Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=calcall pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0231 0.70414 -0.70206 H 2.61756 1.24998 -1.42775 C 2.02371 -0.7022 -0.70298 H 2.61851 -1.24654 -1.42954 C 1.09481 -1.35478 0.1002 H 0.93559 -2.42856 0.00646 C 1.09334 1.35483 0.10179 H 0.93361 2.42871 0.00969 C -0.62821 -0.69985 -0.99683 H -0.36774 -1.41558 -1.75317 C -0.6283 0.701 -0.99583 H -0.36844 1.41758 -1.75167 C 0.70272 0.7695 1.43491 H 1.42128 1.14118 2.19511 H -0.28884 1.15866 1.74207 C 0.70357 -0.77147 1.43399 H 1.42262 -1.14324 2.1937 H -0.28753 -1.16211 1.74071 O -1.69759 1.16491 -0.1981 O -1.69706 -1.16514 -0.19949 C -2.36114 -0.00058 0.35929 H -2.21776 -0.00121 1.44745 H -3.40321 -0.0006 0.01272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406339 2.165406 0.000000 4 H 2.165387 2.496525 1.085354 0.000000 5 C 2.396766 3.382042 1.390616 2.161831 0.000000 6 H 3.390942 4.291585 2.160470 2.508290 1.089562 7 C 1.390694 2.161884 2.396795 3.382052 2.709613 8 H 2.160497 2.508259 3.390995 4.291596 3.788005 9 C 3.014554 3.810851 2.668152 3.320744 2.145039 10 H 3.363659 4.015367 2.707553 3.008490 2.361720 11 C 2.667630 3.320175 3.014611 3.810880 2.897688 12 H 2.707430 3.008195 3.363867 4.015370 3.640943 13 C 2.512831 3.477406 2.912302 3.992468 2.539241 14 H 2.991113 3.816813 3.487103 4.502519 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477425 1.507412 17 H 3.486946 4.502260 2.991084 3.816901 2.129543 18 H 3.845651 4.929193 3.394846 4.301482 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193615 5.094844 3.783116 4.488192 2.814305 21 C 4.565600 5.435526 4.565919 5.435929 3.720829 22 H 4.806542 5.763042 4.806852 5.763464 3.823658 23 H 5.518373 6.315745 5.518688 6.316141 4.698254 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857275 1.089592 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640170 4.424908 1.073400 0.000000 11 C 3.639298 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361361 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010530 14 H 4.215343 2.129601 2.582948 4.216426 5.032551 15 H 4.168899 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539264 3.510374 2.772656 3.423531 17 H 2.583263 3.274891 4.215196 3.818633 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813409 2.926357 2.293213 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308911 3.230850 22 H 4.232272 3.822703 4.231170 2.998208 3.958161 23 H 4.971942 4.697243 4.970871 3.034590 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772149 3.423692 0.000000 14 H 3.817938 4.342414 1.110128 0.000000 15 H 2.796567 3.504220 1.108593 1.769201 0.000000 16 C 3.137845 4.011178 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180045 2.284421 2.903759 18 H 3.328059 4.342586 2.192083 2.903733 2.320774 19 O 1.412432 2.060107 2.929936 3.931330 2.397677 20 O 2.293224 3.293160 3.488986 4.558209 3.339576 21 C 2.308963 3.230813 3.337249 4.356674 2.747793 22 H 2.998185 3.958192 3.020489 3.886734 2.269988 23 H 3.034724 3.786041 4.412972 5.416846 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931952 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452358 1.452385 22 H 3.021209 3.887610 2.271453 2.082842 2.082849 23 H 4.413605 5.417649 3.747335 2.076536 2.076560 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098185 1.861111 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): 1.8999851 1.0978449 1.0232382 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 383.3668586700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298627827E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857859 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201264 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080906 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823239 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823268 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.258279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862202 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857459 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258230 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857463 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425896 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425785 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876222 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871839 Mulliken charges: 1 1 C -0.201479 2 H 0.142141 3 C -0.201264 4 H 0.142127 5 C -0.080906 6 H 0.129829 7 C -0.080685 8 H 0.129821 9 C 0.006871 10 H 0.176761 11 C 0.006943 12 H 0.176732 13 C -0.258279 14 H 0.137798 15 H 0.142541 16 C -0.258230 17 H 0.137799 18 H 0.142537 19 O -0.425896 20 O -0.425785 21 C 0.208686 22 H 0.123778 23 H 0.128161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059339 3 C -0.059137 5 C 0.048923 7 C 0.049136 9 C 0.183632 11 C 0.183675 13 C 0.022059 16 C 0.022107 19 O -0.425896 20 O -0.425785 21 C 0.460625 APT charges: 1 1 C -0.201479 2 H 0.142141 3 C -0.201264 4 H 0.142127 5 C -0.080906 6 H 0.129829 7 C -0.080685 8 H 0.129821 9 C 0.006871 10 H 0.176761 11 C 0.006943 12 H 0.176732 13 C -0.258279 14 H 0.137798 15 H 0.142541 16 C -0.258230 17 H 0.137799 18 H 0.142537 19 O -0.425896 20 O -0.425785 21 C 0.208686 22 H 0.123778 23 H 0.128161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059339 3 C -0.059137 5 C 0.048923 7 C 0.049136 9 C 0.183632 11 C 0.183675 13 C 0.022059 16 C 0.022107 19 O -0.425896 20 O -0.425785 21 C 0.460625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0674 Y= -0.0006 Z= 0.2351 Tot= 0.2445 N-N= 3.833668586700D+02 E-N=-6.904674513413D+02 KE=-3.754912265115D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.514 0.018 83.840 -10.164 0.015 46.269 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 -0.000000366 -0.000009680 -0.000005916 2 1 0.000001244 0.000000146 0.000000948 3 6 0.000008243 0.000019593 -0.000018955 4 1 0.000002531 -0.000000426 0.000002230 5 6 -0.000020925 -0.000007509 0.000002923 6 1 0.000005167 -0.000003413 0.000003128 7 6 0.000004695 0.000003766 0.000006812 8 1 0.000000265 -0.000000987 -0.000000166 9 6 0.000006310 -0.000016803 0.000015578 10 1 0.000008533 0.000001360 -0.000003732 11 6 -0.000004653 0.000018097 -0.000000838 12 1 -0.000002784 -0.000001192 0.000001111 13 6 0.000001140 -0.000003212 -0.000001532 14 1 -0.000000180 0.000001283 -0.000000099 15 1 0.000003765 -0.000000369 -0.000001530 16 6 0.000000611 0.000003859 0.000000886 17 1 -0.000003925 -0.000002825 0.000002178 18 1 -0.000002179 0.000002862 -0.000003758 19 8 0.000003901 -0.000001196 -0.000002374 20 8 -0.000008275 -0.000001099 0.000003520 21 6 0.000001656 -0.000000274 -0.000002891 22 1 -0.000004727 -0.000001547 0.000002575 23 1 -0.000000045 -0.000000432 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020925 RMS 0.000006430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 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 2.044812 0.698436 -0.685244 2 1 0 2.644989 1.252631 -1.399978 3 6 0 2.045412 -0.696516 -0.686159 4 1 0 2.645946 -1.249215 -1.401772 5 6 0 1.097726 -1.351043 0.113183 6 1 0 0.954706 -2.427687 0.024673 7 6 0 1.096242 1.351070 0.114752 8 1 0 0.952742 2.427822 0.027913 9 6 0 -0.594977 -0.707043 -0.967394 10 1 0 -0.364157 -1.408838 -1.748362 11 6 0 -0.595049 0.708171 -0.966379 12 1 0 -0.364862 1.410810 -1.746856 13 6 0 0.722746 0.769609 1.455214 14 1 0 1.443066 1.141988 2.212392 15 1 0 -0.268590 1.158144 1.765276 16 6 0 0.723602 -0.771605 1.454288 17 1 0 1.444398 -1.144067 2.210987 18 1 0 -0.267282 -1.161620 1.763916 19 8 0 -1.677826 1.164548 -0.179245 20 8 0 -1.677300 -1.164798 -0.180636 21 6 0 -2.340581 -0.000589 0.378155 22 1 0 -2.197877 -0.001219 1.466480 23 1 0 -3.382684 -0.000613 0.031535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085444 0.000000 3 C 1.394952 2.160603 0.000000 4 H 2.160582 2.501846 1.085458 0.000000 5 C 2.394749 3.385675 1.401949 2.168512 0.000000 6 H 3.385994 4.293183 2.166073 2.506758 1.089702 7 C 1.402038 2.168574 2.394784 3.385692 2.702114 8 H 2.166099 2.506720 3.386047 4.293196 3.782606 9 C 3.003908 3.811145 2.655345 3.314546 2.108939 10 H 3.372529 4.032338 2.727948 3.034193 2.367656 11 C 2.654806 3.313954 3.003948 3.811164 2.875987 12 H 2.727824 3.033900 3.372732 4.032342 3.636859 13 C 2.516840 3.475694 2.912807 3.992082 2.537483 14 H 2.992512 3.808684 3.484898 4.497439 3.277368 15 H 3.401207 4.303103 3.847583 4.931540 3.300340 16 C 2.912767 3.992003 2.516809 3.475715 1.508071 17 H 3.484747 4.497182 2.992485 3.808779 2.136305 18 H 3.847593 4.931547 3.401138 4.303040 2.150359 19 O 3.785674 4.492736 4.193211 5.100571 3.757313 20 O 4.192897 5.100289 3.785951 4.493191 2.796746 21 C 4.566303 5.439506 4.566619 5.439914 3.703497 22 H 4.808310 5.765594 4.808616 5.766020 3.809781 23 H 5.519071 6.320814 5.519383 6.321214 4.680213 6 7 8 9 10 6 H 0.000000 7 C 3.782480 0.000000 8 H 4.855510 1.089737 0.000000 9 C 2.519192 2.875255 3.635030 0.000000 10 H 2.433332 3.636077 4.428243 1.075037 0.000000 11 C 3.635592 2.107754 2.518228 1.415214 2.268598 12 H 4.428728 2.367272 2.433146 2.268439 2.819649 13 C 3.510406 1.508123 2.199945 3.128246 4.023666 14 H 4.215114 2.136374 2.581808 4.205184 5.045824 15 H 4.169452 2.150399 2.474301 3.324595 4.352491 16 C 2.199957 2.537512 3.510468 2.758144 3.441838 17 H 2.582140 3.277365 4.214965 3.801598 4.360897 18 H 2.474095 3.300387 4.169684 2.788204 3.522300 19 O 4.458246 2.795832 2.925520 2.301433 3.287882 20 O 2.926516 3.756246 4.457302 1.414197 2.059530 21 C 4.107879 3.702447 4.106802 2.314458 3.226684 22 H 4.231469 3.808816 4.230381 2.998536 3.959688 23 H 4.970280 4.679182 4.969228 3.044374 3.776590 11 12 13 14 15 11 C 0.000000 12 H 1.075096 0.000000 13 C 2.757620 3.441988 0.000000 14 H 3.800880 4.360792 1.109435 0.000000 15 H 2.787649 3.522524 1.108984 1.769163 0.000000 16 C 3.128611 4.024303 1.541215 2.180411 2.192052 17 H 4.205447 5.046319 2.180397 2.286056 2.903991 18 H 3.325366 4.353440 2.192053 2.903969 2.319765 19 O 1.414308 2.059593 2.930901 3.931972 2.401489 20 O 2.301451 3.287750 3.489722 4.559006 3.341721 21 C 2.314518 3.226637 3.337249 4.357280 2.749529 22 H 2.998516 3.959710 3.020653 3.888415 2.270584 23 H 3.044522 3.776512 4.413010 5.417521 3.747820 16 17 18 19 20 16 C 0.000000 17 H 1.109445 0.000000 18 H 1.108978 1.769189 0.000000 19 O 3.490556 4.559737 3.343138 0.000000 20 O 2.931196 3.932594 2.401967 2.329347 0.000000 21 C 3.337925 4.358082 2.750799 1.451717 1.451748 22 H 3.021371 3.889288 2.272047 2.082758 2.082764 23 H 4.413642 5.418322 3.748974 2.075709 2.075735 21 22 23 21 C 0.000000 22 H 1.097641 0.000000 23 H 1.098237 1.860869 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): 1.9036877 1.1009879 1.0259145 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 383.5241338347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.036849 -0.000021 0.036634 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669921156839E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.01D-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 0.002448946 -0.005245006 -0.002780469 2 1 0.000577736 0.000175650 0.000664436 3 6 0.002453733 0.005260512 -0.002785539 4 1 0.000579599 -0.000176250 0.000665502 5 6 -0.015053350 0.002734096 -0.005182043 6 1 0.000071813 0.000067700 -0.000027080 7 6 -0.015040303 -0.002743514 -0.005192338 8 1 0.000068373 -0.000071971 -0.000029572 9 6 0.011894053 -0.007613718 0.008274342 10 1 -0.001235211 0.000757588 -0.000862071 11 6 0.011892877 0.007613076 0.008276321 12 1 -0.001245794 -0.000757532 -0.000856794 13 6 0.000561179 0.000121236 0.000745700 14 1 0.000128507 0.000050683 -0.000124154 15 1 0.000063248 -0.000040099 0.000221210 16 6 0.000560940 -0.000120625 0.000747947 17 1 0.000124588 -0.000051873 -0.000121548 18 1 0.000057188 0.000042291 0.000218726 19 8 0.000108150 -0.000432339 -0.000654286 20 8 0.000098216 0.000431242 -0.000649773 21 6 0.000800148 0.000000877 -0.000468736 22 1 0.000007917 -0.000001606 -0.000025180 23 1 0.000077446 -0.000000418 -0.000054599 ------------------------------------------------------------------- Cartesian Forces: Max 0.015053350 RMS 0.004085187 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 = 0.000015001 at pt 45 Maximum DWI gradient std dev = 0.024106120 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # 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 2.047486 0.692612 -0.688280 2 1 0 2.653273 1.255440 -1.391320 3 6 0 2.048084 -0.690680 -0.689192 4 1 0 2.654257 -1.252027 -1.393103 5 6 0 1.080885 -1.347891 0.107215 6 1 0 0.955933 -2.427356 0.024508 7 6 0 1.079411 1.347913 0.108777 8 1 0 0.953936 2.427476 0.027725 9 6 0 -0.581640 -0.715268 -0.957885 10 1 0 -0.380271 -1.400916 -1.762572 11 6 0 -0.581721 0.716391 -0.956868 12 1 0 -0.381062 1.402917 -1.761057 13 6 0 0.723425 0.769744 1.456087 14 1 0 1.444742 1.142693 2.210948 15 1 0 -0.267970 1.157533 1.768311 16 6 0 0.724270 -0.771740 1.455161 17 1 0 1.446015 -1.144793 2.209572 18 1 0 -0.266713 -1.160973 1.766911 19 8 0 -1.677798 1.164199 -0.179781 20 8 0 -1.677278 -1.164452 -0.181171 21 6 0 -2.339679 -0.000588 0.377614 22 1 0 -2.197795 -0.001232 1.466125 23 1 0 -3.381745 -0.000615 0.030765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085366 0.000000 3 C 1.383293 2.155603 0.000000 4 H 2.155590 2.507468 1.085379 0.000000 5 C 2.393906 3.390479 1.414802 2.176154 0.000000 6 H 3.381384 4.295174 2.172143 2.505060 1.089815 7 C 1.414881 2.176209 2.393939 3.390497 2.695806 8 H 2.172156 2.505015 3.381423 4.295181 3.778337 9 C 2.994515 3.812640 2.643529 3.308860 2.073316 10 H 3.380972 4.049254 2.748361 3.060562 2.373583 11 C 2.642997 3.308249 2.994557 3.812679 2.856185 12 H 2.748314 3.060334 3.381242 4.049355 3.632448 13 C 2.521388 3.473895 2.913723 3.991686 2.536063 14 H 2.995228 3.801262 3.483689 4.492972 3.280411 15 H 3.407686 4.304244 3.849587 4.933552 3.294815 16 C 2.913686 3.991613 2.521369 3.473922 1.508670 17 H 3.483586 4.492774 2.995252 3.801397 2.143472 18 H 3.849578 4.933538 3.407623 4.304189 2.146054 19 O 3.789288 4.498259 4.193122 5.106564 3.742098 20 O 4.192817 5.106272 3.789573 4.498738 2.779258 21 C 4.567699 5.443924 4.568015 5.444349 3.686272 22 H 4.810955 5.768629 4.811259 5.769062 3.796033 23 H 5.520339 6.326251 5.520650 6.326670 4.662196 6 7 8 9 10 6 H 0.000000 7 C 3.778228 0.000000 8 H 4.854833 1.089848 0.000000 9 C 2.502094 2.855447 3.634042 0.000000 10 H 2.456151 3.631623 4.431914 1.076190 0.000000 11 C 3.634642 2.072144 2.501096 1.431659 2.274364 12 H 4.432471 2.373244 2.455948 2.274209 2.803834 13 C 3.510688 1.508725 2.200325 3.120212 4.036048 14 H 4.214820 2.143526 2.580314 4.195205 5.058605 15 H 4.170159 2.146098 2.476984 3.322337 4.361813 16 C 2.200341 2.536101 3.510741 2.744336 3.459723 17 H 2.580630 3.280446 4.214701 3.785322 4.379367 18 H 2.476804 3.294840 4.170338 2.778911 3.539452 19 O 4.458424 2.778348 2.926594 2.310716 3.281558 20 O 2.927632 3.741041 4.457451 1.416147 2.058876 21 C 4.107913 3.685228 4.106801 2.320566 3.221893 22 H 4.232061 3.795085 4.230961 2.999605 3.960681 23 H 4.970369 4.661173 4.969283 3.054300 3.766397 11 12 13 14 15 11 C 0.000000 12 H 1.076245 0.000000 13 C 2.743831 3.459887 0.000000 14 H 3.784620 4.379281 1.108695 0.000000 15 H 2.778426 3.539696 1.109382 1.769048 0.000000 16 C 3.120582 4.036701 1.541485 2.180676 2.191962 17 H 4.195481 5.059144 2.180672 2.287487 2.903991 18 H 3.323055 4.362702 2.191952 2.903984 2.318507 19 O 1.416256 2.058870 2.932154 3.932722 2.404729 20 O 2.310741 3.281403 3.490717 4.559842 3.343389 21 C 2.320629 3.221789 3.337532 4.357757 2.750866 22 H 2.999596 3.960664 3.021263 3.889910 2.271184 23 H 3.054448 3.766249 4.413323 5.418056 3.749130 16 17 18 19 20 16 C 0.000000 17 H 1.108702 0.000000 18 H 1.109386 1.769081 0.000000 19 O 3.491536 4.560555 3.344726 0.000000 20 O 2.932446 3.933319 2.405146 2.328652 0.000000 21 C 3.338198 4.358527 2.752058 1.451036 1.451068 22 H 3.021964 3.890732 2.272564 2.082699 2.082692 23 H 4.413944 5.418820 3.750208 2.074743 2.074764 21 22 23 21 C 0.000000 22 H 1.097719 0.000000 23 H 1.098274 1.860644 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): 1.9065879 1.1037609 1.0281976 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 383.6437068002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= -0.000088 0.000000 -0.000108 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106411300793E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-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 0.004413175 -0.008977948 -0.005154173 2 1 0.001233141 0.000415361 0.001372906 3 6 0.004407372 0.008991677 -0.005141998 4 1 0.001234957 -0.000415744 0.001373249 5 6 -0.029915631 0.005829672 -0.011156967 6 1 0.000151285 0.000120961 -0.000049464 7 6 -0.029923504 -0.005836253 -0.011178181 8 1 0.000152631 -0.000120374 -0.000048797 9 6 0.023923708 -0.014296959 0.016995744 10 1 -0.002386377 0.001394156 -0.001836037 11 6 0.023926072 0.014288257 0.017017929 12 1 -0.002387129 -0.001393623 -0.001834697 13 6 0.001109567 0.000214810 0.001508991 14 1 0.000277669 0.000128958 -0.000272258 15 1 0.000106696 -0.000107788 0.000497691 16 6 0.001100069 -0.000214097 0.001507946 17 1 0.000274572 -0.000129534 -0.000270718 18 1 0.000104275 0.000108851 0.000495508 19 8 0.000160898 -0.000857476 -0.001313660 20 8 0.000160783 0.000856183 -0.001316817 21 6 0.001705478 0.000001259 -0.001019271 22 1 0.000017868 -0.000000418 -0.000054712 23 1 0.000152427 0.000000068 -0.000122211 ------------------------------------------------------------------- Cartesian Forces: Max 0.029923504 RMS 0.008110831 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 = 0.000015074 at pt 13 Maximum DWI gradient std dev = 0.011049686 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51543 # 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 2.049919 0.687718 -0.691137 2 1 0 2.661855 1.258471 -1.382054 3 6 0 2.050514 -0.685779 -0.692042 4 1 0 2.662851 -1.255060 -1.383837 5 6 0 1.063969 -1.344586 0.100817 6 1 0 0.956855 -2.426752 0.024201 7 6 0 1.062492 1.344605 0.102368 8 1 0 0.954870 2.426875 0.027425 9 6 0 -0.568136 -0.723198 -0.948162 10 1 0 -0.395752 -1.392112 -1.775462 11 6 0 -0.568216 0.724315 -0.947133 12 1 0 -0.396541 1.394119 -1.773937 13 6 0 0.724043 0.769853 1.456909 14 1 0 1.446707 1.143643 2.208963 15 1 0 -0.267249 1.156775 1.771770 16 6 0 0.724883 -0.771848 1.455982 17 1 0 1.447963 -1.145746 2.207595 18 1 0 -0.266006 -1.160209 1.770357 19 8 0 -1.677723 1.163831 -0.180335 20 8 0 -1.677203 -1.164084 -0.181727 21 6 0 -2.338689 -0.000587 0.377026 22 1 0 -2.197690 -0.001235 1.465747 23 1 0 -3.380706 -0.000614 0.029893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085168 0.000000 3 C 1.373497 2.151734 0.000000 4 H 2.151721 2.513531 1.085181 0.000000 5 C 2.393647 3.395298 1.426857 2.183720 0.000000 6 H 3.377339 4.297144 2.177173 2.503169 1.090150 7 C 1.426941 2.183779 2.393685 3.395321 2.689191 8 H 2.177184 2.503117 3.377378 4.297150 3.773752 9 C 2.985123 3.814199 2.631411 3.303326 2.037216 10 H 3.388623 4.065627 2.767115 3.086617 2.377703 11 C 2.630875 3.302702 2.985160 3.814240 2.835944 12 H 2.767061 3.086382 3.388886 4.065735 3.626058 13 C 2.525627 3.471826 2.914855 3.991125 2.534834 14 H 2.997050 3.792779 3.482412 4.487871 3.283603 15 H 3.413970 4.305415 3.851934 4.935614 3.289533 16 C 2.914820 3.991053 2.525611 3.471856 1.509795 17 H 3.482325 4.487691 2.997088 3.792926 2.150698 18 H 3.851921 4.935593 3.413906 4.305361 2.142473 19 O 3.792482 4.503890 4.193167 5.112732 3.726671 20 O 4.192864 5.112434 3.792765 4.504377 2.761601 21 C 4.568875 5.448397 4.569190 5.448829 3.668884 22 H 4.813417 5.771656 4.813719 5.772093 3.782334 23 H 5.521356 6.331779 5.521665 6.332207 4.643967 6 7 8 9 10 6 H 0.000000 7 C 3.773645 0.000000 8 H 4.853628 1.090187 0.000000 9 C 2.484589 2.835202 3.632393 0.000000 10 H 2.477663 3.625237 4.433875 1.077769 0.000000 11 C 3.632982 2.036031 2.483599 1.447514 2.279285 12 H 4.434415 2.377341 2.477459 2.279119 2.786232 13 C 3.510717 1.509857 2.200552 3.111799 4.046759 14 H 4.214364 2.150755 2.578312 4.184750 5.069552 15 H 4.170622 2.142521 2.479812 3.320070 4.369919 16 C 2.200571 2.534882 3.510769 2.730234 3.476030 17 H 2.578638 3.283659 4.214250 3.768555 4.395990 18 H 2.479633 3.289557 4.170794 2.769947 3.555763 19 O 4.458152 2.760685 2.927284 2.319832 3.274251 20 O 2.928310 3.725608 4.457190 1.418391 2.057694 21 C 4.107477 3.667835 4.106377 2.326617 3.216294 22 H 4.232298 3.781385 4.231209 3.000606 3.960677 23 H 4.969971 4.642938 4.968897 3.064191 3.755732 11 12 13 14 15 11 C 0.000000 12 H 1.077829 0.000000 13 C 2.729730 3.476174 0.000000 14 H 3.767850 4.395884 1.107948 0.000000 15 H 2.769483 3.555993 1.109732 1.768885 0.000000 16 C 3.112166 4.047393 1.541702 2.181082 2.191720 17 H 4.185023 5.070080 2.181079 2.289390 2.904048 18 H 3.320770 4.370773 2.191708 2.904048 2.316985 19 O 1.418505 2.057676 2.933303 3.933347 2.408361 20 O 2.319860 3.274085 3.491593 4.560682 3.345222 21 C 2.326683 3.216176 3.337672 4.358266 2.752392 22 H 3.000600 3.960645 3.021784 3.891625 2.271836 23 H 3.064343 3.755573 4.413497 5.418633 3.750640 16 17 18 19 20 16 C 0.000000 17 H 1.107955 0.000000 18 H 1.109737 1.768919 0.000000 19 O 3.492407 4.561389 3.346537 0.000000 20 O 2.933592 3.933937 2.408760 2.327915 0.000000 21 C 3.338333 4.359026 2.753563 1.450309 1.450342 22 H 3.022478 3.892432 2.273195 2.082626 2.082618 23 H 4.414113 5.419387 3.751698 2.073711 2.073733 21 22 23 21 C 0.000000 22 H 1.097814 0.000000 23 H 1.098317 1.860431 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): 1.9096776 1.1066642 1.0305072 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 383.7794415476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= -0.000061 0.000000 -0.000071 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168438794983E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.10D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.94D-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 0.005340920 -0.010191397 -0.006535279 2 1 0.001748711 0.000625200 0.001983014 3 6 0.005335825 0.010208045 -0.006519797 4 1 0.001751129 -0.000625942 0.001983096 5 6 -0.040966284 0.008419856 -0.016332151 6 1 0.000135855 0.000188301 -0.000091214 7 6 -0.040974060 -0.008424286 -0.016360136 8 1 0.000138972 -0.000187696 -0.000089542 9 6 0.033047761 -0.018558516 0.023827872 10 1 -0.003059927 0.001983878 -0.002306265 11 6 0.033047855 0.018543100 0.023858017 12 1 -0.003057700 -0.001982774 -0.002304056 13 6 0.001364954 0.000226185 0.001894063 14 1 0.000445123 0.000225438 -0.000489675 15 1 0.000164113 -0.000170714 0.000772736 16 6 0.001355295 -0.000225079 0.001893765 17 1 0.000442141 -0.000225390 -0.000488123 18 1 0.000161776 0.000171236 0.000770662 19 8 0.000383554 -0.001221611 -0.001840019 20 8 0.000384221 0.001220976 -0.001843446 21 6 0.002563703 0.000001379 -0.001515617 22 1 0.000022868 -0.000000333 -0.000079336 23 1 0.000223197 0.000000141 -0.000188570 ------------------------------------------------------------------- Cartesian Forces: Max 0.040974060 RMS 0.011084381 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006531387 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77311 # 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 2.051981 0.683821 -0.693729 2 1 0 2.670654 1.261731 -1.372115 3 6 0 2.052574 -0.681875 -0.694628 4 1 0 2.671662 -1.258324 -1.373898 5 6 0 1.047007 -1.341016 0.093865 6 1 0 0.957211 -2.425812 0.023647 7 6 0 1.045528 1.341034 0.095404 8 1 0 0.955244 2.425939 0.026879 9 6 0 -0.554416 -0.730629 -0.938147 10 1 0 -0.410107 -1.382508 -1.786657 11 6 0 -0.554498 0.731738 -0.937106 12 1 0 -0.410880 1.384522 -1.785119 13 6 0 0.724565 0.769929 1.457634 14 1 0 1.449113 1.144879 2.206190 15 1 0 -0.266365 1.155910 1.775807 16 6 0 0.725401 -0.771924 1.456708 17 1 0 1.450355 -1.146979 2.204830 18 1 0 -0.265133 -1.159342 1.774385 19 8 0 -1.677563 1.163441 -0.180913 20 8 0 -1.677042 -1.163695 -0.182306 21 6 0 -2.337577 -0.000587 0.376375 22 1 0 -2.197574 -0.001236 1.465338 23 1 0 -3.379551 -0.000614 0.028911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 C 1.365696 2.149096 0.000000 4 H 2.149084 2.520055 1.084883 0.000000 5 C 2.393792 3.399944 1.437829 2.191043 0.000000 6 H 3.373865 4.299071 2.181068 2.501100 1.090769 7 C 1.437918 2.191105 2.393837 3.399974 2.682051 8 H 2.181074 2.501040 3.373902 4.299077 3.768668 9 C 2.975519 3.815613 2.618793 3.297866 2.000544 10 H 3.395008 4.081046 2.783561 3.111767 2.379341 11 C 2.618255 3.297231 2.975554 3.815657 2.814965 12 H 2.783487 3.111512 3.395257 4.081152 3.617260 13 C 2.529390 3.469383 2.916089 3.990310 2.533758 14 H 2.997591 3.782867 3.480795 4.481856 3.286835 15 H 3.419971 4.306588 3.854605 4.937729 3.284588 16 C 2.916056 3.990238 2.529376 3.469415 1.511502 17 H 3.480722 4.481690 2.997640 3.783025 2.157896 18 H 3.854588 4.937702 3.419907 4.306535 2.139828 19 O 3.795064 4.509503 4.193210 5.118976 3.710942 20 O 4.192908 5.118672 3.795347 4.509997 2.743749 21 C 4.569655 5.452801 4.569970 5.453240 3.651297 22 H 4.815557 5.774589 4.815857 5.775032 3.768721 23 H 5.521974 6.337300 5.522283 6.337736 4.625507 6 7 8 9 10 6 H 0.000000 7 C 3.768565 0.000000 8 H 4.851753 1.090810 0.000000 9 C 2.466519 2.814220 3.629638 0.000000 10 H 2.497046 3.616450 4.433663 1.079694 0.000000 11 C 3.630212 1.999350 2.465543 1.462367 2.283117 12 H 4.434180 2.378946 2.496834 2.282942 2.767031 13 C 3.510443 1.511572 2.200600 3.102779 4.055353 14 H 4.213703 2.157956 2.575736 4.173549 5.078110 15 H 4.170844 2.139880 2.482751 3.317763 4.376685 16 C 2.200624 2.533816 3.510494 2.715690 3.490216 17 H 2.576075 3.286909 4.213591 3.751101 4.410074 18 H 2.482571 3.284614 4.171012 2.761397 3.570972 19 O 4.457199 2.742829 2.927242 2.328597 3.265994 20 O 2.928250 3.709876 4.456250 1.420962 2.055954 21 C 4.106308 3.650245 4.105221 2.332507 3.209914 22 H 4.231987 3.767774 4.230910 3.001453 3.959598 23 H 4.968816 4.624474 4.967757 3.074006 3.744799 11 12 13 14 15 11 C 0.000000 12 H 1.079758 0.000000 13 C 2.715187 3.490331 0.000000 14 H 3.750394 4.409938 1.107200 0.000000 15 H 2.760949 3.571182 1.110026 1.768676 0.000000 16 C 3.103142 4.055963 1.541854 2.181654 2.191339 17 H 4.173821 5.078621 2.181653 2.291859 2.904219 18 H 3.318449 4.377506 2.191329 2.904226 2.315253 19 O 1.421081 2.055927 2.934264 3.933790 2.412528 20 O 2.328626 3.265821 3.492281 4.561499 3.347354 21 C 2.332574 3.209788 3.337593 4.358823 2.754236 22 H 3.001448 3.959554 3.022193 3.893683 2.272652 23 H 3.074159 3.744638 4.413474 5.419289 3.752482 16 17 18 19 20 16 C 0.000000 17 H 1.107208 0.000000 18 H 1.110031 1.768710 0.000000 19 O 3.493090 4.562202 3.348653 0.000000 20 O 2.934550 3.934376 2.412913 2.327137 0.000000 21 C 3.338251 4.359575 2.755390 1.449535 1.449569 22 H 3.022883 3.894479 2.273995 2.082553 2.082545 23 H 4.414087 5.420035 3.753523 2.072635 2.072657 21 22 23 21 C 0.000000 22 H 1.097926 0.000000 23 H 1.098381 1.860213 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): 1.9131485 1.1097835 1.0329148 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 383.9412833178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245806789677E-01 A.U. after 14 cycles NFock= 13 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=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-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 0.005240834 -0.009491108 -0.006929554 2 1 0.002086681 0.000783889 0.002464746 3 6 0.005238755 0.009508930 -0.006914154 4 1 0.002089574 -0.000784925 0.002464785 5 6 -0.047976354 0.010491673 -0.020488047 6 1 0.000007592 0.000290969 -0.000165857 7 6 -0.047976459 -0.010491700 -0.020517265 8 1 0.000011778 -0.000290227 -0.000163705 9 6 0.039087689 -0.020288546 0.028633983 10 1 -0.003257185 0.002450128 -0.002311471 11 6 0.039080194 0.020265832 0.028664740 12 1 -0.003252633 -0.002448461 -0.002308366 13 6 0.001314078 0.000175380 0.001883291 14 1 0.000628820 0.000327017 -0.000767024 15 1 0.000234035 -0.000215632 0.001035875 16 6 0.001304721 -0.000173673 0.001884217 17 1 0.000625971 -0.000326286 -0.000765454 18 1 0.000231707 0.000215792 0.001033929 19 8 0.000811120 -0.001498892 -0.002224915 20 8 0.000811286 0.001498718 -0.002227667 21 6 0.003339895 0.000001220 -0.001935011 22 1 0.000030236 -0.000000299 -0.000101201 23 1 0.000287666 0.000000201 -0.000245875 ------------------------------------------------------------------- Cartesian Forces: Max 0.047976459 RMS 0.012980839 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004539253 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03080 # 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 2.053652 0.680791 -0.696048 2 1 0 2.679560 1.265182 -1.361516 3 6 0 2.054245 -0.678838 -0.696942 4 1 0 2.680581 -1.261779 -1.363298 5 6 0 1.030036 -1.337197 0.086402 6 1 0 0.956842 -2.424507 0.022793 7 6 0 1.028558 1.337215 0.087932 8 1 0 0.954892 2.424637 0.026035 9 6 0 -0.540541 -0.737518 -0.927861 10 1 0 -0.422993 -1.372276 -1.795956 11 6 0 -0.540627 0.738619 -0.926810 12 1 0 -0.423745 1.374298 -1.794404 13 6 0 0.724974 0.769975 1.458226 14 1 0 1.452022 1.146381 2.202523 15 1 0 -0.265278 1.154997 1.780442 16 6 0 0.725808 -0.771969 1.457300 17 1 0 1.453253 -1.148478 2.201168 18 1 0 -0.264055 -1.158430 1.779013 19 8 0 -1.677289 1.163035 -0.181512 20 8 0 -1.676769 -1.163288 -0.182905 21 6 0 -2.336334 -0.000587 0.375663 22 1 0 -2.197433 -0.001237 1.464891 23 1 0 -3.378274 -0.000613 0.027824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084491 0.000000 3 C 1.359629 2.147531 0.000000 4 H 2.147519 2.526962 1.084503 0.000000 5 C 2.394220 3.404375 1.447781 2.198094 0.000000 6 H 3.370845 4.300915 2.183957 2.498891 1.091626 7 C 1.447873 2.198157 2.394271 3.404412 2.674413 8 H 2.183959 2.498822 3.370880 4.300920 3.763068 9 C 2.965666 3.816794 2.605702 3.292428 1.963429 10 H 3.399802 4.095212 2.797391 3.135534 2.378191 11 C 2.605164 3.291784 2.965702 3.816843 2.793311 12 H 2.797290 3.135251 3.400033 4.095313 3.605982 13 C 2.532634 3.466494 2.917322 3.989162 2.532811 14 H 2.996739 3.771383 3.478648 4.474782 3.290015 15 H 3.425684 4.307681 3.857535 4.939837 3.280037 16 C 2.917291 3.989092 2.532623 3.466529 1.513736 17 H 3.478587 4.474628 2.996798 3.771550 2.164940 18 H 3.857515 4.939806 3.425620 4.307630 2.138120 19 O 3.797003 4.514973 4.193151 5.125170 3.694934 20 O 4.192849 5.124860 3.797288 4.515476 2.725722 21 C 4.569991 5.457028 4.570306 5.457474 3.633544 22 H 4.817317 5.777322 4.817617 5.777771 3.755206 23 H 5.522148 6.342701 5.522458 6.343144 4.606851 6 7 8 9 10 6 H 0.000000 7 C 3.762969 0.000000 8 H 4.849145 1.091670 0.000000 9 C 2.447821 2.792567 3.625668 0.000000 10 H 2.513758 3.605188 4.431114 1.081815 0.000000 11 C 3.626227 1.962234 2.446865 1.476138 2.285855 12 H 4.431607 2.377761 2.513533 2.285674 2.746575 13 C 3.509835 1.513813 2.200441 3.093133 4.061621 14 H 4.212798 2.165002 2.572581 4.161573 5.084009 15 H 4.170822 2.138178 2.485709 3.315462 4.382078 16 C 2.200470 2.532881 3.509884 2.700707 3.501968 17 H 2.572935 3.290107 4.212686 3.732952 4.421243 18 H 2.485528 3.280068 4.170987 2.753321 3.584883 19 O 4.455428 2.724802 2.926277 2.336950 3.256914 20 O 2.927266 3.693868 4.454492 1.423816 2.053671 21 C 4.104256 3.632493 4.103184 2.338187 3.202864 22 H 4.230996 3.754263 4.229932 3.002110 3.957462 23 H 4.966741 4.605818 4.965699 3.083681 3.733808 11 12 13 14 15 11 C 0.000000 12 H 1.081882 0.000000 13 C 2.700208 3.502051 0.000000 14 H 3.732244 4.421071 1.106462 0.000000 15 H 2.752890 3.585070 1.110255 1.768431 0.000000 16 C 3.093495 4.062205 1.541944 2.182387 2.190861 17 H 4.161844 5.084498 2.182387 2.294860 2.904541 18 H 3.316137 4.382866 2.190851 2.904554 2.313428 19 O 1.423938 2.053638 2.934979 3.934016 2.417251 20 O 2.336978 3.256738 3.492733 4.562255 3.349848 21 C 2.338253 3.202733 3.337261 4.359426 2.756456 22 H 3.002104 3.957407 3.022461 3.896107 2.273691 23 H 3.083834 3.733649 4.413218 5.420024 3.754709 16 17 18 19 20 16 C 0.000000 17 H 1.106471 0.000000 18 H 1.110261 1.768463 0.000000 19 O 3.493539 4.562954 3.351131 0.000000 20 O 2.935264 3.934598 2.417624 2.326323 0.000000 21 C 3.337915 4.360171 2.757595 1.448723 1.448758 22 H 3.023147 3.896893 2.275020 2.082479 2.082471 23 H 4.413827 5.420763 3.755737 2.071532 2.071555 21 22 23 21 C 0.000000 22 H 1.098049 0.000000 23 H 1.098467 1.859986 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): 1.9170634 1.1131406 1.0354410 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 384.1327512532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000010 0.000000 0.000014 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332492943658E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-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 0.004503186 -0.007962497 -0.006694130 2 1 0.002279815 0.000895570 0.002838520 3 6 0.004504383 0.007980128 -0.006679999 4 1 0.002283063 -0.000896884 0.002838617 5 6 -0.052007178 0.012080294 -0.023650680 6 1 -0.000196345 0.000405473 -0.000262298 7 6 -0.051994685 -0.012073976 -0.023676463 8 1 -0.000191465 -0.000404614 -0.000259941 9 6 0.042733530 -0.020324167 0.031855158 10 1 -0.003112035 0.002771731 -0.002034388 11 6 0.042715167 0.020293681 0.031881599 12 1 -0.003105795 -0.002769533 -0.002030921 13 6 0.001068592 0.000097070 0.001573740 14 1 0.000816477 0.000419553 -0.001072508 15 1 0.000312095 -0.000237594 0.001273819 16 6 0.001059462 -0.000094517 0.001575737 17 1 0.000813812 -0.000418143 -0.001071042 18 1 0.000309807 0.000237520 0.001272084 19 8 0.001396455 -0.001696864 -0.002493686 20 8 0.001395871 0.001696888 -0.002495438 21 6 0.004029261 0.000000911 -0.002274304 22 1 0.000041358 -0.000000266 -0.000120078 23 1 0.000345169 0.000000235 -0.000293401 ------------------------------------------------------------------- Cartesian Forces: Max 0.052007178 RMS 0.014097935 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257255 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28848 # 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 2.054933 0.678472 -0.698098 2 1 0 2.688482 1.268786 -1.350254 3 6 0 2.055526 -0.676514 -0.698988 4 1 0 2.689515 -1.265389 -1.352036 5 6 0 1.013085 -1.333155 0.078493 6 1 0 0.955641 -2.422836 0.021598 7 6 0 1.011614 1.333177 0.080016 8 1 0 0.953711 2.422970 0.024849 9 6 0 -0.526577 -0.743860 -0.917329 10 1 0 -0.434171 -1.361608 -1.803319 11 6 0 -0.526671 0.744950 -0.916271 12 1 0 -0.434897 1.363638 -1.801753 13 6 0 0.725264 0.769991 1.458650 14 1 0 1.455474 1.148121 2.197892 15 1 0 -0.263951 1.154096 1.785663 16 6 0 0.726095 -0.771985 1.457725 17 1 0 1.456696 -1.150211 2.196543 18 1 0 -0.262736 -1.157529 1.784228 19 8 0 -1.676877 1.162612 -0.182129 20 8 0 -1.676357 -1.162865 -0.183523 21 6 0 -2.334954 -0.000586 0.374896 22 1 0 -2.197249 -0.001238 1.464405 23 1 0 -3.376862 -0.000612 0.026635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084049 0.000000 3 C 1.354987 2.146852 0.000000 4 H 2.146841 2.534175 1.084060 0.000000 5 C 2.394824 3.408573 1.456824 2.204864 0.000000 6 H 3.368162 4.302648 2.186008 2.496572 1.092676 7 C 1.456919 2.204927 2.394882 3.408616 2.666332 8 H 2.186004 2.496494 3.368195 4.302652 3.756977 9 C 2.955552 3.817692 2.592194 3.286977 1.926003 10 H 3.402804 4.107943 2.808468 3.157583 2.374147 11 C 2.591659 3.286329 2.955591 3.817749 2.771086 12 H 2.808338 3.157269 3.403017 4.108039 3.592307 13 C 2.535342 3.463086 2.918455 3.987607 2.531975 14 H 2.994441 3.758219 3.475812 4.466528 3.293067 15 H 3.431109 4.308595 3.860647 4.941864 3.275922 16 C 2.918426 3.987537 2.535333 3.463124 1.516429 17 H 3.475761 4.466387 2.994509 3.758393 2.171726 18 H 3.860625 4.941828 3.431046 4.308546 2.137310 19 O 3.798291 4.520193 4.192894 5.131204 3.678677 20 O 4.192593 5.130888 3.798578 4.520705 2.707535 21 C 4.569851 5.460985 4.570167 5.461439 3.615654 22 H 4.818659 5.779761 4.818959 5.780215 3.741790 23 H 5.521846 6.347881 5.522157 6.348333 4.588027 6 7 8 9 10 6 H 0.000000 7 C 3.756883 0.000000 8 H 4.845807 1.092724 0.000000 9 C 2.428480 2.770345 3.620465 0.000000 10 H 2.527470 3.591532 4.426222 1.084034 0.000000 11 C 3.621009 1.924816 2.427548 1.488810 2.287574 12 H 4.426690 2.373684 2.527230 2.287392 2.725246 13 C 3.508894 1.516511 2.200071 3.082877 4.065519 14 H 4.211629 2.171787 2.568875 4.148822 5.087159 15 H 4.170583 2.137374 2.488615 3.313212 4.386175 16 C 2.200105 2.532056 3.508942 2.685304 3.511165 17 H 2.569244 3.293175 4.211516 3.714120 4.429329 18 H 2.488434 3.275961 4.170746 2.745750 3.597433 19 O 4.452762 2.706621 2.924267 2.344854 3.247192 20 O 2.925237 3.677617 4.451841 1.426895 2.050918 21 C 4.101235 3.614609 4.100180 2.343614 3.195305 22 H 4.229248 3.740855 4.228197 3.002547 3.954373 23 H 4.963645 4.586999 4.962621 3.093155 3.722965 11 12 13 14 15 11 C 0.000000 12 H 1.084102 0.000000 13 C 2.684812 3.511213 0.000000 14 H 3.713416 4.429121 1.105743 0.000000 15 H 2.745336 3.597594 1.110414 1.768160 0.000000 16 C 3.083240 4.066077 1.541976 2.183266 2.190324 17 H 4.149095 5.087626 2.183267 2.298333 2.905043 18 H 3.313877 4.386933 2.190315 2.905062 2.311625 19 O 1.427017 2.050879 2.935403 3.933997 2.422528 20 O 2.344879 3.247016 3.492914 4.562912 3.352744 21 C 2.343677 3.195172 3.336652 4.360068 2.759096 22 H 3.002539 3.954309 3.022567 3.898899 2.275004 23 H 3.093303 3.722813 4.412701 5.420832 3.757359 16 17 18 19 20 16 C 0.000000 17 H 1.105751 0.000000 18 H 1.110420 1.768192 0.000000 19 O 3.493717 4.563607 3.354013 0.000000 20 O 2.935687 3.934577 2.422890 2.325477 0.000000 21 C 3.337303 4.360808 2.760221 1.447885 1.447920 22 H 3.023248 3.899676 2.276321 2.082404 2.082396 23 H 4.413308 5.421564 3.758373 2.070415 2.070439 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.098571 1.859750 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): 1.9214554 1.1167470 1.0380981 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 384.3557820420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424335676769E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.54D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-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 0.003456900 -0.006314435 -0.006126274 2 1 0.002364688 0.000967702 0.003127881 3 6 0.003460656 0.006331126 -0.006113617 4 1 0.002368161 -0.000969297 0.003128125 5 6 -0.053964414 0.013196821 -0.025869685 6 1 -0.000437018 0.000513006 -0.000367711 7 6 -0.053935760 -0.013182894 -0.025888255 8 1 -0.000431657 -0.000511980 -0.000365282 9 6 0.044581406 -0.019395708 0.033863310 10 1 -0.002752682 0.002959095 -0.001622483 11 6 0.044550157 0.019357201 0.033882077 12 1 -0.002745483 -0.002956528 -0.001619213 13 6 0.000729115 0.000014331 0.001061840 14 1 0.000996695 0.000494244 -0.001379624 15 1 0.000394411 -0.000236635 0.001476180 16 6 0.000719969 -0.000010715 0.001064415 17 1 0.000994281 -0.000492220 -0.001378420 18 1 0.000392203 0.000236438 0.001474746 19 8 0.002087847 -0.001829219 -0.002671733 20 8 0.002086703 0.001829143 -0.002672354 21 6 0.004631447 0.000000514 -0.002535492 22 1 0.000056070 -0.000000224 -0.000135924 23 1 0.000396304 0.000000233 -0.000332505 ------------------------------------------------------------------- Cartesian Forces: Max 0.053964414 RMS 0.014669858 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 = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002425110 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54617 # 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 2.055832 0.676710 -0.699893 2 1 0 2.697352 1.272511 -1.338314 3 6 0 2.056427 -0.674747 -0.700779 4 1 0 2.698398 -1.269120 -1.340095 5 6 0 0.996173 -1.328930 0.070214 6 1 0 0.953558 -2.420828 0.020039 7 6 0 0.994714 1.328957 0.071733 8 1 0 0.951648 2.420967 0.023299 9 6 0 -0.512593 -0.749674 -0.906580 10 1 0 -0.443517 -1.350674 -1.808831 11 6 0 -0.512698 0.750750 -0.905518 12 1 0 -0.444216 1.352714 -1.807253 13 6 0 0.725435 0.769983 1.458884 14 1 0 1.459490 1.150059 2.192261 15 1 0 -0.262350 1.153257 1.791441 16 6 0 0.726263 -0.771975 1.457960 17 1 0 1.460703 -1.152140 2.190916 18 1 0 -0.261143 -1.156691 1.790001 19 8 0 -1.676305 1.162175 -0.182765 20 8 0 -1.675786 -1.162428 -0.184159 21 6 0 -2.333432 -0.000586 0.374077 22 1 0 -2.197009 -0.001239 1.463878 23 1 0 -3.375305 -0.000611 0.025342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083562 0.000000 3 C 1.351457 2.146869 0.000000 4 H 2.146859 2.541632 1.083573 0.000000 5 C 2.395523 3.412543 1.465102 2.211361 0.000000 6 H 3.365717 4.304264 2.187395 2.494165 1.093881 7 C 1.465198 2.211423 2.395587 3.412594 2.657887 8 H 2.187387 2.494077 3.365749 4.304267 3.750454 9 C 2.945182 3.818294 2.578339 3.281497 1.888396 10 H 3.403935 4.119167 2.816803 3.177734 2.367275 11 C 2.577811 3.280848 2.945227 3.818360 2.748420 12 H 2.816641 3.177386 3.404130 4.119257 3.576425 13 C 2.537513 3.459090 2.919405 3.985574 2.531232 14 H 2.990692 3.743295 3.472166 4.457001 3.295926 15 H 3.436250 4.309225 3.863870 4.943729 3.272270 16 C 2.919378 3.985506 2.537507 3.459130 1.519502 17 H 3.472125 4.456871 2.990768 3.743476 2.178169 18 H 3.863846 4.943690 3.436188 4.309179 2.137330 19 O 3.798940 4.525079 4.192364 5.136987 3.662204 20 O 4.192062 5.136666 3.799229 4.525600 2.689199 21 C 4.569221 5.464599 4.569538 5.465060 3.597652 22 H 4.819561 5.781823 4.819862 5.782282 3.728468 23 H 5.521049 6.352760 5.521361 6.353220 4.569056 6 7 8 9 10 6 H 0.000000 7 C 3.750367 0.000000 8 H 4.841796 1.093931 0.000000 9 C 2.408521 2.747686 3.614089 0.000000 10 H 2.538072 3.575675 4.419101 1.086291 0.000000 11 C 3.614619 1.887229 2.407620 1.500425 2.288393 12 H 4.419546 2.366785 2.537818 2.288214 2.703388 13 C 3.507647 1.519589 2.199505 3.072050 4.067136 14 H 4.210196 2.178225 2.564665 4.135325 5.087616 15 H 4.170177 2.137400 2.491426 3.311055 4.389128 16 C 2.199544 2.531325 3.507695 2.669515 3.517840 17 H 2.565048 3.296047 4.210082 3.694639 4.434348 18 H 2.491246 3.272319 4.170339 2.738693 3.608667 19 O 4.449182 2.688295 2.921157 2.352297 3.237015 20 O 2.922108 3.661154 4.448277 1.430132 2.047799 21 C 4.097220 3.596617 4.096183 2.348759 3.187413 22 H 4.226719 3.727544 4.225682 3.002746 3.950485 23 H 4.959489 4.568038 4.958484 3.102370 3.712444 11 12 13 14 15 11 C 0.000000 12 H 1.086359 0.000000 13 C 2.669033 3.517856 0.000000 14 H 3.693942 4.434104 1.105051 0.000000 15 H 2.738297 3.608803 1.110501 1.767880 0.000000 16 C 3.072416 4.067670 1.541958 2.184270 2.189768 17 H 4.135602 5.088061 2.184273 2.302200 2.905744 18 H 3.311711 4.389859 2.189760 2.905768 2.309948 19 O 1.430253 2.047757 2.935504 3.933715 2.428341 20 O 2.352315 3.236841 3.492802 4.563433 3.356068 21 C 2.348817 3.187280 3.335754 4.360739 2.762183 22 H 3.002736 3.950413 3.022497 3.902052 2.276634 23 H 3.102509 3.712301 4.411908 5.421700 3.760453 16 17 18 19 20 16 C 0.000000 17 H 1.105058 0.000000 18 H 1.110509 1.767911 0.000000 19 O 3.493601 4.564125 3.357324 0.000000 20 O 2.935787 3.934291 2.428694 2.324604 0.000000 21 C 3.336402 4.361473 2.763295 1.447032 1.447067 22 H 3.023175 3.902822 2.277938 2.082329 2.082320 23 H 4.412511 5.422426 3.761455 2.069294 2.069318 21 22 23 21 C 0.000000 22 H 1.098307 0.000000 23 H 1.098688 1.859507 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): 1.9263290 1.1206051 1.0408911 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 384.6108773086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518392366997E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.84D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-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 0.002295781 -0.004853005 -0.005399518 2 1 0.002368691 0.001007217 0.003349114 3 6 0.002300930 0.004868404 -0.005388179 4 1 0.002372252 -0.001009102 0.003349583 5 6 -0.054395557 0.013852645 -0.027198186 6 1 -0.000684592 0.000601258 -0.000472386 7 6 -0.054348017 -0.013830268 -0.027206476 8 1 -0.000678865 -0.000599978 -0.000469936 9 6 0.045014098 -0.017945478 0.034885660 10 1 -0.002276943 0.003032493 -0.001172549 11 6 0.044968726 0.017898913 0.034894353 12 1 -0.002269511 -0.003029815 -0.001169962 13 6 0.000363107 -0.000060832 0.000426681 14 1 0.001161095 0.000546874 -0.001670119 15 1 0.000477737 -0.000215782 0.001637548 16 6 0.000353635 0.000065683 0.000429141 17 1 0.001158985 -0.000544336 -0.001669361 18 1 0.000475653 0.000215561 0.001636498 19 8 0.002839867 -0.001905901 -0.002777323 20 8 0.002838569 0.001905377 -0.002776750 21 6 0.005148777 0.000000054 -0.002724339 22 1 0.000073764 -0.000000174 -0.000148884 23 1 0.000441820 0.000000191 -0.000364611 ------------------------------------------------------------------- Cartesian Forces: Max 0.054395557 RMS 0.014829925 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905020 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80386 # 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 2.056364 0.675368 -0.701449 2 1 0 2.706125 1.276336 -1.325656 3 6 0 2.056961 -0.673400 -0.702332 4 1 0 2.707185 -1.272953 -1.327434 5 6 0 0.979312 -1.324566 0.061645 6 1 0 0.950577 -2.418530 0.018103 7 6 0 0.977871 1.324602 0.063163 8 1 0 0.948689 2.418674 0.021373 9 6 0 -0.498650 -0.754993 -0.895644 10 1 0 -0.451004 -1.339605 -1.812654 11 6 0 -0.498771 0.756054 -0.894580 12 1 0 -0.451677 1.341654 -1.811067 13 6 0 0.725494 0.769953 1.458909 14 1 0 1.464085 1.152152 2.185604 15 1 0 -0.260446 1.152526 1.797746 16 6 0 0.726319 -0.771943 1.457985 17 1 0 1.465291 -1.154223 2.184260 18 1 0 -0.259247 -1.155961 1.796303 19 8 0 -1.675554 1.161726 -0.183419 20 8 0 -1.675035 -1.161980 -0.184812 21 6 0 -2.331761 -0.000586 0.373208 22 1 0 -2.196698 -0.001239 1.463307 23 1 0 -3.373589 -0.000610 0.023940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083045 0.000000 3 C 1.348768 2.147421 0.000000 4 H 2.147412 2.549289 1.083055 0.000000 5 C 2.396265 3.416310 1.472754 2.217600 0.000000 6 H 3.363439 4.305772 2.188285 2.491684 1.095207 7 C 1.472849 2.217659 2.396336 3.416369 2.649168 8 H 2.188272 2.491586 3.363471 4.305775 3.743582 9 C 2.934577 3.818611 2.564210 3.275988 1.850725 10 H 3.403202 4.128896 2.822505 3.195941 2.357759 11 C 2.563694 3.275344 2.934632 3.818689 2.725449 12 H 2.822315 3.195560 3.403381 4.128980 3.558582 13 C 2.539155 3.454435 2.920108 3.982997 2.530569 14 H 2.985497 3.726531 3.467610 4.446107 3.298536 15 H 3.441115 4.309468 3.867140 4.945355 3.269103 16 C 2.920083 3.982931 2.539151 3.454476 1.522880 17 H 3.467577 4.445987 2.985579 3.726714 2.184191 18 H 3.867116 4.945313 3.441055 4.309425 2.138105 19 O 3.798963 4.529565 4.191495 5.142454 3.645547 20 O 4.191193 5.142127 3.799254 4.530094 2.670717 21 C 4.568090 5.467811 4.568407 5.468279 3.579552 22 H 4.820011 5.783441 4.820312 5.783906 3.715224 23 H 5.519740 6.357274 5.520054 6.357742 4.549948 6 7 8 9 10 6 H 0.000000 7 C 3.743502 0.000000 8 H 4.837205 1.095259 0.000000 9 C 2.388000 2.724727 3.606643 0.000000 10 H 2.545620 3.557860 4.409927 1.088553 0.000000 11 C 3.607157 1.849592 2.387136 1.511047 2.288433 12 H 4.410348 2.357252 2.545355 2.288261 2.681259 13 C 3.506138 1.522970 2.198774 3.060703 4.066633 14 H 4.208506 2.184239 2.560001 4.121119 5.085517 15 H 4.169670 2.138181 2.494122 3.309036 4.391129 16 C 2.198818 2.530673 3.506186 2.653376 3.522131 17 H 2.560398 3.298668 4.208391 3.674542 4.436426 18 H 2.493943 3.269163 4.169832 2.732154 3.618711 19 O 4.444705 2.669830 2.916936 2.359275 3.226543 20 O 2.917864 3.644514 4.443818 1.433458 2.044424 21 C 4.092223 3.578535 4.091205 2.353595 3.179340 22 H 4.223417 3.714316 4.222395 3.002693 3.945959 23 H 4.954269 4.548948 4.953285 3.111271 3.702362 11 12 13 14 15 11 C 0.000000 12 H 1.088620 0.000000 13 C 2.652910 3.522118 0.000000 14 H 3.673858 4.436151 1.104391 0.000000 15 H 2.731778 3.618822 1.110519 1.767609 0.000000 16 C 3.061076 4.067145 1.541896 2.185377 2.189229 17 H 4.121403 5.085943 2.185381 2.306376 2.906657 18 H 3.309687 4.391837 2.189222 2.906684 2.308487 19 O 1.433575 2.044380 2.935262 3.933154 2.434673 20 O 2.359284 3.226375 3.492380 4.563787 3.359842 21 C 2.353644 3.179211 3.334559 4.361425 2.765741 22 H 3.002679 3.945883 3.022245 3.905555 2.278617 23 H 3.111398 3.702229 4.410826 5.422614 3.764010 16 17 18 19 20 16 C 0.000000 17 H 1.104398 0.000000 18 H 1.110526 1.767638 0.000000 19 O 3.493176 4.564476 3.361086 0.000000 20 O 2.935543 3.933728 2.435018 2.323706 0.000000 21 C 3.335204 4.362155 2.766840 1.446171 1.446205 22 H 3.022919 3.906317 2.279909 2.082255 2.082246 23 H 4.411426 5.423336 3.765001 2.068174 2.068198 21 22 23 21 C 0.000000 22 H 1.098435 0.000000 23 H 1.098815 1.859261 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): 1.9316707 1.1247145 1.0438211 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 384.8977460099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612366455085E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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 0.001123477 -0.003660718 -0.004603329 2 1 0.002310606 0.001019598 0.003511056 3 6 0.001128689 0.003674704 -0.004593099 4 1 0.002314097 -0.001021797 0.003511812 5 6 -0.053585925 0.014054459 -0.027676519 6 1 -0.000917742 0.000662543 -0.000568940 7 6 -0.053517548 -0.014023084 -0.027672108 8 1 -0.000911688 -0.000660906 -0.000566459 9 6 0.044249422 -0.016208813 0.035036038 10 1 -0.001755704 0.003013704 -0.000743463 11 6 0.044189270 0.016154380 0.035032860 12 1 -0.001748674 -0.003011212 -0.000741921 13 6 0.000013536 -0.000123022 -0.000268949 14 1 0.001303874 0.000575953 -0.001930965 15 1 0.000559248 -0.000179158 0.001755767 16 6 0.000003355 0.000129253 -0.000267384 17 1 0.001302129 -0.000573034 -0.001930846 18 1 0.000557331 0.000178990 0.001755170 19 8 0.003612063 -0.001932410 -0.002821609 20 8 0.003611100 0.001931054 -0.002819791 21 6 0.005583277 -0.000000480 -0.002847523 22 1 0.000093777 -0.000000113 -0.000159134 23 1 0.000482029 0.000000107 -0.000390665 ------------------------------------------------------------------- Cartesian Forces: Max 0.053585925 RMS 0.014643672 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= -0.0010566054 Current lowest Hessian eigenvalue = 0.0006211051 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579372 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06156 # 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 2.056539 0.674338 -0.702780 2 1 0 2.714784 1.280253 -1.312206 3 6 0 2.057138 -0.672366 -0.703660 4 1 0 2.715857 -1.276879 -1.313982 5 6 0 0.962505 -1.320110 0.052858 6 1 0 0.946697 -2.415998 0.015783 7 6 0 0.961089 1.320157 0.054379 8 1 0 0.944833 2.416149 0.019062 9 6 0 -0.484807 -0.759852 -0.884546 10 1 0 -0.456680 -1.328475 -1.814991 11 6 0 -0.484950 0.760894 -0.883486 12 1 0 -0.457327 1.330533 -1.813400 13 6 0 0.725449 0.769905 1.458709 14 1 0 1.469283 1.154360 2.177884 15 1 0 -0.258202 1.151942 1.804563 16 6 0 0.726270 -0.771893 1.457786 17 1 0 1.470484 -1.156420 2.176539 18 1 0 -0.257009 -1.155377 1.803118 19 8 0 -1.674603 1.161266 -0.184092 20 8 0 -1.674084 -1.161521 -0.185484 21 6 0 -2.329926 -0.000587 0.372290 22 1 0 -2.196301 -0.001240 1.462691 23 1 0 -3.371693 -0.000610 0.022419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082506 0.000000 3 C 1.346705 2.148383 0.000000 4 H 2.148375 2.557133 1.082515 0.000000 5 C 2.397024 3.419908 1.479902 2.223592 0.000000 6 H 3.361288 4.307198 2.188818 2.489134 1.096629 7 C 1.479995 2.223644 2.397102 3.419973 2.640268 8 H 2.188802 2.489028 3.361321 4.307201 3.736453 9 C 2.923762 3.818678 2.549874 3.270471 1.813099 10 H 3.400668 4.137201 2.825741 3.212267 2.345851 11 C 2.549376 3.269837 2.923831 3.818771 2.702304 12 H 2.825525 3.211855 3.400833 4.137283 3.539032 13 C 2.540270 3.449040 2.920510 3.979806 2.529975 14 H 2.978845 3.707810 3.462051 4.433733 3.300842 15 H 3.445708 4.309218 3.870411 4.946667 3.266441 16 C 2.920487 3.979742 2.540268 3.449081 1.526490 17 H 3.462025 4.433622 2.978929 3.707991 2.189717 18 H 3.870387 4.946625 3.445651 4.309177 2.139571 19 O 3.798363 4.533599 4.190232 5.147556 3.628734 20 O 4.189931 5.147224 3.798656 4.534136 2.652085 21 C 4.566441 5.470574 4.566759 5.471047 3.561359 22 H 4.819992 5.784551 4.820293 5.785020 3.702040 23 H 5.517896 6.361370 5.518211 6.361846 4.530704 6 7 8 9 10 6 H 0.000000 7 C 3.736382 0.000000 8 H 4.832148 1.096681 0.000000 9 C 2.366985 2.701598 3.598244 0.000000 10 H 2.550276 3.538342 4.398886 1.090803 0.000000 11 C 3.598742 1.812015 2.366166 1.520746 2.287786 12 H 4.399283 2.345338 2.550007 2.287626 2.659008 13 C 3.504420 1.526580 2.197916 3.048888 4.064202 14 H 4.206570 2.189754 2.554931 4.106234 5.081029 15 H 4.169138 2.139651 2.496703 3.307206 4.392383 16 C 2.197963 2.530091 3.504469 2.636925 3.524234 17 H 2.555339 3.300981 4.206455 3.653857 4.435750 18 H 2.496526 3.266515 4.169302 2.726146 3.627747 19 O 4.439367 2.651223 2.911606 2.365786 3.215895 20 O 2.912510 3.627726 4.438500 1.436803 2.040892 21 C 4.086266 3.560367 4.085270 2.358089 3.171205 22 H 4.219365 3.701154 4.218359 3.002370 3.940943 23 H 4.947993 4.529729 4.947033 3.119798 3.692777 11 12 13 14 15 11 C 0.000000 12 H 1.090867 0.000000 13 C 2.636480 3.524197 0.000000 14 H 3.653195 4.435450 1.103770 0.000000 15 H 2.725792 3.627837 1.110467 1.767365 0.000000 16 C 3.049269 4.064696 1.541798 2.186563 2.188739 17 H 4.106528 5.081437 2.186568 2.310780 2.907791 18 H 3.307854 4.393072 2.188733 2.907820 2.307320 19 O 1.436915 2.040847 2.934656 3.932302 2.441521 20 O 2.365782 3.215733 3.491637 4.563942 3.364092 21 C 2.358127 3.171080 3.333059 4.362117 2.769796 22 H 3.002352 3.940866 3.021805 3.909402 2.280994 23 H 3.119909 3.692655 4.409444 5.423563 3.768055 16 17 18 19 20 16 C 0.000000 17 H 1.103776 0.000000 18 H 1.110474 1.767392 0.000000 19 O 3.492428 4.564626 3.365325 0.000000 20 O 2.934935 3.932872 2.441860 2.322787 0.000000 21 C 3.333699 4.362841 2.770884 1.445307 1.445341 22 H 3.022475 3.910157 2.282275 2.082182 2.082173 23 H 4.410040 5.424279 3.769036 2.067055 2.067079 21 22 23 21 C 0.000000 22 H 1.098558 0.000000 23 H 1.098949 1.859013 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): 1.9374585 1.1290767 1.0468890 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 385.2158883170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000178 0.000000 0.000154 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704249667871E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.39D-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 -0.000003979 -0.002724014 -0.003780021 2 1 0.002202912 0.001008479 0.003616659 3 6 -0.000000093 0.002736587 -0.003770780 4 1 0.002206157 -0.001011019 0.003617754 5 6 -0.051656643 0.013798806 -0.027324212 6 1 -0.001121275 0.000691744 -0.000651297 7 6 -0.051566416 -0.013758200 -0.027305421 8 1 -0.001114903 -0.000689657 -0.000648746 9 6 0.042392450 -0.014298314 0.034349867 10 1 -0.001239502 0.002921911 -0.000369613 11 6 0.042317605 0.014236545 0.034333637 12 1 -0.001233387 -0.002919913 -0.000369360 13 6 -0.000290655 -0.000169714 -0.000974136 14 1 0.001420554 0.000581043 -0.002151999 15 1 0.000636468 -0.000130962 0.001829986 16 6 -0.000301948 0.000177440 -0.000974272 17 1 0.001419220 -0.000577893 -0.002152728 18 1 0.000634760 0.000130912 0.001829895 19 8 0.004366167 -0.001910608 -0.002809976 20 8 0.004366040 0.001908000 -0.002806860 21 6 0.005934248 -0.000001114 -0.002910535 22 1 0.000115500 -0.000000040 -0.000166797 23 1 0.000516719 -0.000000020 -0.000411043 ------------------------------------------------------------------- Cartesian Forces: Max 0.051656643 RMS 0.014136070 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31926 # 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 2.056357 0.673541 -0.703895 2 1 0 2.723333 1.284267 -1.297843 3 6 0 2.056957 -0.671565 -0.704771 4 1 0 2.724418 -1.280904 -1.299614 5 6 0 0.945754 -1.315612 0.043922 6 1 0 0.941912 -2.413295 0.013067 7 6 0 0.944372 1.315674 0.045452 8 1 0 0.940074 2.413456 0.016357 9 6 0 -0.471126 -0.764276 -0.873313 10 1 0 -0.460636 -1.317301 -1.816060 11 6 0 -0.471296 0.765296 -0.872261 12 1 0 -0.461262 1.319366 -1.814470 13 6 0 0.725311 0.769841 1.458269 14 1 0 1.475131 1.156643 2.169037 15 1 0 -0.255566 1.151540 1.811900 16 6 0 0.726128 -0.771827 1.457345 17 1 0 1.476326 -1.158690 2.167687 18 1 0 -0.254380 -1.154975 1.810456 19 8 0 -1.673426 1.160798 -0.184785 20 8 0 -1.672906 -1.161053 -0.186176 21 6 0 -2.327906 -0.000587 0.371319 22 1 0 -2.195797 -0.001240 1.462022 23 1 0 -3.369585 -0.000611 0.020758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081951 0.000000 3 C 1.345106 2.149668 0.000000 4 H 2.149660 2.565172 1.081959 0.000000 5 C 2.397790 3.423375 1.486644 2.229336 0.000000 6 H 3.359253 4.308587 2.189119 2.486518 1.098124 7 C 1.486731 2.229380 2.397874 3.423446 2.631287 8 H 2.189100 2.486404 3.359287 4.308591 3.729174 9 C 2.912763 3.818550 2.535390 3.264986 1.775624 10 H 3.396413 4.144197 2.826696 3.226858 2.331839 11 C 2.534916 3.264369 2.912848 3.818659 2.679105 12 H 2.826459 3.226419 3.396566 4.144277 3.518014 13 C 2.540848 3.442801 2.920561 3.975915 2.529444 14 H 2.970682 3.686944 3.455379 4.419716 3.302787 15 H 3.450028 4.308359 3.873643 4.947586 3.264316 16 C 2.920540 3.975853 2.540847 3.442839 1.530262 17 H 3.455357 4.419612 2.970764 3.687119 2.194655 18 H 3.873621 4.947545 3.449975 4.308321 2.141674 19 O 3.797127 4.537139 4.188519 5.152259 3.611788 20 O 4.188218 5.151923 3.797422 4.537683 2.633290 21 C 4.564241 5.472839 4.564559 5.473317 3.543067 22 H 4.819475 5.785086 4.819776 5.785558 3.688892 23 H 5.515474 6.365004 5.515789 6.365486 4.511310 6 7 8 9 10 6 H 0.000000 7 C 3.729111 0.000000 8 H 4.826753 1.098176 0.000000 9 C 2.345551 2.678424 3.589007 0.000000 10 H 2.552264 3.517362 4.386147 1.093032 0.000000 11 C 3.589486 1.774606 2.344789 1.529573 2.286501 12 H 4.386519 2.331337 2.552000 2.286359 2.636667 13 C 3.502554 1.530350 2.196976 3.036651 4.060033 14 H 4.204401 2.194677 2.549490 4.090689 5.074307 15 H 4.168670 2.141758 2.499192 3.305629 4.393100 16 C 2.197025 2.529571 3.502605 2.620199 3.524363 17 H 2.549906 3.302929 4.204286 3.632605 4.432519 18 H 2.499018 3.264407 4.168838 2.720706 3.636002 19 O 4.433201 2.632462 2.905166 2.371815 3.205135 20 O 2.906042 3.610813 4.432358 1.440092 2.037286 21 C 4.079364 3.542108 4.078393 2.362194 3.163078 22 H 4.214581 3.688033 4.213595 3.001750 3.935559 23 H 4.940659 4.510370 4.939726 3.127877 3.683689 11 12 13 14 15 11 C 0.000000 12 H 1.093093 0.000000 13 C 2.619782 3.524309 0.000000 14 H 3.631972 4.432203 1.103194 0.000000 15 H 2.720375 3.636074 1.110347 1.767169 0.000000 16 C 3.037044 4.060512 1.541668 2.187808 2.188327 17 H 4.090995 5.074701 2.187815 2.315334 2.909158 18 H 3.306277 4.393774 2.188321 2.909187 2.306517 19 O 1.440194 2.037243 2.933668 3.931145 2.448910 20 O 2.371793 3.204980 3.490559 4.563867 3.368865 21 C 2.362217 3.162959 3.331239 4.362804 2.774394 22 H 3.001725 3.935481 3.021167 3.913601 2.283815 23 H 3.127967 3.683578 4.407744 5.424538 3.772632 16 17 18 19 20 16 C 0.000000 17 H 1.103198 0.000000 18 H 1.110355 1.767193 0.000000 19 O 3.491344 4.564547 3.370086 0.000000 20 O 2.933944 3.931710 2.449244 2.321851 0.000000 21 C 3.331874 4.363522 2.775470 1.444441 1.444474 22 H 3.021833 3.914351 2.285085 2.082108 2.082099 23 H 4.408336 5.425248 3.773603 2.065932 2.065955 21 22 23 21 C 0.000000 22 H 1.098674 0.000000 23 H 1.099086 1.858768 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): 1.9436701 1.1336996 1.0500982 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 385.5650435867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792107952025E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-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 -0.001052463 -0.001997845 -0.002946264 2 1 0.002053656 0.000975467 0.003663994 3 6 -0.001051293 0.002009071 -0.002938014 4 1 0.002056455 -0.000978384 0.003665463 5 6 -0.048628066 0.013070615 -0.026139820 6 1 -0.001283738 0.000685229 -0.000714038 7 6 -0.048516374 -0.013021024 -0.026105963 8 1 -0.001277042 -0.000682627 -0.000711370 9 6 0.039472651 -0.012258095 0.032808141 10 1 -0.000764168 0.002771826 -0.000070433 11 6 0.039384346 0.012190051 0.032778515 12 1 -0.000759322 -0.002770604 -0.000071578 13 6 -0.000527106 -0.000199213 -0.001645823 14 1 0.001507113 0.000561864 -0.002323443 15 1 0.000707010 -0.000075083 0.001859491 16 6 -0.000539930 0.000208532 -0.001648448 17 1 0.001506223 -0.000558647 -0.002325228 18 1 0.000705550 0.000075203 0.001859936 19 8 0.005062987 -0.001839114 -0.002743036 20 8 0.005064169 0.001834806 -0.002738537 21 6 0.006195862 -0.000001886 -0.002916237 22 1 0.000138420 0.000000043 -0.000171826 23 1 0.000545060 -0.000000188 -0.000425482 ------------------------------------------------------------------- Cartesian Forces: Max 0.048628066 RMS 0.013307721 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 = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57697 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040517 0.709818 -0.679935 2 1 0 2.629257 1.247313 -1.416597 3 6 0 2.041127 -0.707908 -0.680868 4 1 0 2.630200 -1.243890 -1.418382 5 6 0 1.131007 -1.358535 0.126148 6 1 0 0.955595 -2.429458 0.027186 7 6 0 1.129557 1.358575 0.127751 8 1 0 0.953592 2.429582 0.030405 9 6 0 -0.622327 -0.692672 -0.987325 10 1 0 -0.332200 -1.422352 -1.719051 11 6 0 -0.622429 0.693804 -0.986352 12 1 0 -0.332904 1.424323 -1.717544 13 6 0 0.721808 0.769369 1.453541 14 1 0 1.438621 1.140347 2.216760 15 1 0 -0.269970 1.159158 1.757794 16 6 0 0.722664 -0.771365 1.452616 17 1 0 1.439958 -1.142437 2.215347 18 1 0 -0.268659 -1.162624 1.756441 19 8 0 -1.678228 1.165241 -0.178019 20 8 0 -1.677707 -1.165494 -0.179407 21 6 0 -2.342587 -0.000592 0.379352 22 1 0 -2.198530 -0.001217 1.467351 23 1 0 -3.384616 -0.000613 0.032837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085443 0.000000 3 C 1.417727 2.170273 0.000000 4 H 2.170255 2.491204 1.085455 0.000000 5 C 2.398971 3.378648 1.379460 2.155528 0.000000 6 H 3.395899 4.290023 2.154868 2.509889 1.089696 7 C 1.379526 2.155573 2.398995 3.378651 2.717111 8 H 2.154895 2.509866 3.395951 4.290034 3.793478 9 C 3.025261 3.810592 2.681069 3.326948 2.181141 10 H 3.354951 3.998602 2.687179 2.982963 2.355802 11 C 2.680565 3.326401 3.025334 3.810631 2.919639 12 H 2.687057 2.982667 3.355165 3.998606 3.645071 13 C 2.508836 3.479150 2.911812 3.992883 2.541140 14 H 2.989728 3.824962 3.489313 4.507628 3.272567 15 H 3.388624 4.300005 3.843718 4.926836 3.311160 16 C 2.911771 3.992811 2.508809 3.479167 1.506993 17 H 3.489151 4.507367 2.989696 3.825043 2.122946 18 H 3.843730 4.926854 3.388562 4.299942 2.157615 19 O 3.779998 4.482771 4.194656 5.089692 3.788636 20 O 4.194343 5.089422 3.780287 4.483221 2.831872 21 C 4.564906 5.431568 4.565228 5.431966 3.738178 22 H 4.804782 5.760514 4.805096 5.760932 3.837572 23 H 5.517682 6.310693 5.518000 6.311084 4.716302 6 7 8 9 10 6 H 0.000000 7 C 3.793359 0.000000 8 H 4.859041 1.089722 0.000000 9 C 2.556461 2.918922 3.642494 0.000000 10 H 2.392074 3.644306 4.421680 1.073327 0.000000 11 C 3.643101 2.180046 2.555496 1.386476 2.258141 12 H 4.422210 2.355468 2.391849 2.258020 2.846676 13 C 3.510219 1.507031 2.198943 3.146758 3.997488 14 H 4.215573 2.122993 2.584091 4.227720 5.019346 15 H 4.168353 2.157656 2.468796 3.330030 4.330879 16 C 2.198949 2.541156 3.510281 2.787203 3.405289 17 H 2.584391 3.272532 4.215429 3.835676 4.324162 18 H 2.468600 3.311206 4.168578 2.806098 3.485762 19 O 4.461053 2.830994 2.927195 2.285113 3.298819 20 O 2.928235 3.787611 4.460081 1.410716 2.060793 21 C 4.111133 3.737167 4.110025 2.303492 3.235174 22 H 4.233076 3.836629 4.231959 2.997993 3.956763 23 H 4.973605 4.715311 4.972515 3.024883 3.795747 11 12 13 14 15 11 C 0.000000 12 H 1.073371 0.000000 13 C 2.786712 3.405462 0.000000 14 H 3.835003 4.324083 1.110832 0.000000 15 H 2.805551 3.486008 1.108210 1.769261 0.000000 16 C 3.147151 3.998148 1.540734 2.179714 2.192116 17 H 4.228013 5.019854 2.179699 2.282785 2.903540 18 H 3.330825 4.331859 2.192116 2.903511 2.321783 19 O 1.410803 2.060863 2.928972 3.930691 2.393867 20 O 2.285118 3.298715 3.488250 4.557413 3.337435 21 C 2.303536 3.235148 3.337250 4.356069 2.746063 22 H 2.997967 3.956803 3.020326 3.885055 2.269399 23 H 3.025002 3.795685 4.412935 5.416172 3.744538 16 17 18 19 20 16 C 0.000000 17 H 1.110839 0.000000 18 H 1.108204 1.769287 0.000000 19 O 3.489083 4.558143 3.338859 0.000000 20 O 2.929269 3.931312 2.394354 2.330736 0.000000 21 C 3.337926 4.356872 2.747338 1.452998 1.453022 22 H 3.021047 3.885933 2.270868 2.082927 2.082933 23 H 4.413568 5.416976 3.745700 2.077363 2.077386 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.098134 1.861352 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): 1.8962323 1.0946434 1.0205076 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 383.2041100980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= -0.000279 -0.000002 -0.000113 Rot= 1.000000 0.000001 -0.000119 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643531816286E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-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 -0.000570519 0.002786761 0.001058850 2 1 -0.000438828 -0.000171748 -0.000419723 3 6 -0.000559402 -0.002778134 0.001040445 4 1 -0.000437880 0.000171609 -0.000418097 5 6 0.010217550 -0.003173458 0.005032190 6 1 0.000156300 -0.000062679 0.000155268 7 6 0.010255031 0.003172781 0.005048764 8 1 0.000150382 0.000057722 0.000151471 9 6 -0.009012117 0.002852893 -0.007060807 10 1 0.000754664 -0.000109394 0.000962812 11 6 -0.009035163 -0.002850088 -0.007089989 12 1 0.000743896 0.000109327 0.000967886 13 6 -0.000093859 -0.000044813 -0.000513051 14 1 -0.000173112 -0.000068845 0.000183344 15 1 -0.000029590 0.000033595 -0.000284000 16 6 -0.000094438 0.000045484 -0.000510440 17 1 -0.000176680 0.000066838 0.000185410 18 1 -0.000035494 -0.000030760 -0.000285974 19 8 -0.000366266 0.000285768 0.000621937 20 8 -0.000381049 -0.000289376 0.000629611 21 6 -0.000787657 -0.000001586 0.000480382 22 1 -0.000034580 -0.000001476 0.000030416 23 1 -0.000051188 -0.000000420 0.000033296 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255031 RMS 0.002911545 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 = 0.000020927 at pt 18 Maximum DWI gradient std dev = 0.029979899 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # 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 2.039379 0.714434 -0.678015 2 1 0 2.621832 1.244747 -1.424783 3 6 0 2.039994 -0.712520 -0.678963 4 1 0 2.622793 -1.241319 -1.426543 5 6 0 1.147367 -1.363215 0.133694 6 1 0 0.959330 -2.431496 0.030475 7 6 0 1.145962 1.363262 0.135329 8 1 0 0.957246 2.431588 0.033645 9 6 0 -0.636531 -0.687409 -0.998155 10 1 0 -0.317855 -1.427977 -1.705427 11 6 0 -0.636675 0.688540 -0.997225 12 1 0 -0.318659 1.429982 -1.703916 13 6 0 0.721764 0.769312 1.452870 14 1 0 1.435153 1.139089 2.220783 15 1 0 -0.270920 1.159587 1.752520 16 6 0 0.722603 -0.771307 1.451944 17 1 0 1.436423 -1.141224 2.219393 18 1 0 -0.269669 -1.162997 1.751125 19 8 0 -1.678806 1.165613 -0.177264 20 8 0 -1.678297 -1.165872 -0.178648 21 6 0 -2.343839 -0.000595 0.380080 22 1 0 -2.199215 -0.001230 1.467920 23 1 0 -3.385776 -0.000615 0.033463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085425 0.000000 3 C 1.426955 2.173862 0.000000 4 H 2.173853 2.486067 1.085431 0.000000 5 C 2.402329 3.377035 1.371349 2.150833 0.000000 6 H 3.400785 4.289108 2.150817 2.511281 1.089603 7 C 1.371385 2.150857 2.402339 3.377028 2.726478 8 H 2.150835 2.511265 3.400819 4.289108 3.800880 9 C 3.037786 3.812108 2.695608 3.333696 2.218128 10 H 3.346946 3.982960 2.669262 2.959734 2.352325 11 C 2.695149 3.333173 3.037897 3.812191 2.944739 12 H 2.669237 2.959513 3.347251 3.983080 3.650753 13 C 2.505951 3.480975 2.911746 3.993441 2.543430 14 H 2.991395 3.835299 3.493252 4.514402 3.271130 15 H 3.382771 4.297734 3.841512 4.923857 3.316122 16 C 2.911709 3.993382 2.505941 3.480995 1.506175 17 H 3.493135 4.514208 2.991413 3.835407 2.117303 18 H 3.841506 4.923861 3.382721 4.297680 2.159667 19 O 3.778784 4.478622 4.196255 5.085054 3.805118 20 O 4.195954 5.084785 3.779091 4.479097 2.849716 21 C 4.565460 5.428287 4.565786 5.428694 3.755791 22 H 4.804466 5.758706 4.804783 5.759124 3.851595 23 H 5.518134 6.306248 5.518455 6.306653 4.734566 6 7 8 9 10 6 H 0.000000 7 C 3.800791 0.000000 8 H 4.863086 1.089622 0.000000 9 C 2.578118 2.944031 3.651422 0.000000 10 H 2.377311 3.649952 4.421142 1.072487 0.000000 11 C 3.652126 2.217143 2.577110 1.375949 2.254515 12 H 4.421807 2.352104 2.377030 2.254436 2.857959 13 C 3.510672 1.506199 2.198367 3.158247 3.985439 14 H 4.215796 2.117310 2.585057 4.241407 5.007793 15 H 4.168312 2.159709 2.465950 3.333358 4.319153 16 C 2.198372 2.543441 3.510722 2.803082 3.388622 17 H 2.585301 3.271107 4.215696 3.854309 4.308587 18 H 2.465799 3.316141 4.168465 2.814127 3.467028 19 O 4.465659 2.848876 2.931885 2.279010 3.303661 20 O 2.933021 3.804147 4.464625 1.409182 2.061687 21 C 4.116119 3.754826 4.114936 2.299162 3.239038 22 H 4.236609 3.850695 4.235445 2.999059 3.955409 23 H 4.978869 4.733623 4.977696 3.015671 3.804371 11 12 13 14 15 11 C 0.000000 12 H 1.072512 0.000000 13 C 2.802650 3.388845 0.000000 14 H 3.853705 4.308566 1.111463 0.000000 15 H 2.813673 3.467325 1.107938 1.769287 0.000000 16 C 3.158674 3.986146 1.540619 2.179095 2.192210 17 H 4.241745 5.008370 2.179092 2.280315 2.902881 18 H 3.334114 4.320099 2.192194 2.902861 2.322585 19 O 1.409245 2.061688 2.928673 3.930404 2.388775 20 O 2.279010 3.303561 3.488134 4.556719 3.334348 21 C 2.299192 3.238972 3.337897 4.355210 2.743466 22 H 2.999043 3.955427 3.020940 3.882752 2.268659 23 H 3.015761 3.804248 4.413546 5.415224 3.742132 16 17 18 19 20 16 C 0.000000 17 H 1.111465 0.000000 18 H 1.107942 1.769321 0.000000 19 O 3.488946 4.557424 3.335682 0.000000 20 O 2.928965 3.930990 2.389197 2.331485 0.000000 21 C 3.338557 4.355972 2.744654 1.453596 1.453614 22 H 3.021639 3.883576 2.270035 2.083022 2.083011 23 H 4.414163 5.415984 3.743210 2.078038 2.078052 21 22 23 21 C 0.000000 22 H 1.097412 0.000000 23 H 1.098078 1.861611 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): 1.8910847 1.0907201 1.0171478 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 382.9637248841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000119 0.000000 0.000183 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887896348593E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.74D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.000613005 0.003794959 0.001495500 2 1 -0.000635667 -0.000238122 -0.000659949 3 6 -0.000612212 -0.003795449 0.001489851 4 1 -0.000635319 0.000238373 -0.000658914 5 6 0.015952548 -0.005018363 0.008014111 6 1 0.000412995 -0.000191052 0.000339145 7 6 0.015977029 0.005026591 0.008039504 8 1 0.000410509 0.000189754 0.000338064 9 6 -0.014151372 0.004024511 -0.011207354 10 1 0.001040984 -0.000271675 0.001236762 11 6 -0.014180610 -0.004023498 -0.011236347 12 1 0.001040263 0.000272233 0.001236099 13 6 0.000128798 -0.000017284 -0.000600308 14 1 -0.000336712 -0.000126112 0.000385928 15 1 -0.000075973 0.000038757 -0.000502333 16 6 0.000116763 0.000017802 -0.000603291 17 1 -0.000339087 0.000123951 0.000385842 18 1 -0.000077745 -0.000036636 -0.000503470 19 8 -0.000944954 0.000487444 0.001054920 20 8 -0.000950464 -0.000493256 0.001056374 21 6 -0.001363474 -0.000002885 0.000794899 22 1 -0.000062593 0.000000004 0.000048343 23 1 -0.000100701 -0.000000046 0.000056627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015977029 RMS 0.004544981 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 = 0.000016872 at pt 45 Maximum DWI gradient std dev = 0.018737372 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51525 # 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 2.038812 0.718175 -0.676505 2 1 0 2.614654 1.242204 -1.432832 3 6 0 2.039428 -0.716261 -0.677458 4 1 0 2.615616 -1.238772 -1.434580 5 6 0 1.163543 -1.368244 0.141776 6 1 0 0.965482 -2.434287 0.035157 7 6 0 1.162161 1.368298 0.143435 8 1 0 0.963373 2.434370 0.038319 9 6 0 -0.650906 -0.683299 -1.009476 10 1 0 -0.305638 -1.432908 -1.693226 11 6 0 -0.651077 0.684432 -1.008574 12 1 0 -0.306446 1.434917 -1.691717 13 6 0 0.722034 0.769311 1.452383 14 1 0 1.430754 1.137553 2.226133 15 1 0 -0.272075 1.159938 1.746168 16 6 0 0.722863 -0.771306 1.451453 17 1 0 1.432002 -1.139714 2.224740 18 1 0 -0.270843 -1.163327 1.744763 19 8 0 -1.679674 1.165993 -0.176438 20 8 0 -1.679168 -1.166256 -0.177821 21 6 0 -2.345272 -0.000598 0.380894 22 1 0 -2.200050 -0.001229 1.468559 23 1 0 -3.387130 -0.000616 0.034183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085464 0.000000 3 C 1.434437 2.176479 0.000000 4 H 2.176471 2.480977 1.085469 0.000000 5 C 2.405998 3.376323 1.365065 2.147133 0.000000 6 H 3.405366 4.288513 2.147742 2.512434 1.089515 7 C 1.365093 2.147150 2.406004 3.376312 2.736544 8 H 2.147759 2.512424 3.405394 4.288510 3.809284 9 C 3.051160 3.814534 2.710944 3.340573 2.255384 10 H 3.340259 3.968896 2.654186 2.939101 2.351576 11 C 2.710518 3.340075 3.051294 3.814640 2.971469 12 H 2.654168 2.938875 3.340571 3.969028 3.657906 13 C 2.503733 3.482830 2.911817 3.994072 2.545931 14 H 2.995149 3.847154 3.498278 4.522349 3.270316 15 H 3.377084 4.294882 3.838898 4.920338 3.320659 16 C 2.911783 3.994021 2.503725 3.482848 1.505254 17 H 3.498170 4.522171 2.995169 3.847256 2.112590 18 H 3.838892 4.920344 3.377037 4.294830 2.160792 19 O 3.778590 4.474995 4.198288 5.080879 3.821976 20 O 4.197992 5.080614 3.778901 4.475474 2.867742 21 C 4.566718 5.425406 4.567043 5.425812 3.773515 22 H 4.804871 5.757219 4.805189 5.757636 3.865597 23 H 5.519292 6.302234 5.519612 6.302639 4.752958 6 7 8 9 10 6 H 0.000000 7 C 3.809208 0.000000 8 H 4.868659 1.089530 0.000000 9 C 2.601909 2.970768 3.663827 0.000000 10 H 2.367660 3.657119 4.423175 1.071745 0.000000 11 C 3.664566 2.254469 2.600907 1.367731 2.251933 12 H 4.423871 2.351388 2.367355 2.251875 2.867826 13 C 3.511529 1.505271 2.197781 3.171087 3.975014 14 H 4.216028 2.112585 2.585867 4.256522 4.998370 15 H 4.168640 2.160833 2.463180 3.336856 4.307366 16 C 2.197786 2.545939 3.511574 2.819780 3.374098 17 H 2.586085 3.270286 4.215937 3.873884 4.296024 18 H 2.463045 3.320674 4.168772 2.821473 3.448718 19 O 4.472543 2.866927 2.939489 2.274246 3.308006 20 O 2.940652 3.821037 4.471493 1.407914 2.062556 21 C 4.123526 3.772579 4.122324 2.295667 3.242467 22 H 4.242052 3.864715 4.240869 3.000954 3.954161 23 H 4.986781 4.752043 4.985585 3.007026 3.811954 11 12 13 14 15 11 C 0.000000 12 H 1.071766 0.000000 13 C 2.819388 3.374339 0.000000 14 H 3.873328 4.296026 1.112014 0.000000 15 H 2.821055 3.449035 1.107769 1.769321 0.000000 16 C 3.171533 3.975729 1.540618 2.178298 2.192364 17 H 4.256882 4.998956 2.178294 2.277267 2.901949 18 H 3.337613 4.308310 2.192346 2.901930 2.323265 19 O 1.407965 2.062557 2.928927 3.930384 2.382810 20 O 2.274240 3.307922 3.488518 4.556111 3.330588 21 C 2.295689 3.242411 3.339044 4.354156 2.740248 22 H 3.000940 3.954187 3.022014 3.879882 2.267699 23 H 3.007096 3.811837 4.414670 5.414064 3.739164 16 17 18 19 20 16 C 0.000000 17 H 1.112014 0.000000 18 H 1.107773 1.769355 0.000000 19 O 3.489318 4.556805 3.331899 0.000000 20 O 2.929210 3.930952 2.383216 2.332249 0.000000 21 C 3.339692 4.354900 2.741411 1.454158 1.454172 22 H 3.022702 3.880691 2.269053 2.083078 2.083069 23 H 4.415276 5.414806 3.740218 2.078641 2.078653 21 22 23 21 C 0.000000 22 H 1.097318 0.000000 23 H 1.098033 1.861880 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): 1.8851933 1.0863260 1.0134406 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 382.6741954882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120575619110E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.64D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 -0.000179092 0.003601504 0.001363555 2 1 -0.000695869 -0.000259402 -0.000748231 3 6 -0.000178461 -0.003601699 0.001358213 4 1 -0.000695735 0.000259630 -0.000747032 5 6 0.018417765 -0.006092062 0.009764752 6 1 0.000746425 -0.000312642 0.000543221 7 6 0.018443793 0.006100563 0.009792623 8 1 0.000744390 0.000311787 0.000542694 9 6 -0.016617062 0.003582070 -0.013472077 10 1 0.000994150 -0.000300065 0.001202565 11 6 -0.016647470 -0.003579482 -0.013502532 12 1 0.000994133 0.000299957 0.001202680 13 6 0.000546942 0.000043646 -0.000434040 14 1 -0.000490053 -0.000168701 0.000583955 15 1 -0.000110373 0.000029798 -0.000687685 16 6 0.000534358 -0.000043019 -0.000438367 17 1 -0.000491972 0.000165914 0.000583555 18 1 -0.000112097 -0.000027703 -0.000688456 19 8 -0.001588175 0.000573594 0.001315145 20 8 -0.001592935 -0.000580098 0.001317739 21 6 -0.001789876 -0.000003540 0.001007958 22 1 -0.000092756 0.000000093 0.000064364 23 1 -0.000140027 -0.000000146 0.000075400 ------------------------------------------------------------------- Cartesian Forces: Max 0.018443793 RMS 0.005306785 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 = 0.000011146 at pt 45 Maximum DWI gradient std dev = 0.010335131 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77287 # 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 2.038746 0.721128 -0.675366 2 1 0 2.607891 1.239774 -1.440544 3 6 0 2.039363 -0.719214 -0.676324 4 1 0 2.608855 -1.236339 -1.442279 5 6 0 1.179513 -1.373482 0.150254 6 1 0 0.974518 -2.437891 0.041447 7 6 0 1.178152 1.373544 0.151936 8 1 0 0.972391 2.437967 0.044607 9 6 0 -0.665353 -0.680265 -1.021179 10 1 0 -0.296034 -1.437049 -1.683053 11 6 0 -0.665549 0.681400 -1.020302 12 1 0 -0.296840 1.439059 -1.681541 13 6 0 0.722667 0.769364 1.452134 14 1 0 1.425328 1.135834 2.232872 15 1 0 -0.273424 1.160140 1.738681 16 6 0 0.723485 -0.771359 1.451201 17 1 0 1.426558 -1.138024 2.231474 18 1 0 -0.272209 -1.163509 1.737270 19 8 0 -1.680864 1.166364 -0.175571 20 8 0 -1.680361 -1.166631 -0.176952 21 6 0 -2.346893 -0.000601 0.381784 22 1 0 -2.201092 -0.001228 1.469273 23 1 0 -3.388710 -0.000618 0.035022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085549 0.000000 3 C 1.440342 2.178277 0.000000 4 H 2.178269 2.476114 1.085554 0.000000 5 C 2.409838 3.376390 1.360382 2.144292 0.000000 6 H 3.409663 4.288289 2.145447 2.513210 1.089417 7 C 1.360403 2.144304 2.409841 3.376377 2.747026 8 H 2.145463 2.513205 3.409687 4.288283 3.818535 9 C 3.065230 3.817924 2.726890 3.347683 2.292670 10 H 3.335319 3.956889 2.642511 2.921752 2.354207 11 C 2.726494 3.347208 3.065386 3.818051 2.999499 12 H 2.642494 2.921516 3.335633 3.957027 3.666807 13 C 2.502129 3.484672 2.912025 3.994769 2.548606 14 H 3.001019 3.860472 3.504520 4.531520 3.270228 15 H 3.371422 4.291362 3.835780 4.916213 3.324661 16 C 2.911995 3.994725 2.502122 3.484688 1.504319 17 H 3.504417 4.531356 3.001037 3.860564 2.109016 18 H 3.835776 4.916222 3.371379 4.291312 2.161066 19 O 3.779355 4.472021 4.200743 5.077324 3.839106 20 O 4.200453 5.077062 3.779669 4.472503 2.885953 21 C 4.568620 5.423034 4.568943 5.423439 3.791299 22 H 4.805985 5.756165 4.806303 5.756581 3.879611 23 H 5.521127 6.298817 5.521446 6.299222 4.771445 6 7 8 9 10 6 H 0.000000 7 C 3.818470 0.000000 8 H 4.875860 1.089429 0.000000 9 C 2.628232 2.998806 3.679874 0.000000 10 H 2.364295 3.666039 4.428257 1.071072 0.000000 11 C 3.680640 2.291821 2.627243 1.361665 2.250245 12 H 4.428971 2.354046 2.363969 2.250203 2.876108 13 C 3.512827 1.504332 2.197210 3.185169 3.966788 14 H 4.216288 2.109003 2.586351 4.272939 4.991721 15 H 4.169388 2.161105 2.460647 3.340288 4.295831 16 C 2.197215 2.548611 3.512867 2.837222 3.362455 17 H 2.586544 3.270192 4.216204 3.894276 4.287220 18 H 2.460527 3.324675 4.169504 2.827919 3.431326 19 O 4.482054 2.885162 2.950460 2.270760 3.311799 20 O 2.951641 3.838197 4.480994 1.406951 2.063450 21 C 4.133762 3.790389 4.132548 2.292995 3.245452 22 H 4.249767 3.878745 4.248569 3.003653 3.953225 23 H 4.997809 4.770558 4.996598 2.999025 3.818345 11 12 13 14 15 11 C 0.000000 12 H 1.071089 0.000000 13 C 2.836869 3.362709 0.000000 14 H 3.893767 4.287242 1.112468 0.000000 15 H 2.827533 3.431656 1.107706 1.769344 0.000000 16 C 3.185632 3.967503 1.540724 2.177379 2.192524 17 H 4.273320 4.992309 2.177375 2.273859 2.900749 18 H 3.341049 4.296770 2.192505 2.900729 2.323650 19 O 1.406991 2.063452 2.929846 3.930644 2.375981 20 O 2.270749 3.311728 3.489491 4.555645 3.326107 21 C 2.293009 3.245405 3.340763 4.352892 2.736378 22 H 3.003641 3.953256 3.023652 3.876456 2.266552 23 H 2.999077 3.818235 4.416390 5.412673 3.735615 16 17 18 19 20 16 C 0.000000 17 H 1.112466 0.000000 18 H 1.107711 1.769377 0.000000 19 O 3.490279 4.556330 3.327398 0.000000 20 O 2.930119 3.931193 2.376373 2.332995 0.000000 21 C 3.341398 4.353622 2.737519 1.454664 1.454675 22 H 3.024331 3.877254 2.267886 2.083127 2.083118 23 H 4.416984 5.413400 3.736648 2.079166 2.079176 21 22 23 21 C 0.000000 22 H 1.097220 0.000000 23 H 1.098010 1.862126 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): 1.8786416 1.0814703 1.0094149 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 382.3365556737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155378017233E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-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 0.000275327 0.002986545 0.001089863 2 1 -0.000676258 -0.000252587 -0.000741359 3 6 0.000274914 -0.002986498 0.001085739 4 1 -0.000676150 0.000252741 -0.000740158 5 6 0.019074742 -0.006438835 0.010507043 6 1 0.001075797 -0.000410620 0.000728449 7 6 0.019099882 0.006447314 0.010535257 8 1 0.001074267 0.000409980 0.000728436 9 6 -0.017411900 0.002742185 -0.014405054 10 1 0.000772618 -0.000268798 0.001000432 11 6 -0.017440966 -0.002738572 -0.014434199 12 1 0.000773024 0.000268578 0.001000755 13 6 0.001010988 0.000106237 -0.000138267 14 1 -0.000616714 -0.000187345 0.000740499 15 1 -0.000131292 0.000011242 -0.000827768 16 6 0.000998051 -0.000105741 -0.000143604 17 1 -0.000618371 0.000184185 0.000739823 18 1 -0.000132938 -0.000009095 -0.000828299 19 8 -0.002174287 0.000565403 0.001400934 20 8 -0.002177951 -0.000572475 0.001404492 21 6 -0.002085303 -0.000003751 0.001129355 22 1 -0.000116661 0.000000142 0.000074686 23 1 -0.000170820 -0.000000236 0.000092947 ------------------------------------------------------------------- Cartesian Forces: Max 0.019099882 RMS 0.005550813 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 = 0.000006720 at pt 34 Maximum DWI gradient std dev = 0.007208744 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03051 # 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 2.039052 0.723434 -0.674509 2 1 0 2.601637 1.237500 -1.447759 3 6 0 2.039669 -0.721521 -0.675470 4 1 0 2.602601 -1.234064 -1.449482 5 6 0 1.195300 -1.378732 0.158953 6 1 0 0.986487 -2.442216 0.049324 7 6 0 1.193960 1.378800 0.160658 8 1 0 0.984347 2.442287 0.052485 9 6 0 -0.679791 -0.678063 -1.033113 10 1 0 -0.289243 -1.440407 -1.675168 11 6 0 -0.680010 0.679202 -1.032260 12 1 0 -0.290044 1.442418 -1.673654 13 6 0 0.723669 0.769461 1.452149 14 1 0 1.418920 1.134081 2.240836 15 1 0 -0.274915 1.160153 1.730129 16 6 0 0.724476 -0.771456 1.451211 17 1 0 1.420134 -1.136304 2.239430 18 1 0 -0.273715 -1.163500 1.728714 19 8 0 -1.682369 1.166700 -0.174710 20 8 0 -1.681868 -1.166972 -0.176089 21 6 0 -2.348695 -0.000604 0.382735 22 1 0 -2.202314 -0.001226 1.470048 23 1 0 -3.390525 -0.000621 0.036021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085671 0.000000 3 C 1.444956 2.179450 0.000000 4 H 2.179443 2.471565 1.085674 0.000000 5 C 2.413644 3.376977 1.356888 2.142076 0.000000 6 H 3.413674 4.288389 2.143668 2.513539 1.089321 7 C 1.356905 2.142085 2.413645 3.376964 2.757533 8 H 2.143684 2.513538 3.413694 4.288381 3.828318 9 C 3.079757 3.822184 2.743221 3.355086 2.329791 10 H 3.332340 3.947163 2.634393 2.907968 2.360439 11 C 2.742853 3.354631 3.079931 3.822329 3.028344 12 H 2.634372 2.907721 3.332651 3.947304 3.677442 13 C 2.501006 3.486444 2.912327 3.995494 2.551378 14 H 3.008726 3.874951 3.511898 4.541768 3.270852 15 H 3.365628 4.287133 3.832088 4.911446 3.328072 16 C 2.912300 3.995456 2.501000 3.486457 1.503460 17 H 3.511798 4.541614 3.008739 3.875030 2.106587 18 H 3.832087 4.911459 3.365589 4.287086 2.160667 19 O 3.780908 4.469718 4.203535 5.074415 3.856363 20 O 4.203249 5.074155 3.781223 4.470202 2.904340 21 C 4.571031 5.421199 4.571352 5.421603 3.809097 22 H 4.807645 5.755519 4.807962 5.755933 3.893620 23 H 5.523533 6.296075 5.523850 6.296480 4.790000 6 7 8 9 10 6 H 0.000000 7 C 3.828264 0.000000 8 H 4.884505 1.089331 0.000000 9 C 2.657139 3.027660 3.699252 0.000000 10 H 2.367485 3.676695 4.436455 1.070482 0.000000 11 C 3.700039 2.329003 2.656167 1.357265 2.249172 12 H 4.437180 2.360300 2.367143 2.249141 2.882826 13 C 3.514522 1.503468 2.196670 3.200243 3.961013 14 H 4.216589 2.106569 2.586336 4.290361 4.988076 15 H 4.170528 2.160703 2.458474 3.343422 4.284760 16 C 2.196674 2.551381 3.514557 2.855268 3.354008 17 H 2.586507 3.270810 4.216510 3.915253 4.282351 18 H 2.458368 3.328086 4.170631 2.833413 3.415162 19 O 4.494136 2.903572 2.964813 2.268296 3.314994 20 O 2.966004 3.855482 4.493072 1.406300 2.064318 21 C 4.146815 3.808212 4.145594 2.291029 3.247975 22 H 4.259735 3.892770 4.258527 3.006992 3.952654 23 H 5.011966 4.789138 5.010746 2.991664 3.823493 11 12 13 14 15 11 C 0.000000 12 H 1.070495 0.000000 13 C 2.854952 3.354271 0.000000 14 H 3.914790 4.282389 1.112811 0.000000 15 H 2.833056 3.415500 1.107737 1.769344 0.000000 16 C 3.200721 3.961725 1.540917 2.176426 2.192644 17 H 4.290760 4.988661 2.176423 2.270386 2.899361 18 H 3.344189 4.285695 2.192624 2.899338 2.323653 19 O 1.406332 2.064321 2.931466 3.931148 2.368414 20 O 2.268282 3.314934 3.491066 4.555355 3.320948 21 C 2.291038 3.247936 3.343062 4.351433 2.731921 22 H 3.006981 3.952689 3.025832 3.872515 2.265240 23 H 2.991701 3.823392 4.418715 5.411056 3.731545 16 17 18 19 20 16 C 0.000000 17 H 1.112809 0.000000 18 H 1.107742 1.769378 0.000000 19 O 3.491844 4.556032 3.322222 0.000000 20 O 2.931728 3.931678 2.368793 2.333672 0.000000 21 C 3.343685 4.352149 2.733043 1.455106 1.455114 22 H 3.026501 3.873304 2.266558 2.083177 2.083169 23 H 4.419297 5.411768 3.732560 2.079625 2.079633 21 22 23 21 C 0.000000 22 H 1.097122 0.000000 23 H 1.098008 1.862332 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): 1.8716403 1.0762169 1.0051423 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 381.9596588400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000072 0.000000 0.000200 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190735620266E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-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 0.000615989 0.002323628 0.000823934 2 1 -0.000613445 -0.000230384 -0.000680925 3 6 0.000614724 -0.002323333 0.000820856 4 1 -0.000613328 0.000230466 -0.000679782 5 6 0.018763103 -0.006270312 0.010573669 6 1 0.001358979 -0.000475465 0.000878262 7 6 0.018786385 0.006278289 0.010600485 8 1 0.001357919 0.000475044 0.000878661 9 6 -0.017245771 0.001953258 -0.014458350 10 1 0.000489889 -0.000215080 0.000732550 11 6 -0.017271875 -0.001948892 -0.014484812 12 1 0.000490420 0.000214831 0.000732942 13 6 0.001439739 0.000152163 0.000192467 14 1 -0.000709302 -0.000182196 0.000842796 15 1 -0.000138154 -0.000011453 -0.000922694 16 6 0.001426705 -0.000151794 0.000186422 17 1 -0.000710773 0.000178787 0.000841964 18 1 -0.000139761 0.000013648 -0.000923087 19 8 -0.002648419 0.000485048 0.001335166 20 8 -0.002650844 -0.000492421 0.001339584 21 6 -0.002276079 -0.000003684 0.001179990 22 1 -0.000131862 0.000000157 0.000079799 23 1 -0.000194239 -0.000000306 0.000110102 ------------------------------------------------------------------- Cartesian Forces: Max 0.018786385 RMS 0.005497454 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005233270 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28816 # 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 2.039626 0.725230 -0.673863 2 1 0 2.595967 1.235416 -1.454369 3 6 0 2.040241 -0.723317 -0.674826 4 1 0 2.596932 -1.231979 -1.456081 5 6 0 1.210933 -1.383835 0.167748 6 1 0 1.001288 -2.447128 0.058709 7 6 0 1.209612 1.383910 0.169475 8 1 0 0.999139 2.447195 0.061876 9 6 0 -0.694173 -0.676475 -1.045140 10 1 0 -0.285266 -1.443042 -1.669654 11 6 0 -0.694412 0.677617 -1.044308 12 1 0 -0.286061 1.445052 -1.668136 13 6 0 0.725032 0.769589 1.452435 14 1 0 1.411630 1.132443 2.249795 15 1 0 -0.276476 1.159953 1.720619 16 6 0 0.725828 -0.771583 1.451492 17 1 0 1.412830 -1.134701 2.248380 18 1 0 -0.275293 -1.163278 1.719199 19 8 0 -1.684175 1.166977 -0.173909 20 8 0 -1.683675 -1.167254 -0.175285 21 6 0 -2.350669 -0.000607 0.383732 22 1 0 -2.203674 -0.001225 1.470867 23 1 0 -3.392583 -0.000624 0.037214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085815 0.000000 3 C 1.448548 2.180172 0.000000 4 H 2.180166 2.467396 1.085818 0.000000 5 C 2.417271 3.377878 1.354241 2.140298 0.000000 6 H 3.417406 4.288769 2.142201 2.513416 1.089235 7 C 1.354253 2.140304 2.417271 3.377864 2.767746 8 H 2.142215 2.513417 3.417421 4.288759 3.838340 9 C 3.094556 3.827246 2.759773 3.362860 2.366618 10 H 3.331385 3.939796 2.629766 2.897797 2.370266 11 C 2.759431 3.362423 3.094748 3.827409 3.057614 12 H 2.629742 2.897539 3.331692 3.939938 3.689724 13 C 2.500253 3.488109 2.912693 3.996217 2.554164 14 H 3.017942 3.890256 3.520285 4.552906 3.272134 15 H 3.359591 4.282192 3.827798 4.906040 3.330863 16 C 2.912670 3.996184 2.500248 3.488119 1.502723 17 H 3.520188 4.552760 3.017949 3.890321 2.105199 18 H 3.827801 4.906057 3.359557 4.282149 2.159748 19 O 3.783092 4.468095 4.206591 5.072162 3.873632 20 O 4.206310 5.071904 3.783407 4.468582 2.922898 21 C 4.573842 5.419924 4.574161 5.420327 3.826875 22 H 4.809698 5.755244 4.810014 5.755658 3.907591 23 H 5.526427 6.294073 5.526741 6.294479 4.808604 6 7 8 9 10 6 H 0.000000 7 C 3.838297 0.000000 8 H 4.894324 1.089243 0.000000 9 C 2.688546 3.056938 3.721572 0.000000 10 H 2.377109 3.688999 4.447677 1.069975 0.000000 11 C 3.722375 2.365888 2.687594 1.354092 2.248478 12 H 4.448407 2.370145 2.376756 2.248456 2.888094 13 C 3.516540 1.502729 2.196168 3.216073 3.957761 14 H 4.216938 2.105179 2.585674 4.308502 4.987450 15 H 4.172009 2.159782 2.456748 3.346096 4.274296 16 C 2.196172 2.554166 3.516569 2.873781 3.348838 17 H 2.585825 3.272086 4.216862 3.936586 4.281308 18 H 2.456655 3.330879 4.172099 2.837959 3.400396 19 O 4.508611 2.922152 2.982402 2.266597 3.317589 20 O 2.983597 3.872777 4.507546 1.405926 2.065126 21 C 4.162537 3.826015 4.161314 2.289640 3.250061 22 H 4.271816 3.906755 4.270600 3.010789 3.952467 23 H 5.029110 4.807767 5.027887 2.984909 3.827452 11 12 13 14 15 11 C 0.000000 12 H 1.069985 0.000000 13 C 2.873501 3.349108 0.000000 14 H 3.936165 4.281362 1.113042 0.000000 15 H 2.837629 3.400739 1.107847 1.769318 0.000000 16 C 3.216563 3.958467 1.541172 2.175529 2.192686 17 H 4.308917 4.988031 2.175526 2.267146 2.897883 18 H 3.346868 4.275224 2.192667 2.897857 2.323232 19 O 1.405951 2.065130 2.933802 3.931863 2.360276 20 O 2.266581 3.317540 3.493236 4.555275 3.315200 21 C 2.289644 3.250030 3.345933 4.349815 2.726984 22 H 3.010781 3.952505 3.028500 3.868120 2.263802 23 H 2.984934 3.827359 4.421633 5.409235 3.727052 16 17 18 19 20 16 C 0.000000 17 H 1.113040 0.000000 18 H 1.107852 1.769352 0.000000 19 O 3.494003 4.555947 3.316459 0.000000 20 O 2.934052 3.932372 2.360641 2.334232 0.000000 21 C 3.346543 4.350518 2.728088 1.455483 1.455488 22 H 3.029160 3.868901 2.265103 2.083234 2.083228 23 H 4.422202 5.409934 3.728048 2.080030 2.080036 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098026 1.862490 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): 1.8643844 1.0706275 1.0006834 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 381.5523712508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000061 0.000000 0.000197 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225283972392E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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 0.000830627 0.001751839 0.000605191 2 1 -0.000530261 -0.000200718 -0.000595377 3 6 0.000828808 -0.001751363 0.000602879 4 1 -0.000530130 0.000200744 -0.000594339 5 6 0.017945350 -0.005782388 0.010230368 6 1 0.001575862 -0.000506716 0.000987140 7 6 0.017966315 0.005789608 0.010254781 8 1 0.001575225 0.000506501 0.000987849 9 6 -0.016552538 0.001345949 -0.013950715 10 1 0.000212801 -0.000159645 0.000461113 11 6 -0.016574893 -0.001341160 -0.013973786 12 1 0.000213314 0.000159420 0.000461476 13 6 0.001796058 0.000175813 0.000501606 14 1 -0.000766129 -0.000159190 0.000892156 15 1 -0.000132051 -0.000033923 -0.000976094 16 6 0.001783117 -0.000175547 0.000495147 17 1 -0.000767483 0.000155669 0.000891260 18 1 -0.000133636 0.000036142 -0.000976426 19 8 -0.003002286 0.000360008 0.001152545 20 8 -0.003003434 -0.000367386 0.001157692 21 6 -0.002385769 -0.000003456 0.001178481 22 1 -0.000137592 0.000000160 0.000080406 23 1 -0.000211274 -0.000000362 0.000126647 ------------------------------------------------------------------- Cartesian Forces: Max 0.017966315 RMS 0.005276775 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939350 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54583 # 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 2.040391 0.726631 -0.673377 2 1 0 2.590931 1.233544 -1.460318 3 6 0 2.041004 -0.724717 -0.674342 4 1 0 2.591897 -1.230106 -1.462019 5 6 0 1.226434 -1.388676 0.176561 6 1 0 1.018710 -2.452469 0.069484 7 6 0 1.225131 1.388757 0.178309 8 1 0 1.016556 2.452534 0.072659 9 6 0 -0.708473 -0.675324 -1.057139 10 1 0 -0.283945 -1.445042 -1.666439 11 6 0 -0.708731 0.676470 -1.056326 12 1 0 -0.284735 1.447052 -1.664917 13 6 0 0.726743 0.769732 1.452985 14 1 0 1.403597 1.131038 2.259503 15 1 0 -0.278026 1.159539 1.710284 16 6 0 0.727527 -0.771726 1.452036 17 1 0 1.404783 -1.133334 2.258078 18 1 0 -0.276859 -1.162841 1.708861 19 8 0 -1.686267 1.167177 -0.173220 20 8 0 -1.685767 -1.167459 -0.174591 21 6 0 -2.352807 -0.000610 0.384759 22 1 0 -2.205111 -0.001223 1.471709 23 1 0 -3.394888 -0.000628 0.038634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085970 0.000000 3 C 1.451348 2.180587 0.000000 4 H 2.180581 2.463650 1.085973 0.000000 5 C 2.420628 3.378943 1.352184 2.138826 0.000000 6 H 3.420870 4.289390 2.140909 2.512885 1.089161 7 C 1.352194 2.138831 2.420627 3.378931 2.777434 8 H 2.140923 2.512889 3.420881 4.289379 3.848342 9 C 3.109502 3.833066 2.776436 3.371076 2.403071 10 H 3.332397 3.934745 2.628406 2.891099 2.383500 11 C 2.776119 3.370654 3.109707 3.833245 3.087021 12 H 2.628378 2.890831 3.332699 3.934889 3.703515 13 C 2.499789 3.489649 2.913105 3.996924 2.556888 14 H 3.028338 3.906063 3.529526 4.564733 3.273987 15 H 3.353253 4.276576 3.822926 4.900038 3.333033 16 C 2.913084 3.996896 2.499783 3.489657 1.502123 17 H 3.529432 4.564594 3.028338 3.906114 2.104690 18 H 3.822931 4.900058 3.353222 4.276537 2.158434 19 O 3.785791 4.467152 4.209862 5.070568 3.890830 20 O 4.209586 5.070311 3.786106 4.467640 2.941625 21 C 4.576977 5.419225 4.577293 5.419627 3.844613 22 H 4.812011 5.755298 4.812326 5.755711 3.921472 23 H 5.529749 6.292859 5.530060 6.293264 4.827248 6 7 8 9 10 6 H 0.000000 7 C 3.848308 0.000000 8 H 4.905005 1.089168 0.000000 9 C 2.722258 3.086354 3.746420 0.000000 10 H 2.392749 3.702812 4.461711 1.069550 0.000000 11 C 3.747234 2.402393 2.721328 1.351794 2.247997 12 H 4.462441 2.383395 2.392389 2.247983 2.892094 13 C 3.518792 1.502126 2.195704 3.232453 3.956958 14 H 4.217327 2.104670 2.584267 4.327111 4.989690 15 H 4.173769 2.158465 2.455523 3.348228 4.264520 16 C 2.195709 2.556888 3.518816 2.892637 3.346836 17 H 2.584398 3.273936 4.217253 3.958066 4.283783 18 H 2.455443 3.333049 4.173849 2.841605 3.387084 19 O 4.525223 2.940902 3.002974 2.265437 3.319623 20 O 3.004167 3.890000 4.524161 1.405770 2.065857 21 C 4.180687 3.843775 4.179466 2.288699 3.251766 22 H 4.285775 3.920649 4.284555 3.014865 3.952653 23 H 5.048992 4.826435 5.047772 2.978717 3.830348 11 12 13 14 15 11 C 0.000000 12 H 1.069557 0.000000 13 C 2.892390 3.347113 0.000000 14 H 3.957686 4.283854 1.113169 0.000000 15 H 2.841301 3.387432 1.108022 1.769268 0.000000 16 C 3.232953 3.957656 1.541458 2.174761 2.192627 17 H 4.327540 4.990266 2.174758 2.264373 2.896410 18 H 3.349005 4.265440 2.192607 2.896381 2.322380 19 O 1.405791 2.065861 2.936855 3.932773 2.351762 20 O 2.265420 3.319582 3.495985 4.555444 3.308989 21 C 2.288701 3.251741 3.349353 4.348088 2.721705 22 H 3.014860 3.952692 3.031582 3.863342 2.262287 23 H 2.978731 3.830263 4.425119 5.407253 3.722261 16 17 18 19 20 16 C 0.000000 17 H 1.113166 0.000000 18 H 1.108027 1.769302 0.000000 19 O 3.496742 4.556111 3.310233 0.000000 20 O 2.937092 3.933261 2.352113 2.334636 0.000000 21 C 3.349950 4.348778 2.722791 1.455796 1.455799 22 H 3.032232 3.864116 2.263571 2.083302 2.083298 23 H 4.425675 5.407938 3.723238 2.080394 2.080397 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.098059 1.862598 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): 1.8570375 1.0647568 0.9960840 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 381.1225385711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000054 0.000000 0.000192 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258277252958E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-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 0.000948574 0.001300096 0.000431930 2 1 -0.000441253 -0.000168578 -0.000503094 3 6 0.000946468 -0.001299497 0.000430126 4 1 -0.000441114 0.000168568 -0.000502191 5 6 0.016874896 -0.005128967 0.009664494 6 1 0.001721226 -0.000507942 0.001055937 7 6 0.016893423 0.005135309 0.009686062 8 1 0.001720950 0.000507899 0.001056855 9 6 -0.015585832 0.000915722 -0.013105740 10 1 -0.000025716 -0.000111965 0.000220152 11 6 -0.015604247 -0.000910828 -0.013125130 12 1 -0.000025283 0.000111794 0.000220440 13 6 0.002069195 0.000178872 0.000761414 14 1 -0.000789550 -0.000126538 0.000897178 15 1 -0.000115169 -0.000053191 -0.000993351 16 6 0.002056512 -0.000178679 0.000754817 17 1 -0.000790844 0.000123027 0.000896291 18 1 -0.000116737 0.000055410 -0.000993687 19 8 -0.003252374 0.000218328 0.000891225 20 8 -0.003252315 -0.000225443 0.000896964 21 6 -0.002433461 -0.000003157 0.001139691 22 1 -0.000134399 0.000000158 0.000077454 23 1 -0.000222952 -0.000000400 0.000142161 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893423 RMS 0.004966902 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090274 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80351 # 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 2.041297 0.727726 -0.673020 2 1 0 2.586549 1.231896 -1.465598 3 6 0 2.041908 -0.725811 -0.673987 4 1 0 2.587517 -1.228459 -1.467291 5 6 0 1.241827 -1.393177 0.185349 6 1 0 1.038473 -2.458074 0.081505 7 6 0 1.240539 1.393264 0.187115 8 1 0 1.036318 2.458139 0.084691 9 6 0 -0.722682 -0.674481 -1.069011 10 1 0 -0.285033 -1.446514 -1.665344 11 6 0 -0.722955 0.675632 -1.068215 12 1 0 -0.285818 1.448524 -1.663820 13 6 0 0.728784 0.769877 1.453785 14 1 0 1.394985 1.129938 2.269722 15 1 0 -0.279476 1.158925 1.699278 16 6 0 0.729557 -0.771871 1.452829 17 1 0 1.396157 -1.132273 2.268287 18 1 0 -0.278327 -1.162203 1.697851 19 8 0 -1.688639 1.167291 -0.172689 20 8 0 -1.688138 -1.167577 -0.174056 21 6 0 -2.355104 -0.000613 0.385803 22 1 0 -2.206561 -0.001221 1.472553 23 1 0 -3.397442 -0.000633 0.040311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086126 0.000000 3 C 1.453537 2.180803 0.000000 4 H 2.180798 2.460356 1.086128 0.000000 5 C 2.423670 3.380076 1.350542 2.137576 0.000000 6 H 3.424074 4.290216 2.139717 2.512023 1.089102 7 C 1.350550 2.137579 2.423668 3.380064 2.786441 8 H 2.139728 2.512028 3.424082 4.290206 3.858108 9 C 3.124511 3.839605 2.793141 3.379783 2.439105 10 H 3.335241 3.931891 2.629992 2.887614 2.399835 11 C 2.792844 3.379373 3.124728 3.839797 3.116369 12 H 2.629962 2.887337 3.335538 3.932036 3.718654 13 C 2.499553 3.491068 2.913553 3.997614 2.559481 14 H 3.039609 3.922096 3.539454 4.577055 3.276306 15 H 3.346598 4.270348 3.817518 4.893507 3.334602 16 C 2.913535 3.997590 2.499547 3.491073 1.501649 17 H 3.539362 4.576924 3.039602 3.922134 2.104880 18 H 3.817527 4.893531 3.346572 4.270313 2.156822 19 O 3.788927 4.466881 4.213326 5.069627 3.907916 20 O 4.213054 5.069370 3.789239 4.467369 2.960534 21 C 4.580385 5.419106 4.580697 5.419508 3.862296 22 H 4.814472 5.755625 4.814785 5.756038 3.935202 23 H 5.533464 6.292459 5.533772 6.292865 4.845929 6 7 8 9 10 6 H 0.000000 7 C 3.858081 0.000000 8 H 4.916214 1.089108 0.000000 9 C 2.757999 3.115711 3.773382 0.000000 10 H 2.413795 3.717972 4.478270 1.069198 0.000000 11 C 3.774202 2.438475 2.757093 1.350113 2.247630 12 H 4.478997 2.399746 2.413433 2.247620 2.895038 13 C 3.521183 1.501651 2.195272 3.249218 3.958431 14 H 4.217728 2.104862 2.582076 4.345984 4.994528 15 H 4.175747 2.156849 2.454824 3.349811 4.255470 16 C 2.195277 2.559481 3.521202 2.911728 3.347767 17 H 2.582189 3.276252 4.217657 3.979524 4.289359 18 H 2.454754 3.334619 4.175817 2.844442 3.375198 19 O 4.543679 2.959832 3.026205 2.264639 3.321160 20 O 3.027392 3.907109 4.542623 1.405772 2.066507 21 C 4.200962 3.861479 4.199746 2.288096 3.253157 22 H 4.301324 3.934391 4.300101 3.019060 3.953168 23 H 5.071297 4.845138 5.070084 2.973047 3.832352 11 12 13 14 15 11 C 0.000000 12 H 1.069204 0.000000 13 C 2.911513 3.348050 0.000000 14 H 3.979182 4.289446 1.113204 0.000000 15 H 2.844163 3.375550 1.108248 1.769200 0.000000 16 C 3.249725 3.959121 1.541748 2.174164 2.192455 17 H 4.346423 4.995099 2.174161 2.262212 2.895014 18 H 3.350590 4.256382 2.192436 2.894982 2.321129 19 O 1.405788 2.066512 2.940626 3.933891 2.343089 20 O 2.264623 3.321127 3.499301 4.555906 3.302472 21 C 2.288097 3.253137 3.353298 4.346317 2.716243 22 H 3.019059 3.953208 3.034994 3.858255 2.260752 23 H 2.973053 3.832274 4.429145 5.405166 3.717318 16 17 18 19 20 16 C 0.000000 17 H 1.113201 0.000000 18 H 1.108253 1.769234 0.000000 19 O 3.500046 4.556568 3.303701 0.000000 20 O 2.940848 3.934357 2.343423 2.334868 0.000000 21 C 3.353881 4.346994 2.717309 1.456052 1.456053 22 H 3.035634 3.859021 2.262017 2.083383 2.083380 23 H 4.429687 5.405837 3.718274 2.080726 2.080728 21 22 23 21 C 0.000000 22 H 1.096856 0.000000 23 H 1.098104 1.862663 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): 1.8497263 1.0586492 0.9913750 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 380.6764815574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000054 0.000000 0.000187 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289324769493E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-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 0.001002943 0.000957680 0.000295093 2 1 -0.000355680 -0.000137108 -0.000415075 3 6 0.001000741 -0.000957003 0.000293614 4 1 -0.000355541 0.000137081 -0.000414320 5 6 0.015695160 -0.004417017 0.008994922 6 1 0.001798926 -0.000484808 0.001088545 7 6 0.015711332 0.004422456 0.009013578 8 1 0.001798941 0.000484895 0.001089579 9 6 -0.014491500 0.000622066 -0.012078284 10 1 -0.000213875 -0.000075032 0.000024651 11 6 -0.014506173 -0.000617333 -0.012094034 12 1 -0.000213537 0.000074925 0.000024861 13 6 0.002262903 0.000166635 0.000962964 14 1 -0.000784223 -0.000091790 0.000869002 15 1 -0.000090218 -0.000067610 -0.000980620 16 6 0.002250610 -0.000166491 0.000956460 17 1 -0.000785504 0.000088388 0.000868177 18 1 -0.000091764 0.000069807 -0.000981007 19 8 -0.003423407 0.000083277 0.000586280 20 8 -0.003422266 -0.000089911 0.000592451 21 6 -0.002434008 -0.000002837 0.001075060 22 1 -0.000123679 0.000000155 0.000071788 23 1 -0.000230180 -0.000000423 0.000156314 ------------------------------------------------------------------- Cartesian Forces: Max 0.015711332 RMS 0.004615559 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567246 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06120 # 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 2.042314 0.728585 -0.672771 2 1 0 2.582810 1.230478 -1.470242 3 6 0 2.042924 -0.726670 -0.673739 4 1 0 2.583779 -1.227040 -1.471926 5 6 0 1.257130 -1.397291 0.194093 6 1 0 1.060259 -2.463779 0.094616 7 6 0 1.255858 1.397383 0.195878 8 1 0 1.058105 2.463844 0.097815 9 6 0 -0.736794 -0.673856 -1.080682 10 1 0 -0.288241 -1.447567 -1.666126 11 6 0 -0.737081 0.675011 -1.079900 12 1 0 -0.289022 1.449576 -1.664600 13 6 0 0.731138 0.770013 1.454816 14 1 0 1.385966 1.129169 2.280249 15 1 0 -0.280739 1.158141 1.687761 16 6 0 0.731899 -0.772007 1.453854 17 1 0 1.387122 -1.131543 2.278805 18 1 0 -0.279609 -1.161393 1.686329 19 8 0 -1.691294 1.167317 -0.172358 20 8 0 -1.690792 -1.167608 -0.173720 21 6 0 -2.357554 -0.000616 0.386851 22 1 0 -2.207952 -0.001219 1.473378 23 1 0 -3.400248 -0.000638 0.042274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086275 0.000000 3 C 1.455256 2.180900 0.000000 4 H 2.180895 2.457519 1.086277 0.000000 5 C 2.426380 3.381214 1.349199 2.136493 0.000000 6 H 3.427026 4.291209 2.138585 2.510914 1.089060 7 C 1.349205 2.136496 2.426377 3.381204 2.794675 8 H 2.138596 2.510920 3.427031 4.291200 3.867460 9 C 3.139534 3.846819 2.809844 3.388996 2.474701 10 H 3.339742 3.931059 2.634170 2.887013 2.418908 11 C 2.809566 3.388597 3.139761 3.847024 3.145532 12 H 2.634137 2.886728 3.340033 3.931206 3.734967 13 C 2.499505 3.492375 2.914033 3.998290 2.561893 14 H 3.051489 3.938132 3.549898 4.589694 3.278970 15 H 3.339642 4.263583 3.811641 4.886531 3.335614 16 C 2.914018 3.998270 2.499499 3.492378 1.501281 17 H 3.549810 4.589572 3.051477 3.938158 2.105597 18 H 3.811653 4.886556 3.339620 4.263552 2.154990 19 O 3.792457 4.467265 4.216984 5.069327 3.924883 20 O 4.216715 5.069070 3.792767 4.467754 2.979646 21 C 4.584035 5.419556 4.584344 5.419958 3.879923 22 H 4.816984 5.756161 4.817296 5.756574 3.948719 23 H 5.537557 6.292880 5.537862 6.293286 4.864655 6 7 8 9 10 6 H 0.000000 7 C 3.867439 0.000000 8 H 4.927625 1.089065 0.000000 9 C 2.795452 3.144885 3.802062 0.000000 10 H 2.439539 3.734306 4.497029 1.068913 0.000000 11 C 3.802883 2.474113 2.794571 1.348867 2.247322 12 H 4.497749 2.418834 2.439179 2.247315 2.897143 13 C 3.523617 1.501283 2.194863 3.266242 3.961954 14 H 4.218098 2.105581 2.579122 4.364959 5.001641 15 H 4.177882 2.155014 2.454648 3.350892 4.247156 16 C 2.194867 2.561892 3.523632 2.930967 3.351320 17 H 2.579219 3.278915 4.218030 4.000831 4.297580 18 H 2.454588 3.335632 4.177942 2.846588 3.364658 19 O 4.563680 2.978965 3.051748 2.264076 3.322276 20 O 3.052924 3.924096 4.562632 1.405874 2.067076 21 C 4.223035 3.879126 4.221828 2.287742 3.254296 22 H 4.318147 3.947921 4.316925 3.023238 3.953947 23 H 5.095677 4.863886 5.094475 2.967867 3.833644 11 12 13 14 15 11 C 0.000000 12 H 1.068917 0.000000 13 C 2.930781 3.351610 0.000000 14 H 4.000523 4.297683 1.113163 0.000000 15 H 2.846333 3.365016 1.108514 1.769121 0.000000 16 C 3.266753 3.962634 1.542021 2.173753 2.192173 17 H 4.365406 5.002207 2.173750 2.260713 2.893743 18 H 3.351669 4.248056 2.192154 2.893710 2.319535 19 O 1.405888 2.067081 2.945118 3.935259 2.334478 20 O 2.264061 3.322249 3.503178 4.556708 3.295827 21 C 2.287742 3.254279 3.357743 4.344573 2.710764 22 H 3.023240 3.953987 3.038650 3.852930 2.259253 23 H 2.967867 3.833572 4.433682 5.403040 3.712376 16 17 18 19 20 16 C 0.000000 17 H 1.113161 0.000000 18 H 1.108519 1.769155 0.000000 19 O 3.503913 4.557367 3.297039 0.000000 20 O 2.945324 3.935700 2.334793 2.334926 0.000000 21 C 3.358312 4.345237 2.711809 1.456257 1.456257 22 H 3.039279 3.853687 2.260500 2.083473 2.083471 23 H 4.434209 5.403696 3.713309 2.081036 2.081037 21 22 23 21 C 0.000000 22 H 1.096778 0.000000 23 H 1.098155 1.862694 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): 1.8425427 1.0523378 0.9865744 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 380.2189524977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318243300914E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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 0.001019661 0.000703725 0.000188072 2 1 -0.000279088 -0.000108293 -0.000336995 3 6 0.001017503 -0.000703001 0.000186800 4 1 -0.000278962 0.000108263 -0.000336386 5 6 0.014488876 -0.003714678 0.008291367 6 1 0.001817719 -0.000443738 0.001090118 7 6 0.014502896 0.003719263 0.008307246 8 1 0.001817960 0.000443910 0.001091193 9 6 -0.013353314 0.000424541 -0.010973213 10 1 -0.000351684 -0.000048457 -0.000122492 11 6 -0.013364686 -0.000420171 -0.010985605 12 1 -0.000351424 0.000048411 -0.000122338 13 6 0.002388229 0.000145180 0.001108007 14 1 -0.000755800 -0.000060301 0.000818420 15 1 -0.000060013 -0.000076638 -0.000944294 16 6 0.002376439 -0.000145067 0.001101749 17 1 -0.000757103 0.000057077 0.000817686 18 1 -0.000061522 0.000078786 -0.000944760 19 8 -0.003538823 -0.000029568 0.000266204 20 8 -0.003536758 0.000023569 0.000272629 21 6 -0.002399089 -0.000002528 0.000993489 22 1 -0.000107267 0.000000148 0.000064190 23 1 -0.000233753 -0.000000433 0.000168913 ------------------------------------------------------------------- Cartesian Forces: Max 0.014502896 RMS 0.004251821 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31890 # 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 2.043430 0.729263 -0.672614 2 1 0 2.579676 1.229283 -1.474307 3 6 0 2.044038 -0.727347 -0.673584 4 1 0 2.580646 -1.225845 -1.475984 5 6 0 1.272368 -1.400997 0.202791 6 1 0 1.083741 -2.469431 0.108650 7 6 0 1.271110 1.401094 0.204591 8 1 0 1.081591 2.469498 0.111862 9 6 0 -0.750810 -0.673385 -1.092096 10 1 0 -0.293275 -1.448299 -1.668513 11 6 0 -0.751107 0.674545 -1.091326 12 1 0 -0.294052 1.450309 -1.666985 13 6 0 0.733795 0.770133 1.456062 14 1 0 1.376712 1.128715 2.290918 15 1 0 -0.281730 1.157223 1.675893 16 6 0 0.734543 -0.772126 1.455093 17 1 0 1.377850 -1.131131 2.289464 18 1 0 -0.280619 -1.160449 1.674454 19 8 0 -1.694245 1.167265 -0.172262 20 8 0 -1.693742 -1.167561 -0.173619 21 6 0 -2.360152 -0.000618 0.387891 22 1 0 -2.209217 -0.001217 1.474163 23 1 0 -3.403312 -0.000644 0.044551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086412 0.000000 3 C 1.456611 2.180933 0.000000 4 H 2.180929 2.455128 1.086413 0.000000 5 C 2.428761 3.382319 1.348077 2.135545 0.000000 6 H 3.429726 4.292325 2.137502 2.509640 1.089033 7 C 1.348082 2.135548 2.428759 3.382311 2.802092 8 H 2.137511 2.509646 3.429730 4.292316 3.876260 9 C 3.154547 3.854655 2.826524 3.398702 2.509860 10 H 3.345711 3.932048 2.640584 2.888940 2.440338 11 C 2.826261 3.398312 3.154781 3.854870 3.174439 12 H 2.640550 2.888649 3.345997 3.932197 3.752290 13 C 2.499615 3.493588 2.914545 3.998959 2.564089 14 H 3.063755 3.954005 3.560697 4.602495 3.281860 15 H 3.332418 4.256360 3.805371 4.879195 3.336127 16 C 2.914532 3.998942 2.499609 3.493589 1.500998 17 H 3.560614 4.602381 3.063740 3.954021 2.106694 18 H 3.805384 4.879221 3.332400 4.256333 2.153003 19 O 3.796369 4.468285 4.220858 5.069651 3.941754 20 O 4.220592 5.069393 3.796676 4.468774 2.998996 21 C 4.587912 5.420548 4.588219 5.420950 3.897502 22 H 4.819467 5.756831 4.819778 5.757245 3.961969 23 H 5.542030 6.294108 5.542331 6.294513 4.883443 6 7 8 9 10 6 H 0.000000 7 C 3.876245 0.000000 8 H 4.938931 1.089038 0.000000 9 C 2.834281 3.173802 3.832091 0.000000 10 H 2.469249 3.751647 4.517646 1.068684 0.000000 11 C 3.832909 2.509309 2.833425 1.347930 2.247047 12 H 4.518358 2.440277 2.468894 2.247043 2.898608 13 C 3.526011 1.500999 2.194465 3.283428 3.967276 14 H 4.218387 2.106680 2.575476 4.383913 5.010683 15 H 4.180118 2.153025 2.454975 3.351556 4.239567 16 C 2.194469 2.564088 3.526023 2.950287 3.357162 17 H 2.575558 3.281806 4.218323 4.021899 4.307997 18 H 2.454925 3.336144 4.180170 2.848176 3.355361 19 O 4.584940 2.998337 3.079254 2.263660 3.323050 20 O 3.080414 3.940986 4.583903 1.406034 2.067566 21 C 4.246577 3.896724 4.245381 2.287566 3.255235 22 H 4.335929 3.961182 4.334711 3.027284 3.954907 23 H 5.121784 4.882694 5.120595 2.963160 3.834401 11 12 13 14 15 11 C 0.000000 12 H 1.068687 0.000000 13 C 2.950128 3.357459 0.000000 14 H 4.021623 4.308117 1.113062 0.000000 15 H 2.847945 3.355724 1.108809 1.769039 0.000000 16 C 3.283940 3.967947 1.542260 2.173518 2.191793 17 H 4.384366 5.011245 2.173516 2.259847 2.892619 18 H 3.352327 4.240454 2.191775 2.892585 2.317673 19 O 1.406045 2.067572 2.950344 3.936942 2.326150 20 O 2.263648 3.323028 3.507627 4.557906 3.289239 21 C 2.287565 3.255223 3.362671 4.342932 2.705436 22 H 3.027288 3.954946 3.042471 3.847431 2.257850 23 H 2.963156 3.834334 4.438707 5.400949 3.707588 16 17 18 19 20 16 C 0.000000 17 H 1.113060 0.000000 18 H 1.108814 1.769073 0.000000 19 O 3.508352 4.558562 3.290433 0.000000 20 O 2.950532 3.937357 2.326443 2.334826 0.000000 21 C 3.363225 4.343582 2.706457 1.456418 1.456417 22 H 3.043089 3.848178 2.259076 2.083569 2.083568 23 H 4.439219 5.401588 3.708496 2.081329 2.081328 21 22 23 21 C 0.000000 22 H 1.096708 0.000000 23 H 1.098210 1.862701 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): 1.8355499 1.0458463 0.9816895 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 379.7532943414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo4.chk" B after Tr= 0.000069 0.000000 0.000177 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344973393959E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-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 0.001016471 0.000517681 0.000107695 2 1 -0.000214132 -0.000083225 -0.000271079 3 6 0.001014427 -0.000516935 0.000106556 4 1 -0.000214023 0.000083201 -0.000270600 5 6 0.013303042 -0.003061568 0.007591804 6 1 0.001788430 -0.000391106 0.001066196 7 6 0.013315154 0.003065391 0.007605161 8 1 0.001788835 0.000391321 0.001067255 9 6 -0.012219737 0.000291961 -0.009859174 10 1 -0.000444920 -0.000030366 -0.000225267 11 6 -0.012228320 -0.000288074 -0.009868601 12 1 -0.000444718 0.000030372 -0.000225146 13 6 0.002459030 0.000119971 0.001203415 14 1 -0.000710040 -0.000034887 0.000754478 15 1 -0.000027162 -0.000080573 -0.000890586 16 6 0.002447813 -0.000119874 0.001197505 17 1 -0.000711383 0.000031886 0.000753846 18 1 -0.000028620 0.000082653 -0.000891141 19 8 -0.003616675 -0.000112597 -0.000048060 20 8 -0.003613878 0.000107314 -0.000041552 21 6 -0.002338124 -0.000002253 0.000902085 22 1 -0.000087109 0.000000143 0.000055343 23 1 -0.000234359 -0.000000435 0.000179866 ------------------------------------------------------------------- Cartesian Forces: Max 0.013315154 RMS 0.003892995 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57661 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02906 -2.57661 2 -0.02639 -2.31890 3 -0.02350 -2.06120 4 -0.02039 -1.80351 5 -0.01710 -1.54583 6 -0.01364 -1.28816 7 -0.01011 -1.03051 8 -0.00663 -0.77287 9 -0.00345 -0.51525 10 -0.00101 -0.25764 11 0.00000 0.00000 12 -0.00127 0.25774 13 -0.00521 0.51543 14 -0.01141 0.77311 15 -0.01915 1.03080 16 -0.02782 1.28848 17 -0.03700 1.54617 18 -0.04641 1.80386 19 -0.05580 2.06156 20 -0.06499 2.31926 21 -0.07378 2.57697 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043430 0.729263 -0.672614 2 1 0 2.579676 1.229283 -1.474307 3 6 0 2.044038 -0.727347 -0.673584 4 1 0 2.580646 -1.225845 -1.475984 5 6 0 1.272368 -1.400997 0.202791 6 1 0 1.083741 -2.469431 0.108650 7 6 0 1.271110 1.401094 0.204591 8 1 0 1.081591 2.469498 0.111862 9 6 0 -0.750810 -0.673385 -1.092096 10 1 0 -0.293275 -1.448299 -1.668513 11 6 0 -0.751107 0.674545 -1.091326 12 1 0 -0.294052 1.450309 -1.666985 13 6 0 0.733795 0.770133 1.456062 14 1 0 1.376712 1.128715 2.290918 15 1 0 -0.281730 1.157223 1.675893 16 6 0 0.734543 -0.772126 1.455093 17 1 0 1.377850 -1.131131 2.289464 18 1 0 -0.280619 -1.160449 1.674454 19 8 0 -1.694245 1.167265 -0.172262 20 8 0 -1.693742 -1.167561 -0.173619 21 6 0 -2.360152 -0.000618 0.387891 22 1 0 -2.209217 -0.001217 1.474163 23 1 0 -3.403312 -0.000644 0.044551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086412 0.000000 3 C 1.456611 2.180933 0.000000 4 H 2.180929 2.455128 1.086413 0.000000 5 C 2.428761 3.382319 1.348077 2.135545 0.000000 6 H 3.429726 4.292325 2.137502 2.509640 1.089033 7 C 1.348082 2.135548 2.428759 3.382311 2.802092 8 H 2.137511 2.509646 3.429730 4.292316 3.876260 9 C 3.154547 3.854655 2.826524 3.398702 2.509860 10 H 3.345711 3.932048 2.640584 2.888940 2.440338 11 C 2.826261 3.398312 3.154781 3.854870 3.174439 12 H 2.640550 2.888649 3.345997 3.932197 3.752290 13 C 2.499615 3.493588 2.914545 3.998959 2.564089 14 H 3.063755 3.954005 3.560697 4.602495 3.281860 15 H 3.332418 4.256360 3.805371 4.879195 3.336127 16 C 2.914532 3.998942 2.499609 3.493589 1.500998 17 H 3.560614 4.602381 3.063740 3.954021 2.106694 18 H 3.805384 4.879221 3.332400 4.256333 2.153003 19 O 3.796369 4.468285 4.220858 5.069651 3.941754 20 O 4.220592 5.069393 3.796676 4.468774 2.998996 21 C 4.587912 5.420548 4.588219 5.420950 3.897502 22 H 4.819467 5.756831 4.819778 5.757245 3.961969 23 H 5.542030 6.294108 5.542331 6.294513 4.883443 6 7 8 9 10 6 H 0.000000 7 C 3.876245 0.000000 8 H 4.938931 1.089038 0.000000 9 C 2.834281 3.173802 3.832091 0.000000 10 H 2.469249 3.751647 4.517646 1.068684 0.000000 11 C 3.832909 2.509309 2.833425 1.347930 2.247047 12 H 4.518358 2.440277 2.468894 2.247043 2.898608 13 C 3.526011 1.500999 2.194465 3.283428 3.967276 14 H 4.218387 2.106680 2.575476 4.383913 5.010683 15 H 4.180118 2.153025 2.454975 3.351556 4.239567 16 C 2.194469 2.564088 3.526023 2.950287 3.357162 17 H 2.575558 3.281806 4.218323 4.021899 4.307997 18 H 2.454925 3.336144 4.180170 2.848176 3.355361 19 O 4.584940 2.998337 3.079254 2.263660 3.323050 20 O 3.080414 3.940986 4.583903 1.406034 2.067566 21 C 4.246577 3.896724 4.245381 2.287566 3.255235 22 H 4.335929 3.961182 4.334711 3.027284 3.954907 23 H 5.121784 4.882694 5.120595 2.963160 3.834401 11 12 13 14 15 11 C 0.000000 12 H 1.068687 0.000000 13 C 2.950128 3.357459 0.000000 14 H 4.021623 4.308117 1.113062 0.000000 15 H 2.847945 3.355724 1.108809 1.769039 0.000000 16 C 3.283940 3.967947 1.542260 2.173518 2.191793 17 H 4.384366 5.011245 2.173516 2.259847 2.892619 18 H 3.352327 4.240454 2.191775 2.892585 2.317673 19 O 1.406045 2.067572 2.950344 3.936942 2.326150 20 O 2.263648 3.323028 3.507627 4.557906 3.289239 21 C 2.287565 3.255223 3.362671 4.342932 2.705436 22 H 3.027288 3.954946 3.042471 3.847431 2.257850 23 H 2.963156 3.834334 4.438707 5.400949 3.707588 16 17 18 19 20 16 C 0.000000 17 H 1.113060 0.000000 18 H 1.108814 1.769073 0.000000 19 O 3.508352 4.558562 3.290433 0.000000 20 O 2.950532 3.937357 2.326443 2.334826 0.000000 21 C 3.363225 4.343582 2.706457 1.456418 1.456417 22 H 3.043089 3.848178 2.259076 2.083569 2.083568 23 H 4.439219 5.401588 3.708496 2.081329 2.081328 21 22 23 21 C 0.000000 22 H 1.096708 0.000000 23 H 1.098210 1.862701 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): 1.8355499 1.0458463 0.9816895 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17824 -1.07713 -1.06663 -0.97708 -0.95101 Alpha occ. eigenvalues -- -0.94727 -0.88081 -0.80871 -0.79336 -0.76081 Alpha occ. eigenvalues -- -0.65983 -0.64486 -0.62726 -0.59230 -0.57799 Alpha occ. eigenvalues -- -0.57261 -0.55586 -0.53147 -0.51279 -0.50217 Alpha occ. eigenvalues -- -0.49053 -0.48488 -0.47480 -0.46369 -0.43470 Alpha occ. eigenvalues -- -0.42759 -0.42390 -0.40023 -0.31823 -0.31176 Alpha virt. eigenvalues -- 0.01939 0.03440 0.05602 0.07686 0.07854 Alpha virt. eigenvalues -- 0.10519 0.14999 0.15400 0.15767 0.17314 Alpha virt. eigenvalues -- 0.17526 0.17552 0.18291 0.18321 0.20061 Alpha virt. eigenvalues -- 0.20856 0.20968 0.21105 0.21787 0.21927 Alpha virt. eigenvalues -- 0.22262 0.23026 0.23326 0.23817 0.24069 Alpha virt. eigenvalues -- 0.24235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194274 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.194216 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859318 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.101135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866873 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 4.101070 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866869 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.012734 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.810559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.012742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810563 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.257443 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861641 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854585 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257429 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854582 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.410253 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.410240 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797152 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872453 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872911 Mulliken charges: 1 1 C -0.194274 2 H 0.140686 3 C -0.194216 4 H 0.140682 5 C -0.101135 6 H 0.133127 7 C -0.101070 8 H 0.133131 9 C -0.012734 10 H 0.189441 11 C -0.012742 12 H 0.189437 13 C -0.257443 14 H 0.138359 15 H 0.145415 16 C -0.257429 17 H 0.138359 18 H 0.145418 19 O -0.410253 20 O -0.410240 21 C 0.202848 22 H 0.127547 23 H 0.127089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053588 3 C -0.053534 5 C 0.031992 7 C 0.032060 9 C 0.176707 11 C 0.176695 13 C 0.026331 16 C 0.026348 19 O -0.410253 20 O -0.410240 21 C 0.457484 APT charges: 1 1 C -0.194274 2 H 0.140686 3 C -0.194216 4 H 0.140682 5 C -0.101135 6 H 0.133127 7 C -0.101070 8 H 0.133131 9 C -0.012734 10 H 0.189441 11 C -0.012742 12 H 0.189437 13 C -0.257443 14 H 0.138359 15 H 0.145415 16 C -0.257429 17 H 0.138359 18 H 0.145418 19 O -0.410253 20 O -0.410240 21 C 0.202848 22 H 0.127547 23 H 0.127089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053588 3 C -0.053534 5 C 0.031992 7 C 0.032060 9 C 0.176707 11 C 0.176695 13 C 0.026331 16 C 0.026348 19 O -0.410253 20 O -0.410240 21 C 0.457484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2135 Y= -0.0003 Z= 0.3813 Tot= 0.4370 N-N= 3.797532943414D+02 E-N=-6.831699179476D+02 KE=-3.750865186659D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.403 0.006 78.244 -23.417 0.008 49.785 This type of calculation cannot be archived. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 19 minutes 33.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:25:00 2017.