 0.000000 16 H 2.174944 2.877481 2.264763 1.111453 1.765848 17 O 4.509404 4.552115 5.605249 4.090552 3.924579 18 O 4.090580 3.924593 5.112029 4.509420 4.552175 19 C 4.792048 4.836877 5.854847 4.792035 4.836892 20 H 5.819446 5.761137 6.890761 5.819434 5.761153 21 H 4.809447 5.085058 5.793504 4.809424 5.085059 22 H 3.500460 4.152051 4.114106 4.004882 4.778159 23 H 4.004882 4.778130 4.741506 3.500459 4.152064 16 17 18 19 20 16 H 0.000000 17 O 5.111998 0.000000 18 O 5.605260 2.334107 0.000000 19 C 5.854824 1.458015 1.458015 0.000000 20 H 6.890740 2.081986 2.081986 1.097332 0.000000 21 H 5.793462 2.083566 2.083565 1.097564 1.867598 22 H 4.741475 4.010254 3.218035 3.406253 4.365471 23 H 4.114090 3.218033 4.010167 3.406180 4.365400 21 22 23 21 H 0.000000 22 H 2.690829 0.000000 23 H 2.690724 2.453205 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): 1.7903634 0.8989326 0.8561895 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 369.4779119495 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.535682455686E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.18D-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=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-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 0.001038785 0.000000474 0.000521702 2 6 0.001246039 -0.000005644 0.000681129 3 6 0.001245987 0.000005637 0.000681095 4 6 0.001038769 -0.000000485 0.000521694 5 6 -0.001635388 0.000000670 -0.001001242 6 1 -0.000162152 0.000001426 -0.000105972 7 6 -0.001635385 -0.000000667 -0.001001234 8 1 -0.000162152 -0.000001426 -0.000105970 9 1 0.000129872 -0.000001648 0.000075823 10 1 0.000129879 0.000001647 0.000075828 11 6 0.000929152 0.000000680 0.000446814 12 1 0.000040184 -0.000003957 0.000051790 13 1 0.000076500 0.000001710 0.000000050 14 6 0.000929226 -0.000000685 0.000446860 15 1 0.000040199 0.000003951 0.000051790 16 1 0.000076511 -0.000001705 0.000000063 17 8 -0.001581826 0.000013841 -0.000806989 18 8 -0.001581820 -0.000013830 -0.000806973 19 6 -0.000392703 0.000000009 0.000108144 20 1 -0.000022318 0.000000003 0.000124468 21 1 0.000070609 -0.000000001 -0.000052726 22 1 0.000091015 -0.000000770 0.000046927 23 1 0.000091015 0.000000769 0.000046927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635388 RMS 0.000575765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004988227 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21913 # OF POINTS ALONG THE PATH = 48 # 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 0.726525 -0.730947 1.481269 2 6 0 1.404074 -1.420986 0.551628 3 6 0 1.404144 1.421002 0.551518 4 6 0 0.726565 0.731068 1.481214 5 6 0 -0.975179 -0.672708 -1.281361 6 1 0 -0.483921 -1.450414 -1.822337 7 6 0 -0.975176 0.672676 -1.281380 8 1 0 -0.483914 1.450364 -1.822379 9 1 0 1.394671 2.509335 0.525022 10 1 0 1.394540 -2.509321 0.525211 11 6 0 2.233728 0.771550 -0.516382 12 1 0 1.896001 1.139149 -1.507014 13 1 0 3.279376 1.132558 -0.409183 14 6 0 2.233707 -0.771658 -0.516309 15 1 0 1.896005 -1.139342 -1.506916 16 1 0 3.279342 -1.132684 -0.409039 17 8 0 -1.848772 -1.167041 -0.299801 18 8 0 -1.848766 1.167042 -0.299834 19 6 0 -2.424733 0.000011 0.357600 20 1 0 -3.506541 0.000012 0.174060 21 1 0 -2.103869 0.000026 1.407304 22 1 0 0.141378 1.226634 2.252701 23 1 0 0.141306 -1.226424 2.252788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 C 3.245198 3.095257 3.661181 3.535300 0.000000 6 H 3.591187 3.033332 4.176722 4.139758 1.067153 7 C 3.535276 3.661171 3.095266 3.245191 1.345384 8 H 4.139730 4.176728 3.033317 3.591152 2.245323 9 H 3.443872 3.930423 1.088697 2.126712 4.359428 10 H 2.126712 1.088697 3.930423 3.443872 3.500346 11 C 2.918864 2.576080 1.500136 2.502713 3.601133 12 H 3.714130 3.321790 2.135162 3.234752 3.402561 13 H 3.682866 3.310665 2.126650 3.201818 4.703288 14 C 2.502713 1.500136 2.576080 2.918863 3.300310 15 H 3.234767 2.135164 3.321813 3.714155 2.917588 16 H 3.201801 2.126648 3.310642 3.682839 4.367319 17 O 3.161415 3.372006 4.243133 3.661584 1.403920 18 O 3.661532 4.243094 3.372050 3.161414 2.260803 19 C 3.424523 4.088599 4.088658 3.424563 2.289094 20 H 4.490206 5.126006 5.126063 4.490244 2.996431 21 H 2.924196 3.880350 3.880425 2.924250 2.992562 22 H 2.183948 3.390862 2.127530 1.087760 4.164588 23 H 1.087760 2.127530 3.390862 2.183948 3.747446 6 7 8 9 10 6 H 0.000000 7 C 2.245323 0.000000 8 H 2.900778 1.067153 0.000000 9 H 4.971802 3.500369 3.187599 0.000000 10 H 3.187614 4.359407 4.971808 5.018656 0.000000 11 C 3.745431 3.300312 3.090630 2.192815 3.543059 12 H 3.531189 2.917561 2.420807 2.501582 4.206273 13 H 4.778196 4.367314 4.032428 2.514034 4.205827 14 C 3.090619 3.601162 3.745486 3.543059 2.192815 15 H 2.420806 3.402639 3.531304 4.206299 2.501570 16 H 4.032433 4.703321 4.778260 4.205801 2.514047 17 O 2.064276 2.260803 3.321429 4.971519 3.605750 18 O 3.321429 1.403919 2.064276 3.605832 4.971457 19 C 3.259235 2.289094 3.259235 4.573028 4.572930 20 H 3.901996 2.996431 3.901996 5.517406 5.517305 21 H 3.893403 2.992562 3.893403 4.394865 4.394744 22 H 4.915641 3.747438 4.128840 2.490169 4.302558 23 H 4.128889 4.164548 4.915596 4.302557 2.490169 11 12 13 14 15 11 C 0.000000 12 H 1.109297 0.000000 13 H 1.111395 1.766070 0.000000 14 C 1.543208 2.178698 2.175072 0.000000 15 H 2.178698 2.278491 2.877545 1.109296 0.000000 16 H 2.175072 2.877570 2.265242 1.111395 1.766070 17 O 4.524583 4.560614 5.621212 4.107291 3.934622 18 O 4.107318 3.934633 5.129423 4.524600 4.560675 19 C 4.802122 4.841814 5.865789 4.802110 4.841831 20 H 5.832896 5.771578 6.904456 5.832884 5.771595 21 H 4.807345 5.078366 5.793235 4.807322 5.078368 22 H 3.500408 4.149917 4.116007 4.004801 4.776116 23 H 4.004802 4.776086 4.743245 3.500407 4.149931 16 17 18 19 20 16 H 0.000000 17 O 5.129393 0.000000 18 O 5.621224 2.334083 0.000000 19 C 5.865766 1.458053 1.458053 0.000000 20 H 6.904435 2.082008 2.082008 1.097267 0.000000 21 H 5.793194 2.083585 2.083585 1.097648 1.867721 22 H 4.743213 4.025624 3.237230 3.417739 4.374090 23 H 4.115991 3.237229 4.025537 3.417666 4.374020 21 22 23 21 H 0.000000 22 H 2.694512 0.000000 23 H 2.694408 2.453059 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): 1.7866606 0.8909274 0.8497601 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 368.9463647584 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000429 0.000000 0.000264 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=911009. 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) = -0.539089574284E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=1.18D-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=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-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 0.000966536 0.000000881 0.000489630 2 6 0.001098648 -0.000003923 0.000590513 3 6 0.001098605 0.000003916 0.000590483 4 6 0.000966527 -0.000000891 0.000489628 5 6 -0.001464781 0.000000554 -0.000884589 6 1 -0.000145123 0.000001378 -0.000093424 7 6 -0.001464779 -0.000000549 -0.000884583 8 1 -0.000145123 -0.000001378 -0.000093423 9 1 0.000110659 -0.000001081 0.000063158 10 1 0.000110665 0.000001081 0.000063162 11 6 0.000842843 0.000000461 0.000402320 12 1 0.000040703 -0.000003079 0.000045106 13 1 0.000069516 0.000001394 0.000004058 14 6 0.000842918 -0.000000465 0.000402367 15 1 0.000040719 0.000003072 0.000045106 16 1 0.000069527 -0.000001388 0.000004072 17 8 -0.001434182 0.000013486 -0.000723838 18 8 -0.001434180 -0.000013476 -0.000723825 19 6 -0.000379060 0.000000009 0.000069688 20 1 -0.000019109 0.000000002 0.000106336 21 1 0.000057113 -0.000000001 -0.000051295 22 1 0.000085679 -0.000000710 0.000044675 23 1 0.000085678 0.000000709 0.000044673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464781 RMS 0.000518022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005241566 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47700 # OF POINTS ALONG THE PATH = 49 # 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 0.735448 -0.730941 1.485782 2 6 0 1.413974 -1.420999 0.556928 3 6 0 1.414044 1.421014 0.556818 4 6 0 0.735488 0.731063 1.485728 5 6 0 -0.988448 -0.672707 -1.289385 6 1 0 -0.499368 -1.450344 -1.832433 7 6 0 -0.988444 0.672675 -1.289405 8 1 0 -0.499361 1.450294 -1.832475 9 1 0 1.406391 2.509404 0.531638 10 1 0 1.406260 -2.509389 0.531828 11 6 0 2.241406 0.771539 -0.512712 12 1 0 1.900437 1.138880 -1.502396 13 1 0 3.287229 1.132772 -0.408538 14 6 0 2.241386 -0.771648 -0.512638 15 1 0 1.900443 -1.139075 -1.502298 16 1 0 3.287196 -1.132898 -0.408392 17 8 0 -1.858539 -1.167027 -0.304772 18 8 0 -1.858533 1.167028 -0.304806 19 6 0 -2.428309 0.000011 0.358106 20 1 0 -3.511751 0.000012 0.184872 21 1 0 -2.097254 0.000026 1.404726 22 1 0 0.150856 1.226558 2.257681 23 1 0 0.150784 -1.226348 2.257767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842013 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 C 3.267531 3.120969 3.682948 3.555809 0.000000 6 H 3.612875 3.061175 4.196947 4.158557 1.067154 7 C 3.555785 3.682938 3.120977 3.267524 1.345382 8 H 4.158530 4.196953 3.061159 3.612840 2.245280 9 H 3.443892 3.930491 1.088708 2.126710 4.379179 10 H 2.126710 1.088708 3.930491 3.443892 3.524890 11 C 2.918791 2.576043 1.500080 2.502637 3.622295 12 H 3.712498 3.321211 2.134605 3.233003 3.416559 13 H 3.684218 3.311035 2.126926 3.203279 4.724094 14 C 2.502637 1.500080 2.576043 2.918790 3.323395 15 H 3.233019 2.134607 3.321234 3.712524 2.934028 16 H 3.203262 2.126924 3.311011 3.684190 4.389653 17 O 3.181985 3.393579 4.260293 3.679349 1.403879 18 O 3.679297 4.260255 3.393622 3.181984 2.260768 19 C 3.437340 4.101456 4.101514 3.437379 2.289100 20 H 4.501707 5.140085 5.140142 4.501744 2.998841 21 H 2.926616 3.881597 3.881671 2.926671 2.990026 22 H 2.183891 3.390809 2.127532 1.087760 4.181734 23 H 1.087760 2.127532 3.390809 2.183891 3.766519 6 7 8 9 10 6 H 0.000000 7 C 2.245280 0.000000 8 H 2.900637 1.067154 0.000000 9 H 4.990025 3.524912 3.215996 0.000000 10 H 3.216012 4.379159 4.990031 5.018793 0.000000 11 C 3.766998 3.323396 3.116775 2.192736 3.543025 12 H 3.545712 2.933999 2.442327 2.501941 4.206204 13 H 4.799822 4.389647 4.057916 2.513284 4.205671 14 C 3.116765 3.622325 3.767053 3.543025 2.192736 15 H 2.442329 3.416640 3.545829 4.206231 2.501929 16 H 4.057923 4.724128 4.799886 4.205645 2.513297 17 O 2.064307 2.260768 3.321387 4.987534 3.627775 18 O 3.321387 1.403879 2.064307 3.627856 4.987472 19 C 3.259265 2.289100 3.259264 4.586075 4.585978 20 H 3.904805 2.998841 3.904805 5.532216 5.532117 21 H 3.890503 2.990026 3.890502 4.397134 4.397014 22 H 4.931291 3.766511 4.147555 2.490238 4.302547 23 H 4.147604 4.181694 4.931246 4.302547 2.490237 11 12 13 14 15 11 C 0.000000 12 H 1.109357 0.000000 13 H 1.111345 1.766283 0.000000 14 C 1.543187 2.178528 2.175187 0.000000 15 H 2.178528 2.277955 2.877634 1.109357 0.000000 16 H 2.175188 2.877659 2.265670 1.111345 1.766283 17 O 4.539916 4.569619 5.637267 4.124188 3.945225 18 O 4.124214 3.945235 5.146922 4.539934 4.569683 19 C 4.812465 4.847323 5.876927 4.812454 4.847341 20 H 5.846426 5.782360 6.918195 5.846415 5.782379 21 H 4.805806 5.072463 5.793419 4.805785 5.072467 22 H 3.500360 4.148120 4.117566 4.004723 4.774381 23 H 4.004724 4.774351 4.744673 3.500359 4.148134 16 17 18 19 20 16 H 0.000000 17 O 5.146892 0.000000 18 O 5.637280 2.334055 0.000000 19 C 5.876905 1.458089 1.458089 0.000000 20 H 6.918175 2.082028 2.082028 1.097204 0.000000 21 H 5.793377 2.083598 2.083598 1.097730 1.867846 22 H 4.744640 4.041421 3.256920 3.429999 4.383566 23 H 4.117550 3.256917 4.041335 3.429927 4.383495 21 22 23 21 H 0.000000 22 H 2.699243 0.000000 23 H 2.699139 2.452906 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): 1.7830553 0.8829624 0.8433186 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 368.4156353323 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.542147080571E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 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=1.18D-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=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-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 0.000891864 0.000001030 0.000454597 2 6 0.000971711 -0.000002806 0.000514811 3 6 0.000971676 0.000002799 0.000514788 4 6 0.000891860 -0.000001041 0.000454597 5 6 -0.001310716 0.000000440 -0.000781698 6 1 -0.000129822 0.000001327 -0.000082345 7 6 -0.001310717 -0.000000434 -0.000781694 8 1 -0.000129823 -0.000001326 -0.000082345 9 1 0.000095142 -0.000000719 0.000053207 10 1 0.000095147 0.000000718 0.000053210 11 6 0.000760764 0.000000360 0.000360128 12 1 0.000039628 -0.000002424 0.000039423 13 1 0.000062804 0.000001127 0.000006201 14 6 0.000760839 -0.000000363 0.000360178 15 1 0.000039645 0.000002416 0.000039423 16 1 0.000062815 -0.000001121 0.000006216 17 8 -0.001292459 0.000012831 -0.000644799 18 8 -0.001292460 -0.000012821 -0.000644790 19 6 -0.000365291 0.000000007 0.000036484 20 1 -0.000016866 0.000000002 0.000089523 21 1 0.000044758 -0.000000001 -0.000048890 22 1 0.000079750 -0.000000650 0.000041887 23 1 0.000079749 0.000000649 0.000041886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310717 RMS 0.000464998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005427106 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73487 # OF POINTS ALONG THE PATH = 50 # 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 0.744607 -0.730936 1.490435 2 6 0 1.423761 -1.421005 0.562101 3 6 0 1.423831 1.421020 0.561991 4 6 0 0.744647 0.731057 1.490380 5 6 0 -1.001692 -0.672707 -1.297305 6 1 0 -0.514778 -1.450275 -1.842399 7 6 0 -1.001689 0.672675 -1.297324 8 1 0 -0.514771 1.450225 -1.842440 9 1 0 1.417688 2.509454 0.537899 10 1 0 1.417558 -2.509440 0.538090 11 6 0 2.249128 0.771530 -0.509055 12 1 0 1.905193 1.138640 -1.497860 13 1 0 3.295106 1.132965 -0.407638 14 6 0 2.249109 -0.771639 -0.508980 15 1 0 1.905201 -1.138835 -1.497762 16 1 0 3.295074 -1.133090 -0.407490 17 8 0 -1.868340 -1.167011 -0.309704 18 8 0 -1.868334 1.167012 -0.309737 19 6 0 -2.432154 0.000012 0.358348 20 1 0 -3.517065 0.000012 0.194963 21 1 0 -2.091389 0.000026 1.401929 22 1 0 0.160657 1.226480 2.262864 23 1 0 0.160585 -1.226270 2.262951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 C 3.290052 3.146453 3.704570 3.576513 0.000000 6 H 3.634732 3.088756 4.217064 4.177532 1.067157 7 C 3.576489 3.704560 3.146461 3.290045 1.345382 8 H 4.177505 4.217071 3.088741 3.634698 2.245241 9 H 3.443906 3.930538 1.088718 2.126711 4.398582 10 H 2.126712 1.088718 3.930538 3.443906 3.548948 11 C 2.918723 2.576007 1.500030 2.502567 3.643487 12 H 3.711088 3.320692 2.134111 3.231497 3.430916 13 H 3.685356 3.311357 2.127163 3.204503 4.744938 14 C 2.502567 1.500030 2.576007 2.918723 3.346484 15 H 3.231513 2.134113 3.320716 3.711115 2.950845 16 H 3.204485 2.127161 3.311332 3.685327 4.412021 17 O 3.202835 3.415039 4.277400 3.697386 1.403841 18 O 3.697335 4.277362 3.415081 3.202835 2.260735 19 C 3.450756 4.114473 4.114531 3.450796 2.289095 20 H 4.513799 5.154206 5.154263 4.513836 3.001085 21 H 2.930019 3.883416 3.883490 2.930073 2.987619 22 H 2.183832 3.390752 2.127540 1.087759 4.199139 23 H 1.087759 2.127539 3.390752 2.183832 3.785860 6 7 8 9 10 6 H 0.000000 7 C 2.245241 0.000000 8 H 2.900500 1.067157 0.000000 9 H 5.007963 3.548970 3.243822 0.000000 10 H 3.243837 4.398563 5.007970 5.018894 0.000000 11 C 3.788589 3.346484 3.142878 2.192666 3.542991 12 H 3.560540 2.950813 2.464152 2.502221 4.206111 13 H 4.821502 4.412012 4.083439 2.512660 4.205556 14 C 3.142869 3.643517 3.788645 3.542991 2.192666 15 H 2.464156 3.430999 3.560660 4.206138 2.502208 16 H 4.083448 4.744973 4.821568 4.205528 2.512673 17 O 2.064346 2.260735 3.321349 5.003280 3.649383 18 O 3.321349 1.403841 2.064346 3.649463 5.003219 19 C 3.259287 2.289095 3.259287 4.599003 4.598906 20 H 3.907416 3.001085 3.907416 5.546773 5.546673 21 H 3.887767 2.987619 3.887767 4.399704 4.399585 22 H 4.947162 3.785853 4.166508 2.490311 4.302528 23 H 4.166556 4.199099 4.947117 4.302528 2.490311 11 12 13 14 15 11 C 0.000000 12 H 1.109413 0.000000 13 H 1.111301 1.766487 0.000000 14 C 1.543169 2.178377 2.175292 0.000000 15 H 2.178377 2.277475 2.877722 1.109413 0.000000 16 H 2.175292 2.877748 2.266055 1.111301 1.766487 17 O 4.555352 4.579006 5.653376 4.141186 3.956247 18 O 4.141211 3.956254 5.164480 4.555371 4.579072 19 C 4.823073 4.853304 5.888279 4.823062 4.853325 20 H 5.860022 5.793358 6.931982 5.860012 5.793380 21 H 4.804910 5.067335 5.794170 4.804889 5.067340 22 H 3.500317 4.146584 4.118870 4.004651 4.772887 23 H 4.004651 4.772856 4.745867 3.500317 4.146599 16 17 18 19 20 16 H 0.000000 17 O 5.164452 0.000000 18 O 5.653389 2.334023 0.000000 19 C 5.888257 1.458123 1.458123 0.000000 20 H 6.931963 2.082048 2.082048 1.097144 0.000000 21 H 5.794129 2.083605 2.083605 1.097807 1.867971 22 H 4.745833 4.057553 3.276983 3.442975 4.393868 23 H 4.118853 3.276980 4.057467 3.442902 4.393797 21 22 23 21 H 0.000000 22 H 2.705016 0.000000 23 H 2.704912 2.452750 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): 1.7795436 0.8750444 0.8368722 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 367.8860483065 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000425 0.000000 0.000250 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=911009. 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) = -0.544885476539E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 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=1.18D-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=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-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 0.000816762 0.000001022 0.000418041 2 6 0.000861300 -0.000002069 0.000450837 3 6 0.000861272 0.000002062 0.000450819 4 6 0.000816762 -0.000001032 0.000418043 5 6 -0.001171203 0.000000331 -0.000690508 6 1 -0.000116043 0.000001276 -0.000072529 7 6 -0.001171204 -0.000000325 -0.000690504 8 1 -0.000116043 -0.000001276 -0.000072528 9 1 0.000082466 -0.000000499 0.000045317 10 1 0.000082469 0.000000499 0.000045319 11 6 0.000683488 0.000000334 0.000320673 12 1 0.000037518 -0.000001937 0.000034567 13 1 0.000056427 0.000000903 0.000007076 14 6 0.000683565 -0.000000338 0.000320725 15 1 0.000037536 0.000001929 0.000034567 16 1 0.000056438 -0.000000897 0.000007092 17 8 -0.001158222 0.000011939 -0.000570992 18 8 -0.001158227 -0.000011929 -0.000570986 19 6 -0.000350552 0.000000006 0.000008862 20 1 -0.000015331 0.000000002 0.000074335 21 1 0.000033813 -0.000000001 -0.000045772 22 1 0.000073506 -0.000000588 0.000038774 23 1 0.000073504 0.000000587 0.000038772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171204 RMS 0.000416315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005542533 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99274 # OF POINTS ALONG THE PATH = 51 # 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 0.753963 -0.730930 1.495200 2 6 0 1.433475 -1.421007 0.567180 3 6 0 1.433545 1.421022 0.567069 4 6 0 0.754003 0.731050 1.495146 5 6 0 -1.014922 -0.672708 -1.305133 6 1 0 -0.530165 -1.450208 -1.852254 7 6 0 -1.014919 0.672676 -1.305153 8 1 0 -0.530158 1.450158 -1.852295 9 1 0 1.428683 2.509492 0.543899 10 1 0 1.428553 -2.509478 0.544089 11 6 0 2.256878 0.771522 -0.505417 12 1 0 1.910174 1.138423 -1.493392 13 1 0 3.302996 1.133140 -0.406572 14 6 0 2.256859 -0.771630 -0.505342 15 1 0 1.910185 -1.138619 -1.493294 16 1 0 3.302966 -1.133265 -0.406422 17 8 0 -1.878146 -1.166994 -0.314578 18 8 0 -1.878140 1.166995 -0.314612 19 6 0 -2.436277 0.000012 0.358326 20 1 0 -3.522496 0.000012 0.204283 21 1 0 -2.086327 0.000026 1.398939 22 1 0 0.170722 1.226401 2.268210 23 1 0 0.170650 -1.226191 2.268296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440114 2.842029 0.000000 4 C 1.461980 2.440114 1.341329 0.000000 5 C 3.312735 3.171775 3.726103 3.597388 0.000000 6 H 3.656747 3.116151 4.237127 4.196673 1.067162 7 C 3.597364 3.726093 3.171784 3.312728 1.345384 8 H 4.196646 4.237134 3.116136 3.656713 2.245204 9 H 3.443916 3.930571 1.088728 2.126716 4.417751 10 H 2.126716 1.088728 3.930571 3.443916 3.572663 11 C 2.918661 2.575974 1.499985 2.502504 3.664699 12 H 3.709850 3.320223 2.133668 3.230177 3.445551 13 H 3.686335 3.311642 2.127370 3.205554 4.765807 14 C 2.502504 1.499985 2.575973 2.918661 3.369571 15 H 3.230194 2.133670 3.320248 3.709878 2.967950 16 H 3.205535 2.127367 3.311616 3.686305 4.434405 17 O 3.223887 3.436402 4.294465 3.715627 1.403807 18 O 3.715576 4.294427 3.436444 3.223887 2.260705 19 C 3.464735 4.127698 4.127755 3.464775 2.289082 20 H 4.526461 5.168427 5.168484 4.526499 3.003135 21 H 2.934418 3.885893 3.885967 2.934472 2.985379 22 H 2.183771 3.390695 2.127552 1.087757 4.216770 23 H 1.087757 2.127552 3.390695 2.183771 3.805433 6 7 8 9 10 6 H 0.000000 7 C 2.245204 0.000000 8 H 2.900366 1.067162 0.000000 9 H 5.025720 3.572684 3.271237 0.000000 10 H 3.271252 4.417732 5.025727 5.018971 0.000000 11 C 3.810205 3.369570 3.168942 2.192604 3.542958 12 H 3.575618 2.967916 2.486204 2.502443 4.206004 13 H 4.843223 4.434395 4.108976 2.512128 4.205468 14 C 3.168935 3.664731 3.810262 3.542958 2.192604 15 H 2.486212 3.445638 3.575741 4.206033 2.502429 16 H 4.108987 4.765844 4.843290 4.205440 2.512142 17 O 2.064390 2.260705 3.321315 5.018830 3.670672 18 O 3.321314 1.403807 2.064390 3.670751 5.018769 19 C 3.259303 2.289082 3.259303 4.611924 4.611828 20 H 3.909799 3.003135 3.909798 5.561205 5.561106 21 H 3.885238 2.985379 3.885237 4.402705 4.402586 22 H 4.963234 3.805427 4.185673 2.490389 4.302502 23 H 4.185720 4.216729 4.963189 4.302502 2.490389 11 12 13 14 15 11 C 0.000000 12 H 1.109465 0.000000 13 H 1.111261 1.766680 0.000000 14 C 1.543152 2.178242 2.175387 0.000000 15 H 2.178241 2.277042 2.877808 1.109465 0.000000 16 H 2.175388 2.877835 2.266405 1.111262 1.766680 17 O 4.570852 4.588673 5.669508 4.158242 3.967572 18 O 4.158266 3.967576 5.182062 4.570872 4.588742 19 C 4.833940 4.859678 5.899856 4.833930 4.859702 20 H 5.873676 5.804480 6.945824 5.873666 5.804504 21 H 4.804707 5.062959 5.795569 4.804686 5.062967 22 H 3.500281 4.145248 4.119988 4.004583 4.771578 23 H 4.004584 4.771545 4.746889 3.500281 4.145263 16 17 18 19 20 16 H 0.000000 17 O 5.182036 0.000000 18 O 5.669522 2.333989 0.000000 19 C 5.899835 1.458154 1.458154 0.000000 20 H 6.945805 2.082068 2.082068 1.097088 0.000000 21 H 5.795529 2.083607 2.083606 1.097880 1.868096 22 H 4.746854 4.073941 3.297322 3.456607 4.404961 23 H 4.119971 3.297318 4.073855 3.456534 4.404889 21 22 23 21 H 0.000000 22 H 2.711807 0.000000 23 H 2.711703 2.452592 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): 1.7761221 0.8671790 0.8304271 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 367.3578851971 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000419 0.000000 0.000241 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=911009. 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) = -0.547332328720E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 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=1.18D-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=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-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 0.000742851 0.000000934 0.000381180 2 6 0.000764152 -0.000001572 0.000395974 3 6 0.000764130 0.000001566 0.000395960 4 6 0.000742858 -0.000000944 0.000381188 5 6 -0.001044569 0.000000229 -0.000609335 6 1 -0.000103596 0.000001232 -0.000063793 7 6 -0.001044571 -0.000000222 -0.000609333 8 1 -0.000103597 -0.000001231 -0.000063793 9 1 0.000071925 -0.000000373 0.000038949 10 1 0.000071927 0.000000372 0.000038950 11 6 0.000611408 0.000000355 0.000284238 12 1 0.000034824 -0.000001574 0.000030383 13 1 0.000050434 0.000000716 0.000007159 14 6 0.000611485 -0.000000359 0.000284292 15 1 0.000034843 0.000001565 0.000030383 16 1 0.000050446 -0.000000709 0.000007177 17 8 -0.001032595 0.000010897 -0.000503094 18 8 -0.001032602 -0.000010887 -0.000503090 19 6 -0.000334266 0.000000006 -0.000013143 20 1 -0.000014249 0.000000001 0.000060950 21 1 0.000024423 0.000000000 -0.000042209 22 1 0.000067171 -0.000000526 0.000035504 23 1 0.000067168 0.000000524 0.000035502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044571 RMS 0.000371659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005598117 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25061 # OF POINTS ALONG THE PATH = 52 # 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 0.763482 -0.730923 1.500057 2 6 0 1.443145 -1.421006 0.572191 3 6 0 1.443214 1.421021 0.572080 4 6 0 0.763522 0.731044 1.500003 5 6 0 -1.028144 -0.672709 -1.312885 6 1 0 -0.545543 -1.450143 -1.862014 7 6 0 -1.028141 0.672678 -1.312904 8 1 0 -0.545536 1.450094 -1.862055 9 1 0 1.439466 2.509522 0.549706 10 1 0 1.439337 -2.509508 0.549897 11 6 0 2.264643 0.771515 -0.501806 12 1 0 1.915313 1.138225 -1.488982 13 1 0 3.310893 1.133302 -0.405408 14 6 0 2.264626 -0.771623 -0.501730 15 1 0 1.915326 -1.138423 -1.488883 16 1 0 3.310864 -1.133425 -0.405255 17 8 0 -1.887936 -1.166977 -0.319386 18 8 0 -1.887930 1.166978 -0.319419 19 6 0 -2.440676 0.000012 0.358045 20 1 0 -3.528057 0.000012 0.212814 21 1 0 -2.082090 0.000026 1.395785 22 1 0 0.181001 1.226320 2.273684 23 1 0 0.180928 -1.226111 2.273770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 C 3.335559 3.196987 3.747587 3.618415 0.000000 6 H 3.678905 3.143418 4.257177 4.215968 1.067169 7 C 3.618391 3.747579 3.196995 3.335551 1.345387 8 H 4.215941 4.257184 3.143403 3.678872 2.245171 9 H 3.443923 3.930594 1.088737 2.126722 4.436772 10 H 2.126722 1.088737 3.930594 3.443923 3.596143 11 C 2.918606 2.575942 1.499945 2.502447 3.685929 12 H 3.708744 3.319795 2.133266 3.229001 3.460409 13 H 3.687198 3.311898 2.127555 3.206478 4.786693 14 C 2.502447 1.499945 2.575942 2.918605 3.392652 15 H 3.229019 2.133268 3.319821 3.708773 2.985277 16 H 3.206458 2.127552 3.311872 3.687167 4.456797 17 O 3.245078 3.457678 4.311497 3.734018 1.403774 18 O 3.733967 4.311460 3.457720 3.245078 2.260676 19 C 3.479236 4.141161 4.141218 3.479276 2.289063 20 H 4.539666 5.182788 5.182844 4.539704 3.004975 21 H 2.939802 3.889077 3.889150 2.939856 2.983332 22 H 2.183709 3.390638 2.127568 1.087755 4.234598 23 H 1.087755 2.127568 3.390638 2.183709 3.825206 6 7 8 9 10 6 H 0.000000 7 C 2.245171 0.000000 8 H 2.900237 1.067169 0.000000 9 H 5.043372 3.596164 3.298365 0.000000 10 H 3.298380 4.436753 5.043380 5.019030 0.000000 11 C 3.831850 3.392649 3.194972 2.192547 3.542925 12 H 3.590907 2.985239 2.508430 2.502626 4.205893 13 H 4.864975 4.456785 4.134516 2.511665 4.205400 14 C 3.194966 3.685962 3.831908 3.542925 2.192548 15 H 2.508440 3.460499 3.591033 4.205923 2.502612 16 H 4.134529 4.786731 4.865044 4.205370 2.511679 17 O 2.064438 2.260676 3.321284 5.034240 3.691719 18 O 3.321284 1.403774 2.064438 3.691798 5.034180 19 C 3.259316 2.289063 3.259316 4.624920 4.624824 20 H 3.911937 3.004975 3.911937 5.575610 5.575511 21 H 3.882940 2.983332 3.882940 4.406220 4.406102 22 H 4.979490 3.825201 4.205029 2.490470 4.302472 23 H 4.205075 4.234557 4.979445 4.302472 2.490470 11 12 13 14 15 11 C 0.000000 12 H 1.109515 0.000000 13 H 1.111225 1.766862 0.000000 14 C 1.543138 2.178120 2.175475 0.000000 15 H 2.178119 2.276648 2.877891 1.109515 0.000000 16 H 2.175476 2.877920 2.266726 1.111226 1.766862 17 O 4.586386 4.598545 5.685640 4.175323 3.979114 18 O 4.175346 3.979115 5.199643 4.586407 4.598617 19 C 4.845058 4.866382 5.911663 4.845049 4.866409 20 H 5.887382 5.815661 6.959725 5.887374 5.815688 21 H 4.805219 5.059309 5.797661 4.805199 5.059319 22 H 3.500251 4.144062 4.120971 4.004522 4.770410 23 H 4.004522 4.770375 4.747789 3.500251 4.144078 16 17 18 19 20 16 H 0.000000 17 O 5.199618 0.000000 18 O 5.685656 2.333955 0.000000 19 C 5.911643 1.458183 1.458183 0.000000 20 H 6.959708 2.082090 2.082090 1.097036 0.000000 21 H 5.797621 2.083604 2.083603 1.097948 1.868219 22 H 4.747752 4.090524 3.317859 3.470836 4.416801 23 H 4.120954 3.317854 4.090438 3.470762 4.416729 21 22 23 21 H 0.000000 22 H 2.719575 0.000000 23 H 2.719470 2.452431 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): 1.7727879 0.8593710 0.8239889 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 366.8314084620 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000412 0.000000 0.000231 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=911009. 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) = -0.549512808519E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 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=1.18D-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=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-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 0.000671363 0.000000813 0.000344962 2 6 0.000677695 -0.000001227 0.000348190 3 6 0.000677681 0.000001220 0.000348181 4 6 0.000671374 -0.000000822 0.000344973 5 6 -0.000929432 0.000000135 -0.000536811 6 1 -0.000092323 0.000001193 -0.000055989 7 6 -0.000929435 -0.000000126 -0.000536810 8 1 -0.000092324 -0.000001193 -0.000055989 9 1 0.000062973 -0.000000301 0.000033689 10 1 0.000062973 0.000000300 0.000033689 11 6 0.000544723 0.000000401 0.000250951 12 1 0.000031880 -0.000001299 0.000026745 13 1 0.000044857 0.000000558 0.000006805 14 6 0.000544805 -0.000000404 0.000251008 15 1 0.000031901 0.000001290 0.000026744 16 1 0.000044869 -0.000000551 0.000006824 17 8 -0.000916235 0.000009802 -0.000441399 18 8 -0.000916244 -0.000009792 -0.000441398 19 6 -0.000316167 0.000000005 -0.000029765 20 1 -0.000013397 0.000000001 0.000049428 21 1 0.000016625 0.000000000 -0.000038444 22 1 0.000060920 -0.000000465 0.000032210 23 1 0.000060916 0.000000464 0.000032208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929435 RMS 0.000330759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005612041 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50849 # OF POINTS ALONG THE PATH = 53 # 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 0.773136 -0.730917 1.504985 2 6 0 1.452790 -1.421004 0.577150 3 6 0 1.452859 1.421019 0.577039 4 6 0 0.773176 0.731038 1.504931 5 6 0 -1.041362 -0.672712 -1.320568 6 1 0 -0.560919 -1.450082 -1.871693 7 6 0 -1.041359 0.672680 -1.320588 8 1 0 -0.560912 1.450033 -1.871734 9 1 0 1.450102 2.509545 0.555373 10 1 0 1.449973 -2.509531 0.555563 11 6 0 2.272417 0.771508 -0.498223 12 1 0 1.920563 1.138044 -1.484620 13 1 0 3.318792 1.133451 -0.404185 14 6 0 2.272401 -0.771617 -0.498146 15 1 0 1.920581 -1.138243 -1.484521 16 1 0 3.318765 -1.133572 -0.404028 17 8 0 -1.897697 -1.166961 -0.324122 18 8 0 -1.897691 1.166962 -0.324155 19 6 0 -2.445344 0.000012 0.357519 20 1 0 -3.533753 0.000012 0.220568 21 1 0 -2.078665 0.000026 1.392494 22 1 0 0.191456 1.226240 2.279259 23 1 0 0.191382 -1.226030 2.279344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 C 3.358503 3.222122 3.769053 3.639575 0.000000 6 H 3.701196 3.170599 4.277243 4.235408 1.067178 7 C 3.639552 3.769045 3.222130 3.358497 1.345392 8 H 4.235382 4.277251 3.170584 3.701164 2.245141 9 H 3.443929 3.930610 1.088745 2.126730 4.455705 10 H 2.126730 1.088745 3.930610 3.443929 3.619465 11 C 2.918556 2.575913 1.499910 2.502397 3.707176 12 H 3.707742 3.319403 2.132900 3.227936 3.475450 13 H 3.687976 3.312133 2.127723 3.207308 4.807591 14 C 2.502397 1.499909 2.575912 2.918556 3.415727 15 H 3.227955 2.132902 3.319430 3.707773 3.002783 16 H 3.207288 2.127720 3.312105 3.687943 4.479191 17 O 3.266361 3.478877 4.328505 3.752519 1.403744 18 O 3.752468 4.328468 3.478919 3.266361 2.260649 19 C 3.494217 4.154873 4.154930 3.494256 2.289039 20 H 4.553381 5.197311 5.197367 4.553419 3.006604 21 H 2.946133 3.892978 3.893051 2.946187 2.981489 22 H 2.183647 3.390581 2.127588 1.087753 4.252601 23 H 1.087753 2.127588 3.390581 2.183647 3.845152 6 7 8 9 10 6 H 0.000000 7 C 2.245141 0.000000 8 H 2.900115 1.067178 0.000000 9 H 5.060978 3.619486 3.325296 0.000000 10 H 3.325310 4.455687 5.060986 5.019076 0.000000 11 C 3.853527 3.415723 3.220975 2.192496 3.542894 12 H 3.606380 3.002741 2.530793 2.502783 4.205783 13 H 4.886756 4.479177 4.160052 2.511252 4.205345 14 C 3.220970 3.707210 3.853587 3.542894 2.192496 15 H 2.530808 3.475544 3.606510 4.205815 2.502768 16 H 4.160068 4.807631 4.886827 4.205313 2.511267 17 O 2.064487 2.260649 3.321257 5.049551 3.712578 18 O 3.321257 1.403743 2.064487 3.712656 5.049491 19 C 3.259328 2.289039 3.259327 4.638039 4.637944 20 H 3.913830 3.006604 3.913830 5.590050 5.589951 21 H 3.880886 2.981489 3.880886 4.410290 4.410172 22 H 4.995915 3.845147 4.224557 2.490552 4.302439 23 H 4.224602 4.252559 4.995869 4.302439 2.490552 11 12 13 14 15 11 C 0.000000 12 H 1.109562 0.000000 13 H 1.111192 1.767034 0.000000 14 C 1.543125 2.178009 2.175557 0.000000 15 H 2.178009 2.276287 2.877971 1.109562 0.000000 16 H 2.175557 2.878001 2.267023 1.111192 1.767034 17 O 4.601937 4.608569 5.701760 4.192410 3.990814 18 O 4.192431 3.990812 5.217205 4.601959 4.608646 19 C 4.856416 4.873371 5.923694 4.856408 4.873401 20 H 5.901142 5.826864 6.973692 5.901134 5.826895 21 H 4.806445 5.056352 5.800453 4.806426 5.056366 22 H 3.500227 4.142992 4.121858 4.004466 4.769350 23 H 4.004466 4.769313 4.748598 3.500227 4.143009 16 17 18 19 20 16 H 0.000000 17 O 5.217181 0.000000 18 O 5.701776 2.333923 0.000000 19 C 5.923676 1.458210 1.458210 0.000000 20 H 6.973675 2.082112 2.082113 1.096991 0.000000 21 H 5.800413 2.083597 2.083597 1.098010 1.868340 22 H 4.748559 4.107257 3.338535 3.485604 4.429337 23 H 4.121840 3.338529 4.107170 3.485530 4.429263 21 22 23 21 H 0.000000 22 H 2.728260 0.000000 23 H 2.728155 2.452270 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): 1.7695382 0.8516246 0.8175629 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 366.3068719396 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000405 0.000000 0.000222 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=911009. 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) = -0.551450041050E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 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=1.18D-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=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-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 0.000603140 0.000000676 0.000310048 2 6 0.000600020 -0.000000977 0.000305995 3 6 0.000600014 0.000000971 0.000305991 4 6 0.000603157 -0.000000685 0.000310062 5 6 -0.000824650 0.000000056 -0.000471840 6 1 -0.000082090 0.000001162 -0.000048997 7 6 -0.000824655 -0.000000047 -0.000471841 8 1 -0.000082092 -0.000001161 -0.000048997 9 1 0.000055211 -0.000000261 0.000029232 10 1 0.000055210 0.000000260 0.000029231 11 6 0.000483456 0.000000452 0.000220810 12 1 0.000028914 -0.000001089 0.000023550 13 1 0.000039711 0.000000425 0.000006257 14 6 0.000483543 -0.000000455 0.000220871 15 1 0.000028937 0.000001079 0.000023549 16 1 0.000039724 -0.000000417 0.000006279 17 8 -0.000809395 0.000008733 -0.000385872 18 8 -0.000809407 -0.000008724 -0.000385871 19 6 -0.000296247 0.000000005 -0.000041465 20 1 -0.000012602 0.000000001 0.000039720 21 1 0.000010358 0.000000000 -0.000034677 22 1 0.000054874 -0.000000403 0.000028985 23 1 0.000054868 0.000000401 0.000028981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824655 RMS 0.000293360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005608503 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76636 # OF POINTS ALONG THE PATH = 54 # 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 0.782902 -0.730911 1.509971 2 6 0 1.462421 -1.421000 0.582069 3 6 0 1.462490 1.421015 0.581958 4 6 0 0.782942 0.731032 1.509917 5 6 0 -1.054581 -0.672714 -1.328192 6 1 0 -0.576302 -1.450024 -1.881300 7 6 0 -1.054578 0.672683 -1.328212 8 1 0 -0.576295 1.449975 -1.881341 9 1 0 1.460631 2.509564 0.560929 10 1 0 1.460501 -2.509550 0.561119 11 6 0 2.280197 0.771503 -0.494667 12 1 0 1.925901 1.137877 -1.480301 13 1 0 3.326693 1.133590 -0.402926 14 6 0 2.280183 -0.771611 -0.494589 15 1 0 1.925923 -1.138078 -1.480201 16 1 0 3.326669 -1.133709 -0.402765 17 8 0 -1.907420 -1.166945 -0.328786 18 8 0 -1.907414 1.166947 -0.328819 19 6 0 -2.450266 0.000012 0.356767 20 1 0 -3.539583 0.000013 0.227583 21 1 0 -2.076016 0.000026 1.389090 22 1 0 0.202053 1.226159 2.284913 23 1 0 0.201978 -1.225950 2.284997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 2.842016 0.000000 4 C 1.461943 2.440049 1.341258 0.000000 5 C 3.381553 3.247203 3.790518 3.660855 0.000000 6 H 3.723610 3.197720 4.297345 4.254986 1.067188 7 C 3.660832 3.790510 3.247211 3.381547 1.345397 8 H 4.254959 4.297354 3.197706 3.723579 2.245114 9 H 3.443933 3.930621 1.088753 2.126738 4.474591 10 H 2.126738 1.088753 3.930621 3.443933 3.642678 11 C 2.918513 2.575886 1.499878 2.502353 3.728441 12 H 3.706823 3.319041 2.132563 3.226961 3.490652 13 H 3.688688 3.312349 2.127878 3.208067 4.828501 14 C 2.502353 1.499878 2.575885 2.918512 3.438797 15 H 3.226982 2.132565 3.319070 3.706857 3.020443 16 H 3.208045 2.127875 3.312319 3.688652 4.501587 17 O 3.287702 3.500004 4.345490 3.771100 1.403714 18 O 3.771049 4.345454 3.500045 3.287703 2.260624 19 C 3.509630 4.168831 4.168887 3.509670 2.289014 20 H 4.567564 5.212003 5.212059 4.567602 3.008028 21 H 2.953352 3.897580 3.897653 2.953406 2.979854 22 H 2.183585 3.390525 2.127610 1.087750 4.270758 23 H 1.087750 2.127610 3.390525 2.183585 3.865248 6 7 8 9 10 6 H 0.000000 7 C 2.245114 0.000000 8 H 2.899998 1.067188 0.000000 9 H 5.078574 3.642700 3.352086 0.000000 10 H 3.352100 4.474572 5.078581 5.019114 0.000000 11 C 3.875244 3.438792 3.246958 2.192448 3.542865 12 H 3.622022 3.020396 2.553277 2.502922 4.205676 13 H 4.908566 4.501570 4.185586 2.510879 4.205297 14 C 3.246955 3.728477 3.875305 3.542865 2.192448 15 H 2.553296 3.490751 3.622158 4.205710 2.502907 16 H 4.185606 4.828543 4.908639 4.205264 2.510895 17 O 2.064536 2.260624 3.321233 5.064788 3.733284 18 O 3.321233 1.403714 2.064536 3.733363 5.064728 19 C 3.259339 2.289014 3.259339 4.651306 4.651210 20 H 3.915486 3.008028 3.915485 5.604561 5.604461 21 H 3.879076 2.979854 3.879076 4.414918 4.414799 22 H 5.012496 3.865246 4.244242 2.490635 4.302404 23 H 4.244285 4.270716 5.012450 4.302404 2.490635 11 12 13 14 15 11 C 0.000000 12 H 1.109608 0.000000 13 H 1.111161 1.767194 0.000000 14 C 1.543114 2.177909 2.175633 0.000000 15 H 2.177908 2.275955 2.878047 1.109607 0.000000 16 H 2.175633 2.878079 2.267299 1.111161 1.767194 17 O 4.617492 4.618716 5.717858 4.209489 4.002638 18 O 4.209509 4.002631 5.234738 4.617516 4.618798 19 C 4.868000 4.880614 5.935941 4.867993 4.880649 20 H 5.914954 5.838074 6.987724 5.914948 5.838110 21 H 4.808358 5.054052 5.803926 4.808340 5.054070 22 H 3.500209 4.142013 4.122672 4.004415 4.768378 23 H 4.004415 4.768338 4.749337 3.500208 4.142031 16 17 18 19 20 16 H 0.000000 17 O 5.234717 0.000000 18 O 5.717876 2.333892 0.000000 19 C 5.935923 1.458236 1.458236 0.000000 20 H 6.987709 2.082137 2.082137 1.096950 0.000000 21 H 5.803886 2.083588 2.083588 1.098068 1.868455 22 H 4.749296 4.124105 3.359308 3.500854 4.442508 23 H 4.122652 3.359300 4.124017 3.500778 4.442433 21 22 23 21 H 0.000000 22 H 2.737791 0.000000 23 H 2.737685 2.452109 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): 1.7663708 0.8439437 0.8111540 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 365.7845222907 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.553165338994E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-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 0.000538711 0.000000543 0.000276861 2 6 0.000529746 -0.000000792 0.000268344 3 6 0.000529749 0.000000785 0.000268346 4 6 0.000538733 -0.000000551 0.000276879 5 6 -0.000729292 -0.000000011 -0.000413540 6 1 -0.000072793 0.000001136 -0.000042721 7 6 -0.000729298 0.000000020 -0.000413542 8 1 -0.000072795 -0.000001135 -0.000042721 9 1 0.000048366 -0.000000237 0.000025375 10 1 0.000048363 0.000000236 0.000025372 11 6 0.000427487 0.000000498 0.000193700 12 1 0.000026064 -0.000000923 0.000020720 13 1 0.000035000 0.000000312 0.000005663 14 6 0.000427580 -0.000000501 0.000193768 15 1 0.000026089 0.000000911 0.000020719 16 1 0.000035014 -0.000000304 0.000005687 17 8 -0.000711961 0.000007754 -0.000336230 18 8 -0.000711977 -0.000007745 -0.000336232 19 6 -0.000274740 0.000000004 -0.000048859 20 1 -0.000011750 0.000000001 0.000031699 21 1 0.000005491 0.000000000 -0.000031056 22 1 0.000049109 -0.000000343 0.000025887 23 1 0.000049102 0.000000342 0.000025882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729298 RMS 0.000259224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005613430 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02424 # OF POINTS ALONG THE PATH = 55 # 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 0.792762 -0.730906 1.515001 2 6 0 1.472043 -1.420996 0.586952 3 6 0 1.472113 1.421011 0.586841 4 6 0 0.792803 0.731026 1.514948 5 6 0 -1.067804 -0.672717 -1.335764 6 1 0 -0.591696 -1.449969 -1.890843 7 6 0 -1.067800 0.672686 -1.335783 8 1 0 -0.591690 1.449920 -1.890885 9 1 0 1.471074 2.509579 0.566395 10 1 0 1.470944 -2.509565 0.566584 11 6 0 2.287984 0.771497 -0.491135 12 1 0 1.931316 1.137723 -1.476017 13 1 0 3.334597 1.133719 -0.401638 14 6 0 2.287972 -0.771606 -0.491055 15 1 0 1.931346 -1.137926 -1.475917 16 1 0 3.334575 -1.133836 -0.401471 17 8 0 -1.917102 -1.166931 -0.333379 18 8 0 -1.917096 1.166933 -0.333412 19 6 0 -2.455419 0.000012 0.355812 20 1 0 -3.545540 0.000013 0.233919 21 1 0 -2.074084 0.000026 1.385593 22 1 0 0.212767 1.226079 2.290625 23 1 0 0.212690 -1.225870 2.290708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 C 3.404695 3.272244 3.811991 3.682242 0.000000 6 H 3.746139 3.224799 4.317494 4.274692 1.067199 7 C 3.682218 3.811984 3.272252 3.404690 1.345402 8 H 4.274666 4.317503 3.224786 3.746108 2.245090 9 H 3.443937 3.930628 1.088760 2.126747 4.493452 10 H 2.126748 1.088760 3.930628 3.443937 3.665812 11 C 2.918474 2.575861 1.499849 2.502314 3.749729 12 H 3.705977 3.318707 2.132253 3.226064 3.506007 13 H 3.689344 3.312550 2.128022 3.208766 4.849426 14 C 2.502314 1.499849 2.575861 2.918473 3.461869 15 H 3.226086 2.132256 3.318739 3.706013 3.038249 16 H 3.208743 2.128019 3.312517 3.689306 4.523988 17 O 3.309077 3.521060 4.362456 3.789741 1.403684 18 O 3.789691 4.362421 3.521102 3.309079 2.260601 19 C 3.525428 4.183019 4.183075 3.525468 2.288988 20 H 4.582170 5.226858 5.226914 4.582209 3.009260 21 H 2.961387 3.902839 3.902911 2.961441 2.978417 22 H 2.183524 3.390470 2.127635 1.087747 4.289054 23 H 1.087747 2.127634 3.390470 2.183524 3.885478 6 7 8 9 10 6 H 0.000000 7 C 2.245090 0.000000 8 H 2.899889 1.067199 0.000000 9 H 5.096181 3.665834 3.378771 0.000000 10 H 3.378783 4.493433 5.096188 5.019144 0.000000 11 C 3.897006 3.461862 3.272931 2.192404 3.542837 12 H 3.637832 3.038195 2.575877 2.503049 4.205576 13 H 4.930411 4.523968 4.211124 2.510536 4.205256 14 C 3.272930 3.749767 3.897070 3.542837 2.192405 15 H 2.575902 3.506113 3.637974 4.205613 2.503032 16 H 4.211149 4.849471 4.930487 4.205219 2.510554 17 O 2.064584 2.260601 3.321213 5.079966 3.753858 18 O 3.321212 1.403684 2.064584 3.753938 5.079906 19 C 3.259351 2.288988 3.259351 4.664721 4.664625 20 H 3.916920 3.009260 3.916919 5.619153 5.619053 21 H 3.877499 2.978417 3.877499 4.420078 4.419960 22 H 5.029222 3.885477 4.264069 2.490718 4.302367 23 H 4.264110 4.289010 5.029175 4.302367 2.490718 11 12 13 14 15 11 C 0.000000 12 H 1.109651 0.000000 13 H 1.111131 1.767343 0.000000 14 C 1.543104 2.177817 2.175703 0.000000 15 H 2.177817 2.275649 2.878118 1.109651 0.000000 16 H 2.175704 2.878153 2.267556 1.111132 1.767343 17 O 4.633049 4.628971 5.733934 4.226558 4.014571 18 O 4.226576 4.014558 5.252242 4.633075 4.629060 19 C 4.879794 4.888091 5.948387 4.879789 4.888132 20 H 5.928820 5.849293 7.001822 5.928815 5.849335 21 H 4.810917 5.052366 5.808037 4.810900 5.052390 22 H 3.500195 4.141112 4.123425 4.004369 4.767481 23 H 4.004369 4.767438 4.750020 3.500194 4.141132 16 17 18 19 20 16 H 0.000000 17 O 5.252222 0.000000 18 O 5.733953 2.333864 0.000000 19 C 5.948371 1.458261 1.458261 0.000000 20 H 7.001808 2.082162 2.082162 1.096915 0.000000 21 H 5.807998 2.083578 2.083578 1.098119 1.868566 22 H 4.749976 4.141043 3.380146 3.516527 4.456249 23 H 4.123404 3.380136 4.140955 3.516450 4.456172 21 22 23 21 H 0.000000 22 H 2.748086 0.000000 23 H 2.747979 2.451950 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): 1.7632837 0.8363313 0.8047666 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 365.2645945381 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.554678378260E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-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 0.000478335 0.000000419 0.000245631 2 6 0.000465931 -0.000000645 0.000234535 3 6 0.000465942 0.000000638 0.000234542 4 6 0.000478367 -0.000000427 0.000245656 5 6 -0.000642585 -0.000000063 -0.000361200 6 1 -0.000064347 0.000001116 -0.000037087 7 6 -0.000642593 0.000000073 -0.000361203 8 1 -0.000064349 -0.000001116 -0.000037087 9 1 0.000042258 -0.000000219 0.000021983 10 1 0.000042254 0.000000218 0.000021979 11 6 0.000376581 0.000000534 0.000169435 12 1 0.000023400 -0.000000788 0.000018196 13 1 0.000030713 0.000000219 0.000005102 14 6 0.000376684 -0.000000536 0.000169510 15 1 0.000023428 0.000000775 0.000018193 16 1 0.000030729 -0.000000210 0.000005129 17 8 -0.000623551 0.000006894 -0.000292031 18 8 -0.000623568 -0.000006885 -0.000292035 19 6 -0.000252035 0.000000004 -0.000052644 20 1 -0.000010776 0.000000000 0.000025181 21 1 0.000001848 0.000000000 -0.000027680 22 1 0.000043671 -0.000000288 0.000022951 23 1 0.000043662 0.000000287 0.000022945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642593 RMS 0.000228122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005652635 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28212 # OF POINTS ALONG THE PATH = 56 # 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 0.802698 -0.730900 1.520065 2 6 0 1.481657 -1.420991 0.591803 3 6 0 1.481727 1.421006 0.591693 4 6 0 0.802740 0.731020 1.520012 5 6 0 -1.081033 -0.672720 -1.343289 6 1 0 -0.607108 -1.449918 -1.900332 7 6 0 -1.081030 0.672689 -1.343308 8 1 0 -0.607102 1.449869 -1.900374 9 1 0 1.481444 2.509591 0.571779 10 1 0 1.481312 -2.509577 0.571967 11 6 0 2.295782 0.771493 -0.487621 12 1 0 1.936813 1.137580 -1.471765 13 1 0 3.342507 1.133840 -0.400315 14 6 0 2.295772 -0.771602 -0.487540 15 1 0 1.936851 -1.137787 -1.471664 16 1 0 3.342488 -1.133954 -0.400140 17 8 0 -1.926742 -1.166919 -0.337907 18 8 0 -1.926737 1.166920 -0.337940 19 6 0 -2.460779 0.000012 0.354677 20 1 0 -3.551615 0.000013 0.239645 21 1 0 -2.072800 0.000026 1.382024 22 1 0 0.223573 1.226001 2.296381 23 1 0 0.223494 -1.225792 2.296462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 C 3.427917 3.297252 3.833481 3.703725 0.000000 6 H 3.768773 3.251848 4.337697 4.294521 1.067211 7 C 3.703700 3.833473 3.297261 3.427914 1.345409 8 H 4.294495 4.337707 3.251835 3.768745 2.245070 9 H 3.443940 3.930633 1.088767 2.126757 4.512302 10 H 2.126757 1.088767 3.930633 3.443940 3.688883 11 C 2.918439 2.575838 1.499824 2.502280 3.771047 12 H 3.705196 3.318398 2.131968 3.225235 3.521517 13 H 3.689952 3.312737 2.128156 3.209414 4.870376 14 C 2.502279 1.499823 2.575838 2.918439 3.484953 15 H 3.225259 2.131971 3.318433 3.705236 3.056205 16 H 3.209388 2.128152 3.312701 3.689910 4.546405 17 O 3.330468 3.542048 4.379403 3.808426 1.403656 18 O 3.808375 4.379368 3.542090 3.330471 2.260579 19 C 3.541559 4.197414 4.197470 3.541600 2.288964 20 H 4.597146 5.241860 5.241917 4.597186 3.010320 21 H 2.970151 3.908696 3.908768 2.970206 2.977166 22 H 2.183464 3.390417 2.127661 1.087744 4.307474 23 H 1.087744 2.127660 3.390417 2.183464 3.905824 6 7 8 9 10 6 H 0.000000 7 C 2.245069 0.000000 8 H 2.899787 1.067211 0.000000 9 H 5.113813 3.688908 3.405374 0.000000 10 H 3.405384 4.512283 5.113820 5.019168 0.000000 11 C 3.918825 3.484942 3.298909 2.192364 3.542811 12 H 3.653813 3.056142 2.598602 2.503167 4.205482 13 H 4.952304 4.546381 4.236681 2.510222 4.205220 14 C 3.298910 3.771088 3.918892 3.542811 2.192364 15 H 2.598635 3.521633 3.653964 4.205522 2.503148 16 H 4.236710 4.870425 4.952384 4.205179 2.510241 17 O 2.064630 2.260579 3.321194 5.095094 3.774313 18 O 3.321194 1.403656 2.064629 3.774394 5.095033 19 C 3.259365 2.288964 3.259365 4.678273 4.678176 20 H 3.918153 3.010319 3.918152 5.633825 5.633723 21 H 3.876139 2.977166 3.876139 4.425727 4.425609 22 H 5.046084 3.905826 4.284027 2.490802 4.302331 23 H 4.284064 4.307428 5.046036 4.302331 2.490801 11 12 13 14 15 11 C 0.000000 12 H 1.109692 0.000000 13 H 1.111104 1.767482 0.000000 14 C 1.543095 2.177734 2.175769 0.000000 15 H 2.177733 2.275367 2.878185 1.109692 0.000000 16 H 2.175770 2.878223 2.267794 1.111104 1.767482 17 O 4.648609 4.639333 5.749989 4.243618 4.026612 18 O 4.243634 4.026591 5.269717 4.648638 4.639430 19 C 4.891781 4.895791 5.961016 4.891778 4.895840 20 H 5.942739 5.860531 7.015984 5.942737 5.860582 21 H 4.814067 5.051251 5.812729 4.814053 5.051282 22 H 3.500185 4.140281 4.124125 4.004327 4.766652 23 H 4.004328 4.766604 4.750654 3.500184 4.140302 16 17 18 19 20 16 H 0.000000 17 O 5.269701 0.000000 18 O 5.750011 2.333839 0.000000 19 C 5.961001 1.458285 1.458285 0.000000 20 H 7.015972 2.082188 2.082188 1.096885 0.000000 21 H 5.812690 2.083568 2.083568 1.098167 1.868669 22 H 4.750604 4.158051 3.401025 3.532564 4.470487 23 H 4.124102 3.401011 4.157961 3.532484 4.470407 21 22 23 21 H 0.000000 22 H 2.759056 0.000000 23 H 2.758947 2.451792 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): 1.7602751 0.8287905 0.7984047 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 364.7473082197 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.556007346324E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-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 0.000422116 0.000000309 0.000216478 2 6 0.000407920 -0.000000529 0.000204086 3 6 0.000407941 0.000000522 0.000204099 4 6 0.000422158 -0.000000318 0.000216510 5 6 -0.000563855 -0.000000086 -0.000314261 6 1 -0.000056689 0.000001103 -0.000032030 7 6 -0.000563863 0.000000097 -0.000314264 8 1 -0.000056691 -0.000001102 -0.000032031 9 1 0.000036761 -0.000000202 0.000018967 10 1 0.000036755 0.000000201 0.000018963 11 6 0.000330443 0.000000555 0.000147792 12 1 0.000020946 -0.000000673 0.000015934 13 1 0.000026837 0.000000138 0.000004602 14 6 0.000330558 -0.000000556 0.000147876 15 1 0.000020978 0.000000658 0.000015930 16 1 0.000026857 -0.000000128 0.000004634 17 8 -0.000543622 0.000006165 -0.000252730 18 8 -0.000543645 -0.000006156 -0.000252737 19 6 -0.000228601 0.000000003 -0.000053538 20 1 -0.000009668 0.000000000 0.000019953 21 1 -0.000000767 0.000000000 -0.000024595 22 1 0.000038571 -0.000000240 0.000020184 23 1 0.000038560 0.000000239 0.000020178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563863 RMS 0.000199837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005750085 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.54000 # OF POINTS ALONG THE PATH = 57 # 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 0.812695 -0.730895 1.525150 2 6 0 1.491261 -1.420986 0.596621 3 6 0 1.491331 1.421001 0.596511 4 6 0 0.812738 0.731015 1.525098 5 6 0 -1.094274 -0.672723 -1.350774 6 1 0 -0.622545 -1.449870 -1.909774 7 6 0 -1.094271 0.672692 -1.350794 8 1 0 -0.622540 1.449822 -1.909816 9 1 0 1.491742 2.509600 0.577086 10 1 0 1.491608 -2.509587 0.577272 11 6 0 2.303596 0.771489 -0.484119 12 1 0 1.942402 1.137448 -1.467540 13 1 0 3.350429 1.133953 -0.398945 14 6 0 2.303590 -0.771598 -0.484035 15 1 0 1.942450 -1.137659 -1.467438 16 1 0 3.350414 -1.134063 -0.398761 17 8 0 -1.936341 -1.166908 -0.342373 18 8 0 -1.936336 1.166910 -0.342406 19 6 0 -2.466317 0.000012 0.353390 20 1 0 -3.557791 0.000013 0.244837 21 1 0 -2.072084 0.000026 1.378399 22 1 0 0.234449 1.225923 2.302163 23 1 0 0.234367 -1.225715 2.302241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 C 3.451211 3.322233 3.854990 3.725294 0.000000 6 H 3.791509 3.278876 4.357962 4.314469 1.067224 7 C 3.725269 3.854982 3.322243 3.451209 1.345415 8 H 4.314443 4.357972 3.278865 3.791483 2.245051 9 H 3.443943 3.930635 1.088773 2.126768 4.531148 10 H 2.126768 1.088773 3.930635 3.443943 3.711902 11 C 2.918408 2.575817 1.499801 2.502249 3.792408 12 H 3.704475 3.318113 2.131707 3.224471 3.537195 13 H 3.690514 3.312910 2.128280 3.210012 4.891363 14 C 2.502249 1.499800 2.575817 2.918408 3.508060 15 H 3.224498 2.131710 3.318152 3.704520 3.074324 16 H 3.209984 2.128276 3.312870 3.690468 4.568853 17 O 3.351857 3.562965 4.396329 3.827139 1.403628 18 O 3.827088 4.396294 3.563009 3.351863 2.260558 19 C 3.557972 4.211985 4.212041 3.558014 2.288941 20 H 4.612437 5.256987 5.257044 4.612478 3.011224 21 H 2.979553 3.915084 3.915156 2.979608 2.976087 22 H 2.183405 3.390365 2.127687 1.087741 4.326004 23 H 1.087741 2.127687 3.390365 2.183405 3.926271 6 7 8 9 10 6 H 0.000000 7 C 2.245051 0.000000 8 H 2.899692 1.067224 0.000000 9 H 5.131480 3.711929 3.431909 0.000000 10 H 3.431915 4.531127 5.131486 5.019187 0.000000 11 C 3.940715 3.508046 3.324910 2.192326 3.542787 12 H 3.669978 3.074249 2.621472 2.503276 4.205393 13 H 4.974261 4.568822 4.262275 2.509932 4.205187 14 C 3.324913 3.792453 3.940786 3.542787 2.192326 15 H 2.621514 3.537323 3.670141 4.205439 2.503255 16 H 4.262312 4.891417 4.974346 4.205142 2.509953 17 O 2.064673 2.260558 3.321178 5.110173 3.794650 18 O 3.321178 1.403628 2.064673 3.794734 5.110111 19 C 3.259381 2.288941 3.259380 4.691940 4.691842 20 H 3.919206 3.011224 3.919206 5.648558 5.648454 21 H 3.874977 2.976087 3.874977 4.431808 4.431689 22 H 5.063074 3.926277 4.304106 2.490884 4.302294 23 H 4.304139 4.325955 5.063024 4.302294 2.490884 11 12 13 14 15 11 C 0.000000 12 H 1.109732 0.000000 13 H 1.111077 1.767611 0.000000 14 C 1.543087 2.177658 2.175830 0.000000 15 H 2.177657 2.275107 2.878246 1.109731 0.000000 16 H 2.175831 2.878289 2.268016 1.111078 1.767611 17 O 4.664177 4.649807 5.766030 4.260675 4.038768 18 O 4.260689 4.038738 5.287170 4.664209 4.649916 19 C 4.903944 4.903707 5.973806 4.903944 4.903767 20 H 5.956712 5.871807 7.030205 5.956712 5.871868 21 H 4.817749 5.050663 5.817937 4.817737 5.050703 22 H 3.500178 4.139515 4.124775 4.004289 4.765887 23 H 4.004290 4.765833 4.751240 3.500177 4.139539 16 17 18 19 20 16 H 0.000000 17 O 5.287158 0.000000 18 O 5.766054 2.333817 0.000000 19 C 5.973794 1.458308 1.458307 0.000000 20 H 7.030195 2.082215 2.082215 1.096859 0.000000 21 H 5.817899 2.083558 2.083558 1.098209 1.868766 22 H 4.751185 4.175109 3.421920 3.548903 4.485146 23 H 4.124750 3.421902 4.175016 3.548819 4.485062 21 22 23 21 H 0.000000 22 H 2.770607 0.000000 23 H 2.770495 2.451638 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): 1.7573435 0.8213235 0.7920721 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 364.2328629455 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.557169073439E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-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 0.000369997 0.000000212 0.000189387 2 6 0.000355216 -0.000000435 0.000176666 3 6 0.000355251 0.000000427 0.000176688 4 6 0.000370048 -0.000000220 0.000189425 5 6 -0.000492567 -0.000000116 -0.000272174 6 1 -0.000049760 0.000001096 -0.000027503 7 6 -0.000492579 0.000000128 -0.000272180 8 1 -0.000049762 -0.000001095 -0.000027504 9 1 0.000031831 -0.000000186 0.000016294 10 1 0.000031822 0.000000184 0.000016287 11 6 0.000288748 0.000000560 0.000128520 12 1 0.000018703 -0.000000577 0.000013898 13 1 0.000023343 0.000000077 0.000004176 14 6 0.000288881 -0.000000560 0.000128618 15 1 0.000018740 0.000000559 0.000013893 16 1 0.000023366 -0.000000065 0.000004213 17 8 -0.000471492 0.000005576 -0.000217844 18 8 -0.000471516 -0.000005567 -0.000217852 19 6 -0.000204935 0.000000003 -0.000052209 20 1 -0.000008429 0.000000000 0.000015807 21 1 -0.000002547 0.000000001 -0.000021827 22 1 0.000033828 -0.000000192 0.000017613 23 1 0.000033814 0.000000190 0.000017605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492579 RMS 0.000174164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005933239 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79788 # OF POINTS ALONG THE PATH = 58 # 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 0.822735 -0.730890 1.530246 2 6 0 1.500851 -1.420981 0.601406 3 6 0 1.500923 1.420996 0.601296 4 6 0 0.822780 0.731010 1.530196 5 6 0 -1.107533 -0.672726 -1.358228 6 1 0 -0.638020 -1.449826 -1.919181 7 6 0 -1.107531 0.672696 -1.358248 8 1 0 -0.638017 1.449778 -1.919224 9 1 0 1.501971 2.509608 0.582317 10 1 0 1.501833 -2.509595 0.582500 11 6 0 2.311436 0.771486 -0.480621 12 1 0 1.948098 1.137325 -1.463338 13 1 0 3.358371 1.134058 -0.397512 14 6 0 2.311433 -0.771595 -0.480534 15 1 0 1.948161 -1.137542 -1.463235 16 1 0 3.358361 -1.134163 -0.397313 17 8 0 -1.945899 -1.166898 -0.346780 18 8 0 -1.945895 1.166900 -0.346814 19 6 0 -2.472002 0.000012 0.351977 20 1 0 -3.564049 0.000013 0.249577 21 1 0 -2.071855 0.000026 1.374732 22 1 0 0.245370 1.225848 2.307953 23 1 0 0.245283 -1.225640 2.308028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 C 3.474565 3.347196 3.876525 3.746943 0.000000 6 H 3.814345 3.305898 4.378299 4.334534 1.067237 7 C 3.746916 3.876517 3.347207 3.474566 1.345422 8 H 4.334508 4.378309 3.305891 3.814322 2.245036 9 H 3.443946 3.930636 1.088778 2.126778 4.549997 10 H 2.126778 1.088778 3.930636 3.443946 3.734877 11 C 2.918381 2.575799 1.499780 2.502222 3.813829 12 H 3.703811 3.317850 2.131467 3.223768 3.553057 13 H 3.691034 3.313071 2.128395 3.210565 4.912407 14 C 2.502222 1.499780 2.575798 2.918381 3.531211 15 H 3.223799 2.131470 3.317895 3.703863 3.092628 16 H 3.210532 2.128391 3.313025 3.690980 4.591350 17 O 3.373228 3.583811 4.413233 3.845865 1.403600 18 O 3.845813 4.413197 3.583857 3.373237 2.260539 19 C 3.574609 4.226701 4.226758 3.574653 2.288920 20 H 4.627982 5.272213 5.272271 4.628025 3.011991 21 H 2.989494 3.921929 3.922001 2.989551 2.975161 22 H 2.183347 3.390316 2.127715 1.087738 4.344631 23 H 1.087738 2.127715 3.390316 2.183347 3.946804 6 7 8 9 10 6 H 0.000000 7 C 2.245036 0.000000 8 H 2.899605 1.067237 0.000000 9 H 5.149192 3.734908 3.458394 0.000000 10 H 3.458395 4.549974 5.149196 5.019203 0.000000 11 C 3.962698 3.531193 3.350960 2.192291 3.542763 12 H 3.686347 3.092538 2.644512 2.503376 4.205310 13 H 4.996306 4.591312 4.287936 2.509666 4.205159 14 C 3.350967 3.813879 3.962774 3.542763 2.192291 15 H 2.644569 3.553201 3.686525 4.205363 2.503352 16 H 4.287982 4.912466 4.996399 4.205107 2.509690 17 O 2.064714 2.260539 3.321165 5.125205 3.814873 18 O 3.321165 1.403600 2.064713 3.814961 5.125141 19 C 3.259399 2.288920 3.259398 4.705698 4.705596 20 H 3.920101 3.011991 3.920100 5.663334 5.663226 21 H 3.873993 2.975161 3.873993 4.438260 4.438139 22 H 5.080185 3.946815 4.324297 2.490965 4.302258 23 H 4.324324 4.344579 5.080132 4.302258 2.490965 11 12 13 14 15 11 C 0.000000 12 H 1.109769 0.000000 13 H 1.111053 1.767729 0.000000 14 C 1.543080 2.177588 2.175887 0.000000 15 H 2.177587 2.274867 2.878302 1.109768 0.000000 16 H 2.175888 2.878352 2.268221 1.111053 1.767729 17 O 4.679759 4.660404 5.782063 4.277737 4.051055 18 O 4.277747 4.051010 5.304610 4.679796 4.660529 19 C 4.916265 4.911836 5.986739 4.916269 4.911911 20 H 5.970736 5.883139 7.044479 5.970740 5.883216 21 H 4.821900 5.050555 5.823592 4.821890 5.050609 22 H 3.500174 4.138811 4.125377 4.004255 4.765184 23 H 4.004255 4.765122 4.751783 3.500173 4.138838 16 17 18 19 20 16 H 0.000000 17 O 5.304602 0.000000 18 O 5.782091 2.333798 0.000000 19 C 5.986729 1.458329 1.458329 0.000000 20 H 7.044472 2.082242 2.082242 1.096838 0.000000 21 H 5.823554 2.083550 2.083550 1.098247 1.868855 22 H 4.751719 4.192196 3.442805 3.565478 4.500141 23 H 4.125348 3.442780 4.192099 3.565389 4.500051 21 22 23 21 H 0.000000 22 H 2.782638 0.000000 23 H 2.782522 2.451488 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): 1.7544876 0.8139324 0.7857719 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 363.7214426927 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.558179151790E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 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=1.18D-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=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-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 0.000321901 0.000000125 0.000164351 2 6 0.000307439 -0.000000359 0.000152012 3 6 0.000307490 0.000000351 0.000152043 4 6 0.000321968 -0.000000134 0.000164402 5 6 -0.000428188 -0.000000138 -0.000234529 6 1 -0.000043514 0.000001097 -0.000023456 7 6 -0.000428200 0.000000151 -0.000234535 8 1 -0.000043517 -0.000001097 -0.000023457 9 1 0.000027402 -0.000000169 0.000013918 10 1 0.000027390 0.000000167 0.000013910 11 6 0.000251164 0.000000550 0.000111389 12 1 0.000016658 -0.000000494 0.000012066 13 1 0.000020207 0.000000030 0.000003813 14 6 0.000251321 -0.000000548 0.000111505 15 1 0.000016703 0.000000473 0.000012058 16 1 0.000020236 -0.000000016 0.000003857 17 8 -0.000406519 0.000005115 -0.000186850 18 8 -0.000406550 -0.000005106 -0.000186862 19 6 -0.000181475 0.000000003 -0.000049258 20 1 -0.000007091 0.000000000 0.000012544 21 1 -0.000003669 0.000000001 -0.000019367 22 1 0.000029430 -0.000000149 0.000015230 23 1 0.000029413 0.000000147 0.000015219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428200 RMS 0.000150913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006225609 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05576 # OF POINTS ALONG THE PATH = 59 # 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 0.832801 -0.730886 1.535340 2 6 0 1.510425 -1.420976 0.606155 3 6 0 1.510499 1.420990 0.606047 4 6 0 0.832848 0.731006 1.535291 5 6 0 -1.120821 -0.672729 -1.365661 6 1 0 -0.653550 -1.449786 -1.928569 7 6 0 -1.120819 0.672700 -1.365681 8 1 0 -0.653548 1.449739 -1.928613 9 1 0 1.512130 2.509614 0.587473 10 1 0 1.511987 -2.509601 0.587652 11 6 0 2.319311 0.771482 -0.477117 12 1 0 1.953922 1.137211 -1.459155 13 1 0 3.366341 1.134157 -0.395995 14 6 0 2.319314 -0.771592 -0.477026 15 1 0 1.954007 -1.137436 -1.459051 16 1 0 3.366340 -1.134254 -0.395776 17 8 0 -1.955416 -1.166890 -0.351130 18 8 0 -1.955413 1.166892 -0.351165 19 6 0 -2.477803 0.000012 0.350465 20 1 0 -3.570368 0.000012 0.253945 21 1 0 -2.072027 0.000027 1.371037 22 1 0 0.256309 1.225775 2.313733 23 1 0 0.256214 -1.225567 2.313802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 2.841967 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 C 3.497974 3.372149 3.898094 3.768662 0.000000 6 H 3.837281 3.332934 4.398721 4.354718 1.067251 7 C 3.768634 3.898084 3.372163 3.497979 1.345429 8 H 4.354690 4.398731 3.332931 3.837263 2.245023 9 H 3.443949 3.930635 1.088783 2.126789 4.568859 10 H 2.126789 1.088783 3.930635 3.443949 3.757819 11 C 2.918357 2.575781 1.499761 2.502199 3.835331 12 H 3.703201 3.317607 2.131248 3.223123 3.569127 13 H 3.691513 3.313221 2.128501 3.211073 4.933530 14 C 2.502198 1.499761 2.575781 2.918356 3.554430 15 H 3.223160 2.131252 3.317662 3.703263 3.111147 16 H 3.211033 2.128496 3.313166 3.691449 4.613924 17 O 3.394558 3.604582 4.430110 3.864584 1.403572 18 O 3.864530 4.430074 3.604630 3.394571 2.260521 19 C 3.591411 4.241527 4.241585 3.591458 2.288901 20 H 4.643714 5.287506 5.287566 4.643760 3.012637 21 H 2.999876 3.929155 3.929228 2.999935 2.974375 22 H 2.183292 3.390269 2.127743 1.087734 4.363341 23 H 1.087734 2.127743 3.390269 2.183292 3.967405 6 7 8 9 10 6 H 0.000000 7 C 2.245023 0.000000 8 H 2.899525 1.067251 0.000000 9 H 5.166961 3.757856 3.484851 0.000000 10 H 3.484843 4.568831 5.166963 5.019215 0.000000 11 C 3.984802 3.554405 3.377093 2.192258 3.542741 12 H 3.702947 3.111035 2.667764 2.503469 4.205231 13 H 5.018474 4.613875 4.313702 2.509421 4.205136 14 C 3.377106 3.835388 3.984887 3.542742 2.192258 15 H 2.667839 3.569295 3.703148 4.205293 2.503440 16 H 4.313761 4.933598 5.018576 4.205074 2.509450 17 O 2.064751 2.260521 3.321153 5.140188 3.834980 18 O 3.321153 1.403572 2.064751 3.835074 5.140120 19 C 3.259419 2.288901 3.259418 4.719517 4.719410 20 H 3.920855 3.012637 3.920855 5.678127 5.678014 21 H 3.873169 2.974375 3.873169 4.445018 4.444893 22 H 5.097411 3.967425 4.344594 2.491044 4.302223 23 H 4.344613 4.363282 5.097354 4.302222 2.491044 11 12 13 14 15 11 C 0.000000 12 H 1.109804 0.000000 13 H 1.111030 1.767837 0.000000 14 C 1.543074 2.177525 2.175939 0.000000 15 H 2.177524 2.274647 2.878353 1.109803 0.000000 16 H 2.175941 2.878412 2.268411 1.111031 1.767837 17 O 4.695364 4.671137 5.798097 4.294814 4.063489 18 O 4.294819 4.063424 5.322044 4.695407 4.671285 19 C 4.928727 4.920176 5.999792 4.928736 4.920272 20 H 5.984808 5.894549 7.058799 5.984817 5.894646 21 H 4.826454 5.050885 5.829623 4.826449 5.050957 22 H 3.500172 4.138166 4.125933 4.004223 4.764540 23 H 4.004224 4.764467 4.752283 3.500171 4.138199 16 17 18 19 20 16 H 0.000000 17 O 5.322043 0.000000 18 O 5.798130 2.333782 0.000000 19 C 5.999787 1.458350 1.458350 0.000000 20 H 7.058797 2.082269 2.082269 1.096820 0.000000 21 H 5.829585 2.083543 2.083543 1.098281 1.868935 22 H 4.752207 4.209284 3.463648 3.582217 4.515382 23 H 4.125898 3.463614 4.209181 3.582120 4.515284 21 22 23 21 H 0.000000 22 H 2.795046 0.000000 23 H 2.794923 2.451343 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): 1.7517064 0.8066189 0.7795072 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 363.2132194533 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000368 0.000000 0.000179 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=911009. 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) = -0.559052040515E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 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=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-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 0.000277700 0.000000060 0.000141326 2 6 0.000264258 -0.000000303 0.000129903 3 6 0.000264331 0.000000294 0.000129947 4 6 0.000277788 -0.000000069 0.000141390 5 6 -0.000370235 -0.000000155 -0.000200929 6 1 -0.000037907 0.000001110 -0.000019843 7 6 -0.000370250 0.000000169 -0.000200937 8 1 -0.000037911 -0.000001109 -0.000019845 9 1 0.000023432 -0.000000153 0.000011811 10 1 0.000023416 0.000000149 0.000011799 11 6 0.000217364 0.000000526 0.000096180 12 1 0.000014796 -0.000000423 0.000010414 13 1 0.000017405 -0.000000005 0.000003500 14 6 0.000217555 -0.000000521 0.000096322 15 1 0.000014851 0.000000397 0.000010403 16 1 0.000017441 0.000000022 0.000003556 17 8 -0.000348076 0.000004768 -0.000159319 18 8 -0.000348113 -0.000004758 -0.000159335 19 6 -0.000158598 0.000000003 -0.000045185 20 1 -0.000005682 0.000000000 0.000009996 21 1 -0.000004284 0.000000001 -0.000017206 22 1 0.000025370 -0.000000110 0.000013032 23 1 0.000025349 0.000000108 0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370250 RMS 0.000129910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006661313 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31364 # OF POINTS ALONG THE PATH = 60 # 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 0.842870 -0.730882 1.540416 2 6 0 1.519979 -1.420971 0.610868 3 6 0 1.520056 1.420985 0.610762 4 6 0 0.842921 0.731001 1.540370 5 6 0 -1.134150 -0.672733 -1.373083 6 1 0 -0.669159 -1.449749 -1.937959 7 6 0 -1.134150 0.672703 -1.373104 8 1 0 -0.669159 1.449703 -1.938003 9 1 0 1.522219 2.509619 0.592556 10 1 0 1.522067 -2.509606 0.592728 11 6 0 2.327234 0.771480 -0.473598 12 1 0 1.959898 1.137104 -1.454986 13 1 0 3.374354 1.134250 -0.394370 14 6 0 2.327245 -0.771589 -0.473501 15 1 0 1.960014 -1.137341 -1.454880 16 1 0 3.374363 -1.134336 -0.394122 17 8 0 -1.964888 -1.166883 -0.355424 18 8 0 -1.964886 1.166885 -0.355459 19 6 0 -2.483683 0.000012 0.348884 20 1 0 -3.576719 0.000012 0.258023 21 1 0 -2.072513 0.000027 1.367327 22 1 0 0.267233 1.225705 2.319478 23 1 0 0.267128 -1.225498 2.319540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 2.841957 0.000000 4 C 1.461884 2.439953 1.341178 0.000000 5 C 3.521430 3.397106 3.919708 3.790448 0.000000 6 H 3.860323 3.360011 4.419249 4.375024 1.067266 7 C 3.790416 3.919696 3.397125 3.521440 1.345436 8 H 4.374995 4.419258 3.360014 3.860311 2.245013 9 H 3.443951 3.930633 1.088788 2.126800 4.587744 10 H 2.126800 1.088788 3.930633 3.443952 3.780742 11 C 2.918335 2.575765 1.499744 2.502177 3.856942 12 H 3.702642 3.317383 2.131048 3.222532 3.585436 13 H 3.691954 3.313362 2.128598 3.211539 4.954763 14 C 2.502177 1.499744 2.575765 2.918334 3.577748 15 H 3.222579 2.131053 3.317450 3.702718 3.129921 16 H 3.211490 2.128592 3.313294 3.691875 4.636609 17 O 3.415818 3.625270 4.446955 3.883272 1.403545 18 O 3.883215 4.446918 3.625323 3.415838 2.260503 19 C 3.608311 4.256424 4.256485 3.608363 2.288886 20 H 4.659560 5.302832 5.302895 4.659611 3.013177 21 H 3.010589 3.936682 3.936758 3.010652 2.973715 22 H 2.183239 3.390224 2.127771 1.087731 4.382118 23 H 1.087731 2.127771 3.390224 2.183239 3.988057 6 7 8 9 10 6 H 0.000000 7 C 2.245013 0.000000 8 H 2.899452 1.067266 0.000000 9 H 5.184809 3.780790 3.511309 0.000000 10 H 3.511289 4.587709 5.184805 5.019225 0.000000 11 C 4.007066 3.577714 3.403357 2.192227 3.542721 12 H 3.719814 3.129776 2.691275 2.503555 4.205155 13 H 5.040805 4.636544 4.339621 2.509196 4.205118 14 C 3.403378 3.857009 4.007162 3.542721 2.192227 15 H 2.691378 3.585638 3.720048 4.205232 2.503519 16 H 4.339700 4.954844 5.040922 4.205042 2.509232 17 O 2.064786 2.260503 3.321143 5.155119 3.854965 18 O 3.321143 1.403545 2.064786 3.855071 5.155045 19 C 3.259441 2.288885 3.259441 4.733366 4.733253 20 H 3.921485 3.013177 3.921484 5.692909 5.692787 21 H 3.872488 2.973715 3.872489 4.452013 4.451884 22 H 5.114749 3.988088 4.364992 2.491122 4.302188 23 H 4.364999 4.382050 5.114685 4.302188 2.491121 11 12 13 14 15 11 C 0.000000 12 H 1.109837 0.000000 13 H 1.111009 1.767936 0.000000 14 C 1.543069 2.177468 2.175987 0.000000 15 H 2.177466 2.274445 2.878396 1.109836 0.000000 16 H 2.175989 2.878469 2.268586 1.111009 1.767936 17 O 4.711000 4.682023 5.814141 4.311915 4.076093 18 O 4.311913 4.076000 5.339481 4.711052 4.682203 19 C 4.941311 4.928725 6.012946 4.941328 4.928852 20 H 5.998924 5.906056 7.073155 5.998941 5.906185 21 H 4.831347 5.051606 5.835957 4.831347 5.051706 22 H 3.500171 4.137577 4.126444 4.004194 4.763956 23 H 4.004195 4.763864 4.752744 3.500171 4.137618 16 17 18 19 20 16 H 0.000000 17 O 5.339491 0.000000 18 O 5.814181 2.333768 0.000000 19 C 6.012945 1.458370 1.458370 0.000000 20 H 7.073159 2.082297 2.082297 1.096806 0.000000 21 H 5.835918 2.083539 2.083539 1.098311 1.869008 22 H 4.752650 4.226340 3.484409 3.599042 4.530771 23 H 4.126401 3.484360 4.226228 3.598933 4.530660 21 22 23 21 H 0.000000 22 H 2.807720 0.000000 23 H 2.807586 2.451203 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): 1.7489990 0.7993849 0.7732810 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 362.7083642175 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.559801158818E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 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=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-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 0.000237258 0.000000008 0.000120255 2 6 0.000225353 -0.000000263 0.000110140 3 6 0.000225456 0.000000253 0.000110201 4 6 0.000237376 -0.000000018 0.000120341 5 6 -0.000318255 -0.000000169 -0.000171011 6 1 -0.000032901 0.000001135 -0.000016621 7 6 -0.000318277 0.000000185 -0.000171023 8 1 -0.000032906 -0.000001135 -0.000016622 9 1 0.000019886 -0.000000135 0.000009949 10 1 0.000019863 0.000000131 0.000009933 11 6 0.000187040 0.000000489 0.000082692 12 1 0.000013099 -0.000000361 0.000008927 13 1 0.000014909 -0.000000027 0.000003230 14 6 0.000187286 -0.000000481 0.000082875 15 1 0.000013168 0.000000326 0.000008910 16 1 0.000014957 0.000000049 0.000003300 17 8 -0.000295593 0.000004529 -0.000134888 18 8 -0.000295638 -0.000004518 -0.000134908 19 6 -0.000136583 0.000000004 -0.000040394 20 1 -0.000004227 0.000000000 0.000008020 21 1 -0.000004518 0.000000001 -0.000015331 22 1 0.000021639 -0.000000075 0.000011020 23 1 0.000021610 0.000000072 0.000011003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318277 RMS 0.000110991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007287737 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57152 # OF POINTS ALONG THE PATH = 61 # 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 0.852918 -0.730879 1.545457 2 6 0 1.529509 -1.420967 0.615541 3 6 0 1.529591 1.420980 0.615440 4 6 0 0.852975 0.730997 1.545416 5 6 0 -1.147540 -0.672736 -1.380512 6 1 0 -0.684880 -1.449716 -1.947376 7 6 0 -1.147540 0.672707 -1.380533 8 1 0 -0.684883 1.449670 -1.947422 9 1 0 1.532239 2.509622 0.597566 10 1 0 1.532073 -2.509610 0.597728 11 6 0 2.335220 0.771477 -0.470051 12 1 0 1.966054 1.137002 -1.450824 13 1 0 3.382421 1.134340 -0.392610 14 6 0 2.335245 -0.771587 -0.469945 15 1 0 1.966219 -1.137258 -1.450715 16 1 0 3.382448 -1.134407 -0.392317 17 8 0 -1.974311 -1.166877 -0.359659 18 8 0 -1.974310 1.166880 -0.359695 19 6 0 -2.489603 0.000012 0.347266 20 1 0 -3.583070 0.000011 0.261902 21 1 0 -2.073217 0.000028 1.363616 22 1 0 0.278105 1.225638 2.325162 23 1 0 0.277982 -1.225431 2.325211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 C 3.544927 3.422086 3.941383 3.812294 0.000000 6 H 3.883481 3.387165 4.439910 4.395464 1.067280 7 C 3.812257 3.941367 3.422112 3.544945 1.345443 8 H 4.395433 4.439918 3.387179 3.883480 2.245005 9 H 3.443955 3.930631 1.088792 2.126811 4.606670 10 H 2.126811 1.088792 3.930631 3.443955 3.803665 11 C 2.918316 2.575751 1.499728 2.502158 3.878699 12 H 3.702128 3.317174 2.130867 3.221993 3.602022 13 H 3.692361 3.313494 2.128687 3.211966 4.976145 14 C 2.502158 1.499728 2.575750 2.918315 3.601208 15 H 3.222053 2.130874 3.317261 3.702228 3.149001 16 H 3.211903 2.128679 3.313406 3.692259 4.659448 17 O 3.436973 3.645865 4.463759 3.901895 1.403519 18 O 3.901834 4.463718 3.645926 3.437002 2.260487 19 C 3.625232 4.271348 4.271414 3.625290 2.288873 20 H 4.675436 5.318148 5.318218 4.675494 3.013622 21 H 3.021515 3.944423 3.944501 3.021584 2.973167 22 H 2.183188 3.390182 2.127798 1.087727 4.400944 23 H 1.087727 2.127798 3.390182 2.183188 4.008737 6 7 8 9 10 6 H 0.000000 7 C 2.245005 0.000000 8 H 2.899387 1.067280 0.000000 9 H 5.202760 3.803729 3.537809 0.000000 10 H 3.537769 4.606624 5.202748 5.019233 0.000000 11 C 4.029540 3.601160 3.429809 2.192199 3.542701 12 H 3.736994 3.148806 2.715113 2.503634 4.205079 13 H 5.063356 4.659361 4.365757 2.508989 4.205107 14 C 3.429842 3.878782 4.029652 3.542702 2.192199 15 H 2.715258 3.602277 3.737279 4.205179 2.503588 16 H 4.365866 4.976246 5.063496 4.205008 2.509036 17 O 2.064818 2.260487 3.321135 5.169992 3.874822 18 O 3.321135 1.403519 2.064818 3.874944 5.169909 19 C 3.259466 2.288872 3.259465 4.747210 4.747084 20 H 3.922005 3.013622 3.922004 5.707645 5.707509 21 H 3.871937 2.973167 3.871938 4.459171 4.459034 22 H 5.132196 4.008787 4.385489 2.491196 4.302156 23 H 4.385477 4.400861 5.132122 4.302156 2.491196 11 12 13 14 15 11 C 0.000000 12 H 1.109868 0.000000 13 H 1.110989 1.768027 0.000000 14 C 1.543064 2.177416 2.176032 0.000000 15 H 2.177414 2.274260 2.878431 1.109867 0.000000 16 H 2.176034 2.878526 2.268747 1.110990 1.768027 17 O 4.726675 4.693077 5.830202 4.329052 4.088894 18 O 4.329038 4.088756 5.356931 4.726741 4.693309 19 C 4.953996 4.937484 6.026174 4.954024 4.937658 20 H 6.013075 5.917681 7.087535 6.013104 5.917858 21 H 4.836505 5.052671 5.842514 4.836514 5.052813 22 H 3.500172 4.137041 4.126912 4.004168 4.763429 23 H 4.004168 4.763310 4.753169 3.500172 4.137093 16 17 18 19 20 16 H 0.000000 17 O 5.356956 0.000000 18 O 5.830252 2.333757 0.000000 19 C 6.026182 1.458389 1.458389 0.000000 20 H 7.087549 2.082324 2.082324 1.096794 0.000000 21 H 5.842475 2.083537 2.083536 1.098337 1.869072 22 H 4.753047 4.243320 3.505036 3.615859 4.546193 23 H 4.126857 3.504965 4.243193 3.615730 4.546062 21 22 23 21 H 0.000000 22 H 2.820532 0.000000 23 H 2.820381 2.451069 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): 1.7463645 0.7922323 0.7670965 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 362.2070636220 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.560438968672E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 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=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-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 0.000200421 -0.000000026 0.000101078 2 6 0.000190424 -0.000000243 0.000092541 3 6 0.000190569 0.000000230 0.000092624 4 6 0.000200585 0.000000013 0.000101200 5 6 -0.000271828 -0.000000182 -0.000144436 6 1 -0.000028456 0.000001179 -0.000013745 7 6 -0.000271851 0.000000202 -0.000144449 8 1 -0.000028463 -0.000001180 -0.000013746 9 1 0.000016730 -0.000000117 0.000008310 10 1 0.000016698 0.000000112 0.000008288 11 6 0.000159898 0.000000440 0.000070748 12 1 0.000011549 -0.000000308 0.000007587 13 1 0.000012694 -0.000000038 0.000002986 14 6 0.000160224 -0.000000425 0.000070989 15 1 0.000011644 0.000000261 0.000007561 16 1 0.000012761 0.000000066 0.000003083 17 8 -0.000248556 0.000004397 -0.000113257 18 8 -0.000248614 -0.000004383 -0.000113285 19 6 -0.000115631 0.000000005 -0.000035209 20 1 -0.000002736 -0.000000002 0.000006504 21 1 -0.000004473 0.000000003 -0.000013734 22 1 0.000018226 -0.000000045 0.000009191 23 1 0.000018185 0.000000040 0.000009169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271851 RMS 0.000094009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008181057 at pt 191 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82940 # OF POINTS ALONG THE PATH = 62 # 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 0.862912 -0.730876 1.550440 2 6 0 1.539008 -1.420962 0.620173 3 6 0 1.539099 1.420975 0.620079 4 6 0 0.862981 0.730994 1.550407 5 6 0 -1.161014 -0.672739 -1.387966 6 1 0 -0.700756 -1.449686 -1.956856 7 6 0 -1.161016 0.672711 -1.387988 8 1 0 -0.700764 1.449642 -1.956905 9 1 0 1.542190 2.509625 0.602506 10 1 0 1.541999 -2.509613 0.602649 11 6 0 2.343288 0.771475 -0.466462 12 1 0 1.972423 1.136902 -1.446663 13 1 0 3.390559 1.134428 -0.390684 14 6 0 2.343335 -0.771585 -0.466339 15 1 0 1.972669 -1.137188 -1.446549 16 1 0 3.390614 -1.134467 -0.390315 17 8 0 -1.983674 -1.166872 -0.363830 18 8 0 -1.983676 1.166875 -0.363867 19 6 0 -2.495512 0.000013 0.345646 20 1 0 -3.589378 0.000010 0.265680 21 1 0 -2.074028 0.000029 1.359917 22 1 0 0.288877 1.225574 2.330752 23 1 0 0.288726 -1.225368 2.330780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 C 3.568458 3.447112 3.963142 3.834196 0.000000 6 H 3.906773 3.414447 4.460744 4.416054 1.067295 7 C 3.834150 3.963119 3.447151 3.568491 1.345450 8 H 4.416018 4.460749 3.414477 3.906788 2.244999 9 H 3.443958 3.930628 1.088796 2.126822 4.625660 10 H 2.126822 1.088796 3.930628 3.443958 3.826609 11 C 2.918298 2.575737 1.499714 2.502141 3.900648 12 H 3.701653 3.316976 2.130702 3.221499 3.618932 13 H 3.692739 3.313622 2.128768 3.212359 4.997723 14 C 2.502141 1.499714 2.575737 2.918297 3.624862 15 H 3.221583 2.130711 3.317097 3.701791 3.168455 16 H 3.212272 2.128758 3.313501 3.692598 4.682501 17 O 3.457972 3.666349 4.480508 3.920413 1.403493 18 O 3.920344 4.480462 3.666423 3.458018 2.260472 19 C 3.642079 4.286244 4.286319 3.642150 2.288862 20 H 4.691236 5.333402 5.333481 4.691307 3.013983 21 H 3.032514 3.952274 3.952358 3.032592 2.972722 22 H 2.183140 3.390142 2.127825 1.087724 4.419801 23 H 1.087724 2.127825 3.390142 2.183140 4.029419 6 7 8 9 10 6 H 0.000000 7 C 2.244999 0.000000 8 H 2.899328 1.067295 0.000000 9 H 5.220851 3.826701 3.564406 0.000000 10 H 3.564332 4.625594 5.220824 5.019238 0.000000 11 C 4.052288 3.624791 3.456528 2.192172 3.542683 12 H 3.754547 3.168178 2.739357 2.503709 4.205000 13 H 5.086197 4.682374 4.392190 2.508796 4.205107 14 C 3.456581 3.900757 4.052428 3.542683 2.192172 15 H 2.739574 3.619274 3.754916 4.205137 2.503646 16 H 4.392349 4.997858 5.086374 4.204970 2.508861 17 O 2.064847 2.260472 3.321128 5.184800 3.894535 18 O 3.321128 1.403493 2.064847 3.894686 5.184699 19 C 3.259492 2.288862 3.259492 4.761005 4.760858 20 H 3.922426 3.013983 3.922424 5.722291 5.722132 21 H 3.871503 2.972722 3.871504 4.466405 4.466253 22 H 5.149755 4.029501 4.406087 2.491268 4.302125 23 H 4.406043 4.419694 5.149661 4.302125 2.491268 11 12 13 14 15 11 C 0.000000 12 H 1.109898 0.000000 13 H 1.110970 1.768109 0.000000 14 C 1.543060 2.177369 2.176072 0.000000 15 H 2.177366 2.274090 2.878455 1.109896 0.000000 16 H 2.176075 2.878586 2.268895 1.110971 1.768109 17 O 4.742396 4.704317 5.846288 4.346235 4.101927 18 O 4.346203 4.101714 5.374399 4.742484 4.704633 19 C 4.966755 4.946446 6.039446 4.966802 4.946698 20 H 6.027248 5.929441 7.101918 6.027296 5.929698 21 H 4.841846 5.054022 5.849203 4.841869 5.054233 22 H 3.500174 4.136551 4.127342 4.004143 4.762962 23 H 4.004144 4.762797 4.753564 3.500173 4.136624 16 17 18 19 20 16 H 0.000000 17 O 5.374451 0.000000 18 O 5.846355 2.333747 0.000000 19 C 6.039467 1.458408 1.458408 0.000000 20 H 7.101948 2.082351 2.082351 1.096786 0.000000 21 H 5.849163 2.083537 2.083537 1.098360 1.869129 22 H 4.753396 4.260171 3.525466 3.632557 4.561512 23 H 4.127267 3.525357 4.260019 3.632395 4.561347 21 22 23 21 H 0.000000 22 H 2.833337 0.000000 23 H 2.833157 2.450942 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): 1.7438021 0.7851638 0.7609574 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 361.7095468816 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000361 0.000000 0.000169 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=911009. 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) = -0.560977051094E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-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 0.000167037 -0.000000046 0.000083738 2 6 0.000159177 -0.000000242 0.000076927 3 6 0.000159397 0.000000225 0.000077053 4 6 0.000167274 0.000000029 0.000083912 5 6 -0.000230552 -0.000000198 -0.000120881 6 1 -0.000024543 0.000001247 -0.000011171 7 6 -0.000230594 0.000000223 -0.000120910 8 1 -0.000024551 -0.000001249 -0.000011172 9 1 0.000013930 -0.000000101 0.000006875 10 1 0.000013883 0.000000093 0.000006843 11 6 0.000135647 0.000000383 0.000060173 12 1 0.000010131 -0.000000263 0.000006381 13 1 0.000010736 -0.000000037 0.000002763 14 6 0.000136116 -0.000000355 0.000060521 15 1 0.000010266 0.000000194 0.000006342 16 1 0.000010835 0.000000077 0.000002901 17 8 -0.000206492 0.000004379 -0.000094182 18 8 -0.000206570 -0.000004361 -0.000094220 19 6 -0.000095874 0.000000007 -0.000029885 20 1 -0.000001205 0.000000000 0.000005356 21 1 -0.000004233 0.000000002 -0.000012421 22 1 0.000015121 -0.000000017 0.000007544 23 1 0.000015063 0.000000011 0.000007512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230594 RMS 0.000078826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009471770 at pt 192 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08728 # OF POINTS ALONG THE PATH = 63 # 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 0.872812 -0.730874 1.555340 2 6 0 1.548467 -1.420958 0.624759 3 6 0 1.548575 1.420970 0.624678 4 6 0 0.872900 0.730990 1.555321 5 6 0 -1.174603 -0.672741 -1.395474 6 1 0 -0.716847 -1.449659 -1.966447 7 6 0 -1.174608 0.672716 -1.395498 8 1 0 -0.716863 1.449617 -1.966502 9 1 0 1.552072 2.509627 0.607378 10 1 0 1.551836 -2.509616 0.607488 11 6 0 2.351457 0.771472 -0.462813 12 1 0 1.979037 1.136798 -1.442494 13 1 0 3.398785 1.134523 -0.388557 14 6 0 2.351542 -0.771584 -0.462662 15 1 0 1.979428 -1.137137 -1.442372 16 1 0 3.398891 -1.134509 -0.388053 17 8 0 -1.992962 -1.166867 -0.367928 18 8 0 -1.992968 1.166872 -0.367967 19 6 0 -2.501347 0.000013 0.344069 20 1 0 -3.595587 0.000009 0.269478 21 1 0 -2.074812 0.000032 1.356249 22 1 0 0.299494 1.225513 2.336210 23 1 0 0.299291 -1.225309 2.336200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439922 1.341159 0.000000 5 C 3.592017 3.472216 3.985014 3.856154 0.000000 6 H 3.930223 3.441922 4.481805 4.436821 1.067311 7 C 3.856090 3.984978 3.472278 3.592077 1.345457 8 H 4.436775 4.481802 3.441982 3.930268 2.244995 9 H 3.443961 3.930625 1.088800 2.126833 4.644743 10 H 2.126833 1.088800 3.930625 3.443961 3.849602 11 C 2.918283 2.575724 1.499701 2.502126 3.922845 12 H 3.701208 3.316782 2.130552 3.221043 3.636219 13 H 3.693098 3.313754 2.128843 3.212724 5.019558 14 C 2.502125 1.499700 2.575724 2.918282 3.648782 15 H 3.221168 2.130566 3.316962 3.701414 3.188381 16 H 3.212596 2.128828 3.313572 3.692888 4.705844 17 O 3.478751 3.686693 4.497182 3.938770 1.403468 18 O 3.938686 4.497125 3.686792 3.478826 2.260457 19 C 3.658733 4.301040 4.301131 3.658825 2.288855 20 H 4.706827 5.348520 5.348617 4.706921 3.014270 21 H 3.043410 3.960106 3.960201 3.043506 2.972369 22 H 2.183095 3.390105 2.127851 1.087720 4.438671 23 H 1.087720 2.127851 3.390105 2.183095 4.050072 6 7 8 9 10 6 H 0.000000 7 C 2.244995 0.000000 8 H 2.899276 1.067311 0.000000 9 H 5.239133 3.849745 3.591175 0.000000 10 H 3.591041 4.644640 5.239078 5.019242 0.000000 11 C 4.075393 3.648670 3.483611 2.192146 3.542665 12 H 3.772543 3.187956 2.764112 2.503784 4.204909 13 H 5.109419 4.705648 4.419021 2.508614 4.205124 14 C 3.483701 3.922999 4.075583 3.542666 2.192146 15 H 2.764457 3.636716 3.773061 4.205115 2.503689 16 H 4.419270 5.019751 5.109660 4.204919 2.508711 17 O 2.064874 2.260457 3.321123 5.199528 3.914077 18 O 3.321123 1.403468 2.064873 3.914281 5.199395 19 C 3.259521 2.288855 3.259520 4.774693 4.774508 20 H 3.922760 3.014269 3.922757 5.736789 5.736587 21 H 3.871173 2.972369 3.871174 4.473606 4.473427 22 H 5.167432 4.050211 4.426797 2.491337 4.302096 23 H 4.426697 4.438518 5.167305 4.302096 2.491336 11 12 13 14 15 11 C 0.000000 12 H 1.109925 0.000000 13 H 1.110952 1.768183 0.000000 14 C 1.543056 2.177326 2.176109 0.000000 15 H 2.177322 2.273934 2.878461 1.109923 0.000000 16 H 2.176114 2.878656 2.269031 1.110954 1.768183 17 O 4.758165 4.715754 5.862401 4.363477 4.115239 18 O 4.363412 4.114892 5.391889 4.758292 4.716220 19 C 4.979550 4.955596 6.052719 4.979630 4.955989 20 H 6.041419 5.941345 7.116275 6.041501 5.941744 21 H 4.847263 5.055580 5.855909 4.847312 5.055916 22 H 3.500176 4.136102 4.127740 4.004121 4.762560 23 H 4.004122 4.762313 4.753942 3.500175 4.136211 16 17 18 19 20 16 H 0.000000 17 O 5.391987 0.000000 18 O 5.862499 2.333739 0.000000 19 C 6.052764 1.458426 1.458426 0.000000 20 H 7.116333 2.082377 2.082378 1.096779 0.000000 21 H 5.855868 2.083540 2.083539 1.098381 1.869179 22 H 4.753691 4.276821 3.545617 3.648998 4.576560 23 H 4.127628 3.545440 4.276623 3.648777 4.576333 21 22 23 21 H 0.000000 22 H 2.845954 0.000000 23 H 2.845721 2.450822 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): 1.7413103 0.7781832 0.7548686 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 361.2161300496 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561426179249E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-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 0.000136941 -0.000000047 0.000068159 2 6 0.000131331 -0.000000262 0.000063143 3 6 0.000131676 0.000000239 0.000063341 4 6 0.000137310 0.000000024 0.000068432 5 6 -0.000194090 -0.000000216 -0.000100063 6 1 -0.000021137 0.000001349 -0.000008852 7 6 -0.000194142 0.000000249 -0.000100099 8 1 -0.000021147 -0.000001354 -0.000008852 9 1 0.000011463 -0.000000084 0.000005628 10 1 0.000011388 0.000000071 0.000005578 11 6 0.000114005 0.000000320 0.000050815 12 1 0.000008824 -0.000000231 0.000005299 13 1 0.000009005 -0.000000024 0.000002542 14 6 0.000114726 -0.000000272 0.000051347 15 1 0.000009031 0.000000125 0.000005235 16 1 0.000009160 0.000000085 0.000002755 17 8 -0.000168965 0.000004496 -0.000077460 18 8 -0.000169080 -0.000004470 -0.000077522 19 6 -0.000077365 0.000000011 -0.000024625 20 1 0.000000395 -0.000000001 0.000004501 21 1 -0.000003873 0.000000004 -0.000011413 22 1 0.000012318 0.000000006 0.000006078 23 1 0.000012228 -0.000000017 0.000006029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194142 RMS 0.000065318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011389130 at pt 288 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34516 # OF POINTS ALONG THE PATH = 64 # 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 0.882560 -0.730873 1.560119 2 6 0 1.557869 -1.420955 0.629291 3 6 0 1.558010 1.420964 0.629236 4 6 0 0.882687 0.730986 1.560129 5 6 0 -1.188353 -0.672744 -1.403073 6 1 0 -0.733237 -1.449634 -1.976218 7 6 0 -1.188363 0.672720 -1.403100 8 1 0 -0.733267 1.449596 -1.976282 9 1 0 1.561887 2.509627 0.612190 10 1 0 1.561563 -2.509618 0.612233 11 6 0 2.359744 0.771470 -0.459086 12 1 0 1.985920 1.136674 -1.438308 13 1 0 3.407110 1.134637 -0.386203 14 6 0 2.359905 -0.771583 -0.458880 15 1 0 1.986595 -1.137117 -1.438170 16 1 0 3.407316 -1.134520 -0.385434 17 8 0 -2.002149 -1.166863 -0.371940 18 8 0 -2.002163 1.166870 -0.371985 19 6 0 -2.507021 0.000014 0.342593 20 1 0 -3.601615 0.000006 0.273451 21 1 0 -2.075388 0.000037 1.352630 22 1 0 0.309889 1.225456 2.341493 23 1 0 0.309584 -1.225256 2.341407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 C 3.615600 3.497436 4.007043 3.878173 0.000000 6 H 3.953871 3.469678 4.503169 4.457810 1.067326 7 C 3.878075 4.006979 3.497545 3.615711 1.345464 8 H 4.457743 4.503151 3.469797 3.953974 2.244993 9 H 3.443965 3.930621 1.088803 2.126844 4.663967 10 H 2.126844 1.088803 3.930620 3.443965 3.872673 11 C 2.918269 2.575712 1.499688 2.502113 3.945359 12 H 3.700769 3.316573 2.130414 3.220610 3.653935 13 H 3.693460 3.313906 2.128913 3.213076 5.041719 14 C 2.502112 1.499688 2.575712 2.918268 3.673065 15 H 3.220817 2.130438 3.316871 3.701111 3.208921 16 H 3.212864 2.128888 3.313606 3.693112 4.729587 17 O 3.499212 3.706852 4.513749 3.956893 1.403443 18 O 3.956777 4.513670 3.706998 3.499345 2.260444 19 C 3.675028 4.315632 4.315755 3.675165 2.288851 20 H 4.722026 5.363397 5.363528 4.722164 3.014491 21 H 3.053971 3.967744 3.967860 3.054104 2.972096 22 H 2.183053 3.390070 2.127876 1.087716 4.457539 23 H 1.087716 2.127875 3.390070 2.183053 4.070652 6 7 8 9 10 6 H 0.000000 7 C 2.244993 0.000000 8 H 2.899230 1.067326 0.000000 9 H 5.257680 3.872918 3.618229 0.000000 10 H 3.617976 4.663790 5.257568 5.019245 0.000000 11 C 4.098966 3.672871 3.511190 2.192122 3.542648 12 H 3.791062 3.208203 2.789500 2.503867 4.204788 13 H 5.133135 4.729252 4.446377 2.508433 4.205177 14 C 3.511353 3.945601 4.099250 3.542649 2.192123 15 H 2.790099 3.654737 3.791873 4.205128 2.503710 16 H 4.446804 5.042026 5.133505 4.204838 2.508593 17 O 2.064898 2.260444 3.321119 5.214158 3.933398 18 O 3.321119 1.403443 2.064897 3.933706 5.213961 19 C 3.259552 2.288851 3.259551 4.788199 4.787936 20 H 3.923017 3.014490 3.923013 5.751060 5.750773 21 H 3.870935 2.972097 3.870938 4.480632 4.480397 22 H 5.185253 4.070903 4.447650 2.491402 4.302070 23 H 4.447438 4.457296 5.185056 4.302069 2.491401 11 12 13 14 15 11 C 0.000000 12 H 1.109952 0.000000 13 H 1.110936 1.768251 0.000000 14 C 1.543053 2.177289 2.176142 0.000000 15 H 2.177281 2.273791 2.878431 1.109948 0.000000 16 H 2.176150 2.878754 2.269157 1.110939 1.768250 17 O 4.773975 4.727379 5.878536 4.380790 4.128899 18 O 4.380657 4.128288 5.409388 4.774179 4.728139 19 C 4.992318 4.964889 6.065927 4.992464 4.965559 20 H 6.055540 5.953375 7.130551 6.055690 5.954057 21 H 4.852609 5.057222 5.862477 4.852709 5.057805 22 H 3.500179 4.135681 4.128117 4.004100 4.762242 23 H 4.004102 4.761833 4.754326 3.500177 4.135860 16 17 18 19 20 16 H 0.000000 17 O 5.409578 0.000000 18 O 5.878693 2.333734 0.000000 19 C 6.066018 1.458444 1.458443 0.000000 20 H 7.130665 2.082404 2.082404 1.096775 0.000000 21 H 5.862433 2.083545 2.083544 1.098399 1.869223 22 H 4.753910 4.293184 3.565386 3.665009 4.591120 23 H 4.127933 3.565076 4.292893 3.664670 4.590772 21 22 23 21 H 0.000000 22 H 2.858154 0.000000 23 H 2.857816 2.450712 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): 1.7388862 0.7712970 0.7488381 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 360.7272978208 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 2\endoIRCpm6.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.561796395843E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-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 0.000109952 -0.000000041 0.000054269 2 6 0.000106594 -0.000000300 0.000051035 3 6 0.000107189 0.000000264 0.000051374 4 6 0.000110586 0.000000003 0.000054740 5 6 -0.000162146 -0.000000243 -0.000081685 6 1 -0.000018226 0.000001502 -0.000006730 7 6 -0.000162214 0.000000288 -0.000081738 8 1 -0.000018244 -0.000001513 -0.000006730 9 1 0.000009306 -0.000000070 0.000004556 10 1 0.000009180 0.000000048 0.000004472 11 6 0.000094655 0.000000257 0.000042492 12 1 0.000007593 -0.000000220 0.000004340 13 1 0.000007463 0.000000007 0.000002298 14 6 0.000095882 -0.000000171 0.000043397 15 1 0.000007945 0.000000041 0.000004229 16 1 0.000007729 0.000000097 0.000002661 17 8 -0.000135554 0.000004795 -0.000062945 18 8 -0.000135732 -0.000004750 -0.000063044 19 6 -0.000060101 0.000000018 -0.000019612 20 1 0.000002124 -0.000000001 0.000003882 21 1 -0.000003460 0.000000007 -0.000010762 22 1 0.000009817 0.000000024 0.000004793 23 1 0.000009662 -0.000000041 0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162214 RMS 0.000053375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014357843 at pt 385 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60304 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 -0.05003 -11.60304 2 -0.04999 -11.34516 3 -0.04994 -11.08728 4 -0.04989 -10.82940 5 -0.04983 -10.57152 6 -0.04975 -10.31364 7 -0.04966 -10.05576 8 -0.04956 -9.79788 9 -0.04945 -9.54000 10 -0.04931 -9.28212 11 -0.04916 -9.02424 12 -0.04899 -8.76636 13 -0.04880 -8.50849 14 -0.04858 -8.25061 15 -0.04833 -7.99274 16 -0.04806 -7.73487 17 -0.04776 -7.47700 18 -0.04741 -7.21913 19 -0.04704 -6.96127 20 -0.04661 -6.70341 21 -0.04615 -6.44557 22 -0.04563 -6.18773 23 -0.04505 -5.92989 24 -0.04440 -5.67207 25 -0.04368 -5.41424 26 -0.04288 -5.15642 27 -0.04198 -4.89859 28 -0.04098 -4.64076 29 -0.03986 -4.38292 30 -0.03860 -4.12508 31 -0.03721 -3.86723 32 -0.03565 -3.60938 33 -0.03392 -3.35153 34 -0.03201 -3.09368 35 -0.02991 -2.83582 36 -0.02760 -2.57797 37 -0.02508 -2.32013 38 -0.02235 -2.06230 39 -0.01940 -1.80447 40 -0.01627 -1.54665 41 -0.01298 -1.28885 42 -0.00962 -1.03106 43 -0.00631 -0.77328 44 -0.00328 -0.51552 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00121 0.25787 48 -0.00504 0.51569 49 -0.01117 0.77352 50 -0.01888 1.03135 51 -0.02757 1.28917 52 -0.03680 1.54699 53 -0.04625 1.80482 54 -0.05569 2.06265 55 -0.06490 2.32049 56 -0.07368 2.57833 57 -0.08183 2.83616 58 -0.08913 3.09398 59 -0.09538 3.35177 60 -0.10035 3.60943 61 -0.10388 3.86662 62 -0.10600 4.12185 63 -0.10712 4.37502 64 -0.10766 4.63007 65 -0.10785 4.87042 66 -0.10790 5.12161 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 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 0.882560 -0.730873 1.560119 2 6 0 1.557869 -1.420955 0.629291 3 6 0 1.558010 1.420964 0.629236 4 6 0 0.882687 0.730986 1.560129 5 6 0 -1.188353 -0.672744 -1.403073 6 1 0 -0.733237 -1.449634 -1.976218 7 6 0 -1.188363 0.672720 -1.403100 8 1 0 -0.733267 1.449596 -1.976282 9 1 0 1.561887 2.509627 0.612190 10 1 0 1.561563 -2.509618 0.612233 11 6 0 2.359744 0.771470 -0.459086 12 1 0 1.985920 1.136674 -1.438308 13 1 0 3.407110 1.134637 -0.386203 14 6 0 2.359905 -0.771583 -0.458880 15 1 0 1.986595 -1.137117 -1.438170 16 1 0 3.407316 -1.134520 -0.385434 17 8 0 -2.002149 -1.166863 -0.371940 18 8 0 -2.002163 1.166870 -0.371985 19 6 0 -2.507021 0.000014 0.342593 20 1 0 -3.601615 0.000006 0.273451 21 1 0 -2.075388 0.000037 1.352630 22 1 0 0.309889 1.225456 2.341493 23 1 0 0.309584 -1.225256 2.341407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 C 3.615600 3.497436 4.007043 3.878173 0.000000 6 H 3.953871 3.469678 4.503169 4.457810 1.067326 7 C 3.878075 4.006979 3.497545 3.615711 1.345464 8 H 4.457743 4.503151 3.469797 3.953974 2.244993 9 H 3.443965 3.930621 1.088803 2.126844 4.663967 10 H 2.126844 1.088803 3.930620 3.443965 3.872673 11 C 2.918269 2.575712 1.499688 2.502113 3.945359 12 H 3.700769 3.316573 2.130414 3.220610 3.653935 13 H 3.693460 3.313906 2.128913 3.213076 5.041719 14 C 2.502112 1.499688 2.575712 2.918268 3.673065 15 H 3.220817 2.130438 3.316871 3.701111 3.208921 16 H 3.212864 2.128888 3.313606 3.693112 4.729587 17 O 3.499212 3.706852 4.513749 3.956893 1.403443 18 O 3.956777 4.513670 3.706998 3.499345 2.260444 19 C 3.675028 4.315632 4.315755 3.675165 2.288851 20 H 4.722026 5.363397 5.363528 4.722164 3.014491 21 H 3.053971 3.967744 3.967860 3.054104 2.972096 22 H 2.183053 3.390070 2.127876 1.087716 4.457539 23 H 1.087716 2.127875 3.390070 2.183053 4.070652 6 7 8 9 10 6 H 0.000000 7 C 2.244993 0.000000 8 H 2.899230 1.067326 0.000000 9 H 5.257680 3.872918 3.618229 0.000000 10 H 3.617976 4.663790 5.257568 5.019245 0.000000 11 C 4.098966 3.672871 3.511190 2.192122 3.542648 12 H 3.791062 3.208203 2.789500 2.503867 4.204788 13 H 5.133135 4.729252 4.446377 2.508433 4.205177 14 C 3.511353 3.945601 4.099250 3.542649 2.192123 15 H 2.790099 3.654737 3.791873 4.205128 2.503710 16 H 4.446804 5.042026 5.133505 4.204838 2.508593 17 O 2.064898 2.260444 3.321119 5.214158 3.933398 18 O 3.321119 1.403443 2.064897 3.933706 5.213961 19 C 3.259552 2.288851 3.259551 4.788199 4.787936 20 H 3.923017 3.014490 3.923013 5.751060 5.750773 21 H 3.870935 2.972097 3.870938 4.480632 4.480397 22 H 5.185253 4.070903 4.447650 2.491402 4.302070 23 H 4.447438 4.457296 5.185056 4.302069 2.491401 11 12 13 14 15 11 C 0.000000 12 H 1.109952 0.000000 13 H 1.110936 1.768251 0.000000 14 C 1.543053 2.177289 2.176142 0.000000 15 H 2.177281 2.273791 2.878431 1.109948 0.000000 16 H 2.176150 2.878754 2.269157 1.110939 1.768250 17 O 4.773975 4.727379 5.878536 4.380790 4.128899 18 O 4.380657 4.128288 5.409388 4.774179 4.728139 19 C 4.992318 4.964889 6.065927 4.992464 4.965559 20 H 6.055540 5.953375 7.130551 6.055690 5.954057 21 H 4.852609 5.057222 5.862477 4.852709 5.057805 22 H 3.500179 4.135681 4.128117 4.004100 4.762242 23 H 4.004102 4.761833 4.754326 3.500177 4.135860 16 17 18 19 20 16 H 0.000000 17 O 5.409578 0.000000 18 O 5.878693 2.333734 0.000000 19 C 6.066018 1.458444 1.458443 0.000000 20 H 7.130665 2.082404 2.082404 1.096775 0.000000 21 H 5.862433 2.083545 2.083544 1.098399 1.869223 22 H 4.753910 4.293184 3.565386 3.665009 4.591120 23 H 4.127933 3.565076 4.292893 3.664670 4.590772 21 22 23 21 H 0.000000 22 H 2.858154 0.000000 23 H 2.857816 2.450712 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): 1.7388862 0.7712970 0.7488381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163044 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021478 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814848 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 4.021484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866069 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 H 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 C 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 H 0.861629 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.254879 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866644 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861622 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.396648 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396647 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.797009 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869915 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867524 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859978 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859978 Mulliken charges: 1 1 C -0.163045 2 C -0.127562 3 C -0.127563 4 C -0.163044 5 C -0.021478 6 H 0.185152 7 C -0.021484 8 H 0.185151 9 H 0.133931 10 H 0.133932 11 C -0.254875 12 H 0.133359 13 H 0.138371 14 C -0.254879 15 H 0.133356 16 H 0.138378 17 O -0.396648 18 O -0.396647 19 C 0.202991 20 H 0.130085 21 H 0.132476 22 H 0.140022 23 H 0.140022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023024 2 C 0.006370 3 C 0.006369 4 C -0.023022 5 C 0.163674 7 C 0.163667 11 C 0.016854 14 C 0.016855 17 O -0.396648 18 O -0.396647 19 C 0.465552 APT charges: 1 1 C -0.163045 2 C -0.127562 3 C -0.127563 4 C -0.163044 5 C -0.021478 6 H 0.185152 7 C -0.021484 8 H 0.185151 9 H 0.133931 10 H 0.133932 11 C -0.254875 12 H 0.133359 13 H 0.138371 14 C -0.254879 15 H 0.133356 16 H 0.138378 17 O -0.396648 18 O -0.396647 19 C 0.202991 20 H 0.130085 21 H 0.132476 22 H 0.140022 23 H 0.140022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023024 2 C 0.006370 3 C 0.006369 4 C -0.023022 5 C 0.163674 7 C 0.163667 11 C 0.016854 14 C 0.016855 17 O -0.396648 18 O -0.396647 19 C 0.465552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8726 Y= -0.0001 Z= -0.8205 Tot= 1.1978 N-N= 3.607272978208D+02 E-N=-6.454677039283D+02 KE=-3.713609156161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 0.000 77.951 -24.594 0.000 53.047 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 13:54:15 2017.