Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12596. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=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=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.5477 3.86926 0. C -6.42817 3.16424 0.79461 C -8.26454 3.88271 0.03096 C -8.26513 5.26459 0.03096 C -6.42941 5.98448 0.79464 C -5.54833 5.28022 0.00001 H -4.9612 3.35217 -0.75897 H -6.54158 2.09381 0.6854 H -8.79156 3.32664 0.79615 H -8.79269 5.82021 0.79611 H -6.54368 7.05482 0.68547 H -4.96227 5.79784 -0.75894 H -8.10098 3.33004 -0.88636 H -8.10201 5.81743 -0.88635 H -6.74363 3.53371 1.76539 H -6.74458 5.6147 1.76541 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 = 200 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 -5.547703 3.869258 0.000000 2 6 0 -6.428165 3.164237 0.794609 3 6 0 -8.264539 3.882708 0.030964 4 6 0 -8.265131 5.264591 0.030957 5 6 0 -6.429410 5.984477 0.794639 6 6 0 -5.548327 5.280219 0.000014 7 1 0 -4.961200 3.352166 -0.758974 8 1 0 -6.541582 2.093809 0.685402 9 1 0 -8.791562 3.326637 0.796150 10 1 0 -8.792686 5.820208 0.796112 11 1 0 -6.543684 7.054821 0.685465 12 1 0 -4.962268 5.797840 -0.758941 13 1 0 -8.100984 3.330036 -0.886356 14 1 0 -8.102005 5.817431 -0.886347 15 1 0 -6.743629 3.533712 1.765391 16 1 0 -6.744576 5.614705 1.765414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.717046 2.114621 0.000000 4 C 3.054886 2.892939 1.381883 0.000000 5 C 2.425492 2.820240 2.892807 2.114549 0.000000 6 C 1.410961 2.425464 3.054800 2.717025 1.379752 7 H 1.089684 2.144976 3.437663 3.898374 3.390931 8 H 2.147042 1.081945 2.568468 3.667803 3.893817 9 H 3.383920 2.368971 1.082810 2.149027 3.555823 10 H 3.869097 3.556001 2.149022 1.082814 2.368979 11 H 3.407294 3.893829 3.667699 2.568401 1.081949 12 H 2.153637 3.390905 3.898291 3.437615 2.144982 13 H 2.756017 2.377279 1.083362 2.147303 3.558927 14 H 3.332484 3.559044 2.147331 1.083369 2.377224 15 H 2.158573 1.085563 2.333067 2.884297 2.654683 16 H 2.756044 2.654689 2.884167 2.333026 1.085571 6 7 8 9 10 6 C 0.000000 7 H 2.153641 0.000000 8 H 3.407275 2.483403 0.000000 9 H 3.868965 4.134094 2.567984 0.000000 10 H 3.383966 4.815580 4.354971 2.493571 0.000000 11 H 2.147042 4.277887 4.961012 4.354832 2.567980 12 H 1.089683 2.445674 4.277874 4.815459 4.134101 13 H 3.332405 3.142445 2.535826 1.818718 3.083846 14 H 2.755994 3.994798 4.332514 3.083884 1.818713 15 H 2.756010 3.095550 1.811221 2.275157 3.219658 16 H 2.158594 3.830411 3.688406 3.219453 2.275199 11 12 13 14 15 11 H 0.000000 12 H 2.483382 0.000000 13 H 4.332416 3.994725 0.000000 14 H 2.535762 3.142382 2.487395 0.000000 15 H 3.688418 3.830375 2.985910 3.753968 0.000000 16 H 1.811238 3.095566 3.753857 2.985891 2.080993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3996356 3.8660895 2.4556625 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473735308 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860287455 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09828 0.18497 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21008 0.21629 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23494 0.23825 0.23973 0.24443 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 1 1 C 1S 0.42091 -0.30397 -0.28775 -0.26953 0.18323 2 1PX -0.08922 -0.01586 0.08304 -0.14984 0.01606 3 1PY 0.06853 -0.06945 0.20471 -0.20404 -0.12118 4 1PZ 0.05899 -0.01157 -0.06467 0.17736 0.00871 5 2 C 1S 0.34940 -0.08913 -0.47055 0.36871 0.04136 6 1PX 0.04149 -0.11786 -0.05601 -0.05839 0.16482 7 1PY 0.09848 -0.03985 0.01114 -0.08499 0.02316 8 1PZ -0.05786 0.03547 0.05755 0.12099 -0.05068 9 3 C 1S 0.27683 0.50624 -0.11947 -0.12817 -0.40899 10 1PX 0.04591 -0.04489 -0.03285 0.05746 0.03682 11 1PY 0.06279 0.14398 0.08515 -0.08316 0.27842 12 1PZ 0.01260 -0.00501 -0.01093 0.06216 0.00317 13 4 C 1S 0.27683 0.50628 0.11931 -0.12815 0.40899 14 1PX 0.04596 -0.04476 0.03281 0.05739 -0.03706 15 1PY -0.06276 -0.14399 0.08522 0.08322 0.27839 16 1PZ 0.01260 -0.00501 0.01094 0.06216 -0.00317 17 5 C 1S 0.34939 -0.08897 0.47059 0.36871 -0.04137 18 1PX 0.04157 -0.11789 0.05604 -0.05846 -0.16484 19 1PY -0.09844 0.03975 0.01118 0.08493 0.02303 20 1PZ -0.05786 0.03545 -0.05756 0.12099 0.05067 21 6 C 1S 0.42090 -0.30387 0.28786 -0.26953 -0.18323 22 1PX -0.08916 -0.01595 -0.08321 -0.15001 -0.01595 23 1PY -0.06861 0.06950 0.20461 0.20390 -0.12119 24 1PZ 0.05899 -0.01155 0.06468 0.17736 -0.00872 25 7 H 1S 0.13876 -0.12362 -0.13516 -0.18300 0.11913 26 8 H 1S 0.12147 -0.01620 -0.22681 0.21652 -0.00737 27 9 H 1S 0.11315 0.21076 -0.07939 -0.01912 -0.28965 28 10 H 1S 0.11315 0.21079 0.07931 -0.01911 0.28965 29 11 H 1S 0.12147 -0.01613 0.22682 0.21651 0.00737 30 12 H 1S 0.13876 -0.12358 0.13521 -0.18300 -0.11912 31 13 H 1S 0.11881 0.19662 -0.08213 -0.05944 -0.27199 32 14 H 1S 0.11881 0.19664 0.08207 -0.05942 0.27200 33 15 H 1S 0.16151 -0.00765 -0.17525 0.23629 -0.03395 34 16 H 1S 0.16150 -0.00759 0.17525 0.23628 0.03393 6 7 8 9 10 O O O O O Eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 1 1 C 1S -0.28057 0.00140 0.02503 -0.01985 -0.01981 2 1PX -0.07054 0.13041 0.20775 0.18627 0.14051 3 1PY 0.16661 -0.29714 0.03817 0.28625 -0.05509 4 1PZ 0.11739 -0.23172 -0.13233 -0.15982 -0.07097 5 2 C 1S 0.23980 0.06006 -0.00922 -0.00424 0.02879 6 1PX -0.14985 0.01555 -0.08316 -0.24077 -0.00990 7 1PY -0.11923 -0.34617 -0.09877 -0.04818 -0.04919 8 1PZ 0.25303 -0.15541 0.15898 0.30668 0.14812 9 3 C 1S -0.14381 0.01036 -0.00318 -0.02072 0.02210 10 1PX 0.03181 -0.00556 -0.20001 0.10977 0.11556 11 1PY 0.09368 -0.09582 -0.04466 -0.19127 0.56125 12 1PZ 0.04972 -0.13623 0.42615 -0.22217 -0.03040 13 4 C 1S 0.14382 0.01034 -0.00318 -0.02072 0.02212 14 1PX -0.03190 -0.00563 -0.20006 0.10961 0.11604 15 1PY 0.09366 0.09580 0.04449 0.19136 -0.56115 16 1PZ -0.04974 -0.13622 0.42615 -0.22216 -0.03036 17 5 C 1S -0.23980 0.06006 -0.00922 -0.00423 0.02881 18 1PX 0.14995 0.01526 -0.08324 -0.24082 -0.00992 19 1PY -0.11909 0.34619 0.09869 0.04798 0.04894 20 1PZ -0.25304 -0.15539 0.15899 0.30668 0.14816 21 6 C 1S 0.28057 0.00139 0.02504 -0.01987 -0.01978 22 1PX 0.07040 0.13015 0.20779 0.18651 0.14040 23 1PY 0.16667 0.29725 -0.03798 -0.28609 0.05521 24 1PZ -0.11739 -0.23170 -0.13233 -0.15982 -0.07089 25 7 H 1S -0.25959 0.24397 0.13832 0.04702 0.10233 26 8 H 1S 0.18736 0.26312 0.05769 0.03516 0.03396 27 9 H 1S -0.07763 -0.02115 0.28208 -0.07444 -0.25528 28 10 H 1S 0.07763 -0.02117 0.28208 -0.07444 -0.25526 29 11 H 1S -0.18736 0.26312 0.05768 0.03517 0.03379 30 12 H 1S 0.25960 0.24396 0.13833 0.04701 0.10227 31 13 H 1S -0.12477 0.11916 -0.24206 0.19900 -0.16984 32 14 H 1S 0.12478 0.11914 -0.24205 0.19900 -0.16986 33 15 H 1S 0.24398 -0.14800 0.10478 0.23676 0.10549 34 16 H 1S -0.24399 -0.14799 0.10478 0.23676 0.10558 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 1 1 C 1S 0.06371 0.02304 0.06558 0.04695 0.02029 2 1PX -0.14265 0.28439 0.25150 0.04246 0.14720 3 1PY 0.00394 -0.18504 -0.02551 0.38688 0.00537 4 1PZ 0.20127 0.27628 -0.20650 0.19859 -0.13752 5 2 C 1S 0.05072 -0.00702 -0.05275 0.00571 -0.01052 6 1PX 0.08740 0.31300 -0.11356 0.07451 -0.10589 7 1PY 0.48466 0.04658 0.01118 -0.32990 0.05684 8 1PZ 0.11788 0.22596 0.29485 -0.03725 0.23683 9 3 C 1S 0.02243 0.01008 -0.00106 0.00358 -0.00035 10 1PX -0.00034 -0.30306 -0.11934 -0.16867 0.15841 11 1PY -0.00342 -0.03447 0.00179 0.10862 0.00095 12 1PZ 0.04554 -0.18963 0.26968 -0.04938 -0.37583 13 4 C 1S -0.02241 0.01009 0.00108 0.00358 0.00034 14 1PX 0.00036 -0.30331 0.11891 -0.16861 -0.15835 15 1PY -0.00369 0.03421 0.00195 -0.10876 0.00084 16 1PZ -0.04556 -0.18915 -0.26996 -0.04931 0.37587 17 5 C 1S -0.05071 -0.00709 0.05273 0.00572 0.01053 18 1PX -0.08777 0.31290 0.11405 0.07431 0.10577 19 1PY 0.48462 -0.04639 0.01116 0.32998 0.05684 20 1PZ -0.11777 0.22641 -0.29449 -0.03733 -0.23685 21 6 C 1S -0.06372 0.02314 -0.06555 0.04694 -0.02030 22 1PX 0.14275 0.28457 -0.25103 0.04272 -0.14728 23 1PY 0.00411 0.18532 -0.02538 -0.38685 0.00533 24 1PZ -0.20126 0.27601 0.20692 0.19867 0.13740 25 7 H 1S -0.12682 0.05441 0.27273 -0.22238 0.16192 26 8 H 1S -0.34737 -0.08509 -0.05379 0.26966 -0.06261 27 9 H 1S 0.03504 0.02488 0.20550 -0.00886 -0.28241 28 10 H 1S -0.03515 0.02526 -0.20546 -0.00880 0.28242 29 11 H 1S 0.34739 -0.08520 0.05362 0.26969 0.06255 30 12 H 1S 0.12686 0.05479 -0.27261 -0.22247 -0.16187 31 13 H 1S -0.02454 0.09193 -0.19966 -0.03128 0.27940 32 14 H 1S 0.02447 0.09157 0.19980 -0.03133 -0.27941 33 15 H 1S 0.18674 0.09114 0.20046 -0.15837 0.18454 34 16 H 1S -0.18669 0.09145 -0.20030 -0.15845 -0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01733 0.03066 0.09828 1 1 C 1S -0.00050 0.00638 -0.00423 -0.01678 -0.05370 2 1PX 0.20715 0.34137 -0.22868 -0.34371 -0.30364 3 1PY -0.03525 -0.02166 0.04727 0.00918 0.00274 4 1PZ 0.25475 0.29619 -0.20890 -0.29269 -0.29858 5 2 C 1S -0.05766 -0.04431 -0.08135 0.01820 -0.04928 6 1PX 0.46815 0.03405 0.47986 0.03022 0.34798 7 1PY -0.16019 -0.03781 -0.14469 0.00642 -0.09820 8 1PZ 0.26417 -0.04320 0.28355 0.02149 0.17983 9 3 C 1S 0.02569 0.07503 0.04542 -0.07008 0.05846 10 1PX -0.21714 0.47782 0.21448 -0.48713 0.34854 11 1PY -0.02303 -0.09967 -0.04207 0.07004 -0.05617 12 1PZ -0.10847 0.18590 0.09093 -0.19682 0.14636 13 4 C 1S -0.02537 0.07513 0.04537 0.07011 -0.05846 14 1PX 0.21921 0.47676 0.21415 0.48717 -0.34851 15 1PY -0.02239 0.10018 0.04223 0.07048 -0.05647 16 1PZ 0.10928 0.18547 0.09082 0.19689 -0.14639 17 5 C 1S 0.05747 -0.04457 -0.08134 -0.01824 0.04929 18 1PX -0.46785 0.03604 0.47973 -0.02997 -0.34792 19 1PY -0.16038 0.03853 0.14506 0.00648 -0.09849 20 1PZ -0.26436 -0.04206 0.28356 -0.02134 -0.17986 21 6 C 1S 0.00053 0.00638 -0.00423 0.01678 0.05370 22 1PX -0.20562 0.34226 -0.22880 0.34358 0.30364 23 1PY -0.03534 0.02211 -0.04748 0.00945 0.00300 24 1PZ -0.25345 0.29730 -0.20903 0.29258 0.29859 25 7 H 1S -0.05383 -0.00651 -0.03361 0.01098 0.00098 26 8 H 1S 0.04140 0.00862 0.00705 0.00185 -0.02135 27 9 H 1S 0.05227 0.00994 0.04855 0.04301 0.00084 28 10 H 1S -0.05223 0.01018 0.04858 -0.04300 -0.00084 29 11 H 1S -0.04136 0.00879 0.00706 -0.00186 0.02135 30 12 H 1S 0.05378 -0.00675 -0.03360 -0.01100 -0.00098 31 13 H 1S 0.07569 0.02331 0.04275 0.03127 -0.00194 32 14 H 1S -0.07558 0.02362 0.04277 -0.03124 0.00193 33 15 H 1S -0.00686 -0.09706 0.01203 0.07279 0.01740 34 16 H 1S 0.00643 -0.09709 0.01206 -0.07279 -0.01739 21 22 23 24 25 V V V V V Eigenvalues -- 0.18497 0.19366 0.20969 0.21008 0.21629 1 1 C 1S 0.14309 0.07208 -0.00632 0.02419 -0.24177 2 1PX 0.05700 -0.29672 0.00664 -0.00122 0.07211 3 1PY 0.56915 -0.06235 -0.03704 -0.01735 0.15069 4 1PZ -0.04744 0.29514 0.00632 0.00467 -0.06962 5 2 C 1S 0.03966 -0.14402 -0.02912 -0.01881 0.14507 6 1PX 0.13015 -0.22012 -0.00104 -0.00926 0.10923 7 1PY 0.22610 -0.08944 0.00195 -0.04019 0.40399 8 1PZ -0.02703 0.31185 -0.00548 -0.01838 0.08014 9 3 C 1S 0.01090 0.00309 0.20558 -0.02465 0.01613 10 1PX 0.00025 0.01142 0.06767 0.17214 0.00060 11 1PY 0.02364 -0.00185 0.62753 0.02222 -0.01615 12 1PZ 0.00051 -0.00451 0.02621 -0.39928 -0.04789 13 4 C 1S -0.01090 0.00309 -0.20551 -0.02524 0.01613 14 1PX -0.00027 0.01143 -0.06874 0.17199 0.00057 15 1PY 0.02364 0.00187 0.62754 -0.02015 0.01619 16 1PZ -0.00050 -0.00450 -0.02499 -0.39939 -0.04790 17 5 C 1S -0.03966 -0.14404 0.02917 -0.01871 0.14526 18 1PX -0.13034 -0.22023 0.00105 -0.00928 0.10973 19 1PY 0.22601 0.08926 0.00185 0.04020 -0.40397 20 1PZ 0.02705 0.31188 0.00552 -0.01836 0.07990 21 6 C 1S -0.14308 0.07214 0.00627 0.02420 -0.24209 22 1PX -0.05751 -0.29680 -0.00661 -0.00125 0.07243 23 1PY 0.56911 0.06206 -0.03709 0.01724 -0.15061 24 1PZ 0.04745 0.29515 -0.00633 0.00465 -0.06975 25 7 H 1S 0.11092 0.31081 -0.01447 -0.02083 0.16602 26 8 H 1S 0.24696 0.04554 0.02655 -0.02834 0.29848 27 9 H 1S 0.00908 0.00535 0.16473 0.41268 0.02825 28 10 H 1S -0.00909 0.00534 -0.16600 0.41218 0.02824 29 11 H 1S -0.24697 0.04555 -0.02649 -0.02844 0.29837 30 12 H 1S -0.11091 0.31079 0.01452 -0.02078 0.16609 31 13 H 1S 0.00330 -0.00743 0.16675 -0.36538 -0.06345 32 14 H 1S -0.00330 -0.00743 -0.16563 -0.36595 -0.06348 33 15 H 1S -0.07517 -0.20583 0.01947 0.03882 -0.28598 34 16 H 1S 0.07517 -0.20584 -0.01956 0.03875 -0.28589 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.22492 0.22901 0.23494 0.23825 1 1 C 1S 0.35189 -0.34070 -0.00645 -0.07422 -0.15160 2 1PX -0.24883 -0.13130 0.05829 -0.04251 0.07888 3 1PY -0.03126 -0.05540 0.03323 0.00432 -0.28461 4 1PZ 0.17401 0.15534 -0.08050 0.07035 -0.10178 5 2 C 1S -0.21320 0.16721 0.39968 -0.00846 -0.18642 6 1PX -0.23195 -0.01906 -0.04574 -0.01069 0.05083 7 1PY -0.03861 0.11565 -0.14252 0.01589 0.36978 8 1PZ 0.34161 0.15083 0.14483 -0.01118 0.00786 9 3 C 1S -0.00711 0.08923 0.09931 -0.47082 -0.02625 10 1PX 0.01917 -0.03859 -0.02250 0.13161 -0.00526 11 1PY -0.00757 0.02370 -0.06803 -0.03071 -0.04014 12 1PZ 0.00282 0.01450 -0.01960 -0.06141 0.02964 13 4 C 1S 0.00710 -0.08926 0.09933 0.47089 0.02624 14 1PX -0.01917 0.03859 -0.02257 -0.13160 0.00529 15 1PY -0.00760 0.02371 0.06801 -0.03076 -0.04015 16 1PZ -0.00278 -0.01451 -0.01962 0.06141 -0.02963 17 5 C 1S 0.21310 -0.16732 0.39968 0.00838 0.18636 18 1PX 0.23189 0.01901 -0.04586 0.01070 -0.05113 19 1PY -0.03808 0.11558 0.14257 0.01587 0.36967 20 1PZ -0.34164 -0.15090 0.14482 0.01116 -0.00785 21 6 C 1S -0.35171 0.34064 -0.00627 0.07423 0.15161 22 1PX 0.24876 0.13135 0.05837 0.04250 -0.07862 23 1PY 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0.01037 0.05692 -0.17358 9 3 C 1S -0.04506 0.10589 -0.35941 0.06471 10 1PX 0.00375 0.16418 0.05189 0.01024 11 1PY 0.03319 0.00517 0.27295 -0.01625 12 1PZ 0.00748 -0.45128 0.04816 0.00152 13 4 C 1S -0.04503 -0.10714 -0.35894 -0.06465 14 1PX 0.00377 -0.16400 0.05266 -0.01024 15 1PY -0.03320 0.00408 -0.27293 -0.01621 16 1PZ 0.00748 0.45139 0.04661 -0.00153 17 5 C 1S 0.09247 -0.00054 0.10187 0.31167 18 1PX 0.12658 -0.00477 -0.04621 -0.02334 19 1PY 0.14319 0.02461 -0.01126 -0.08949 20 1PZ -0.22877 -0.01017 0.05699 0.17356 21 6 C 1S -0.29824 0.01296 0.01758 0.06281 22 1PX -0.06793 -0.01004 0.03857 0.19803 23 1PY -0.24353 -0.02385 0.01502 0.05211 24 1PZ 0.12815 0.01367 -0.02872 -0.26132 25 7 H 1S 0.39636 -0.01068 -0.05127 0.28382 26 8 H 1S -0.19914 0.02472 -0.06183 0.10430 27 9 H 1S 0.04079 0.27234 0.33093 -0.05622 28 10 H 1S 0.04077 -0.27114 0.33179 0.05615 29 11 H 1S -0.19917 -0.02494 -0.06177 -0.10425 30 12 H 1S 0.39638 0.01050 -0.05140 -0.28382 31 13 H 1S 0.04563 -0.42532 0.37500 -0.05638 32 14 H 1S 0.04562 0.42657 0.37347 0.05631 33 15 H 1S 0.17200 -0.01584 -0.12838 0.38432 34 16 H 1S 0.17196 0.01538 -0.12851 -0.38425 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10053 2 1PX 0.05280 1.00958 3 1PY -0.02898 -0.02692 0.99309 4 1PZ -0.03460 -0.00525 0.02303 1.05071 5 2 C 1S 0.29853 -0.36406 -0.23898 0.25170 1.12396 6 1PX 0.33395 0.19631 -0.30658 0.62746 -0.03118 7 1PY 0.25624 -0.34414 -0.06676 0.12786 -0.03049 8 1PZ -0.27029 0.51628 0.18091 0.07684 0.03544 9 3 C 1S -0.00180 0.02101 -0.00429 0.02366 0.01375 10 1PX -0.00221 -0.00766 -0.00050 -0.01323 0.13466 11 1PY 0.00068 -0.02387 0.00598 -0.02095 -0.01937 12 1PZ 0.00571 0.00274 -0.00785 0.00325 0.04806 13 4 C 1S -0.00625 0.03934 -0.00578 0.02949 -0.00426 14 1PX -0.01331 0.21621 -0.02316 0.17263 -0.03243 15 1PY -0.00012 0.02939 -0.00578 0.02469 -0.00093 16 1PZ -0.00548 0.08624 -0.01107 0.06740 -0.01396 17 5 C 1S -0.00276 -0.00708 -0.00747 -0.01580 -0.03376 18 1PX -0.00242 0.00220 -0.02566 -0.02082 0.04139 19 1PY 0.01310 0.01875 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0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 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0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02271 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.11902 14 1PX 0.00000 0.00000 0.00000 1.02282 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10053 22 1PX 0.00000 1.00954 23 1PY 0.00000 0.00000 0.99314 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86257 28 10 H 1S 0.00000 0.00000 0.86257 29 11 H 1S 0.00000 0.00000 0.00000 0.86536 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10053 2 1PX 1.00958 3 1PY 0.99309 4 1PZ 1.05071 5 2 C 1S 1.12396 6 1PX 0.98521 7 1PY 1.08813 8 1PZ 1.07117 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02271 12 1PZ 1.11573 13 4 C 1S 1.11902 14 1PX 1.02282 15 1PY 1.02270 16 1PZ 1.11573 17 5 C 1S 1.12396 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07117 21 6 C 1S 1.10053 22 1PX 1.00954 23 1PY 0.99314 24 1PZ 1.05072 25 7 H 1S 0.86249 26 8 H 1S 0.86535 27 9 H 1S 0.86257 28 10 H 1S 0.86257 29 11 H 1S 0.86536 30 12 H 1S 0.86249 31 13 H 1S 0.85614 32 14 H 1S 0.85614 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268447 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153923 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 H 0.000000 0.856137 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.850799 Mulliken charges: 1 1 C -0.153903 2 C -0.268464 3 C -0.280275 4 C -0.280273 5 C -0.268447 6 C -0.153923 7 H 0.137508 8 H 0.134646 9 H 0.137427 10 H 0.137427 11 H 0.134644 12 H 0.137508 13 H 0.143862 14 H 0.143863 15 H 0.149201 16 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016395 2 C 0.015382 3 C 0.001014 4 C 0.001017 5 C 0.015397 6 C -0.016415 APT charges: 1 1 C -0.153903 2 C -0.268464 3 C -0.280275 4 C -0.280273 5 C -0.268447 6 C -0.153923 7 H 0.137508 8 H 0.134646 9 H 0.137427 10 H 0.137427 11 H 0.134644 12 H 0.137508 13 H 0.143862 14 H 0.143863 15 H 0.149201 16 H 0.149201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016395 2 C 0.015382 3 C 0.001014 4 C 0.001017 5 C 0.015397 6 C -0.016415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0002 Z= 0.1482 Tot= 0.5521 N-N= 1.440473735308D+02 E-N=-2.461448298223D+02 KE=-2.102707330386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075212 2 O -0.952642 -0.971417 3 O -0.926225 -0.941275 4 O -0.805960 -0.818315 5 O -0.751868 -0.777588 6 O -0.656475 -0.680186 7 O -0.619266 -0.613094 8 O -0.588231 -0.586456 9 O -0.530474 -0.499591 10 O -0.512344 -0.489824 11 O -0.501724 -0.505147 12 O -0.462322 -0.453847 13 O -0.461056 -0.480590 14 O -0.440193 -0.447686 15 O -0.429247 -0.457708 16 O -0.327541 -0.360863 17 O -0.325323 -0.354738 18 V 0.017333 -0.260061 19 V 0.030658 -0.254562 20 V 0.098277 -0.218320 21 V 0.184965 -0.168023 22 V 0.193663 -0.188135 23 V 0.209685 -0.151683 24 V 0.210083 -0.237070 25 V 0.216286 -0.211603 26 V 0.218249 -0.178873 27 V 0.224919 -0.243763 28 V 0.229015 -0.244552 29 V 0.234936 -0.245940 30 V 0.238255 -0.188972 31 V 0.239733 -0.207073 32 V 0.244431 -0.201722 33 V 0.244613 -0.228606 34 V 0.249272 -0.209636 Total kinetic energy from orbitals=-2.102707330386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.504 -0.004 60.149 -7.626 -0.003 24.968 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 0.000051541 -0.000020312 -0.000055217 2 6 -0.000109133 -0.000074174 0.000030530 3 6 0.000072737 0.000046089 0.000026309 4 6 0.000078744 -0.000044407 0.000030033 5 6 -0.000101307 0.000067869 0.000025185 6 6 0.000049110 0.000029246 -0.000046788 7 1 -0.000001816 -0.000001208 -0.000000492 8 1 0.000008234 -0.000002129 0.000011484 9 1 -0.000020899 0.000001394 -0.000010481 10 1 -0.000018362 -0.000001331 -0.000009935 11 1 0.000007237 0.000000489 0.000012388 12 1 -0.000001883 0.000001613 -0.000000405 13 1 -0.000005969 0.000054185 0.000006962 14 1 -0.000009328 -0.000059190 0.000007622 15 1 -0.000001046 0.000010837 -0.000011976 16 1 0.000002141 -0.000008971 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109133 RMS 0.000038530 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 0.2613 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 1.235686 -0.699133 -0.282995 2 6 0 0.336311 -1.405147 0.509338 3 6 0 -1.466610 -0.698828 -0.243290 4 6 0 -1.467206 0.697670 -0.243296 5 6 0 0.335068 1.405378 0.509367 6 6 0 1.235067 0.700142 -0.282981 7 1 0 1.825812 -1.224719 -1.033025 8 1 0 0.234996 -2.477249 0.401213 9 1 0 -2.020063 -1.244934 0.511049 10 1 0 -2.021184 1.243300 0.511009 11 1 0 0.232900 2.477406 0.401278 12 1 0 1.824741 1.226261 -1.032992 13 1 0 -1.329260 -1.241546 -1.171350 14 1 0 -1.330275 1.240535 -1.171341 15 1 0 0.051455 -1.044428 1.493632 16 1 0 0.050504 1.044387 1.493655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391087 0.000000 3 C 2.702587 2.077464 0.000000 4 C 3.042739 2.870709 1.396498 0.000000 5 C 2.422377 2.810525 2.870578 2.077389 0.000000 6 C 1.399274 2.422348 3.042655 2.702565 1.391104 7 H 1.089511 2.151755 3.426410 3.893998 3.393921 8 H 2.152026 1.082293 2.544333 3.659644 3.885421 9 H 3.395336 2.361815 1.083315 2.156015 3.545533 10 H 3.874363 3.545710 2.156010 1.083319 2.361821 11 H 3.400619 3.885433 3.659544 2.544267 1.082297 12 H 2.148632 3.393893 3.893916 3.426360 2.151762 13 H 2.768092 2.371835 1.083837 2.154269 3.549790 14 H 3.337009 3.549905 2.154297 1.083845 2.371777 15 H 2.162877 1.086322 2.332565 2.891048 2.655328 16 H 2.756992 2.655331 2.890919 2.332522 1.086331 6 7 8 9 10 6 C 0.000000 7 H 2.148636 0.000000 8 H 3.400599 2.481242 0.000000 9 H 3.874232 4.144313 2.572150 0.000000 10 H 3.395381 4.824369 4.352573 2.488235 0.000000 11 H 2.152026 4.277888 4.954655 4.352437 2.572150 12 H 1.089510 2.450980 4.277875 4.824250 4.144318 13 H 3.336933 3.158147 2.539057 1.818705 3.079538 14 H 2.768066 4.007180 4.329540 3.079578 1.818699 15 H 2.756958 3.092708 1.811088 2.301491 3.239612 16 H 2.162899 3.832059 3.691800 3.239407 2.301532 11 12 13 14 15 11 H 0.000000 12 H 2.481220 0.000000 13 H 4.329447 4.007111 0.000000 14 H 2.538995 3.158080 2.482082 0.000000 15 H 3.691813 3.832023 3.007883 3.772575 0.000000 16 H 1.811105 3.092724 3.772465 3.007862 2.088816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154133 3.9045243 2.4736618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646043713 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 12.815407 -8.644051 -0.529166 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111539583964 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-08 NDo= 51 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 0.002185986 0.005675563 -0.002666425 2 6 -0.015937268 0.003591340 -0.003190172 3 6 0.014086757 -0.008113872 0.005690261 4 6 0.014087229 0.008126694 0.005694729 5 6 -0.015927291 -0.003610289 -0.003195981 6 6 0.002188373 -0.005664755 -0.002658376 7 1 0.000441310 -0.000182658 0.000569128 8 1 -0.000248221 0.000201975 -0.000161964 9 1 -0.000820879 0.000324686 -0.000493516 10 1 -0.000818005 -0.000325389 -0.000493123 11 1 -0.000248838 -0.000203775 -0.000160929 12 1 0.000441041 0.000183447 0.000569190 13 1 -0.000864329 0.000374514 -0.000216062 14 1 -0.000867168 -0.000380261 -0.000215454 15 1 0.001149271 -0.000413489 0.000465964 16 1 0.001152030 0.000416269 0.000462730 ------------------------------------------------------------------- Cartesian Forces: Max 0.015937268 RMS 0.005091500 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 = 0.000020126 at pt 45 Maximum DWI gradient std dev = 0.028034446 at pt 34 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.26125 # 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 1.237975 -0.692998 -0.285822 2 6 0 0.319005 -1.401206 0.505558 3 6 0 -1.451171 -0.707455 -0.236996 4 6 0 -1.451766 0.706308 -0.236997 5 6 0 0.317770 1.401421 0.505583 6 6 0 1.237364 0.694016 -0.285805 7 1 0 1.832194 -1.227524 -1.025712 8 1 0 0.232190 -2.475080 0.399221 9 1 0 -2.032107 -1.241656 0.505498 10 1 0 -2.033198 1.240014 0.505468 11 1 0 0.230086 2.475231 0.399291 12 1 0 1.831121 1.229077 -1.025679 13 1 0 -1.340619 -1.237873 -1.175911 14 1 0 -1.341658 1.236820 -1.175915 15 1 0 0.066142 -1.049362 1.502124 16 1 0 0.065211 1.049338 1.502145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404403 0.000000 3 C 2.689628 2.041127 0.000000 4 C 3.032350 2.851075 1.413763 0.000000 5 C 2.420679 2.802627 2.850953 2.041045 0.000000 6 C 1.387014 2.420660 3.032280 2.689601 1.404411 7 H 1.089152 2.159791 3.416581 3.891808 3.398484 8 H 2.157940 1.082613 2.522493 3.655367 3.878904 9 H 3.408908 2.356520 1.083585 2.163945 3.536634 10 H 3.881140 3.536792 2.163942 1.083587 2.356503 11 H 3.394539 3.878912 3.655267 2.522416 1.082615 12 H 2.143264 3.398466 3.891737 3.416526 2.159791 13 H 2.781779 2.368200 1.084032 2.161886 3.541687 14 H 3.342300 3.541798 2.161890 1.084036 2.368170 15 H 2.167243 1.086682 2.333169 2.900166 2.657583 16 H 2.758249 2.657585 2.900060 2.333132 1.086685 6 7 8 9 10 6 C 0.000000 7 H 2.143268 0.000000 8 H 3.394526 2.479283 0.000000 9 H 3.881034 4.156637 2.580634 0.000000 10 H 3.408930 4.834719 4.352607 2.481670 0.000000 11 H 2.157937 4.278759 4.950311 4.352476 2.580599 12 H 1.089152 2.456601 4.278750 4.834621 4.156620 13 H 3.342227 3.176383 2.546655 1.818050 3.073536 14 H 2.781777 4.021055 4.328539 3.073550 1.818045 15 H 2.758228 3.088792 1.810149 2.330856 3.262176 16 H 2.167248 3.833587 3.696734 3.262009 2.330889 11 12 13 14 15 11 H 0.000000 12 H 2.479264 0.000000 13 H 4.328454 4.020989 0.000000 14 H 2.546628 3.176343 2.474693 0.000000 15 H 3.696738 3.833566 3.030905 3.792152 0.000000 16 H 1.810149 3.088792 3.792054 3.030913 2.098700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4262637 3.9382284 2.4886509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404307327 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000208 -0.000001 0.000157 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.107271368342 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 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 0.004032904 0.010458392 -0.005184747 2 6 -0.032977945 0.007831196 -0.007441946 3 6 0.029557535 -0.016275880 0.012120107 4 6 0.029550610 0.016297169 0.012122926 5 6 -0.032970756 -0.007858132 -0.007444260 6 6 0.004044171 -0.010451542 -0.005184578 7 1 0.001045300 -0.000454074 0.001256714 8 1 -0.000488454 0.000404828 -0.000353936 9 1 -0.001768813 0.000643320 -0.000969693 10 1 -0.001767198 -0.000644790 -0.000969199 11 1 -0.000488100 -0.000405107 -0.000353667 12 1 0.001045003 0.000455224 0.001256673 13 1 -0.001760580 0.000648992 -0.000545888 14 1 -0.001760552 -0.000651684 -0.000545808 15 1 0.002353353 -0.000866844 0.001118729 16 1 0.002353522 0.000868933 0.001118574 ------------------------------------------------------------------- Cartesian Forces: Max 0.032977945 RMS 0.010530944 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 = 0.000013522 at pt 17 Maximum DWI gradient std dev = 0.010467042 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.52249 # 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 1.240070 -0.687648 -0.288551 2 6 0 0.301627 -1.397128 0.501530 3 6 0 -1.435565 -0.715965 -0.230560 4 6 0 -1.436165 0.714829 -0.230560 5 6 0 0.300396 1.397329 0.501553 6 6 0 1.239465 0.688669 -0.288535 7 1 0 1.839134 -1.230589 -1.017683 8 1 0 0.229172 -2.472752 0.397022 9 1 0 -2.043531 -1.237801 0.499809 10 1 0 -2.044612 1.236149 0.499782 11 1 0 0.227072 2.472901 0.397093 12 1 0 1.838059 1.232149 -1.017650 13 1 0 -1.351475 -1.233974 -1.179731 14 1 0 -1.352511 1.232907 -1.179735 15 1 0 0.080619 -1.054655 1.509638 16 1 0 0.079688 1.054644 1.509659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417132 0.000000 3 C 2.676413 2.004439 0.000000 4 C 3.022009 2.831296 1.430795 0.000000 5 C 2.419583 2.794457 2.831177 2.004355 0.000000 6 C 1.376318 2.419564 3.021944 2.676385 1.417140 7 H 1.088712 2.167872 3.407059 3.889961 3.403196 8 H 2.162988 1.083115 2.500302 3.650737 3.872147 9 H 3.421435 2.350565 1.084147 2.171428 3.526742 10 H 3.887364 3.526895 2.171425 1.084150 2.350542 11 H 3.389003 3.872156 3.650641 2.500224 1.083118 12 H 2.138878 3.403179 3.889894 3.407003 2.167872 13 H 2.794419 2.363472 1.084587 2.169316 3.532584 14 H 3.347270 3.532692 2.169317 1.084590 2.363445 15 H 2.170831 1.087389 2.332770 2.908608 2.660219 16 H 2.759643 2.660219 2.908507 2.332733 1.087392 6 7 8 9 10 6 C 0.000000 7 H 2.138881 0.000000 8 H 3.388991 2.477162 0.000000 9 H 3.887266 4.168683 2.588599 0.000000 10 H 3.421452 4.844686 4.351620 2.473950 0.000000 11 H 2.162986 4.279740 4.945653 4.351494 2.588561 12 H 1.088712 2.462739 4.279732 4.844592 4.168663 13 H 3.347201 3.194723 2.553266 1.816539 3.066384 14 H 2.794418 4.035056 4.326637 3.066395 1.816533 15 H 2.759625 3.083939 1.808585 2.359091 3.283931 16 H 2.170834 3.834761 3.701733 3.283772 2.359120 11 12 13 14 15 11 H 0.000000 12 H 2.477144 0.000000 13 H 4.326558 4.034992 0.000000 14 H 2.553244 3.194685 2.466881 0.000000 15 H 3.701737 3.834743 3.052172 3.810451 0.000000 16 H 1.808584 3.083936 3.810356 3.052182 2.109300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4374858 3.9730787 2.5035362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268183683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.100342214923 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.74D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 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 0.004964968 0.012407960 -0.006892395 2 6 -0.046320404 0.011398322 -0.011363322 3 6 0.042011542 -0.021940547 0.017476900 4 6 0.041999625 0.021971263 0.017480191 5 6 -0.046310673 -0.011435145 -0.011365640 6 6 0.004977743 -0.012400733 -0.006892999 7 1 0.001588866 -0.000715506 0.001900381 8 1 -0.000730915 0.000570522 -0.000527665 9 1 -0.002377353 0.000974194 -0.001344257 10 1 -0.002375509 -0.000976424 -0.001344015 11 1 -0.000730136 -0.000570952 -0.000527364 12 1 0.001588328 0.000717067 0.001900322 13 1 -0.002314829 0.000971685 -0.000668179 14 1 -0.002313996 -0.000974359 -0.000668167 15 1 0.003171632 -0.001232279 0.001418149 16 1 0.003171111 0.001234933 0.001418060 ------------------------------------------------------------------- Cartesian Forces: Max 0.046320404 RMS 0.014746858 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 = 0.000021071 at pt 28 Maximum DWI gradient std dev = 0.006487460 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.78373 # 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 1.241809 -0.683305 -0.291077 2 6 0 0.284157 -1.392768 0.497048 3 6 0 -1.419607 -0.724026 -0.223876 4 6 0 -1.420211 0.722902 -0.223875 5 6 0 0.282930 1.392955 0.497071 6 6 0 1.241208 0.684329 -0.291061 7 1 0 1.846524 -1.233985 -1.008895 8 1 0 0.225661 -2.470198 0.394537 9 1 0 -2.053984 -1.233405 0.494061 10 1 0 -2.055058 1.231743 0.494034 11 1 0 0.223564 2.470345 0.394610 12 1 0 1.845447 1.235553 -1.008862 13 1 0 -1.361377 -1.229577 -1.182686 14 1 0 -1.362409 1.228499 -1.182690 15 1 0 0.094364 -1.060063 1.515893 16 1 0 0.093430 1.060062 1.515913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428837 0.000000 3 C 2.662575 1.967170 0.000000 4 C 3.011359 2.810811 1.446928 0.000000 5 C 2.418983 2.785723 2.810695 1.967084 0.000000 6 C 1.367634 2.418965 3.011297 2.662546 1.428845 7 H 1.088206 2.175791 3.397635 3.888087 3.407869 8 H 2.166935 1.083875 2.477591 3.645163 3.864937 9 H 3.432390 2.343568 1.085051 2.178127 3.515529 10 H 3.892703 3.515678 2.178125 1.085055 2.343541 11 H 3.384154 3.864946 3.645071 2.477514 1.083878 12 H 2.135793 3.407852 3.888023 3.397578 2.175791 13 H 2.805344 2.357099 1.085490 2.175995 3.521789 14 H 3.351406 3.521894 2.175994 1.085493 2.357071 15 H 2.173411 1.088467 2.330628 2.915423 2.662865 16 H 2.761036 2.662863 2.915325 2.330590 1.088470 6 7 8 9 10 6 C 0.000000 7 H 2.135796 0.000000 8 H 3.384142 2.474882 0.000000 9 H 3.892610 4.180053 2.595446 0.000000 10 H 3.432405 4.853963 4.349246 2.465149 0.000000 11 H 2.166932 4.280875 4.940543 4.349124 2.595407 12 H 1.088206 2.469538 4.280867 4.853874 4.180030 13 H 3.351339 3.212608 2.558410 1.814166 3.057888 14 H 2.805342 4.048616 4.323190 3.057898 1.814160 15 H 2.761020 3.078128 1.806422 2.385286 3.304025 16 H 2.173413 3.835447 3.706441 3.303871 2.385312 11 12 13 14 15 11 H 0.000000 12 H 2.474864 0.000000 13 H 4.323115 4.048554 0.000000 14 H 2.558392 3.212570 2.458076 0.000000 15 H 3.706447 3.835431 3.070870 3.826494 0.000000 16 H 1.806420 3.078124 3.826401 3.070879 2.120125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501455 4.0103571 2.5188911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345014075 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.915628216148E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.14D-08 Max=6.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.84D-09 NDo= 51 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 0.004785890 0.011837194 -0.007532193 2 6 -0.054839410 0.014215027 -0.014778669 3 6 0.050549874 -0.024456657 0.021355329 4 6 0.050535214 0.024493697 0.021358563 5 6 -0.054826743 -0.014258141 -0.014780941 6 6 0.004797758 -0.011830183 -0.007533002 7 1 0.001978313 -0.000927203 0.002430709 8 1 -0.001002598 0.000718986 -0.000697590 9 1 -0.002532716 0.001266978 -0.001565633 10 1 -0.002530688 -0.001269428 -0.001565450 11 1 -0.001001517 -0.000719587 -0.000697256 12 1 0.001977573 0.000929061 0.002430632 13 1 -0.002447902 0.001258065 -0.000578690 14 1 -0.002446550 -0.001260717 -0.000578552 15 1 0.003502218 -0.001454876 0.001366455 16 1 0.003501285 0.001457783 0.001366287 ------------------------------------------------------------------- Cartesian Forces: Max 0.054839410 RMS 0.017445807 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 = 0.000018800 at pt 45 Maximum DWI gradient std dev = 0.004523397 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04496 # 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 1.243160 -0.679889 -0.293380 2 6 0 0.266646 -1.388121 0.492091 3 6 0 -1.403316 -0.731560 -0.216946 4 6 0 -1.403925 0.730448 -0.216943 5 6 0 0.265423 1.388295 0.492114 6 6 0 1.242563 0.680915 -0.293364 7 1 0 1.854233 -1.237680 -0.999362 8 1 0 0.221514 -2.467403 0.391710 9 1 0 -2.063161 -1.228521 0.488390 10 1 0 -2.064227 1.226850 0.488364 11 1 0 0.219421 2.467547 0.391784 12 1 0 1.853152 1.239255 -0.999330 13 1 0 -1.370049 -1.224711 -1.184688 14 1 0 -1.371076 1.223624 -1.184691 15 1 0 0.107068 -1.065460 1.520769 16 1 0 0.106130 1.065470 1.520788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439492 0.000000 3 C 2.648084 1.929398 0.000000 4 C 3.000325 2.789600 1.462008 0.000000 5 C 2.418751 2.776416 2.789487 1.929312 0.000000 6 C 1.360804 2.418732 3.000267 2.648054 1.439501 7 H 1.087636 2.183461 3.388209 3.886039 3.412413 8 H 2.169865 1.084879 2.454319 3.638510 3.857254 9 H 3.441500 2.335270 1.086216 2.183952 3.502862 10 H 3.896869 3.503007 2.183950 1.086220 2.335240 11 H 3.379918 3.857262 3.638422 2.454244 1.084882 12 H 2.133909 3.412396 3.885978 3.388150 2.183461 13 H 2.814271 2.348842 1.086660 2.181817 3.509164 14 H 3.354405 3.509266 2.181815 1.086663 2.348812 15 H 2.174973 1.089841 2.326457 2.920279 2.665355 16 H 2.762304 2.665351 2.920183 2.326417 1.089845 6 7 8 9 10 6 C 0.000000 7 H 2.133912 0.000000 8 H 3.379907 2.472463 0.000000 9 H 3.896780 4.190402 2.600752 0.000000 10 H 3.441512 4.862260 4.345280 2.455371 0.000000 11 H 2.169862 4.282127 4.934950 4.345162 2.600713 12 H 1.087636 2.476935 4.282119 4.862174 4.190376 13 H 3.354342 3.229629 2.561715 1.810969 3.048137 14 H 2.814268 4.061402 4.317993 3.048147 1.810962 15 H 2.762291 3.071369 1.803695 2.408794 3.321907 16 H 2.174973 3.835561 3.710704 3.321757 2.408816 11 12 13 14 15 11 H 0.000000 12 H 2.472444 0.000000 13 H 4.317922 4.061344 0.000000 14 H 2.561698 3.229590 2.448336 0.000000 15 H 3.710710 3.835547 3.086540 3.839835 0.000000 16 H 1.803692 3.071365 3.839744 3.086547 2.130930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4645986 4.0503676 2.5348702 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671647709 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000062 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.816832206715E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.24D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.86D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.52D-09 Max=5.86D-08 NDo= 51 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 0.003897507 0.010019600 -0.007433591 2 6 -0.059538564 0.016306162 -0.017617766 3 6 0.055867908 -0.024697922 0.023971642 4 6 0.055851976 0.024738594 0.023974569 5 6 -0.059523035 -0.016352393 -0.017619756 6 6 0.003907487 -0.010013376 -0.007434495 7 1 0.002221721 -0.001084732 0.002847327 8 1 -0.001283231 0.000843404 -0.000860419 9 1 -0.002360765 0.001494853 -0.001643620 10 1 -0.002358596 -0.001497210 -0.001643453 11 1 -0.001281935 -0.000844191 -0.000860073 12 1 0.002220828 0.001086770 0.002847230 13 1 -0.002273427 0.001481954 -0.000366372 14 1 -0.002271716 -0.001484376 -0.000366156 15 1 0.003462512 -0.001553929 0.001102573 16 1 0.003461330 0.001556792 0.001102360 ------------------------------------------------------------------- Cartesian Forces: Max 0.059538564 RMS 0.018983310 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 = 0.000013980 at pt 45 Maximum DWI gradient std dev = 0.003299080 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30619 # 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 1.244122 -0.677263 -0.295460 2 6 0 0.249146 -1.383218 0.486670 3 6 0 -1.386742 -0.738536 -0.209784 4 6 0 -1.387355 0.737436 -0.209781 5 6 0 0.247928 1.383377 0.486692 6 6 0 1.243527 0.678290 -0.295444 7 1 0 1.862154 -1.241632 -0.989087 8 1 0 0.216649 -2.464374 0.388495 9 1 0 -2.070866 -1.223223 0.482941 10 1 0 -2.071925 1.221543 0.482916 11 1 0 0.214561 2.464516 0.388570 12 1 0 1.861070 1.243214 -0.989055 13 1 0 -1.377303 -1.219438 -1.185723 14 1 0 -1.378324 1.218343 -1.185726 15 1 0 0.118515 -1.070757 1.524242 16 1 0 0.117573 1.070777 1.524261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449164 0.000000 3 C 2.632972 1.891241 0.000000 4 C 2.988877 2.767734 1.475972 0.000000 5 C 2.418760 2.766595 2.767624 1.891155 0.000000 6 C 1.355553 2.418741 2.988821 2.632941 1.449172 7 H 1.087012 2.190821 3.378719 3.883727 3.416771 8 H 2.171925 1.086091 2.430497 3.630751 3.849131 9 H 3.448641 2.325526 1.087573 2.188889 3.488723 10 H 3.899680 3.488863 2.188886 1.087578 2.325494 11 H 3.376191 3.849139 3.630667 2.430425 1.086094 12 H 2.133057 3.416754 3.883668 3.378660 2.190822 13 H 2.821062 2.338602 1.088031 2.186760 3.494710 14 H 3.356057 3.494808 2.186758 1.088035 2.338571 15 H 2.175579 1.091445 2.320133 2.923020 2.667589 16 H 2.763356 2.667582 2.922925 2.320092 1.091449 6 7 8 9 10 6 C 0.000000 7 H 2.133059 0.000000 8 H 3.376179 2.469922 0.000000 9 H 3.899594 4.199506 2.604247 0.000000 10 H 3.448650 4.869395 4.339640 2.444766 0.000000 11 H 2.171922 4.283460 4.928890 4.339527 2.604208 12 H 1.087012 2.484847 4.283453 4.869313 4.199478 13 H 3.355997 3.245495 2.562950 1.807065 3.037309 14 H 2.821057 4.073186 4.310976 3.037319 1.807058 15 H 2.763345 3.063707 1.800478 2.429186 3.337219 16 H 2.175579 3.835064 3.714441 3.337071 2.429204 11 12 13 14 15 11 H 0.000000 12 H 2.469903 0.000000 13 H 4.310910 4.073130 0.000000 14 H 2.562935 3.245454 2.437781 0.000000 15 H 3.714448 3.835052 3.098950 3.850251 0.000000 16 H 1.800475 3.063702 3.850162 3.098953 2.141533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4810230 4.0932075 2.5515391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265215009 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.712386219099E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.23D-08 NDo= 51 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 0.002693008 0.007919749 -0.006936840 2 6 -0.061483783 0.017685778 -0.019827774 3 6 0.058709505 -0.023586755 0.025579099 4 6 0.058693100 0.023628985 0.025581518 5 6 -0.061465617 -0.017732815 -0.019829256 6 6 0.002700983 -0.007914577 -0.006937805 7 1 0.002349296 -0.001191719 0.003167408 8 1 -0.001547176 0.000935279 -0.001009892 9 1 -0.001997846 0.001652249 -0.001608481 10 1 -0.001995603 -0.001654338 -0.001608314 11 1 -0.001545736 -0.000936242 -0.001009552 12 1 0.002348301 0.001193841 0.003167288 13 1 -0.001916511 0.001639742 -0.000108798 14 1 -0.001914577 -0.001641808 -0.000108548 15 1 0.003186978 -0.001564340 0.000745082 16 1 0.003185677 0.001566970 0.000744865 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483783 RMS 0.019697330 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 = 0.000010173 at pt 45 Maximum DWI gradient std dev = 0.002472760 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56742 # 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 1.244708 -0.675270 -0.297329 2 6 0 0.231708 -1.378104 0.480809 3 6 0 -1.369943 -0.744956 -0.202415 4 6 0 -1.370561 0.743868 -0.202411 5 6 0 0.230495 1.378250 0.480831 6 6 0 1.244115 0.676299 -0.297314 7 1 0 1.870213 -1.245802 -0.978057 8 1 0 0.211039 -2.461143 0.384861 9 1 0 -2.077019 -1.217587 0.477836 10 1 0 -2.078070 1.215902 0.477812 11 1 0 0.208957 2.461281 0.384937 12 1 0 1.869125 1.247391 -0.978025 13 1 0 -1.383053 -1.213817 -1.185843 14 1 0 -1.384068 1.212716 -1.185845 15 1 0 0.128587 -1.075901 1.526367 16 1 0 0.127641 1.075929 1.526385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457959 0.000000 3 C 2.617300 1.852823 0.000000 4 C 2.977010 2.745326 1.488824 0.000000 5 C 2.418906 2.756354 2.745220 1.852739 0.000000 6 C 1.351569 2.418887 2.976956 2.617269 1.457968 7 H 1.086348 2.197838 3.369135 3.881111 3.420917 8 H 2.173291 1.087478 2.406178 3.621939 3.840642 9 H 3.453818 2.314302 1.089073 2.192972 3.473184 10 H 3.901055 3.473319 2.192970 1.089077 2.314269 11 H 3.372866 3.840649 3.621859 2.406109 1.087481 12 H 2.133042 3.420900 3.881054 3.369077 2.197838 13 H 2.825707 2.326408 1.089556 2.190850 3.478527 14 H 3.356249 3.478622 2.190848 1.089561 2.326375 15 H 2.175339 1.093230 2.311667 2.923641 2.669530 16 H 2.764140 2.669520 2.923548 2.311625 1.093234 6 7 8 9 10 6 C 0.000000 7 H 2.133045 0.000000 8 H 3.372855 2.467277 0.000000 9 H 3.900973 4.207263 2.605818 0.000000 10 H 3.453825 4.875292 4.332358 2.433489 0.000000 11 H 2.173288 4.284856 4.922425 4.332250 2.605780 12 H 1.086348 2.493193 4.284849 4.875213 4.207233 13 H 3.356193 3.260052 2.562043 1.802618 3.025612 14 H 2.825699 4.083849 4.302176 3.025622 1.802610 15 H 2.764131 3.055203 1.796867 2.446261 3.349801 16 H 2.175338 3.833956 3.717649 3.349657 2.446275 11 12 13 14 15 11 H 0.000000 12 H 2.467257 0.000000 13 H 4.302115 4.083797 0.000000 14 H 2.562030 3.260009 2.426533 0.000000 15 H 3.717658 3.833945 3.108080 3.857718 0.000000 16 H 1.796863 3.055198 3.857631 3.108081 2.151831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4994549 4.1388328 2.5688970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9127344882 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.606080846891E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 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 0.001417284 0.006007130 -0.006254240 2 6 -0.061364566 0.018370617 -0.021376478 3 6 0.059565014 -0.021715356 0.026342469 4 6 0.059548512 0.021757475 0.026344205 5 6 -0.061344080 -0.018416714 -0.021377251 6 6 0.001423533 -0.006003073 -0.006255246 7 1 0.002388304 -0.001253439 0.003405921 8 1 -0.001773484 0.000989495 -0.001141500 9 1 -0.001545145 0.001742463 -0.001490289 10 1 -0.001542904 -0.001744200 -0.001490112 11 1 -0.001771957 -0.000990606 -0.001141170 12 1 0.002387258 0.001255570 0.003405772 13 1 -0.001472745 0.001736445 0.000143558 14 1 -0.001470702 -0.001738105 0.000143801 15 1 0.002778497 -0.001517140 0.000370374 16 1 0.002777182 0.001519438 0.000370188 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364566 RMS 0.019788055 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= -0.0038713054 Current lowest Hessian eigenvalue = 0.0003247504 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007926 at pt 45 Maximum DWI gradient std dev = 0.001965347 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82866 # 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 1.244939 -0.673764 -0.299009 2 6 0 0.214371 -1.372836 0.474542 3 6 0 -1.352975 -0.750839 -0.194861 4 6 0 -1.353597 0.749763 -0.194856 5 6 0 0.213164 1.372970 0.474564 6 6 0 1.244347 0.674794 -0.298993 7 1 0 1.878370 -1.250158 -0.966230 8 1 0 0.204689 -2.457757 0.380776 9 1 0 -2.081625 -1.211682 0.473172 10 1 0 -2.082669 1.209991 0.473148 11 1 0 0.202612 2.457891 0.380854 12 1 0 1.877279 1.251754 -0.966199 13 1 0 -1.387299 -1.207893 -1.185135 14 1 0 -1.388306 1.206787 -1.185136 15 1 0 0.137254 -1.080883 1.527246 16 1 0 0.136303 1.080918 1.527263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465999 0.000000 3 C 2.601142 1.814263 0.000000 4 C 2.964737 2.722507 1.500602 0.000000 5 C 2.419110 2.745806 2.722404 1.814181 0.000000 6 C 1.348559 2.419090 2.964685 2.601111 1.466008 7 H 1.085656 2.204489 3.359452 3.878185 3.424850 8 H 2.174133 1.089008 2.381437 3.612173 3.831883 9 H 3.457115 2.301645 1.090676 2.196259 3.456369 10 H 3.900991 3.456499 2.196257 1.090681 2.301611 11 H 3.369855 3.831890 3.612097 2.381372 1.089012 12 H 2.133687 3.424832 3.878129 3.359394 2.204489 13 H 2.828283 2.312376 1.091201 2.194129 3.460771 14 H 3.354947 3.460861 2.194127 1.091206 2.312343 15 H 2.174377 1.095156 2.301165 2.922249 2.671197 16 H 2.764643 2.671184 2.922156 2.301122 1.095161 6 7 8 9 10 6 C 0.000000 7 H 2.133690 0.000000 8 H 3.369844 2.464534 0.000000 9 H 3.900913 4.213659 2.605470 0.000000 10 H 3.457119 4.879956 4.323530 2.421673 0.000000 11 H 2.174129 4.286307 4.915648 4.323427 2.605433 12 H 1.085656 2.501913 4.286300 4.879880 4.213627 13 H 3.354895 3.273270 2.559036 1.797801 3.013238 14 H 2.828273 4.093369 4.291689 3.013249 1.797792 15 H 2.764635 3.045909 1.792964 2.460001 3.359655 16 H 2.174376 3.832261 3.720394 3.359513 2.460011 11 12 13 14 15 11 H 0.000000 12 H 2.464514 0.000000 13 H 4.291632 4.093320 0.000000 14 H 2.559024 3.273225 2.414680 0.000000 15 H 3.720404 3.832252 3.114065 3.862354 0.000000 16 H 1.792960 3.045905 3.862269 3.114062 2.161801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5198305 4.1871213 2.5868981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1249807608 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000162 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.500863993475E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.54D-08 NDo= 51 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 0.000204817 0.004437170 -0.005497836 2 6 -0.059553323 0.018372749 -0.022237423 3 6 0.058700860 -0.019405727 0.026345374 4 6 0.058684447 0.019446317 0.026346294 5 6 -0.059530903 -0.018416496 -0.022237315 6 6 0.000209762 -0.004434174 -0.005498871 7 1 0.002359278 -0.001274870 0.003571592 8 1 -0.001946652 0.001002943 -0.001252281 9 1 -0.001071816 0.001771707 -0.001314476 10 1 -0.001069648 -0.001773077 -0.001314291 11 1 -0.001945089 -0.001004155 -0.001251965 12 1 0.002358226 0.001276951 0.003571413 13 1 -0.001009788 0.001779453 0.000360795 14 1 -0.001007732 -0.001780714 0.000361003 15 1 0.002309406 -0.001436540 0.000024057 16 1 0.002308154 0.001438464 0.000023931 ------------------------------------------------------------------- Cartesian Forces: Max 0.059553323 RMS 0.019352450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006790 at pt 67 Maximum DWI gradient std dev = 0.001659449 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08991 # 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 1.244836 -0.672622 -0.300519 2 6 0 0.197172 -1.367476 0.467900 3 6 0 -1.335889 -0.756207 -0.187141 4 6 0 -1.336517 0.755142 -0.187136 5 6 0 0.195972 1.367597 0.467921 6 6 0 1.244245 0.673653 -0.300504 7 1 0 1.886627 -1.254686 -0.953523 8 1 0 0.197611 -2.454269 0.376194 9 1 0 -2.084746 -1.205550 0.469018 10 1 0 -2.085783 1.203854 0.468995 11 1 0 0.195539 2.454399 0.376272 12 1 0 1.885533 1.256290 -0.953493 13 1 0 -1.390097 -1.201681 -1.183704 14 1 0 -1.391097 1.200572 -1.183704 15 1 0 0.144547 -1.085735 1.526999 16 1 0 0.143592 1.085776 1.527016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473394 0.000000 3 C 2.584566 1.775670 0.000000 4 C 2.952075 2.699404 1.511350 0.000000 5 C 2.419320 2.735074 2.699306 1.775591 0.000000 6 C 1.346275 2.419301 2.952024 2.584536 1.473402 7 H 1.084947 2.210752 3.349692 3.874973 3.428585 8 H 2.174600 1.090655 2.356350 3.601557 3.822968 9 H 3.458658 2.287656 1.092355 2.198795 3.438425 10 H 3.899530 3.438549 2.198794 1.092360 2.287623 11 H 3.367095 3.822974 3.601486 2.356289 1.090659 12 H 2.134846 3.428567 3.874919 3.349635 2.210751 13 H 2.828920 2.296672 1.092943 2.196629 3.441609 14 H 3.352165 3.441695 2.196627 1.092947 2.296639 15 H 2.172814 1.097196 2.288789 2.919013 2.672663 16 H 2.764885 2.672648 2.918921 2.288746 1.097200 6 7 8 9 10 6 C 0.000000 7 H 2.134849 0.000000 8 H 3.367085 2.461691 0.000000 9 H 3.899456 4.218750 2.603281 0.000000 10 H 3.458660 4.883444 4.313278 2.409405 0.000000 11 H 2.174596 4.287826 4.908669 4.313181 2.603246 12 H 1.084947 2.510977 4.287819 4.883371 4.218716 13 H 3.352116 3.285227 2.554031 1.792775 3.000332 14 H 2.828907 4.101799 4.279619 3.000343 1.792766 15 H 2.764878 3.035849 1.788870 2.470511 3.366892 16 H 2.172813 3.830015 3.722799 3.366753 2.470519 11 12 13 14 15 11 H 0.000000 12 H 2.461670 0.000000 13 H 4.279567 4.101752 0.000000 14 H 2.554021 3.285180 2.402253 0.000000 15 H 3.722811 3.830007 3.117128 3.864364 0.000000 16 H 1.788865 3.035845 3.864281 3.117122 2.171511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5420317 4.2379260 2.6054707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619626484 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.399321193560E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.94D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 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 -0.000870176 0.003214765 -0.004720650 2 6 -0.056211710 0.017689143 -0.022376469 3 6 0.056222039 -0.016812611 0.025612524 4 6 0.056205874 0.016850375 0.025612545 5 6 -0.056187858 -0.017729295 -0.022375356 6 6 -0.000866127 -0.003212712 -0.004721701 7 1 0.002276660 -0.001259376 0.003667169 8 1 -0.002055116 0.000973369 -0.001340161 9 1 -0.000624333 0.001746229 -0.001101422 10 1 -0.000622305 -0.001747261 -0.001101234 11 1 -0.002053569 -0.000974630 -0.001339861 12 1 0.002275648 0.001261358 0.003666957 13 1 -0.000574780 0.001775394 0.000526126 14 1 -0.000572793 -0.001776301 0.000526279 15 1 0.001829838 -0.001340801 -0.000267350 16 1 0.001828709 0.001342352 -0.000267397 ------------------------------------------------------------------- Cartesian Forces: Max 0.056222039 RMS 0.018423499 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488235 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.35116 # 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 1.244413 -0.671747 -0.301880 2 6 0 0.180147 -1.362094 0.460902 3 6 0 -1.318732 -0.761071 -0.179268 4 6 0 -1.319364 0.760018 -0.179264 5 6 0 0.178955 1.362203 0.460924 6 6 0 1.243824 0.672778 -0.301865 7 1 0 1.895033 -1.259390 -0.939779 8 1 0 0.189805 -2.450745 0.371031 9 1 0 -2.086474 -1.199206 0.465431 10 1 0 -2.087504 1.197507 0.465408 11 1 0 0.187739 2.450870 0.371111 12 1 0 1.893935 1.261001 -0.939749 13 1 0 -1.391544 -1.195160 -1.181655 14 1 0 -1.392537 1.194047 -1.181654 15 1 0 0.150547 -1.090540 1.525748 16 1 0 0.149588 1.090586 1.525765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480229 0.000000 3 C 2.567630 1.737148 0.000000 4 C 2.939037 2.676136 1.521089 0.000000 5 C 2.419509 2.724297 2.676043 1.737075 0.000000 6 C 1.344524 2.419489 2.938987 2.567601 1.480237 7 H 1.084226 2.216594 3.339907 3.871529 3.432149 8 H 2.174820 1.092397 2.330989 3.590183 3.814023 9 H 3.458582 2.272471 1.094088 2.200601 3.419504 10 H 3.896730 3.419622 2.200601 1.094092 2.272439 11 H 3.364553 3.814029 3.590117 2.330934 1.092401 12 H 2.136415 3.432130 3.871477 3.339852 2.216593 13 H 2.827761 2.279489 1.094766 2.198344 3.421204 14 H 3.347939 3.421283 2.198343 1.094770 2.279458 15 H 2.170750 1.099325 2.274733 2.914150 2.674061 16 H 2.764913 2.674043 2.914059 2.274692 1.099329 6 7 8 9 10 6 C 0.000000 7 H 2.136417 0.000000 8 H 3.364542 2.458730 0.000000 9 H 3.896659 4.222634 2.599367 0.000000 10 H 3.458582 4.885846 4.301719 2.396713 0.000000 11 H 2.174816 4.289443 4.901616 4.301628 2.599334 12 H 1.084226 2.520391 4.289436 4.885776 4.222600 13 H 3.347893 3.296092 2.547154 1.787690 2.986976 14 H 2.827747 4.109255 4.266046 2.986988 1.787681 15 H 2.764908 3.024991 1.784677 2.477972 3.371698 16 H 2.170749 3.827254 3.725058 3.371562 2.477977 11 12 13 14 15 11 H 0.000000 12 H 2.458709 0.000000 13 H 4.265999 4.109211 0.000000 14 H 2.547147 3.296043 2.389207 0.000000 15 H 3.725071 3.827248 3.117535 3.863997 0.000000 16 H 1.784673 3.024987 3.863916 3.117527 2.181126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5659155 4.2911073 2.6245267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222291192 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.303970566622E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.89D-06 Max=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 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 -0.001760718 0.002287254 -0.003942690 2 6 -0.051366272 0.016296778 -0.021745564 3 6 0.052118806 -0.013995706 0.024126807 4 6 0.052103161 0.014029409 0.024125921 5 6 -0.051341681 -0.016332174 -0.021743396 6 6 -0.001757198 -0.002285984 -0.003943737 7 1 0.002150058 -0.001207952 0.003689631 8 1 -0.002089356 0.000898561 -0.001403386 9 1 -0.000234477 0.001670449 -0.000866885 10 1 -0.000232646 -0.001671199 -0.000866701 11 1 -0.002087876 -0.000899810 -0.001403106 12 1 0.002149130 0.001209794 0.003689388 13 1 -0.000200820 0.001728348 0.000630441 14 1 -0.000198966 -0.001728974 0.000630525 15 1 0.001374911 -0.001243666 -0.000488646 16 1 0.001373944 0.001244874 -0.000488601 ------------------------------------------------------------------- Cartesian Forces: Max 0.052118806 RMS 0.016994619 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001430882 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61242 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243674 -0.671065 -0.303107 2 6 0 0.163339 -1.356775 0.453553 3 6 0 -1.301547 -0.765417 -0.171248 4 6 0 -1.302185 0.764374 -0.171244 5 6 0 0.162156 1.356872 0.453576 6 6 0 1.243086 0.672096 -0.303093 7 1 0 1.903704 -1.264294 -0.924727 8 1 0 0.181235 -2.447264 0.365136 9 1 0 -2.086912 -1.192629 0.462465 10 1 0 -2.087935 1.190927 0.462443 11 1 0 0.179175 2.447384 0.365217 12 1 0 1.902602 1.265912 -0.924699 13 1 0 -1.391757 -1.188255 -1.179087 14 1 0 -1.392742 1.187140 -1.179087 15 1 0 0.155369 -1.095451 1.523600 16 1 0 0.154406 1.095502 1.523617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486558 0.000000 3 C 2.550380 1.698815 0.000000 4 C 2.925623 2.652811 1.529791 0.000000 5 C 2.419665 2.713647 2.652724 1.698749 0.000000 6 C 1.343161 2.419645 2.925574 2.550354 1.486565 7 H 1.083500 2.221954 3.330202 3.867940 3.435582 8 H 2.174904 1.094215 2.305420 3.578108 3.805213 9 H 3.457012 2.256248 1.095856 2.201646 3.399756 10 H 3.892646 3.399867 2.201647 1.095860 2.256219 11 H 3.362222 3.805217 3.578047 2.305372 1.094218 12 H 2.138327 3.435564 3.867888 3.330149 2.221952 13 H 2.824946 2.261026 1.096663 2.199212 3.399693 14 H 3.342298 3.399766 2.199213 1.096667 2.260997 15 H 2.168264 1.101523 2.259211 2.907904 2.675609 16 H 2.764811 2.675589 2.907814 2.259172 1.101527 6 7 8 9 10 6 C 0.000000 7 H 2.138329 0.000000 8 H 3.362211 2.455619 0.000000 9 H 3.892578 4.225454 2.593854 0.000000 10 H 3.457012 4.887283 4.288943 2.383556 0.000000 11 H 2.174901 4.291213 4.894649 4.288858 2.593824 12 H 1.083500 2.530206 4.291207 4.887215 4.225419 13 H 3.342255 3.306137 2.538510 1.782682 2.973179 14 H 2.824930 4.115919 4.250991 2.973191 1.782673 15 H 2.764807 3.013219 1.780479 2.482595 3.374313 16 H 2.168263 3.824012 3.727464 3.374181 2.482597 11 12 13 14 15 11 H 0.000000 12 H 2.455598 0.000000 13 H 4.250950 4.115878 0.000000 14 H 2.538506 3.306088 2.375396 0.000000 15 H 3.727479 3.824006 3.115562 3.861526 0.000000 16 H 1.780475 3.013217 3.861447 3.115553 2.190953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5913272 4.3465528 2.6439594 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043334059 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.217440521308E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 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 -0.002425766 0.001588235 -0.003164325 2 6 -0.044959455 0.014152955 -0.020282314 3 6 0.046299411 -0.010967401 0.021841535 4 6 0.046284800 0.010995836 0.021839851 5 6 -0.044935120 -0.014182497 -0.020279166 6 6 -0.002422484 -0.001587554 -0.003165336 7 1 0.001984808 -0.001118155 0.003629287 8 1 -0.002039713 0.000775976 -0.001439971 9 1 0.000075004 0.001545592 -0.000622909 10 1 0.000076590 -0.001546134 -0.000622737 11 1 -0.002038357 -0.000777154 -0.001439714 12 1 0.001984015 0.001119818 0.003629014 13 1 0.000087804 0.001638311 0.000668996 14 1 0.000089474 -0.001638743 0.000669010 15 1 0.000969888 -0.001155734 -0.000630680 16 1 0.000969100 0.001156649 -0.000630541 ------------------------------------------------------------------- Cartesian Forces: Max 0.046299411 RMS 0.015034778 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87367 # 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 1.242604 -0.670523 -0.304207 2 6 0 0.146819 -1.351648 0.445827 3 6 0 -1.284394 -0.769185 -0.163068 4 6 0 -1.285037 0.768152 -0.163065 5 6 0 0.145645 1.351735 0.445852 6 6 0 1.242017 0.671554 -0.304193 7 1 0 1.912874 -1.269447 -0.907889 8 1 0 0.171799 -2.443942 0.358219 9 1 0 -2.086158 -1.185750 0.460203 10 1 0 -2.087173 1.184046 0.460182 11 1 0 0.169745 2.444057 0.358301 12 1 0 1.911769 1.271073 -0.907862 13 1 0 -1.390864 -1.180824 -1.176089 14 1 0 -1.391842 1.179707 -1.176088 15 1 0 0.159160 -1.100748 1.520629 16 1 0 0.158194 1.100803 1.520647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492390 0.000000 3 C 2.532858 1.660839 0.000000 4 C 2.911816 2.629546 1.537337 0.000000 5 C 2.419800 2.703383 2.629467 1.660783 0.000000 6 C 1.342077 2.419780 2.911769 2.532835 1.492396 7 H 1.082777 2.226715 3.320775 3.864352 3.438941 8 H 2.174959 1.096087 2.279704 3.565341 3.796779 9 H 3.454047 2.239177 1.097643 2.201815 3.379346 10 H 3.887304 3.379448 2.201818 1.097646 2.239152 11 H 3.360141 3.796783 3.565286 2.279664 1.096090 12 H 2.140555 3.438923 3.864301 3.320726 2.226711 13 H 2.820592 2.241486 1.098633 2.199074 3.377189 14 H 3.335241 3.377254 2.199076 1.098636 2.241462 15 H 2.165404 1.103767 2.242458 2.900572 2.677687 16 H 2.764712 2.677664 2.900485 2.242423 1.103771 6 7 8 9 10 6 C 0.000000 7 H 2.140557 0.000000 8 H 3.360130 2.452307 0.000000 9 H 3.887240 4.227404 2.586855 0.000000 10 H 3.454045 4.887907 4.275003 2.369796 0.000000 11 H 2.174956 4.293233 4.887999 4.274925 2.586829 12 H 1.082777 2.540521 4.293226 4.887842 4.227370 13 H 3.335202 3.315792 2.528138 1.777895 2.958858 14 H 2.820574 4.122068 4.234372 2.958870 1.777887 15 H 2.764709 3.000279 1.776380 2.484589 3.375033 16 H 2.165403 3.820311 3.730502 3.374905 2.484591 11 12 13 14 15 11 H 0.000000 12 H 2.452286 0.000000 13 H 4.234337 4.122030 0.000000 14 H 2.528138 3.315741 2.360532 0.000000 15 H 3.730518 3.820307 3.111475 3.857249 0.000000 16 H 1.776376 3.000279 3.857174 3.111466 2.201552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180868 4.4041809 2.6636187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067480878 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.142568243046E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 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 -0.002812842 0.001054923 -0.002370973 2 6 -0.036895544 0.011202328 -0.017915259 3 6 0.038621283 -0.007733698 0.018692774 4 6 0.038608604 0.007755719 0.018690582 5 6 -0.036872928 -0.011225014 -0.017911399 6 6 -0.002809582 -0.001054594 -0.002371902 7 1 0.001781546 -0.000982319 0.003466627 8 1 -0.001893666 0.000602928 -0.001446922 9 1 0.000286260 0.001368055 -0.000379047 10 1 0.000287565 -0.001368473 -0.000378893 11 1 -0.001892503 -0.000603975 -0.001446697 12 1 0.001780942 0.000983769 0.003466333 13 1 0.000271089 0.001499199 0.000639815 14 1 0.000272535 -0.001499534 0.000639768 15 1 0.000633925 -0.001085696 -0.000687513 16 1 0.000633316 0.001086382 -0.000687293 ------------------------------------------------------------------- Cartesian Forces: Max 0.038621283 RMS 0.012502122 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001814837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.13492 # 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 1.241162 -0.670083 -0.305162 2 6 0 0.130720 -1.346956 0.437635 3 6 0 -1.267384 -0.772222 -0.154692 4 6 0 -1.268034 0.771198 -0.154691 5 6 0 0.129557 1.347034 0.437662 6 6 0 1.240577 0.671114 -0.305149 7 1 0 1.923018 -1.274926 -0.888362 8 1 0 0.161270 -2.440988 0.349668 9 1 0 -2.084290 -1.178439 0.458818 10 1 0 -2.085298 1.176732 0.458797 11 1 0 0.159222 2.441097 0.349751 12 1 0 1.921909 1.276559 -0.888337 13 1 0 -1.389029 -1.172599 -1.172729 14 1 0 -1.389999 1.171480 -1.172729 15 1 0 0.162122 -1.107002 1.516863 16 1 0 0.161153 1.107061 1.516882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497660 0.000000 3 C 2.515130 1.623536 0.000000 4 C 2.897584 2.606519 1.543420 0.000000 5 C 2.419961 2.693991 2.606449 1.623493 0.000000 6 C 1.341197 2.419942 2.897538 2.515110 1.497665 7 H 1.082075 2.230648 3.312046 3.861050 3.442313 8 H 2.175103 1.097987 2.253933 3.551820 3.789177 9 H 3.449742 2.221512 1.099428 2.200853 3.358509 10 H 3.880682 3.358600 2.200858 1.099430 2.221494 11 H 3.358414 3.789180 3.551772 2.253903 1.097989 12 H 2.143111 3.442295 3.861002 3.312003 2.230643 13 H 2.814799 2.221106 1.100681 2.197587 3.353806 14 H 3.326715 3.353861 2.197592 1.100683 2.221088 15 H 2.162175 1.106027 2.224784 2.892589 2.681050 16 H 2.764869 2.681026 2.892505 2.224755 1.106030 6 7 8 9 10 6 C 0.000000 7 H 2.143113 0.000000 8 H 3.358402 2.448709 0.000000 9 H 3.880623 4.228797 2.578465 0.000000 10 H 3.449741 4.887951 4.259915 2.355172 0.000000 11 H 2.175100 4.295663 4.882085 4.259845 2.578445 12 H 1.082075 2.551485 4.295656 4.887891 4.228765 13 H 3.326680 3.325807 2.515935 1.773519 2.943812 14 H 2.814781 4.128178 4.215928 2.943825 1.773512 15 H 2.764867 2.985642 1.772530 2.484136 3.374292 16 H 2.162175 3.816180 3.735109 3.374170 2.484138 11 12 13 14 15 11 H 0.000000 12 H 2.448689 0.000000 13 H 4.215901 4.128143 0.000000 14 H 2.515941 3.325757 2.344079 0.000000 15 H 3.735126 3.816176 3.105524 3.851554 0.000000 16 H 1.772527 2.985644 3.851483 3.105517 2.214063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6459016 4.4639015 2.6832155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5271129038 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000263 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.823942870957E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 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 -0.002833944 0.000632572 -0.001530200 2 6 -0.027117180 0.007401406 -0.014583438 3 6 0.028947573 -0.004356113 0.014622966 4 6 0.028938223 0.004370734 0.014620803 5 6 -0.027098392 -0.007416468 -0.014579420 6 6 -0.002830590 -0.000632297 -0.001530985 7 1 0.001533006 -0.000783583 0.003164471 8 1 -0.001631605 0.000378192 -0.001418682 9 1 0.000383459 0.001126851 -0.000144341 10 1 0.000384462 -0.001127226 -0.000144212 11 1 -0.001630723 -0.000379048 -0.001418508 12 1 0.001532655 0.000784784 0.003164175 13 1 0.000328491 0.001295117 0.000544153 14 1 0.000329685 -0.001295450 0.000544071 15 1 0.000382671 -0.001041372 -0.000655559 16 1 0.000382210 0.001041902 -0.000655293 ------------------------------------------------------------------- Cartesian Forces: Max 0.028947573 RMS 0.009368860 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002629362 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 3.39611 # 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 1.239271 -0.669723 -0.305867 2 6 0 0.115403 -1.343305 0.428723 3 6 0 -1.250854 -0.774164 -0.146033 4 6 0 -1.251508 0.773148 -0.146033 5 6 0 0.114251 1.343375 0.428753 6 6 0 1.238689 0.670755 -0.305854 7 1 0 1.935244 -1.280776 -0.864238 8 1 0 0.149186 -2.438906 0.337944 9 1 0 -2.081359 -1.170485 0.458765 10 1 0 -2.082361 1.168774 0.458745 11 1 0 0.147144 2.439009 0.338028 12 1 0 1.934134 1.282419 -0.864215 13 1 0 -1.386591 -1.163080 -1.169033 14 1 0 -1.387553 1.161958 -1.169033 15 1 0 0.164612 -1.115658 1.512209 16 1 0 0.163640 1.115720 1.512231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502138 0.000000 3 C 2.497434 1.587741 0.000000 4 C 2.882950 2.584214 1.547312 0.000000 5 C 2.420310 2.686681 2.584156 1.587713 0.000000 6 C 1.340477 2.420292 2.882907 2.497420 1.502141 7 H 1.081455 2.233268 3.305101 3.858732 3.445869 8 H 2.175497 1.099874 2.228387 3.537438 3.783532 9 H 3.444127 2.203754 1.101177 2.198213 3.337828 10 H 3.872718 3.337905 2.198220 1.101178 2.203744 11 H 3.357313 3.783534 3.537399 2.228370 1.099875 12 H 2.146030 3.445853 3.858687 3.305065 2.233261 13 H 2.807777 2.200293 1.102818 2.194027 3.329829 14 H 3.316672 3.329872 2.194034 1.102820 2.200283 15 H 2.158507 1.108236 2.206792 2.884918 2.687612 16 H 2.765912 2.687587 2.884839 2.206771 1.108238 6 7 8 9 10 6 C 0.000000 7 H 2.146032 0.000000 8 H 3.357302 2.444690 0.000000 9 H 3.872664 4.230320 2.568817 0.000000 10 H 3.444127 4.887917 4.243789 2.339259 0.000000 11 H 2.175495 4.298785 4.877915 4.243730 2.568805 12 H 1.081455 2.563196 4.298777 4.887862 4.230292 13 H 3.316643 3.337865 2.501464 1.769882 2.927679 14 H 2.807758 4.135315 4.195088 2.927693 1.769878 15 H 2.765911 2.968149 1.769215 2.481358 3.373026 16 H 2.158508 3.811743 3.743598 3.372913 2.481364 11 12 13 14 15 11 H 0.000000 12 H 2.444672 0.000000 13 H 4.195071 4.135286 0.000000 14 H 2.501477 3.337817 2.325039 0.000000 15 H 3.743616 3.811742 3.097989 3.845232 0.000000 16 H 1.769213 2.968153 3.845169 3.097985 2.231379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739129 4.5252820 2.7019001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8581400447 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.398928396814E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.51D-09 NDo= 51 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 -0.002313303 0.000274094 -0.000577883 2 6 -0.015839046 0.002816657 -0.010313915 3 6 0.017341304 -0.001113701 0.009662255 4 6 0.017337064 0.001120355 0.009660947 5 6 -0.015826899 -0.002823897 -0.010310680 6 6 -0.002309921 -0.000273473 -0.000578420 7 1 0.001211591 -0.000486542 0.002648580 8 1 -0.001219716 0.000109782 -0.001342839 9 1 0.000351903 0.000799604 0.000068669 10 1 0.000352603 -0.000799984 0.000068774 11 1 -0.001219228 -0.000110388 -0.001342745 12 1 0.001211576 0.000487452 0.002648321 13 1 0.000232631 0.000992350 0.000391899 14 1 0.000233546 -0.000992760 0.000391832 15 1 0.000228140 -0.001029234 -0.000537523 16 1 0.000227754 0.001029685 -0.000537271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017341304 RMS 0.005705840 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 = 0.000008732 at pt 19 Maximum DWI gradient std dev = 0.005026213 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26091 NET REACTION COORDINATE UP TO THIS POINT = 3.65702 # 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 1.237016 -0.669451 -0.305682 2 6 0 0.102335 -1.342896 0.418301 3 6 0 -1.236495 -0.774143 -0.136980 4 6 0 -1.237151 0.773130 -0.136980 5 6 0 0.101193 1.342961 0.418334 6 6 0 1.236438 0.670484 -0.305669 7 1 0 1.952606 -1.286350 -0.831319 8 1 0 0.135017 -2.439465 0.317940 9 1 0 -2.077496 -1.161921 0.461687 10 1 0 -2.078489 1.160205 0.461668 11 1 0 0.132978 2.439562 0.318025 12 1 0 1.951497 1.288007 -0.831298 13 1 0 -1.385212 -1.151597 -1.164811 14 1 0 -1.386163 1.150468 -1.164812 15 1 0 0.167575 -1.131797 1.506236 16 1 0 0.166596 1.131867 1.506260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505052 0.000000 3 C 2.481467 1.557012 0.000000 4 C 2.868973 2.565177 1.547273 0.000000 5 C 2.421590 2.685858 2.565134 1.557000 0.000000 6 C 1.339935 2.421575 2.868938 2.481459 1.505054 7 H 1.081170 2.233439 3.303760 3.859808 3.450020 8 H 2.176294 1.101637 2.204835 3.522864 3.783910 9 H 3.437640 2.187761 1.102749 2.192945 3.320091 10 H 3.863812 3.320149 2.192951 1.102749 2.187760 11 H 3.357659 3.783911 3.522838 2.204831 1.101637 12 H 2.149045 3.450007 3.859771 3.303733 2.233433 13 H 2.801187 2.180742 1.105000 2.186992 3.307351 14 H 3.306248 3.307376 2.186999 1.105000 2.180741 15 H 2.154186 1.110145 2.190773 2.881348 2.704139 16 H 2.770141 2.704115 2.881281 2.190762 1.110146 6 7 8 9 10 6 C 0.000000 7 H 2.149048 0.000000 8 H 3.357649 2.440103 0.000000 9 H 3.863768 4.234273 2.558905 0.000000 10 H 3.437641 4.889497 4.228226 2.322127 0.000000 11 H 2.176294 4.302843 4.879028 4.228181 2.558901 12 H 1.081170 2.574357 4.302836 4.889452 4.234251 13 H 3.306230 3.357143 2.483596 1.767727 2.910412 14 H 2.801169 4.146888 4.171350 2.910426 1.767724 15 H 2.770142 2.945231 1.767230 2.476354 3.374789 16 H 2.154188 3.808134 3.763976 3.374692 2.476365 11 12 13 14 15 11 H 0.000000 12 H 2.440089 0.000000 13 H 4.171346 4.146869 0.000000 14 H 2.483618 3.357100 2.302065 0.000000 15 H 3.763994 3.808136 3.089665 3.841527 0.000000 16 H 1.767230 2.945239 3.841476 3.089665 2.263664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974211 4.5841881 2.7155245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564812872 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000475 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.164806861153E-02 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 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 -0.000904595 -0.000046070 0.000587579 2 6 -0.004748573 -0.001796856 -0.005681317 3 6 0.005235276 0.000925660 0.004408850 4 6 0.005236758 -0.000926086 0.004409159 5 6 -0.004745429 0.001795971 -0.005680006 6 6 -0.000901683 0.000047555 0.000587437 7 1 0.000728833 -0.000035957 0.001782330 8 1 -0.000621491 -0.000132930 -0.001186270 9 1 0.000193264 0.000366774 0.000234515 10 1 0.000193683 -0.000367106 0.000234607 11 1 -0.000621491 0.000132631 -0.001186313 12 1 0.000729218 0.000036494 0.001782202 13 1 -0.000045486 0.000539079 0.000227815 14 1 -0.000044894 -0.000539574 0.000227830 15 1 0.000158530 -0.001036059 -0.000374282 16 1 0.000158080 0.001036474 -0.000374139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681317 RMS 0.002181721 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 = 0.000006292 at pt 33 Maximum DWI gradient std dev = 0.014527251 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.91488 # 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 1.236768 -0.669320 -0.301916 2 6 0 0.096834 -1.351004 0.405939 3 6 0 -1.231747 -0.772403 -0.129026 4 6 0 -1.232398 0.771385 -0.129024 5 6 0 0.095693 1.351070 0.405973 6 6 0 1.236197 0.670359 -0.301903 7 1 0 1.975372 -1.286600 -0.794787 8 1 0 0.123977 -2.446493 0.281118 9 1 0 -2.074061 -1.156352 0.471713 10 1 0 -2.075045 1.154628 0.471698 11 1 0 0.121932 2.446586 0.281199 12 1 0 1.974274 1.288274 -0.794767 13 1 0 -1.392708 -1.142096 -1.159315 14 1 0 -1.393645 1.140950 -1.159315 15 1 0 0.171752 -1.165529 1.498628 16 1 0 0.170757 1.165611 1.498655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505058 0.000000 3 C 2.476708 1.544699 0.000000 4 C 2.863966 2.560777 1.543789 0.000000 5 C 2.425929 2.702074 2.560754 1.544695 0.000000 6 C 1.339679 2.425921 2.863948 2.476702 1.505059 7 H 1.081431 2.230425 3.315607 3.868893 3.454318 8 H 2.176367 1.102911 2.192894 3.516065 3.799720 9 H 3.434718 2.180596 1.103538 2.187568 3.316522 10 H 3.859192 3.316560 2.187571 1.103537 2.180599 11 H 3.360320 3.799721 3.516052 2.192896 1.102911 12 H 2.149185 3.454311 3.868873 3.315589 2.230422 13 H 2.805850 2.170806 1.106380 2.179131 3.298688 14 H 3.306249 3.298694 2.179135 1.106380 2.170807 15 H 2.149986 1.110848 2.184861 2.893532 2.744622 16 H 2.783057 2.744602 2.893486 2.184856 1.110848 6 7 8 9 10 6 C 0.000000 7 H 2.149186 0.000000 8 H 3.360314 2.435279 0.000000 9 H 3.859166 4.244867 2.555810 0.000000 10 H 3.434719 4.895860 4.223753 2.310980 0.000000 11 H 2.176368 4.304609 4.893079 4.223724 2.555808 12 H 1.081431 2.574874 4.304604 4.895833 4.244852 13 H 3.306250 3.390829 2.465083 1.767682 2.898401 14 H 2.805830 4.168471 4.153044 2.898416 1.767680 15 H 2.783062 2.920180 1.767903 2.469477 3.389072 16 H 2.149987 3.811804 3.812070 3.389001 2.469491 11 12 13 14 15 11 H 0.000000 12 H 2.435274 0.000000 13 H 4.153054 4.168472 0.000000 14 H 2.465104 3.390793 2.283047 0.000000 15 H 3.812085 3.811810 3.084274 3.851620 0.000000 16 H 1.767903 2.920189 3.851589 3.084277 2.331140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963133 4.6134428 2.7082473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2159159273 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000490 0.000000 0.000341 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.583026901268E-03 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 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 0.000618817 -0.000145722 0.001531446 2 6 -0.000436051 -0.003136711 -0.003411252 3 6 -0.000131479 0.000302891 0.001840391 4 6 -0.000129600 -0.000305188 0.001841136 5 6 -0.000437244 0.003137318 -0.003411166 6 6 0.000620464 0.000147616 0.001531660 7 1 0.000258793 0.000239840 0.000833267 8 1 -0.000154112 -0.000054662 -0.000939214 9 1 0.000075781 0.000069943 0.000303959 10 1 0.000075991 -0.000070071 0.000304047 11 1 -0.000154231 0.000054545 -0.000939345 12 1 0.000259229 -0.000239656 0.000833340 13 1 -0.000301791 0.000148995 0.000177785 14 1 -0.000301533 -0.000149431 0.000177836 15 1 0.000068771 -0.000931941 -0.000336939 16 1 0.000068194 0.000932236 -0.000336951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411252 RMS 0.001134310 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 = 0.000000305 at pt 81 Maximum DWI gradient std dev = 0.029663711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16523 # 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 1.239573 -0.669201 -0.295306 2 6 0 0.095619 -1.361809 0.393501 3 6 0 -1.233557 -0.771908 -0.122891 4 6 0 -1.234203 0.770882 -0.122888 5 6 0 0.094474 1.361876 0.393535 6 6 0 1.239007 0.670245 -0.295292 7 1 0 1.992904 -1.282642 -0.770723 8 1 0 0.119617 -2.454466 0.240442 9 1 0 -2.071043 -1.154205 0.486294 10 1 0 -2.072019 1.152477 0.486282 11 1 0 0.117563 2.454559 0.240517 12 1 0 1.991819 1.284332 -0.770699 13 1 0 -1.408472 -1.138171 -1.152579 14 1 0 -1.409402 1.137007 -1.152576 15 1 0 0.173910 -1.203910 1.490262 16 1 0 0.172889 1.204001 1.490291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504258 0.000000 3 C 2.481260 1.543164 0.000000 4 C 2.867602 2.565825 1.542791 0.000000 5 C 2.431260 2.723685 2.565813 1.543162 0.000000 6 C 1.339446 2.431258 2.867595 2.481254 1.504258 7 H 1.081591 2.227414 3.330254 3.879546 3.457313 8 H 2.174511 1.103587 2.189542 3.516776 3.819494 9 H 3.436030 2.178563 1.103920 2.185718 3.320953 10 H 3.859538 3.320979 2.185720 1.103919 2.178564 11 H 3.362125 3.819495 3.516771 2.189543 1.103587 12 H 2.146663 3.457310 3.879540 3.330242 2.227413 13 H 2.822586 2.168563 1.106797 2.176033 3.301447 14 H 3.318790 3.301443 2.176035 1.106797 2.168564 15 H 2.147046 1.110832 2.183999 2.912875 2.791483 16 H 2.799118 2.791469 2.912845 2.183998 1.110832 6 7 8 9 10 6 C 0.000000 7 H 2.146663 0.000000 8 H 3.362122 2.429985 0.000000 9 H 3.859524 4.255849 2.559319 0.000000 10 H 3.436030 4.902395 4.227736 2.306682 0.000000 11 H 2.174513 4.301881 4.909025 4.227715 2.559314 12 H 1.081591 2.566975 4.301878 4.902380 4.255839 13 H 3.318804 3.425792 2.451162 1.767812 2.893654 14 H 2.822566 4.192399 4.144524 2.893668 1.767811 15 H 2.799124 2.902928 1.768867 2.459722 3.406572 16 H 2.147048 3.822046 3.866438 3.406519 2.459736 11 12 13 14 15 11 H 0.000000 12 H 2.429984 0.000000 13 H 4.144539 4.192414 0.000000 14 H 2.451178 3.425761 2.275178 0.000000 15 H 3.866449 3.822052 3.081049 3.869285 0.000000 16 H 1.768867 2.902936 3.869268 3.081052 2.407911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809115 4.6164433 2.6885890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1087617055 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000104 0.000000 -0.000154 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=895192. 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) = -0.141836102983E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 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 0.000768715 -0.000062814 0.001576178 2 6 -0.000191239 -0.002405311 -0.002745977 3 6 -0.000514796 -0.000003038 0.001320059 4 6 -0.000514107 0.000001609 0.001320446 5 6 -0.000192632 0.002405629 -0.002745985 6 6 0.000769534 0.000064052 0.001576474 7 1 0.000216838 0.000129288 0.000456014 8 1 -0.000065500 0.000062047 -0.000735753 9 1 0.000087181 0.000042557 0.000275282 10 1 0.000087296 -0.000042574 0.000275336 11 1 -0.000065489 -0.000062140 -0.000735854 12 1 0.000217047 -0.000129139 0.000456114 13 1 -0.000315160 0.000064517 0.000180479 14 1 -0.000315059 -0.000064852 0.000180510 15 1 0.000013957 -0.000740861 -0.000326638 16 1 0.000013410 0.000741028 -0.000326684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745985 RMS 0.000916291 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025196317 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42583 # 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 1.243388 -0.669047 -0.287862 2 6 0 0.094637 -1.372077 0.380459 3 6 0 -1.236310 -0.771717 -0.116862 4 6 0 -1.236953 0.770685 -0.116858 5 6 0 0.093485 1.372145 0.380493 6 6 0 1.242825 0.670096 -0.287847 7 1 0 2.009124 -1.278747 -0.749200 8 1 0 0.116361 -2.460969 0.198847 9 1 0 -2.067353 -1.152161 0.502902 10 1 0 -2.068325 1.150433 0.502894 11 1 0 0.114300 2.461061 0.198917 12 1 0 2.008047 1.280449 -0.749172 13 1 0 -1.427116 -1.135607 -1.144806 14 1 0 -1.428043 1.134424 -1.144802 15 1 0 0.174956 -1.242447 1.480798 16 1 0 0.173906 1.242545 1.480828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503507 0.000000 3 C 2.487706 1.542459 0.000000 4 C 2.873006 2.571359 1.542402 0.000000 5 C 2.436275 2.744222 2.571353 1.542458 0.000000 6 C 1.339142 2.436275 2.873007 2.487701 1.503507 7 H 1.082089 2.224881 3.345111 3.890635 3.460217 8 H 2.172110 1.104147 2.186999 3.517772 3.837483 9 H 3.437981 2.176593 1.104301 2.184263 3.325105 10 H 3.860472 3.325125 2.184263 1.104300 2.176595 11 H 3.362940 3.837484 3.517771 2.187000 1.104147 12 H 2.144305 3.460217 3.890636 3.345102 2.224882 13 H 2.843171 2.167506 1.107019 2.174118 3.305689 14 H 3.335175 3.305680 2.174119 1.107019 2.167506 15 H 2.144409 1.110856 2.183065 2.932352 2.837851 16 H 2.815358 2.837841 2.932332 2.183065 1.110856 6 7 8 9 10 6 C 0.000000 7 H 2.144305 0.000000 8 H 3.362938 2.424663 0.000000 9 H 3.860464 4.266315 2.563989 0.000000 10 H 3.437981 4.908589 4.231728 2.302594 0.000000 11 H 2.172111 4.298307 4.922030 4.231712 2.563981 12 H 1.082089 2.559196 4.298305 4.908581 4.266308 13 H 3.335195 3.461897 2.438095 1.767801 2.889990 14 H 2.843151 4.218294 4.137321 2.890003 1.767801 15 H 2.815362 2.887625 1.769640 2.447934 3.422642 16 H 2.144410 3.833792 3.919541 3.422601 2.447946 11 12 13 14 15 11 H 0.000000 12 H 2.424664 0.000000 13 H 4.137339 4.218317 0.000000 14 H 2.438107 3.461872 2.270031 0.000000 15 H 3.919549 3.833796 3.077636 3.887530 0.000000 16 H 1.769641 2.887631 3.887522 3.077639 2.484992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664124 4.6144063 2.6678328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9850837056 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000042 0.000000 -0.000225 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.718410173334E-03 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 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 0.000643326 -0.000059747 0.001278171 2 6 -0.000135125 -0.001723811 -0.002144936 3 6 -0.000454084 -0.000027797 0.001007096 4 6 -0.000453890 0.000027043 0.001007279 5 6 -0.000136354 0.001723942 -0.002144950 6 6 0.000643634 0.000060469 0.001278395 7 1 0.000155792 0.000088221 0.000344123 8 1 -0.000045147 0.000124304 -0.000554393 9 1 0.000091010 0.000038141 0.000213409 10 1 0.000091076 -0.000038111 0.000213439 11 1 -0.000045057 -0.000124384 -0.000554449 12 1 0.000155900 -0.000088120 0.000344190 13 1 -0.000255464 0.000046182 0.000171135 14 1 -0.000255423 -0.000046421 0.000171156 15 1 0.000000132 -0.000565663 -0.000314812 16 1 -0.000000325 0.000565751 -0.000314855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144950 RMS 0.000704463 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033062685 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.68707 # 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 1.247454 -0.668883 -0.280236 2 6 0 0.093659 -1.381673 0.367157 3 6 0 -1.239254 -0.771521 -0.110804 4 6 0 -1.239897 0.770485 -0.110799 5 6 0 0.092500 1.381741 0.367190 6 6 0 1.246893 0.669936 -0.280220 7 1 0 2.025017 -1.275187 -0.727306 8 1 0 0.113260 -2.466032 0.157216 9 1 0 -2.063204 -1.150116 0.520120 10 1 0 -2.064174 1.148389 0.520114 11 1 0 0.111194 2.466123 0.157283 12 1 0 2.023947 1.276903 -0.727275 13 1 0 -1.446513 -1.133384 -1.136458 14 1 0 -1.447438 1.132184 -1.136453 15 1 0 0.175743 -1.280518 1.470416 16 1 0 0.174661 1.280621 1.470447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502807 0.000000 3 C 2.494586 1.541878 0.000000 4 C 2.878785 2.576548 1.542006 0.000000 5 C 2.440931 2.763414 2.576545 1.541878 0.000000 6 C 1.338819 2.440931 2.878789 2.494581 1.502808 7 H 1.082626 2.222461 3.359943 3.901861 3.462920 8 H 2.169679 1.104669 2.184605 3.518226 3.853554 9 H 3.439857 2.174644 1.104669 2.182797 3.328775 10 H 3.861336 3.328791 2.182797 1.104669 2.174644 11 H 3.363149 3.853555 3.518227 2.184605 1.104669 12 H 2.142164 3.462920 3.901865 3.359937 2.222461 13 H 2.864670 2.166710 1.107188 2.172415 3.309890 14 H 3.352521 3.309879 2.172415 1.107188 2.166710 15 H 2.141832 1.110924 2.182098 2.951422 2.882995 16 H 2.831315 2.882988 2.951406 2.182098 1.110924 6 7 8 9 10 6 C 0.000000 7 H 2.142164 0.000000 8 H 3.363149 2.419774 0.000000 9 H 3.861331 4.276127 2.569111 0.000000 10 H 3.439857 4.914393 4.235204 2.298505 0.000000 11 H 2.169679 4.294487 4.932156 4.235191 2.569104 12 H 1.082626 2.552090 4.294486 4.914389 4.276122 13 H 3.352543 3.498433 2.425373 1.767721 2.886559 14 H 2.864652 4.245089 4.129954 2.886571 1.767721 15 H 2.831318 2.872251 1.770266 2.435765 3.438006 16 H 2.141833 3.845268 3.970612 3.437971 2.435775 11 12 13 14 15 11 H 0.000000 12 H 2.419775 0.000000 13 H 4.129972 4.245115 0.000000 14 H 2.425383 3.498412 2.265568 0.000000 15 H 3.970617 3.845271 3.073947 3.905331 0.000000 16 H 1.770266 2.872256 3.905327 3.073950 2.561139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536526 4.6108573 2.6476691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8645443822 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.115321794399E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 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 0.000467283 -0.000068018 0.000956983 2 6 -0.000090622 -0.001206884 -0.001579346 3 6 -0.000329650 -0.000039253 0.000742604 4 6 -0.000329647 0.000038866 0.000742693 5 6 -0.000091573 0.001206923 -0.001579349 6 6 0.000467336 0.000068442 0.000957083 7 1 0.000090425 0.000069829 0.000268060 8 1 -0.000031435 0.000160848 -0.000394215 9 1 0.000084639 0.000031083 0.000149271 10 1 0.000084679 -0.000031035 0.000149285 11 1 -0.000031303 -0.000160906 -0.000394242 12 1 0.000090487 -0.000069775 0.000268093 13 1 -0.000184866 0.000036267 0.000150281 14 1 -0.000184844 -0.000036429 0.000150297 15 1 -0.000005281 -0.000417342 -0.000293735 16 1 -0.000005629 0.000417381 -0.000293764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579349 RMS 0.000515434 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045106427 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.94836 # 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 1.251486 -0.668717 -0.272517 2 6 0 0.092686 -1.390845 0.353712 3 6 0 -1.242156 -0.771324 -0.104706 4 6 0 -1.242799 0.770286 -0.104700 5 6 0 0.091519 1.390914 0.353746 6 6 0 1.250926 0.669773 -0.272500 7 1 0 2.040460 -1.271843 -0.704926 8 1 0 0.110257 -2.469897 0.115483 9 1 0 -2.058667 -1.148121 0.537480 10 1 0 -2.059635 1.146397 0.537475 11 1 0 0.108187 2.469987 0.115548 12 1 0 2.039394 1.273570 -0.704894 13 1 0 -1.465996 -1.131282 -1.127713 14 1 0 -1.466921 1.130065 -1.127707 15 1 0 0.176434 -1.318554 1.459214 16 1 0 0.175321 1.318660 1.459245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502149 0.000000 3 C 2.501388 1.541349 0.000000 4 C 2.884502 2.581502 1.541610 0.000000 5 C 2.445364 2.781759 2.581500 1.541349 0.000000 6 C 1.338490 2.445365 2.884506 2.501384 1.502149 7 H 1.083152 2.220068 3.374367 3.912844 3.465462 8 H 2.167302 1.105176 2.182351 3.518242 3.868201 9 H 3.441372 2.172788 1.105020 2.181357 3.332230 10 H 3.861897 3.332244 2.181358 1.105019 2.172788 11 H 3.362913 3.868202 3.518243 2.182351 1.105176 12 H 2.140147 3.465462 3.912849 3.374362 2.220068 13 H 2.886180 2.165983 1.107346 2.170791 3.313917 14 H 3.369971 3.313905 2.170791 1.107346 2.165983 15 H 2.139373 1.111023 2.181216 2.970404 2.927539 16 H 2.847244 2.927533 2.970391 2.181216 1.111023 6 7 8 9 10 6 C 0.000000 7 H 2.140146 0.000000 8 H 3.362913 2.415386 0.000000 9 H 3.861892 4.285058 2.574763 0.000000 10 H 3.441372 4.919575 4.238406 2.294518 0.000000 11 H 2.167303 4.290471 4.939884 4.238394 2.574755 12 H 1.083152 2.545413 4.290470 4.919572 4.285054 13 H 3.369993 3.534649 2.412882 1.767599 2.883240 14 H 2.886163 4.271958 4.122225 2.883252 1.767599 15 H 2.847246 2.856620 1.770758 2.423699 3.453344 16 H 2.139374 3.856564 4.020335 3.453312 2.423708 11 12 13 14 15 11 H 0.000000 12 H 2.415387 0.000000 13 H 4.122243 4.271984 0.000000 14 H 2.412890 3.534630 2.261347 0.000000 15 H 4.020340 3.856565 3.069989 3.922819 0.000000 16 H 1.770758 2.856624 3.922816 3.069992 2.637214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416206 4.6070930 2.6282961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7484871225 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.146181108718E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 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 0.000289444 -0.000077232 0.000664721 2 6 -0.000049309 -0.000806253 -0.001059552 3 6 -0.000199157 -0.000050616 0.000506279 4 6 -0.000199209 0.000050425 0.000506323 5 6 -0.000049972 0.000806263 -0.001059549 6 6 0.000289395 0.000077468 0.000664742 7 1 0.000031412 0.000056872 0.000196632 8 1 -0.000019789 0.000186973 -0.000252415 9 1 0.000074852 0.000024339 0.000090399 10 1 0.000074880 -0.000024287 0.000090405 11 1 -0.000019632 -0.000187007 -0.000252427 12 1 0.000031456 -0.000056858 0.000196640 13 1 -0.000117702 0.000028654 0.000126439 14 1 -0.000117685 -0.000028755 0.000126451 15 1 -0.000009371 -0.000289823 -0.000272537 16 1 -0.000009613 0.000289835 -0.000272553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059552 RMS 0.000350637 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066161842 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.20965 # OF POINTS ALONG THE PATH = 20 # 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 1.255331 -0.668551 -0.264709 2 6 0 0.091732 -1.399769 0.340192 3 6 0 -1.244887 -0.771140 -0.098579 4 6 0 -1.245530 0.770099 -0.098573 5 6 0 0.090558 1.399837 0.340225 6 6 0 1.254771 0.669610 -0.264693 7 1 0 2.055246 -1.268628 -0.682291 8 1 0 0.107365 -2.472693 0.073547 9 1 0 -2.053749 -1.146170 0.554789 10 1 0 -2.054715 1.144448 0.554786 11 1 0 0.105293 2.472781 0.073610 12 1 0 2.054183 1.270367 -0.682259 13 1 0 -1.485266 -1.129231 -1.118656 14 1 0 -1.486190 1.127998 -1.118650 15 1 0 0.177047 -1.356889 1.447216 16 1 0 0.175902 1.356997 1.447249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501515 0.000000 3 C 2.507830 1.540858 0.000000 4 C 2.889917 2.586332 1.541239 0.000000 5 C 2.449668 2.799607 2.586330 1.540858 0.000000 6 C 1.338161 2.449668 2.889921 2.507827 1.501515 7 H 1.083665 2.217669 3.388080 3.923296 3.467887 8 H 2.164988 1.105671 2.180250 3.517904 3.881738 9 H 3.442340 2.171049 1.105349 2.179951 3.335602 10 H 3.861987 3.335616 2.179951 1.105349 2.171050 11 H 3.362293 3.881739 3.517905 2.180251 1.105671 12 H 2.138204 3.467888 3.923301 3.388076 2.217669 13 H 2.907288 2.165260 1.107505 2.169216 3.317792 14 H 3.387144 3.317781 2.169216 1.107505 2.165260 15 H 2.137100 1.111135 2.180477 2.989526 2.971944 16 H 2.863357 2.971939 2.989514 2.180477 1.111134 6 7 8 9 10 6 C 0.000000 7 H 2.138203 0.000000 8 H 3.362293 2.411494 0.000000 9 H 3.861982 4.292925 2.581021 0.000000 10 H 3.442341 4.923929 4.241449 2.290619 0.000000 11 H 2.164988 4.286239 4.945474 4.241438 2.581014 12 H 1.083665 2.538995 4.286239 4.923925 4.292922 13 H 3.387164 3.570024 2.400564 1.767449 2.879982 14 H 2.907272 4.298371 4.114089 2.879994 1.767449 15 H 2.863358 2.840814 1.771113 2.411903 3.468989 16 H 2.137101 3.867916 4.069187 3.468959 2.411912 11 12 13 14 15 11 H 0.000000 12 H 2.411495 0.000000 13 H 4.114106 4.298396 0.000000 14 H 2.400572 3.570007 2.257229 0.000000 15 H 4.069191 3.867917 3.065748 3.940139 0.000000 16 H 1.771113 2.840818 3.940136 3.065751 2.713887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6295960 4.6038624 2.6097726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6370809595 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.165931287745E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 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 0.000134362 -0.000085607 0.000404518 2 6 -0.000013363 -0.000481005 -0.000595012 3 6 -0.000086120 -0.000060647 0.000297368 4 6 -0.000086179 0.000060572 0.000297386 5 6 -0.000013766 0.000481014 -0.000595005 6 6 0.000134294 0.000085710 0.000404523 7 1 -0.000016976 0.000045837 0.000130640 8 1 -0.000009963 0.000206440 -0.000126298 9 1 0.000063617 0.000018439 0.000038888 10 1 0.000063637 -0.000018391 0.000038889 11 1 -0.000009791 -0.000206455 -0.000126306 12 1 -0.000016938 -0.000045856 0.000130641 13 1 -0.000058451 0.000022237 0.000102698 14 1 -0.000058436 -0.000022288 0.000102705 15 1 -0.000012891 -0.000176669 -0.000252814 16 1 -0.000013037 0.000176669 -0.000252819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595012 RMS 0.000210942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109484784 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.47095 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258939 -0.668387 -0.256813 2 6 0 0.090801 -1.408498 0.326617 3 6 0 -1.247404 -0.770974 -0.092428 4 6 0 -1.248047 0.769930 -0.092421 5 6 0 0.089620 1.408566 0.326651 6 6 0 1.258379 0.669449 -0.256796 7 1 0 2.069315 -1.265512 -0.659504 8 1 0 0.104594 -2.474439 0.031399 9 1 0 -2.048452 -1.144254 0.571998 10 1 0 -2.049417 1.142537 0.571995 11 1 0 0.102520 2.474526 0.031463 12 1 0 2.068254 1.267262 -0.659472 13 1 0 -1.504232 -1.127213 -1.109314 14 1 0 -1.505155 1.125965 -1.109309 15 1 0 0.177574 -1.395595 1.434396 16 1 0 0.176398 1.395703 1.434429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500900 0.000000 3 C 2.513822 1.540399 0.000000 4 C 2.894954 2.591073 1.540904 0.000000 5 C 2.453868 2.817064 2.591072 1.540399 0.000000 6 C 1.337836 2.453869 2.894958 2.513819 1.500900 7 H 1.084171 2.215264 3.400995 3.933128 3.470213 8 H 2.162730 1.106152 2.178308 3.517229 3.894242 9 H 3.442704 2.169433 1.105657 2.178579 3.338927 10 H 3.861552 3.338940 2.178579 1.105657 2.169434 11 H 3.361296 3.894243 3.517231 2.178308 1.106152 12 H 2.136320 3.470214 3.933133 3.400991 2.215264 13 H 2.927865 2.164521 1.107666 2.167685 3.321526 14 H 3.403919 3.321515 2.167685 1.107666 2.164521 15 H 2.135034 1.111247 2.179886 3.008831 3.016314 16 H 2.879699 3.016309 3.008819 2.179887 1.111247 6 7 8 9 10 6 C 0.000000 7 H 2.136320 0.000000 8 H 3.361295 2.408107 0.000000 9 H 3.861547 4.299686 2.587903 0.000000 10 H 3.442705 4.927396 4.244351 2.286791 0.000000 11 H 2.162731 4.281775 4.948965 4.244341 2.587896 12 H 1.084171 2.532774 4.281774 4.927393 4.299684 13 H 3.403939 3.604399 2.388423 1.767280 2.876768 14 H 2.927849 4.324155 4.105534 2.876779 1.767280 15 H 2.879701 2.824893 1.771336 2.400436 3.485016 16 H 2.135035 3.879402 4.117238 3.484986 2.400445 11 12 13 14 15 11 H 0.000000 12 H 2.408108 0.000000 13 H 4.105551 4.324179 0.000000 14 H 2.388430 3.604382 2.253178 0.000000 15 H 4.117243 3.879402 3.061202 3.957306 0.000000 16 H 1.771336 2.824896 3.957304 3.061206 2.791299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173690 4.6014020 2.5921053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5303919549 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000247 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.175992069944E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 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 0.000010706 -0.000093015 0.000174573 2 6 0.000016679 -0.000210215 -0.000188394 3 6 0.000001861 -0.000068630 0.000114951 4 6 0.000001803 0.000068630 0.000114949 5 6 0.000016504 0.000210232 -0.000188389 6 6 0.000010626 0.000093020 0.000174577 7 1 -0.000055292 0.000036365 0.000071956 8 1 -0.000001856 0.000219729 -0.000014608 9 1 0.000051967 0.000013413 -0.000005210 10 1 0.000051981 -0.000013371 -0.000005210 11 1 -0.000001673 -0.000219732 -0.000014614 12 1 -0.000055262 -0.000036413 0.000071954 13 1 -0.000008151 0.000016698 0.000080459 14 1 -0.000008138 -0.000016707 0.000080461 15 1 -0.000015847 -0.000074788 -0.000233727 16 1 -0.000015909 0.000074782 -0.000233727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233727 RMS 0.000105156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.229047940 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.73228 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 1.232391 -0.710821 -0.278484 2 6 0 0.370842 -1.414848 0.518402 3 6 0 -1.498986 -0.684225 -0.256260 4 6 0 -1.499573 0.683042 -0.256268 5 6 0 0.369594 1.415107 0.518433 6 6 0 1.231762 0.711827 -0.278469 7 1 0 1.815271 -1.219418 -1.046402 8 1 0 0.245322 -2.483602 0.408113 9 1 0 -1.999578 -1.250261 0.519773 10 1 0 -2.000705 1.248647 0.519736 11 1 0 0.243215 2.483767 0.408174 12 1 0 1.814205 1.220950 -1.046368 13 1 0 -1.309226 -1.246851 -1.162840 14 1 0 -1.310252 1.245858 -1.162831 15 1 0 0.024770 -1.036617 1.475671 16 1 0 0.023827 1.036554 1.475694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368557 0.000000 3 C 2.731596 2.151782 0.000000 4 C 3.067079 2.915427 1.367268 0.000000 5 C 2.428799 2.829956 2.915293 2.151712 0.000000 6 C 1.422648 2.428772 3.066992 2.731577 1.368572 7 H 1.090008 2.138499 3.448920 3.902801 3.388128 8 H 2.142072 1.081737 2.592635 3.676099 3.902249 9 H 3.372511 2.376127 1.083151 2.142407 3.566113 10 H 3.863881 3.566293 2.142402 1.083155 2.376137 11 H 3.413994 3.902261 3.675991 2.592566 1.081740 12 H 2.158679 3.388103 3.902717 3.448874 2.138504 13 H 2.743944 2.382735 1.083718 2.140699 3.568071 14 H 3.328016 3.568190 2.140727 1.083725 2.382682 15 H 2.154426 1.085905 2.333580 2.877579 2.654460 16 H 2.755192 2.654468 2.877448 2.333541 1.085913 6 7 8 9 10 6 C 0.000000 7 H 2.158683 0.000000 8 H 3.413975 2.485661 0.000000 9 H 3.863746 4.123945 2.563821 0.000000 10 H 3.372558 4.806850 4.357382 2.498908 0.000000 11 H 2.142072 4.277935 4.967369 4.357239 2.563814 12 H 1.090007 2.440369 4.277923 4.806727 4.123954 13 H 3.327935 3.126786 2.532601 1.818732 3.088157 14 H 2.743924 3.982466 4.335499 3.088193 1.818726 15 H 2.755158 3.098413 1.811655 2.248860 3.199811 16 H 2.154447 3.828792 3.685145 3.199606 2.248904 11 12 13 14 15 11 H 0.000000 12 H 2.485641 0.000000 13 H 4.335397 3.982390 0.000000 14 H 2.532535 3.126727 2.492709 0.000000 15 H 3.685155 3.828756 2.964032 3.735461 0.000000 16 H 1.811672 3.098428 3.735349 2.964016 2.073171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838712 3.8274550 2.4374392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9264006659 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000877 0.000001 -0.002902 Rot= 0.999999 -0.000001 0.001441 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111886967125 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 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 -0.000097103 -0.002593101 0.000570344 2 6 0.009998013 -0.003880558 0.003858401 3 6 -0.010391983 0.002465814 -0.004141996 4 6 -0.010385346 -0.002472465 -0.004138836 5 6 0.010003488 0.003882285 0.003853429 6 6 -0.000101748 0.002601860 0.000579071 7 1 -0.000236892 0.000162399 -0.000294772 8 1 0.000430069 -0.000214020 0.000291688 9 1 0.000436119 -0.000019405 0.000048723 10 1 0.000438603 0.000019917 0.000049342 11 1 0.000428746 0.000212659 0.000292498 12 1 -0.000236802 -0.000162197 -0.000294689 13 1 0.000357453 0.000032619 0.000297593 14 1 0.000353887 -0.000037270 0.000298247 15 1 -0.000499893 0.000075681 -0.000632899 16 1 -0.000496614 -0.000074218 -0.000636143 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391983 RMS 0.003352557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029162 at pt 16 Maximum DWI gradient std dev = 0.039136506 at pt 19 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 0.26111 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231839 -0.715501 -0.277139 2 6 0 0.387972 -1.420998 0.524149 3 6 0 -1.516285 -0.679168 -0.263097 4 6 0 -1.516861 0.677967 -0.263100 5 6 0 0.386727 1.421268 0.524177 6 6 0 1.231210 0.716515 -0.277120 7 1 0 1.811465 -1.216860 -1.052458 8 1 0 0.254828 -2.488455 0.414037 9 1 0 -1.993226 -1.252412 0.522168 10 1 0 -1.994319 1.250808 0.522147 11 1 0 0.252700 2.488620 0.414101 12 1 0 1.810404 1.218397 -1.052425 13 1 0 -1.302463 -1.248477 -1.159819 14 1 0 -1.303526 1.247453 -1.159826 15 1 0 0.014444 -1.034466 1.467310 16 1 0 0.013534 1.034399 1.467332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360845 0.000000 3 C 2.748400 2.190037 0.000000 4 C 3.081769 2.941735 1.357135 0.000000 5 C 2.433537 2.842266 2.941613 2.189966 0.000000 6 C 1.432017 2.433525 3.081697 2.748378 1.360847 7 H 1.090159 2.133939 3.462099 3.910398 3.387532 8 H 2.139074 1.081349 2.620853 3.691020 3.913497 9 H 3.365740 2.387159 1.082923 2.137740 3.579490 10 H 3.861778 3.579646 2.137740 1.082925 2.387141 11 H 3.420953 3.913504 3.690905 2.620765 1.081351 12 H 2.162352 3.387521 3.910326 3.462051 2.133936 13 H 2.736032 2.392296 1.083487 2.135710 3.580048 14 H 3.325718 3.580163 2.135710 1.083487 2.392286 15 H 2.151021 1.085579 2.337450 2.876046 2.656826 16 H 2.754922 2.656835 2.875942 2.337424 1.085579 6 7 8 9 10 6 C 0.000000 7 H 2.162356 0.000000 8 H 3.420943 2.488107 0.000000 9 H 3.861674 4.117813 2.567731 0.000000 10 H 3.365760 4.801330 4.364910 2.503221 0.000000 11 H 2.139071 4.279150 4.977075 4.364766 2.567673 12 H 1.090159 2.435257 4.279144 4.801233 4.117797 13 H 3.325635 3.115939 2.537661 1.818309 3.090971 14 H 2.736047 3.973354 4.343100 3.090973 1.818307 15 H 2.754903 3.100287 1.811422 2.229693 3.186054 16 H 2.151023 3.827541 3.684854 3.185895 2.229727 11 12 13 14 15 11 H 0.000000 12 H 2.488093 0.000000 13 H 4.343000 3.973278 0.000000 14 H 2.537632 3.115917 2.495930 0.000000 15 H 3.684854 3.827522 2.946497 3.721027 0.000000 16 H 1.811422 3.100286 3.720926 2.946523 2.068866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3609474 3.7812772 2.4150038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316281263 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000346 0.000000 -0.000129 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.109557503973 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 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 -0.000050487 -0.003483148 0.000854111 2 6 0.015310347 -0.005879446 0.005777900 3 6 -0.015997728 0.003378793 -0.006345373 4 6 -0.015993805 -0.003394208 -0.006344679 5 6 0.015308145 0.005893037 0.005778916 6 6 -0.000050399 0.003484653 0.000853573 7 1 -0.000277536 0.000218518 -0.000430361 8 1 0.000833530 -0.000403389 0.000509501 9 1 0.000431271 -0.000093632 0.000076824 10 1 0.000432087 0.000093882 0.000076955 11 1 0.000832715 0.000403965 0.000509350 12 1 -0.000277185 -0.000218617 -0.000430442 13 1 0.000384614 -0.000080980 0.000282152 14 1 0.000384340 0.000081315 0.000281531 15 1 -0.000635217 0.000052985 -0.000725201 16 1 -0.000634693 -0.000053727 -0.000724759 ------------------------------------------------------------------- Cartesian Forces: Max 0.015997728 RMS 0.005105819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017224 at pt 45 Maximum DWI gradient std dev = 0.021058953 at pt 25 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.52224 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231809 -0.719293 -0.276173 2 6 0 0.404935 -1.427478 0.530378 3 6 0 -1.533998 -0.675339 -0.270107 4 6 0 -1.534571 0.674122 -0.270110 5 6 0 0.403688 1.427763 0.530407 6 6 0 1.231179 0.720308 -0.276155 7 1 0 1.808441 -1.214287 -1.058059 8 1 0 0.267113 -2.494085 0.421152 9 1 0 -1.989403 -1.254259 0.523491 10 1 0 -1.990491 1.252659 0.523473 11 1 0 0.264975 2.494259 0.421215 12 1 0 1.807384 1.215822 -1.058027 13 1 0 -1.298389 -1.250228 -1.157573 14 1 0 -1.299455 1.249206 -1.157582 15 1 0 0.006562 -1.033801 1.460018 16 1 0 0.005658 1.033726 1.460042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354906 0.000000 3 C 2.766163 2.228442 0.000000 4 C 3.097498 2.969712 1.349461 0.000000 5 C 2.438484 2.855242 2.969594 2.228374 0.000000 6 C 1.439601 2.438475 3.097430 2.766142 1.354908 7 H 1.090352 2.130354 3.476094 3.919525 3.387769 8 H 2.137004 1.081006 2.651354 3.709642 3.925746 9 H 3.361823 2.400606 1.082746 2.134322 3.594465 10 H 3.861508 3.594614 2.134322 1.082748 2.400584 11 H 3.427541 3.925752 3.709526 2.651263 1.081007 12 H 2.165006 3.387761 3.919457 3.476048 2.130352 13 H 2.731420 2.404560 1.083330 2.132251 3.594159 14 H 3.325532 3.594272 2.132252 1.083331 2.404555 15 H 2.148140 1.085317 2.344174 2.878443 2.661050 16 H 2.755171 2.661057 2.878344 2.344152 1.085318 6 7 8 9 10 6 C 0.000000 7 H 2.165008 0.000000 8 H 3.427533 2.490309 0.000000 9 H 3.861412 4.114185 2.576724 0.000000 10 H 3.361839 4.797806 4.375538 2.506918 0.000000 11 H 2.137002 4.280636 4.988344 4.375394 2.576656 12 H 1.090353 2.430109 4.280632 4.797717 4.114165 13 H 3.325451 3.108631 2.547616 1.817551 3.093438 14 H 2.731438 3.967079 4.354166 3.093441 1.817550 15 H 2.755156 3.101621 1.810955 2.215753 3.176985 16 H 2.148142 3.826803 3.686882 3.176834 2.215785 11 12 13 14 15 11 H 0.000000 12 H 2.490298 0.000000 13 H 4.354062 3.967006 0.000000 14 H 2.547586 3.108612 2.499434 0.000000 15 H 3.686882 3.826789 2.932835 3.710745 0.000000 16 H 1.810956 3.101620 3.710646 2.932866 2.067528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355781 3.7317074 2.3908374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4983892897 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000377 0.000000 -0.000095 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=895192. 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) = 0.106596387816 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 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 0.000411934 -0.003236503 0.000641284 2 6 0.017284088 -0.007000346 0.006925129 3 6 -0.018571676 0.002839804 -0.007346592 4 6 -0.018568897 -0.002856883 -0.007346768 5 6 0.017281286 0.007015241 0.006926307 6 6 0.000411268 0.003238264 0.000641138 7 1 -0.000230430 0.000234399 -0.000448551 8 1 0.001226513 -0.000539106 0.000700092 9 1 0.000203794 -0.000101624 -0.000004939 10 1 0.000204236 0.000101776 -0.000004761 11 1 0.001225691 0.000540046 0.000700004 12 1 -0.000230084 -0.000234529 -0.000448631 13 1 0.000183151 -0.000091338 0.000199280 14 1 0.000182972 0.000091307 0.000199171 15 1 -0.000507117 -0.000054452 -0.000666150 16 1 -0.000506728 0.000053943 -0.000666012 ------------------------------------------------------------------- Cartesian Forces: Max 0.018571676 RMS 0.005835240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010785 at pt 45 Maximum DWI gradient std dev = 0.011194060 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78339 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232267 -0.722292 -0.275560 2 6 0 0.421635 -1.434218 0.536977 3 6 0 -1.551986 -0.672607 -0.277205 4 6 0 -1.552557 0.671374 -0.277209 5 6 0 0.420385 1.434518 0.537007 6 6 0 1.231637 0.723309 -0.275542 7 1 0 1.806327 -1.211797 -1.063070 8 1 0 0.282618 -2.500536 0.429661 9 1 0 -1.988746 -1.255813 0.523430 10 1 0 -1.989831 1.254213 0.523414 11 1 0 0.280471 2.500723 0.429723 12 1 0 1.805273 1.213331 -1.063039 13 1 0 -1.297380 -1.251703 -1.156427 14 1 0 -1.298447 1.250680 -1.156437 15 1 0 0.001400 -1.034666 1.454082 16 1 0 0.000500 1.034586 1.454107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350622 0.000000 3 C 2.784698 2.266743 0.000000 4 C 3.114089 2.998974 1.343981 0.000000 5 C 2.443613 2.868736 2.998861 2.266679 0.000000 6 C 1.445601 2.443607 3.114024 2.784679 1.350623 7 H 1.090565 2.127673 3.490928 3.930141 3.388815 8 H 2.135725 1.080683 2.684541 3.732097 3.938928 9 H 3.361243 2.417012 1.082545 2.131979 3.611367 10 H 3.863528 3.611511 2.131979 1.082547 2.416988 11 H 3.433826 3.938933 3.731979 2.684448 1.080684 12 H 2.166817 3.388809 3.930075 3.490884 2.127672 13 H 2.730443 2.419905 1.083147 2.129874 3.610293 14 H 3.327624 3.610403 2.129875 1.083148 2.419903 15 H 2.145757 1.085045 2.354029 2.884913 2.667104 16 H 2.756015 2.667110 2.884816 2.354010 1.085045 6 7 8 9 10 6 C 0.000000 7 H 2.166819 0.000000 8 H 3.433821 2.492144 0.000000 9 H 3.863437 4.113575 2.591761 0.000000 10 H 3.361256 4.796764 4.389869 2.510026 0.000000 11 H 2.135724 4.282461 5.001259 4.389725 2.591685 12 H 1.090565 2.425128 4.282458 4.796680 4.113553 13 H 3.327546 3.105367 2.563524 1.816569 3.095314 14 H 2.730462 3.963853 4.368879 3.095315 1.816569 15 H 2.756004 3.102449 1.810331 2.208099 3.173343 16 H 2.145758 3.826674 3.691364 3.173198 2.208130 11 12 13 14 15 11 H 0.000000 12 H 2.492136 0.000000 13 H 4.368774 3.963782 0.000000 14 H 2.563492 3.105350 2.502383 0.000000 15 H 3.691363 3.826663 2.923815 3.705026 0.000000 16 H 1.810333 3.102448 3.704929 2.923850 2.069252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3082135 3.6792407 2.3651942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2283214437 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.103414610738 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-08 NDo= 51 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 0.000800602 -0.002658541 0.000419672 2 6 0.017522074 -0.007284714 0.007298278 3 6 -0.019256500 0.002083853 -0.007590813 4 6 -0.019254827 -0.002101262 -0.007591171 5 6 0.017518881 0.007299888 0.007299606 6 6 0.000800028 0.002660253 0.000419495 7 1 -0.000155816 0.000227760 -0.000408395 8 1 0.001538762 -0.000615564 0.000829727 9 1 -0.000078175 -0.000095229 -0.000107003 10 1 -0.000077901 0.000095132 -0.000106897 11 1 0.001537979 0.000616795 0.000829681 12 1 -0.000155504 -0.000227860 -0.000408471 13 1 -0.000073992 -0.000085775 0.000088340 14 1 -0.000074055 0.000085592 0.000088287 15 1 -0.000295863 -0.000179786 -0.000530221 16 1 -0.000295694 0.000179460 -0.000530117 ------------------------------------------------------------------- Cartesian Forces: Max 0.019256500 RMS 0.005979885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006183 at pt 34 Maximum DWI gradient std dev = 0.007669614 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.04456 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233078 -0.724655 -0.275166 2 6 0 0.438059 -1.440994 0.543740 3 6 0 -1.570091 -0.670666 -0.284320 4 6 0 -1.570660 0.669416 -0.284325 5 6 0 0.436806 1.441307 0.543771 6 6 0 1.232447 0.725673 -0.275148 7 1 0 1.805040 -1.209404 -1.067454 8 1 0 0.301122 -2.507581 0.439319 9 1 0 -1.991079 -1.257124 0.522093 10 1 0 -1.992162 1.255521 0.522078 11 1 0 0.298966 2.507782 0.439380 12 1 0 1.803990 1.210937 -1.067423 13 1 0 -1.299252 -1.252941 -1.156337 14 1 0 -1.300320 1.251915 -1.156347 15 1 0 -0.001240 -1.036969 1.449551 16 1 0 -0.002139 1.036886 1.449577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347517 0.000000 3 C 2.803704 2.304725 0.000000 4 C 3.131208 3.028939 1.340082 0.000000 5 C 2.448694 2.882301 3.028829 2.304665 0.000000 6 C 1.450328 2.448689 3.131145 2.803687 1.347518 7 H 1.090799 2.125610 3.506430 3.941904 3.390337 8 H 2.134914 1.080400 2.720174 3.757730 3.952599 9 H 3.363679 2.436183 1.082343 2.130403 3.629962 10 H 3.867669 3.630101 2.130403 1.082344 2.436159 11 H 3.439737 3.952603 3.757612 2.720081 1.080401 12 H 2.167978 3.390332 3.941841 3.506387 2.125608 13 H 2.732809 2.438006 1.082964 2.128267 3.628118 14 H 3.331879 3.628225 2.128268 1.082964 2.438007 15 H 2.143765 1.084764 2.366808 2.895022 2.674729 16 H 2.757449 2.674734 2.894928 2.366792 1.084764 6 7 8 9 10 6 C 0.000000 7 H 2.167980 0.000000 8 H 3.439733 2.493471 0.000000 9 H 3.867583 4.115758 2.612409 0.000000 10 H 3.363690 4.798043 4.407600 2.512645 0.000000 11 H 2.134913 4.284424 5.015364 4.407455 2.612329 12 H 1.090799 2.420342 4.284421 4.797962 4.115735 13 H 3.331803 3.105870 2.584847 1.815425 3.096705 14 H 2.732829 3.963491 4.386864 3.096705 1.815425 15 H 2.757440 3.102852 1.809610 2.206379 3.174821 16 H 2.143766 3.827161 3.698086 3.174679 2.206410 11 12 13 14 15 11 H 0.000000 12 H 2.493464 0.000000 13 H 4.386758 3.963422 0.000000 14 H 2.584814 3.105854 2.504856 0.000000 15 H 3.698085 3.827153 2.919268 3.703688 0.000000 16 H 1.809612 3.102852 3.703592 2.919306 2.073856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800510 3.6249805 2.3386743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9315532520 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000422 0.000000 -0.000026 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.100234376611 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.84D-09 Max=3.22D-08 NDo= 51 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 0.001058183 -0.002060918 0.000273086 2 6 0.016873589 -0.007041157 0.007170852 3 6 -0.018871201 0.001442131 -0.007404022 4 6 -0.018870246 -0.001459000 -0.007404419 5 6 0.016870340 0.007055790 0.007172164 6 6 0.001057809 0.002062581 0.000272932 7 1 -0.000083123 0.000211581 -0.000346196 8 1 0.001751222 -0.000638804 0.000897083 9 1 -0.000331348 -0.000083093 -0.000197762 10 1 -0.000331172 0.000082784 -0.000197700 11 1 0.001750504 0.000640242 0.000897073 12 1 -0.000082851 -0.000211638 -0.000346264 13 1 -0.000306466 -0.000073595 -0.000014105 14 1 -0.000306488 0.000073237 -0.000014131 15 1 -0.000089382 -0.000288289 -0.000379338 16 1 -0.000089370 0.000288148 -0.000379253 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871201 RMS 0.005806574 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= -0.0001618137 Current lowest Hessian eigenvalue = 0.0000212920 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003516 at pt 34 Maximum DWI gradient std dev = 0.005500153 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.30576 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234147 -0.726517 -0.274891 2 6 0 0.454220 -1.447652 0.550531 3 6 0 -1.588220 -0.669274 -0.291407 4 6 0 -1.588787 0.668008 -0.291412 5 6 0 0.452964 1.447980 0.550563 6 6 0 1.233516 0.727536 -0.274873 7 1 0 1.804470 -1.207104 -1.071232 8 1 0 0.322263 -2.514987 0.449844 9 1 0 -1.996084 -1.258236 0.519649 10 1 0 -1.997165 1.256629 0.519634 11 1 0 0.320099 2.515206 0.449905 12 1 0 1.803423 1.208636 -1.071202 13 1 0 -1.303663 -1.253975 -1.157194 14 1 0 -1.304731 1.252945 -1.157204 15 1 0 -0.001686 -1.040541 1.446351 16 1 0 -0.002586 1.040457 1.446378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345230 0.000000 3 C 2.822995 2.342283 0.000000 4 C 3.148640 3.059210 1.337282 0.000000 5 C 2.453580 2.895632 3.059103 2.342227 0.000000 6 C 1.454053 2.453576 3.148578 2.822980 1.345230 7 H 1.091050 2.123947 3.522461 3.954537 3.392087 8 H 2.134339 1.080165 2.757907 3.785899 3.966401 9 H 3.368740 2.457809 1.082146 2.129349 3.649986 10 H 3.873695 3.650121 2.129349 1.082147 2.457785 11 H 3.445226 3.966403 3.785781 2.757814 1.080165 12 H 2.168641 3.392084 3.954475 3.522420 2.123946 13 H 2.738092 2.458452 1.082790 2.127180 3.647291 14 H 3.338060 3.647395 2.127181 1.082791 2.458455 15 H 2.142095 1.084474 2.382169 2.908239 2.683632 16 H 2.759434 2.683636 2.908146 2.382156 1.084474 6 7 8 9 10 6 C 0.000000 7 H 2.168642 0.000000 8 H 3.445223 2.494227 0.000000 9 H 3.873613 4.120404 2.637997 0.000000 10 H 3.368751 4.801382 4.428285 2.514866 0.000000 11 H 2.134338 4.286351 5.030194 4.428141 2.637914 12 H 1.091050 2.415740 4.286349 4.801304 4.120380 13 H 3.337987 3.109675 2.610815 1.814185 3.097714 14 H 2.738113 3.965648 4.407610 3.097715 1.814185 15 H 2.759427 3.102929 1.808856 2.209930 3.180839 16 H 2.142096 3.828230 3.706723 3.180700 2.209962 11 12 13 14 15 11 H 0.000000 12 H 2.494222 0.000000 13 H 4.407504 3.965581 0.000000 14 H 2.610781 3.109660 2.506920 0.000000 15 H 3.706722 3.828224 2.918757 3.706279 0.000000 16 H 1.808858 3.102928 3.706185 2.918797 2.080999 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2519555 3.5697530 2.3117150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6166508500 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000436 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.971735220847E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 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 0.001205327 -0.001552447 0.000202553 2 6 0.015798594 -0.006504381 0.006755728 3 6 -0.017913015 0.000979413 -0.006985713 4 6 -0.017912470 -0.000995297 -0.006986080 5 6 0.015795478 0.006518085 0.006756942 6 6 0.001205135 0.001554034 0.000202442 7 1 -0.000023829 0.000192271 -0.000281856 8 1 0.001864541 -0.000620846 0.000910688 9 1 -0.000524724 -0.000070196 -0.000263558 10 1 -0.000524606 0.000069728 -0.000263522 11 1 0.001863910 0.000622402 0.000910707 12 1 -0.000023593 -0.000192288 -0.000281913 13 1 -0.000481972 -0.000060383 -0.000094551 14 1 -0.000481978 0.000059893 -0.000094570 15 1 0.000076652 -0.000366387 -0.000243686 16 1 0.000076552 0.000366399 -0.000243611 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913015 RMS 0.005468634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001981 at pt 34 Maximum DWI gradient std dev = 0.004123607 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56699 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235419 -0.727987 -0.274665 2 6 0 0.470144 -1.454097 0.557265 3 6 0 -1.606329 -0.668258 -0.298438 4 6 0 -1.606896 0.666975 -0.298443 5 6 0 0.468885 1.454439 0.557299 6 6 0 1.234788 0.729008 -0.274647 7 1 0 1.804496 -1.204883 -1.074470 8 1 0 0.345600 -2.522539 0.460953 9 1 0 -2.003385 -1.259188 0.516294 10 1 0 -2.004464 1.257574 0.516280 11 1 0 0.343429 2.522777 0.461015 12 1 0 1.803452 1.206416 -1.074441 13 1 0 -1.310205 -1.254840 -1.158860 14 1 0 -1.311273 1.253803 -1.158871 15 1 0 -0.000304 -1.045174 1.444339 16 1 0 -0.001205 1.045091 1.444367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343499 0.000000 3 C 2.842475 2.379393 0.000000 4 C 3.166266 3.089544 1.335233 0.000000 5 C 2.458195 2.908537 3.089440 2.379340 0.000000 6 C 1.456995 2.458192 3.166206 2.842461 1.343500 7 H 1.091314 2.122537 3.538915 3.967829 3.393895 8 H 2.133853 1.079979 2.797331 3.816009 3.980055 9 H 3.376039 2.481534 1.081961 2.128639 3.671180 10 H 3.881352 3.671312 2.128639 1.081962 2.481510 11 H 3.450267 3.980057 3.815892 2.797239 1.079980 12 H 2.168921 3.393892 3.967768 3.538876 2.122536 13 H 2.745829 2.480812 1.082633 2.126433 3.667499 14 H 3.345886 3.667601 2.126433 1.082633 2.480817 15 H 2.140700 1.084177 2.399720 2.924019 2.693519 16 H 2.761904 2.693522 2.923928 2.399709 1.084178 6 7 8 9 10 6 C 0.000000 7 H 2.168921 0.000000 8 H 3.450264 2.494417 0.000000 9 H 3.881272 4.127158 2.667742 0.000000 10 H 3.376048 4.806492 4.451418 2.516762 0.000000 11 H 2.133853 4.288110 5.045317 4.451275 2.667657 12 H 1.091314 2.411299 4.288108 4.806417 4.127134 13 H 3.345815 3.116245 2.640558 1.812914 3.098437 14 H 2.745849 3.969922 4.430555 3.098438 1.812914 15 H 2.761900 3.102774 1.808122 2.217972 3.190706 16 H 2.140700 3.829815 3.716902 3.190571 2.218004 11 12 13 14 15 11 H 0.000000 12 H 2.494413 0.000000 13 H 4.430450 3.969857 0.000000 14 H 2.640523 3.116229 2.508643 0.000000 15 H 3.716902 3.829810 2.921720 3.712228 0.000000 16 H 1.808124 3.102774 3.712136 2.921761 2.090265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2245055 3.5141342 2.2846121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2902814943 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.942942946135E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 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 0.001281752 -0.001150581 0.000183263 2 6 0.014538652 -0.005834037 0.006199982 3 6 -0.016673653 0.000663779 -0.006454305 4 6 -0.016673323 -0.000678472 -0.006454618 5 6 0.014535774 0.005846641 0.006201065 6 6 0.001281687 0.001152079 0.000183199 7 1 0.000019690 0.000172688 -0.000224616 8 1 0.001890960 -0.000574564 0.000883358 9 1 -0.000655294 -0.000058126 -0.000303211 10 1 -0.000655211 0.000057553 -0.000303189 11 1 0.001890423 0.000576157 0.000883396 12 1 0.000019894 -0.000172673 -0.000224664 13 1 -0.000596575 -0.000048150 -0.000150678 14 1 -0.000596576 0.000047577 -0.000150697 15 1 0.000195986 -0.000412538 -0.000134175 16 1 0.000195813 0.000412668 -0.000134109 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673653 RMS 0.005053478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001078 at pt 34 Maximum DWI gradient std dev = 0.003255555 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82824 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236871 -0.729151 -0.274440 2 6 0 0.485859 -1.460276 0.563899 3 6 0 -1.624413 -0.667499 -0.305402 4 6 0 -1.624980 0.666201 -0.305408 5 6 0 0.484597 1.460632 0.563934 6 6 0 1.236239 0.730174 -0.274423 7 1 0 1.805005 -1.202731 -1.077251 8 1 0 0.370672 -2.530051 0.472394 9 1 0 -2.012629 -1.260004 0.512213 10 1 0 -2.013708 1.258383 0.512199 11 1 0 0.368494 2.530310 0.472457 12 1 0 1.803963 1.204264 -1.077223 13 1 0 -1.318488 -1.255564 -1.161195 14 1 0 -1.319556 1.254519 -1.161206 15 1 0 0.002578 -1.050653 1.443351 16 1 0 0.001675 1.050572 1.443380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342153 0.000000 3 C 2.862115 2.416078 0.000000 4 C 3.184047 3.119814 1.333699 0.000000 5 C 2.462506 2.920908 3.119713 2.416028 0.000000 6 C 1.459325 2.462504 3.183988 2.862102 1.342153 7 H 1.091586 2.121284 3.555718 3.981638 3.395654 8 H 2.133378 1.079842 2.838033 3.847548 3.993357 9 H 3.385244 2.507036 1.081790 2.128154 3.693329 10 H 3.890419 3.693457 2.128155 1.081790 2.507013 11 H 3.454854 3.993359 3.847430 2.837942 1.079842 12 H 2.168905 3.395652 3.981578 3.555680 2.121284 13 H 2.755595 2.504701 1.082493 2.125908 3.688482 14 H 3.355089 3.688580 2.125909 1.082494 2.504707 15 H 2.139544 1.083876 2.419101 2.941886 2.704121 16 H 2.764784 2.704123 2.941797 2.419092 1.083877 6 7 8 9 10 6 C 0.000000 7 H 2.168905 0.000000 8 H 3.454853 2.494091 0.000000 9 H 3.890341 4.135699 2.700875 0.000000 10 H 3.385253 4.813107 4.476503 2.518388 0.000000 11 H 2.133378 4.289610 5.060361 4.476361 2.700789 12 H 1.091586 2.406995 4.289609 4.813034 4.135675 13 H 3.355019 3.125067 2.673236 1.811669 3.098952 14 H 2.755615 3.975929 4.455164 3.098953 1.811669 15 H 2.764781 3.102468 1.807447 2.229778 3.203764 16 H 2.139544 3.831834 3.728247 3.203632 2.229810 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.455060 3.975865 0.000000 14 H 2.673202 3.125052 2.510083 0.000000 15 H 3.728247 3.831831 2.927604 3.720965 0.000000 16 H 1.807449 3.102467 3.720874 2.927646 2.101225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1980535 3.4584873 2.2575457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9572026833 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.916280139994E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 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 0.001319075 -0.000844127 0.000192606 2 6 0.013222231 -0.005125849 0.005592626 3 6 -0.015320380 0.000451484 -0.005878519 4 6 -0.015320148 -0.000464913 -0.005878771 5 6 0.013219641 0.005137299 0.005593566 6 6 0.001319094 0.000845541 0.000192584 7 1 0.000048936 0.000153892 -0.000177502 8 1 0.001847314 -0.000511312 0.000827895 9 1 -0.000731947 -0.000047231 -0.000320959 10 1 -0.000731883 0.000046598 -0.000320948 11 1 0.001846873 0.000512881 0.000827944 12 1 0.000049110 -0.000153855 -0.000177539 13 1 -0.000658838 -0.000037528 -0.000185227 14 1 -0.000658837 0.000036912 -0.000185244 15 1 0.000274990 -0.000430626 -0.000051287 16 1 0.000274771 0.000430834 -0.000051225 ------------------------------------------------------------------- Cartesian Forces: Max 0.015320380 RMS 0.004610541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002729196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.08950 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238502 -0.730075 -0.274186 2 6 0 0.501397 -1.466160 0.570412 3 6 0 -1.642487 -0.666920 -0.312297 4 6 0 -1.643053 0.665606 -0.312302 5 6 0 0.500132 1.466529 0.570448 6 6 0 1.237871 0.731100 -0.274168 7 1 0 1.805898 -1.200637 -1.079665 8 1 0 0.397024 -2.537368 0.483956 9 1 0 -2.023525 -1.260703 0.507560 10 1 0 -2.024603 1.259073 0.507546 11 1 0 0.394840 2.537649 0.484020 12 1 0 1.804859 1.202171 -1.079637 13 1 0 -1.328178 -1.256169 -1.164073 14 1 0 -1.329246 1.255115 -1.164084 15 1 0 0.006709 -1.056774 1.443237 16 1 0 0.005802 1.056696 1.443266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341078 0.000000 3 C 2.881933 2.452387 0.000000 4 C 3.201990 3.149965 1.332526 0.000000 5 C 2.466509 2.932689 3.149867 2.452340 0.000000 6 C 1.461175 2.466508 3.201933 2.881921 1.341079 7 H 1.091862 2.120136 3.572824 3.995870 3.397304 8 H 2.132879 1.079747 2.879618 3.880075 4.006158 9 H 3.396103 2.534048 1.081635 2.127816 3.716261 10 H 3.900727 3.716386 2.127816 1.081635 2.534025 11 H 3.458997 4.006159 3.879959 2.879528 1.079748 12 H 2.168660 3.397303 3.995811 3.572786 2.120136 13 H 2.767041 2.529798 1.082371 2.125530 3.710035 14 H 3.365446 3.710131 2.125531 1.082372 2.529807 15 H 2.138595 1.083576 2.440027 2.961457 2.715195 16 H 2.767985 2.715197 2.961370 2.440020 1.083576 6 7 8 9 10 6 C 0.000000 7 H 2.168660 0.000000 8 H 3.458996 2.493328 0.000000 9 H 3.900652 4.145766 2.736693 0.000000 10 H 3.396111 4.821012 4.503087 2.519777 0.000000 11 H 2.132879 4.290802 5.075018 4.502946 2.736607 12 H 1.091862 2.402808 4.290801 4.820941 4.145741 13 H 3.365378 3.135704 2.708097 1.810493 3.099316 14 H 2.767062 3.983337 4.480957 3.099316 1.810493 15 H 2.767984 3.102066 1.806855 2.244756 3.219456 16 H 2.138595 3.834199 3.740404 3.219325 2.244788 11 12 13 14 15 11 H 0.000000 12 H 2.493327 0.000000 13 H 4.480854 3.983275 0.000000 14 H 2.708064 3.135689 2.511284 0.000000 15 H 3.740404 3.834197 2.935940 3.731987 0.000000 16 H 1.806856 3.102066 3.731898 2.935984 2.113470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1728033 3.4030211 2.2306157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6206502993 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.891879614234E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 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 0.001337487 -0.000615304 0.000215228 2 6 0.011917908 -0.004432132 0.004983315 3 6 -0.013947716 0.000308166 -0.005297618 4 6 -0.013947523 -0.000320337 -0.005297813 5 6 0.011915625 0.004442439 0.004984119 6 6 0.001337553 0.000616645 0.000215242 7 1 0.000066672 0.000136163 -0.000140445 8 1 0.001750990 -0.000440092 0.000755128 9 1 -0.000766769 -0.000037569 -0.000322363 10 1 -0.000766716 0.000036910 -0.000322356 11 1 0.001750638 0.000441586 0.000755179 12 1 0.000066821 -0.000136112 -0.000140472 13 1 -0.000680860 -0.000028640 -0.000202587 14 1 -0.000680856 0.000028015 -0.000202603 15 1 0.000323494 -0.000426241 0.000008995 16 1 0.000323253 0.000426500 0.000009052 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947716 RMS 0.004167380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002443506 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35077 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240331 -0.730809 -0.273881 2 6 0 0.516784 -1.471732 0.576798 3 6 0 -1.660579 -0.666470 -0.319122 4 6 0 -1.661145 0.665141 -0.319128 5 6 0 0.515516 1.472114 0.576835 6 6 0 1.239700 0.731836 -0.273864 7 1 0 1.807096 -1.198598 -1.081792 8 1 0 0.424226 -2.544368 0.495463 9 1 0 -2.035845 -1.261297 0.502455 10 1 0 -2.036923 1.259655 0.502442 11 1 0 0.422036 2.544672 0.495527 12 1 0 1.806058 1.200133 -1.081765 13 1 0 -1.339006 -1.256674 -1.167385 14 1 0 -1.340075 1.255611 -1.167397 15 1 0 0.011915 -1.063346 1.443876 16 1 0 0.011004 1.063272 1.443907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340202 0.000000 3 C 2.901976 2.488379 0.000000 4 C 3.220138 3.179982 1.331612 0.000000 5 C 2.470212 2.943846 3.179885 2.488334 0.000000 6 C 1.462645 2.470211 3.220082 2.901964 1.340203 7 H 1.092140 2.119063 3.590208 4.010470 3.398813 8 H 2.132349 1.079690 2.921722 3.913218 4.018343 9 H 3.408437 2.562367 1.081495 2.127572 3.739854 10 H 3.912163 3.739976 2.127572 1.081496 2.562346 11 H 3.462712 4.018344 3.913103 2.921634 1.079690 12 H 2.168239 3.398812 4.010412 3.590171 2.119063 13 H 2.779903 2.555853 1.082266 2.125250 3.732003 14 H 3.376793 3.732096 2.125250 1.082266 2.555863 15 H 2.137821 1.083280 2.462298 2.982446 2.726524 16 H 2.771420 2.726525 2.982360 2.462292 1.083281 6 7 8 9 10 6 C 0.000000 7 H 2.168239 0.000000 8 H 3.462712 2.492220 0.000000 9 H 3.912090 4.157159 2.774576 0.000000 10 H 3.408445 4.830040 4.530772 2.520952 0.000000 11 H 2.132349 4.291666 5.089041 4.530632 2.774490 12 H 1.092139 2.398731 4.291666 4.829970 4.157133 13 H 3.376726 3.147802 2.744486 1.809412 3.099569 14 H 2.779924 3.991886 4.507516 3.099569 1.809412 15 H 2.771420 3.101608 1.806354 2.262472 3.237340 16 H 2.137821 3.836816 3.753048 3.237212 2.262504 11 12 13 14 15 11 H 0.000000 12 H 2.492219 0.000000 13 H 4.507414 3.991824 0.000000 14 H 2.744454 3.147787 2.512286 0.000000 15 H 3.753047 3.836816 2.946362 3.744888 0.000000 16 H 1.806355 3.101608 3.744800 2.946407 2.126619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1488718 3.3478412 2.2038711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2827574057 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.869763672808E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 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 0.001348358 -0.000446837 0.000241688 2 6 0.010661949 -0.003778649 0.004398181 3 6 -0.012608329 0.000210443 -0.004733619 4 6 -0.012608146 -0.000221402 -0.004733764 5 6 0.010659973 0.003787859 0.004398859 6 6 0.001348450 0.000448121 0.000241730 7 1 0.000075721 0.000119474 -0.000112085 8 1 0.001617869 -0.000367609 0.000673395 9 1 -0.000771009 -0.000029172 -0.000312541 10 1 -0.000770962 0.000028513 -0.000312536 11 1 0.001617599 0.000368994 0.000673445 12 1 0.000075849 -0.000119415 -0.000112104 13 1 -0.000674114 -0.000021411 -0.000207086 14 1 -0.000674107 0.000020800 -0.000207100 15 1 0.000350571 -0.000405017 0.000051741 16 1 0.000350327 0.000405308 0.000051794 ------------------------------------------------------------------- Cartesian Forces: Max 0.012608329 RMS 0.003739063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327425 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61205 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242388 -0.731394 -0.273511 2 6 0 0.532039 -1.476978 0.583056 3 6 0 -1.678723 -0.666116 -0.325883 4 6 0 -1.679289 0.664771 -0.325889 5 6 0 0.530768 1.477373 0.583094 6 6 0 1.241757 0.732422 -0.273494 7 1 0 1.808530 -1.196616 -1.083710 8 1 0 0.451870 -2.550954 0.506770 9 1 0 -2.049423 -1.261792 0.496990 10 1 0 -2.050500 1.260139 0.496976 11 1 0 0.449676 2.551282 0.506835 12 1 0 1.807495 1.198151 -1.083683 13 1 0 -1.350768 -1.257097 -1.171040 14 1 0 -1.351836 1.256023 -1.171052 15 1 0 0.018097 -1.070192 1.445184 16 1 0 0.017182 1.070123 1.445215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339477 0.000000 3 C 2.922310 2.524111 0.000000 4 C 3.238551 3.209866 1.330887 0.000000 5 C 2.473626 2.954351 3.209772 2.524069 0.000000 6 C 1.463816 2.473626 3.238496 2.922299 1.339477 7 H 1.092415 2.118051 3.607862 4.025411 3.400165 8 H 2.131796 1.079662 2.964009 3.946649 4.029822 9 H 3.422136 2.591845 1.081373 2.127386 3.764018 10 H 3.924661 3.764137 2.127387 1.081373 2.591824 11 H 3.466020 4.029823 3.946536 2.963924 1.079663 12 H 2.167688 3.400165 4.025353 3.607826 2.118051 13 H 2.793990 2.582666 1.082176 2.125037 3.754263 14 H 3.389012 3.754354 2.125037 1.082176 2.582677 15 H 2.137191 1.082994 2.485790 3.004648 2.737904 16 H 2.774998 2.737904 3.004564 2.485786 1.082994 6 7 8 9 10 6 C 0.000000 7 H 2.167688 0.000000 8 H 3.466019 2.490860 0.000000 9 H 3.924589 4.169732 2.813983 0.000000 10 H 3.422143 4.840075 4.559208 2.521932 0.000000 11 H 2.131796 4.292208 5.102236 4.559071 2.813898 12 H 1.092415 2.394767 4.292208 4.840007 4.169706 13 H 3.388947 3.161083 2.781837 1.808443 3.099739 14 H 2.794010 4.001372 4.534480 3.099739 1.808443 15 H 2.774998 3.101119 1.805945 2.282635 3.257090 16 H 2.137191 3.839595 3.765877 3.256964 2.282668 11 12 13 14 15 11 H 0.000000 12 H 2.490860 0.000000 13 H 4.534381 4.001312 0.000000 14 H 2.781806 3.161069 2.513119 0.000000 15 H 3.765877 3.839595 2.958607 3.759346 0.000000 16 H 1.805946 3.101119 3.759259 2.958652 2.140315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1263316 3.2929876 2.1773311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9449091826 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.849884600765E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-08 NDo= 51 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 0.001356979 -0.000324128 0.000266441 2 6 0.009473129 -0.003176311 0.003850149 3 6 -0.011330976 0.000143113 -0.004198468 4 6 -0.011330792 -0.000152929 -0.004198572 5 6 0.009471456 0.003184484 0.003850716 6 6 0.001357077 0.000325371 0.000266503 7 1 0.000078638 0.000103708 -0.000090757 8 1 0.001461615 -0.000298512 0.000588771 9 1 -0.000753722 -0.000022057 -0.000295542 10 1 -0.000753678 0.000021416 -0.000295537 11 1 0.001461415 0.000299765 0.000588818 12 1 0.000078747 -0.000103647 -0.000090769 13 1 -0.000647906 -0.000015686 -0.000202424 14 1 -0.000647896 0.000015104 -0.000202437 15 1 0.000363075 -0.000371892 0.000081531 16 1 0.000362840 0.000372200 0.000081577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330976 RMS 0.003333620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87333 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244714 -0.731860 -0.273065 2 6 0 0.547176 -1.481881 0.589185 3 6 0 -1.696956 -0.665833 -0.332581 4 6 0 -1.697522 0.664472 -0.332587 5 6 0 0.545902 1.482289 0.589224 6 6 0 1.244083 0.732890 -0.273048 7 1 0 1.810151 -1.194698 -1.085482 8 1 0 0.479575 -2.557051 0.517755 9 1 0 -2.064139 -1.262198 0.491229 10 1 0 -2.065215 1.260533 0.491215 11 1 0 0.477377 2.557403 0.517821 12 1 0 1.809118 1.196235 -1.085455 13 1 0 -1.363306 -1.257449 -1.174962 14 1 0 -1.364374 1.256364 -1.174973 15 1 0 0.025213 -1.077139 1.447104 16 1 0 0.024293 1.077077 1.447136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.943013 2.559632 0.000000 4 C 3.257305 3.239624 1.330305 0.000000 5 C 2.476760 2.964171 3.239532 2.559592 0.000000 6 C 1.464750 2.476760 3.257251 2.943003 1.338868 7 H 1.092684 2.117095 3.625791 4.040684 3.401357 8 H 2.131234 1.079658 3.006171 3.980081 4.040517 9 H 3.437137 2.622369 1.081266 2.127237 3.788685 10 H 3.938195 3.788801 2.127237 1.081267 2.622349 11 H 3.468941 4.040517 3.979969 3.006088 1.079658 12 H 2.167044 3.401356 4.040628 3.625755 2.117095 13 H 2.809169 2.610081 1.082099 2.124871 3.776718 14 H 3.402031 3.776806 2.124871 1.082099 2.610094 15 H 2.136676 1.082721 2.510442 3.027924 2.749136 16 H 2.778628 2.749136 3.027842 2.510439 1.082721 6 7 8 9 10 6 C 0.000000 7 H 2.167044 0.000000 8 H 3.468941 2.489339 0.000000 9 H 3.938125 4.183384 2.854440 0.000000 10 H 3.437144 4.851040 4.588094 2.522731 0.000000 11 H 2.131234 4.292450 5.114454 4.587958 2.854357 12 H 1.092684 2.390933 4.292450 4.850974 4.183357 13 H 3.401967 3.175338 2.819657 1.807590 3.099848 14 H 2.809189 4.011649 4.561536 3.099848 1.807589 15 H 2.778628 3.100615 1.805622 2.305067 3.278463 16 H 2.136676 3.842448 3.778613 3.278341 2.305100 11 12 13 14 15 11 H 0.000000 12 H 2.489339 0.000000 13 H 4.561439 4.011590 0.000000 14 H 2.819628 3.175324 2.513814 0.000000 15 H 3.778613 3.842448 2.972495 3.775113 0.000000 16 H 1.805623 3.100615 3.775029 2.972541 2.154217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1052379 3.2384626 2.1509999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6080176378 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.832149415069E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 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 0.001364954 -0.000235287 0.000286138 2 6 0.008360810 -0.002628654 0.003345149 3 6 -0.010130670 0.000096352 -0.003698338 4 6 -0.010130485 -0.000105103 -0.003698411 5 6 0.008359427 0.002635860 0.003345621 6 6 0.001365051 0.000236502 0.000286212 7 1 0.000077442 0.000088773 -0.000074789 8 1 0.001293530 -0.000235782 0.000505589 9 1 -0.000721729 -0.000016206 -0.000274308 10 1 -0.000721687 0.000015594 -0.000274304 11 1 0.001293389 0.000236892 0.000505630 12 1 0.000077535 -0.000088712 -0.000074796 13 1 -0.000609252 -0.000011261 -0.000191522 14 1 -0.000609238 0.000010717 -0.000191533 15 1 0.000365569 -0.000330960 0.000101810 16 1 0.000365353 0.000331274 0.000101851 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130670 RMS 0.002955161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372627 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13461 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247358 -0.732231 -0.272536 2 6 0 0.562197 -1.486420 0.595188 3 6 0 -1.715315 -0.665605 -0.339218 4 6 0 -1.715879 0.664228 -0.339224 5 6 0 0.560921 1.486841 0.595227 6 6 0 1.246728 0.733264 -0.272518 7 1 0 1.811922 -1.192860 -1.087163 8 1 0 0.506983 -2.562603 0.528319 9 1 0 -2.079908 -1.262522 0.485222 10 1 0 -2.080983 1.260843 0.485208 11 1 0 0.504781 2.562978 0.528386 12 1 0 1.810891 1.194399 -1.087136 13 1 0 -1.376501 -1.257745 -1.179082 14 1 0 -1.377569 1.256648 -1.179094 15 1 0 0.033254 -1.084022 1.449604 16 1 0 0.032330 1.083967 1.449636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338354 0.000000 3 C 2.964172 2.594978 0.000000 4 C 3.276480 3.269257 1.329833 0.000000 5 C 2.479615 2.973261 3.269168 2.594940 0.000000 6 C 1.465495 2.479615 3.276427 2.964162 1.338354 7 H 1.092945 2.116198 3.644012 4.056300 3.402387 8 H 2.130677 1.079671 3.047922 4.013251 4.050355 9 H 3.453419 2.653854 1.081175 2.127109 3.813801 10 H 3.952768 3.813915 2.127109 1.081175 2.653834 11 H 3.471498 4.050355 4.013142 3.047841 1.079671 12 H 2.166344 3.402387 4.056245 3.643976 2.116198 13 H 2.825354 2.637968 1.082034 2.124740 3.799280 14 H 3.415806 3.799367 2.124740 1.082034 2.637982 15 H 2.136252 1.082465 2.536227 3.052172 2.760023 16 H 2.782220 2.760023 3.052092 2.536226 1.082466 6 7 8 9 10 6 C 0.000000 7 H 2.166344 0.000000 8 H 3.471498 2.487739 0.000000 9 H 3.952700 4.198046 2.895526 0.000000 10 H 3.453425 4.862892 4.617159 2.523366 0.000000 11 H 2.130677 4.292428 5.125581 4.617026 2.895443 12 H 1.092945 2.387260 4.292427 4.862827 4.198019 13 H 3.415743 3.190408 2.857513 1.806851 3.099910 14 H 2.825375 4.022611 4.588406 3.099910 1.806851 15 H 2.782221 3.100111 1.805376 2.329667 3.301280 16 H 2.136252 3.845288 3.790988 3.301160 2.329699 11 12 13 14 15 11 H 0.000000 12 H 2.487739 0.000000 13 H 4.588310 4.022553 0.000000 14 H 2.857486 3.190393 2.514393 0.000000 15 H 3.790988 3.845289 2.987905 3.791993 0.000000 16 H 1.805377 3.100111 3.791910 2.987952 2.167989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0856450 3.1842509 2.1248763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2727262862 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.816435685892E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 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 0.001371412 -0.000171123 0.000298802 2 6 0.007329410 -0.002135905 0.002885389 3 6 -0.009014443 0.000063755 -0.003236060 4 6 -0.009014258 -0.000071524 -0.003236110 5 6 0.007328299 0.002142215 0.002885779 6 6 0.001371506 0.000172321 0.000298883 7 1 0.000073793 0.000074633 -0.000062695 8 1 0.001122803 -0.000181115 0.000426927 9 1 -0.000680024 -0.000011542 -0.000250898 10 1 -0.000679985 0.000010966 -0.000250894 11 1 0.001122710 0.000182077 0.000426964 12 1 0.000073872 -0.000074574 -0.000062698 13 1 -0.000563256 -0.000007906 -0.000176613 14 1 -0.000563239 0.000007406 -0.000176621 15 1 0.000360794 -0.000285580 0.000114905 16 1 0.000360604 0.000285894 0.000114940 ------------------------------------------------------------------- Cartesian Forces: Max 0.009014443 RMS 0.002605595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.39589 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250376 -0.732527 -0.271920 2 6 0 0.577099 -1.490564 0.601061 3 6 0 -1.733832 -0.665420 -0.345793 4 6 0 -1.734396 0.664027 -0.345800 5 6 0 0.575821 1.490998 0.601101 6 6 0 1.249746 0.733562 -0.271902 7 1 0 1.813823 -1.191124 -1.088795 8 1 0 0.533760 -2.567567 0.538382 9 1 0 -2.096666 -1.262772 0.479007 10 1 0 -2.097740 1.261080 0.478993 11 1 0 0.531556 2.567965 0.538449 12 1 0 1.812794 1.192664 -1.088769 13 1 0 -1.390259 -1.257994 -1.183343 14 1 0 -1.391327 1.256885 -1.183355 15 1 0 0.042228 -1.090672 1.452660 16 1 0 0.041300 1.090625 1.452694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337916 0.000000 3 C 2.985876 2.630170 0.000000 4 C 3.296162 3.298760 1.329447 0.000000 5 C 2.482187 2.981563 3.298673 2.630134 0.000000 6 C 1.466089 2.482188 3.296110 2.985866 1.337916 7 H 1.093193 2.115364 3.662550 4.072283 3.403261 8 H 2.130141 1.079695 3.088997 4.045925 4.059268 9 H 3.470985 2.686225 1.081098 2.126993 3.839316 10 H 3.968402 3.839428 2.126993 1.081099 2.686205 11 H 3.473708 4.059268 4.045818 3.088918 1.079695 12 H 2.165621 3.403261 4.072228 3.662515 2.115364 13 H 2.842492 2.666211 1.081978 2.124635 3.821867 14 H 3.430315 3.821951 2.124635 1.081978 2.666226 15 H 2.135899 1.082230 2.563135 3.077307 2.770360 16 H 2.785684 2.770360 3.077229 2.563135 1.082230 6 7 8 9 10 6 C 0.000000 7 H 2.165621 0.000000 8 H 3.473708 2.486134 0.000000 9 H 3.968335 4.213675 2.936862 0.000000 10 H 3.470991 4.875612 4.646165 2.523852 0.000000 11 H 2.130141 4.292189 5.135533 4.646034 2.936780 12 H 1.093193 2.383789 4.292189 4.875548 4.213648 13 H 3.430254 3.206174 2.895024 1.806222 3.099939 14 H 2.842512 4.034188 4.614842 3.099939 1.806222 15 H 2.785685 3.099618 1.805194 2.356372 3.325391 16 H 2.135899 3.848036 3.802742 3.325273 2.356403 11 12 13 14 15 11 H 0.000000 12 H 2.486134 0.000000 13 H 4.614748 4.034131 0.000000 14 H 2.894999 3.206159 2.514879 0.000000 15 H 3.802743 3.848037 3.004750 3.809813 0.000000 16 H 1.805195 3.099618 3.809732 3.004798 2.181297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0676135 3.1303347 2.0989604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9395557184 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.802602096146E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 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 0.001373999 -0.000124722 0.000303383 2 6 0.006380802 -0.001697349 0.002471075 3 6 -0.007984673 0.000041057 -0.002812552 4 6 -0.007984492 -0.000047925 -0.002812584 5 6 0.006379942 0.001702839 0.002471394 6 6 0.001374091 0.000125907 0.000303465 7 1 0.000069042 0.000061337 -0.000053211 8 1 0.000956762 -0.000135161 0.000354974 9 1 -0.000632276 -0.000007938 -0.000226727 10 1 -0.000632240 0.000007403 -0.000226724 11 1 0.000956706 0.000135981 0.000355005 12 1 0.000069109 -0.000061281 -0.000053209 13 1 -0.000513581 -0.000005398 -0.000159384 14 1 -0.000513563 0.000004943 -0.000159390 15 1 0.000350266 -0.000238537 0.000122228 16 1 0.000350104 0.000238843 0.000122256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984673 RMS 0.002285592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65717 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253824 -0.732761 -0.271216 2 6 0 0.591864 -1.494281 0.606802 3 6 0 -1.752536 -0.665269 -0.352301 4 6 0 -1.753100 0.663860 -0.352308 5 6 0 0.590584 1.494728 0.606843 6 6 0 1.253194 0.733800 -0.271198 7 1 0 1.815853 -1.189516 -1.090407 8 1 0 0.559609 -2.571916 0.547886 9 1 0 -2.114363 -1.262958 0.472615 10 1 0 -2.115435 1.261250 0.472602 11 1 0 0.557402 2.572336 0.547955 12 1 0 1.814825 1.191058 -1.090380 13 1 0 -1.404503 -1.258205 -1.187689 14 1 0 -1.405570 1.257083 -1.187701 15 1 0 0.052139 -1.096921 1.456249 16 1 0 0.051206 1.096882 1.456283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337542 0.000000 3 C 3.008211 2.665212 0.000000 4 C 3.316432 3.328111 1.329129 0.000000 5 C 2.484468 2.989009 3.328026 2.665177 0.000000 6 C 1.466561 2.484469 3.316381 3.008202 1.337542 7 H 1.093423 2.114603 3.681445 4.088669 3.403984 8 H 2.129637 1.079726 3.129162 4.077894 4.067189 9 H 3.489853 2.719408 1.081035 2.126884 3.865176 10 H 3.985129 3.865286 2.126884 1.081035 2.719389 11 H 3.475588 4.067189 4.077789 3.129086 1.079726 12 H 2.164909 3.403984 4.088616 3.681410 2.114604 13 H 2.860545 2.694701 1.081931 2.124551 3.844393 14 H 3.445548 3.844476 2.124551 1.081931 2.694716 15 H 2.135602 1.082016 2.591144 3.103242 2.779939 16 H 2.788932 2.779938 3.103166 2.591145 1.082016 6 7 8 9 10 6 C 0.000000 7 H 2.164909 0.000000 8 H 3.475588 2.484589 0.000000 9 H 3.985064 4.230251 2.978113 0.000000 10 H 3.489858 4.889200 4.674900 2.524209 0.000000 11 H 2.129637 4.291790 5.144252 4.674771 2.978034 12 H 1.093423 2.380574 4.291789 4.889137 4.230223 13 H 3.445489 3.222557 2.931858 1.805694 3.099943 14 H 2.860565 4.046342 4.640628 3.099943 1.805694 15 H 2.788933 3.099148 1.805064 2.385127 3.350658 16 H 2.135602 3.850614 3.813625 3.350543 2.385158 11 12 13 14 15 11 H 0.000000 12 H 2.484590 0.000000 13 H 4.640537 4.046286 0.000000 14 H 2.931834 3.222542 2.515289 0.000000 15 H 3.813625 3.850614 3.022949 3.828410 0.000000 16 H 1.805065 3.099148 3.828330 3.022997 2.193804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0512120 3.0767057 2.0732571 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6090016964 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000237 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.790495917137E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 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 0.001369656 -0.000091017 0.000299622 2 6 0.005515545 -0.001312305 0.002101238 3 6 -0.007041052 0.000025344 -0.002427652 4 6 -0.007040878 -0.000031392 -0.002427671 5 6 0.005514912 0.001317045 0.002101497 6 6 0.001369743 0.000092192 0.000299703 7 1 0.000064250 0.000049009 -0.000045305 8 1 0.000801085 -0.000097798 0.000291196 9 1 -0.000581235 -0.000005232 -0.000202773 10 1 -0.000581201 0.000004742 -0.000202771 11 1 0.000801057 0.000098483 0.000291223 12 1 0.000064306 -0.000048957 -0.000045302 13 1 -0.000462850 -0.000003537 -0.000141102 14 1 -0.000462830 0.000003129 -0.000141106 15 1 0.000334810 -0.000192183 0.000124590 16 1 0.000334681 0.000192477 0.000124613 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041052 RMS 0.001995078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.91844 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257759 -0.732947 -0.270429 2 6 0 0.606471 -1.497534 0.612405 3 6 0 -1.771449 -0.665145 -0.358732 4 6 0 -1.772012 0.663720 -0.358739 5 6 0 0.605190 1.497993 0.612447 6 6 0 1.257130 0.733988 -0.270410 7 1 0 1.818035 -1.188065 -1.092008 8 1 0 0.584275 -2.575632 0.556807 9 1 0 -2.132953 -1.263088 0.466075 10 1 0 -2.134025 1.261364 0.466062 11 1 0 0.582067 2.576074 0.556877 12 1 0 1.817009 1.189609 -1.091981 13 1 0 -1.419165 -1.258387 -1.192067 14 1 0 -1.420232 1.257252 -1.192080 15 1 0 0.062965 -1.102605 1.460332 16 1 0 0.062029 1.102576 1.460367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337223 0.000000 3 C 3.031254 2.700089 0.000000 4 C 3.337363 3.357279 1.328865 0.000000 5 C 2.486445 2.995527 3.357196 2.700056 0.000000 6 C 1.466935 2.486445 3.337314 3.031244 1.337223 7 H 1.093633 2.113925 3.700747 4.105512 3.404566 8 H 2.129176 1.079760 3.168218 4.108980 4.074059 9 H 3.510046 2.753329 1.080985 2.126778 3.891326 10 H 4.002986 3.891433 2.126778 1.080985 2.753310 11 H 3.477156 4.074059 4.108878 3.168144 1.079760 12 H 2.164238 3.404566 4.105459 3.700713 2.113925 13 H 2.879484 2.723328 1.081890 2.124484 3.866770 14 H 3.461498 3.866850 2.124484 1.081890 2.723344 15 H 2.135349 1.081826 2.620199 3.129867 2.788553 16 H 2.791875 2.788552 3.129792 2.620200 1.081826 6 7 8 9 10 6 C 0.000000 7 H 2.164238 0.000000 8 H 3.477156 2.483162 0.000000 9 H 4.002922 4.247771 3.018995 0.000000 10 H 3.510049 4.903678 4.703183 2.524452 0.000000 11 H 2.129176 4.291291 5.151706 4.703056 3.018917 12 H 1.093633 2.377675 4.291291 4.903617 4.247742 13 H 3.461439 3.239509 2.967738 1.805257 3.099929 14 H 2.879504 4.059059 4.665581 3.099929 1.805257 15 H 2.791876 3.098711 1.804974 2.415856 3.376935 16 H 2.135348 3.852948 3.823398 3.376822 2.415886 11 12 13 14 15 11 H 0.000000 12 H 2.483163 0.000000 13 H 4.665492 4.059005 0.000000 14 H 2.967716 3.239494 2.515638 0.000000 15 H 3.823398 3.852949 3.042400 3.847608 0.000000 16 H 1.804974 3.098711 3.847530 3.042449 2.205181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0365125 3.0233746 2.0477783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2815900656 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.779958762622E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 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 0.001355275 -0.000066342 0.000288051 2 6 0.004733427 -0.000980370 0.001774128 3 6 -0.006181752 0.000014585 -0.002080577 4 6 -0.006181593 -0.000019888 -0.002080589 5 6 0.004732996 0.000984436 0.001774336 6 6 0.001355359 0.000067500 0.000288126 7 1 0.000060201 0.000037834 -0.000038205 8 1 0.000659893 -0.000068337 0.000236359 9 1 -0.000529029 -0.000003255 -0.000179726 10 1 -0.000528999 0.000002809 -0.000179723 11 1 0.000659884 0.000068900 0.000236382 12 1 0.000060246 -0.000037785 -0.000038200 13 1 -0.000412903 -0.000002158 -0.000122699 14 1 -0.000412883 0.000001794 -0.000122702 15 1 0.000314988 -0.000148529 0.000122511 16 1 0.000314890 0.000148805 0.000122530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181752 RMS 0.001733487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508814 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.17971 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262232 -0.733092 -0.269566 2 6 0 0.620888 -1.500288 0.617860 3 6 0 -1.790581 -0.665044 -0.365072 4 6 0 -1.791144 0.663602 -0.365079 5 6 0 0.619605 1.500760 0.617902 6 6 0 1.261602 0.734138 -0.269547 7 1 0 1.820419 -1.186802 -1.093587 8 1 0 0.607563 -2.578711 0.565148 9 1 0 -2.152396 -1.263171 0.459414 10 1 0 -2.153467 1.261431 0.459401 11 1 0 0.605354 2.579173 0.565218 12 1 0 1.819395 1.188347 -1.093560 13 1 0 -1.434181 -1.258543 -1.196427 14 1 0 -1.435247 1.257395 -1.196440 15 1 0 0.074649 -1.107574 1.464848 16 1 0 0.073709 1.107555 1.464884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336950 0.000000 3 C 3.055065 2.734771 0.000000 4 C 3.359015 3.386220 1.328646 0.000000 5 C 2.488104 3.001048 3.386140 2.734739 0.000000 6 C 1.467230 2.488105 3.358967 3.055055 1.336950 7 H 1.093817 2.113338 3.720523 4.122876 3.405016 8 H 2.128766 1.079793 3.206015 4.139048 4.079830 9 H 3.531583 2.787908 1.080946 2.126675 3.917706 10 H 4.022003 3.917811 2.126675 1.080946 2.787889 11 H 3.478427 4.079830 4.138948 3.205942 1.079793 12 H 2.163638 3.405016 4.122825 3.720488 2.113338 13 H 2.899278 2.751978 1.081857 2.124431 3.888905 14 H 3.478150 3.888983 2.124431 1.081857 2.751996 15 H 2.135130 1.081661 2.650193 3.157037 2.796015 16 H 2.794438 2.796014 3.156964 2.650195 1.081661 6 7 8 9 10 6 C 0.000000 7 H 2.163638 0.000000 8 H 3.478427 2.481901 0.000000 9 H 4.021941 4.266252 3.059281 0.000000 10 H 3.531586 4.919083 4.730873 2.524602 0.000000 11 H 2.128767 4.290755 5.157884 4.730749 3.059205 12 H 1.093817 2.375149 4.290755 4.919024 4.266223 13 H 3.478093 3.257015 3.002451 1.804901 3.099905 14 H 2.899297 4.072351 4.689560 3.099905 1.804900 15 H 2.794439 3.098319 1.804911 2.448435 3.404057 16 H 2.135130 3.854976 3.831851 3.403946 2.448466 11 12 13 14 15 11 H 0.000000 12 H 2.481901 0.000000 13 H 4.689474 4.072298 0.000000 14 H 3.002430 3.256999 2.515939 0.000000 15 H 3.831851 3.854977 3.062963 3.867211 0.000000 16 H 1.804911 3.098319 3.867134 3.063012 2.215129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235802 2.9703768 2.0225417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9578889352 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.770831429036E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 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 0.001328368 -0.000048115 0.000270027 2 6 0.004033515 -0.000701181 0.001487311 3 6 -0.005404086 0.000007309 -0.001770153 4 6 -0.005403937 -0.000011941 -0.001770158 5 6 0.004033256 0.000704645 0.001487480 6 6 0.001328448 0.000049247 0.000270094 7 1 0.000057354 0.000028006 -0.000031426 8 1 0.000535801 -0.000045753 0.000190544 9 1 -0.000477333 -0.000001842 -0.000158081 10 1 -0.000477305 0.000001440 -0.000158079 11 1 0.000535806 0.000046210 0.000190564 12 1 0.000057391 -0.000027959 -0.000031421 13 1 -0.000365001 -0.000001126 -0.000104844 14 1 -0.000364980 0.000000805 -0.000104845 15 1 0.000291387 -0.000109239 0.000116486 16 1 0.000291317 0.000109494 0.000116501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404086 RMS 0.001499854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44097 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267282 -0.733206 -0.268636 2 6 0 0.635079 -1.502520 0.623153 3 6 0 -1.809935 -0.664961 -0.371303 4 6 0 -1.810497 0.663503 -0.371310 5 6 0 0.633796 1.503004 0.623196 6 6 0 1.266653 0.734256 -0.268617 7 1 0 1.823086 -1.185749 -1.095112 8 1 0 0.629353 -2.581161 0.572942 9 1 0 -2.172652 -1.263215 0.452657 10 1 0 -2.173721 1.261458 0.452644 11 1 0 0.627145 2.581641 0.573013 12 1 0 1.822063 1.187297 -1.095085 13 1 0 -1.449484 -1.258680 -1.200715 14 1 0 -1.450549 1.257519 -1.200728 15 1 0 0.087082 -1.111707 1.469706 16 1 0 0.086140 1.111699 1.469742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336717 0.000000 3 C 3.079686 2.769214 0.000000 4 C 3.381429 3.414887 1.328463 0.000000 5 C 2.489438 3.005524 3.414809 2.769183 0.000000 6 C 1.467462 2.489439 3.381382 3.079676 1.336717 7 H 1.093973 2.112851 3.740850 4.140839 3.405347 8 H 2.128414 1.079825 3.242461 4.168012 4.084477 9 H 3.554478 2.823064 1.080917 2.126574 3.944262 10 H 4.042206 3.944364 2.126574 1.080917 2.823045 11 H 3.479420 4.084477 4.167915 3.242391 1.079825 12 H 2.163130 3.405347 4.140789 3.740816 2.112851 13 H 2.919883 2.780532 1.081828 2.124389 3.910704 14 H 3.495481 3.910780 2.124389 1.081828 2.780550 15 H 2.134939 1.081521 2.680964 3.184574 2.802176 16 H 2.796556 2.802175 3.184504 2.680967 1.081521 6 7 8 9 10 6 C 0.000000 7 H 2.163130 0.000000 8 H 3.479420 2.480842 0.000000 9 H 4.042146 4.285733 3.098820 0.000000 10 H 3.554480 4.935467 4.757880 2.524673 0.000000 11 H 2.128414 4.290239 5.162803 4.757758 3.098745 12 H 1.093973 2.373047 4.290239 4.935409 4.285703 13 H 3.495426 3.275086 3.035850 1.804614 3.099873 14 H 2.919901 4.086245 4.712469 3.099873 1.804614 15 H 2.796557 3.097981 1.804866 2.482688 3.431844 16 H 2.134939 3.856647 3.838821 3.431736 2.482717 11 12 13 14 15 11 H 0.000000 12 H 2.480842 0.000000 13 H 4.712385 4.086194 0.000000 14 H 3.035831 3.275070 2.516199 0.000000 15 H 3.838821 3.856648 3.084442 3.886998 0.000000 16 H 1.804866 3.097981 3.886924 3.084491 2.223406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124598 2.9177739 1.9975671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6384778767 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.762958184256E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 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 0.001287579 -0.000034543 0.000247626 2 6 0.003413962 -0.000473913 0.001237749 3 6 -0.004704780 0.000002451 -0.001494898 4 6 -0.004704646 -0.000006482 -0.001494899 5 6 0.003413843 0.000476844 0.001237883 6 6 0.001287656 0.000035640 0.000247686 7 1 0.000055846 0.000019691 -0.000024767 8 1 0.000429950 -0.000028896 0.000153177 9 1 -0.000427468 -0.000000841 -0.000138191 10 1 -0.000427445 0.000000481 -0.000138189 11 1 0.000429964 0.000029261 0.000153194 12 1 0.000055874 -0.000019644 -0.000024762 13 1 -0.000319940 -0.000000334 -0.000087966 14 1 -0.000319921 0.000000053 -0.000087968 15 1 0.000264785 -0.000075576 0.000107157 16 1 0.000264740 0.000075807 0.000107168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704780 RMS 0.001292849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401410 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.70223 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272936 -0.733294 -0.267648 2 6 0 0.649010 -1.504224 0.628267 3 6 0 -1.829503 -0.664892 -0.377402 4 6 0 -1.830064 0.663417 -0.377409 5 6 0 0.647727 1.504720 0.628310 6 6 0 1.272308 0.734348 -0.267629 7 1 0 1.826139 -1.184923 -1.096533 8 1 0 0.649607 -2.583008 0.580241 9 1 0 -2.193687 -1.263229 0.445825 10 1 0 -2.194754 1.261455 0.445813 11 1 0 0.647398 2.583505 0.580313 12 1 0 1.825117 1.186473 -1.096505 13 1 0 -1.465000 -1.258800 -1.204876 14 1 0 -1.466064 1.257625 -1.204888 15 1 0 0.100108 -1.114930 1.474785 16 1 0 0.099164 1.114933 1.474822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336518 0.000000 3 C 3.105133 2.803368 0.000000 4 C 3.404624 3.443234 1.328310 0.000000 5 C 2.490448 3.008944 3.443158 2.803339 0.000000 6 C 1.467642 2.490449 3.404578 3.105124 1.336518 7 H 1.094099 2.112467 3.761821 4.159486 3.405571 8 H 2.128120 1.079852 3.277534 4.195847 4.088010 9 H 3.578736 2.858722 1.080898 2.126476 3.970954 10 H 4.063610 3.971053 2.126477 1.080898 2.858703 11 H 3.480156 4.088010 4.195752 3.277466 1.079852 12 H 2.162733 3.405572 4.159436 3.761787 2.112467 13 H 2.941233 2.808858 1.081805 2.124357 3.932077 14 H 3.513446 3.932151 2.124357 1.081805 2.808876 15 H 2.134771 1.081405 2.712292 3.212274 2.806951 16 H 2.798193 2.806950 3.212206 2.712295 1.081405 6 7 8 9 10 6 C 0.000000 7 H 2.162733 0.000000 8 H 3.480156 2.480008 0.000000 9 H 4.063551 4.306274 3.137547 0.000000 10 H 3.578737 4.952896 4.784177 2.524684 0.000000 11 H 2.128121 4.289789 5.166513 4.784058 3.137473 12 H 1.094098 2.371396 4.289789 4.952839 4.306244 13 H 3.513393 3.293751 3.067854 1.804388 3.099838 14 H 2.941251 4.100779 4.734259 3.099838 1.804388 15 H 2.798194 3.097702 1.804830 2.518381 3.460113 16 H 2.134771 3.857933 3.844220 3.460007 2.518410 11 12 13 14 15 11 H 0.000000 12 H 2.480008 0.000000 13 H 4.734177 4.100729 0.000000 14 H 3.067837 3.293735 2.516426 0.000000 15 H 3.844220 3.857933 3.106581 3.906733 0.000000 16 H 1.804830 3.097702 3.906661 3.106629 2.229863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031582 2.8656511 1.9728713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3238811283 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.756190511505E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 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 0.001233004 -0.000024379 0.000223336 2 6 0.002871729 -0.000296687 0.001021917 3 6 -0.004080063 -0.000000774 -0.001253015 4 6 -0.004079945 -0.000002721 -0.001253015 5 6 0.002871715 0.000299152 0.001022024 6 6 0.001233076 0.000025431 0.000223388 7 1 0.000055519 0.000012978 -0.000018265 8 1 0.000342117 -0.000016674 0.000123149 9 1 -0.000380450 -0.000000124 -0.000120296 10 1 -0.000380429 -0.000000196 -0.000120294 11 1 0.000342137 0.000016964 0.000123162 12 1 0.000055542 -0.000012933 -0.000018260 13 1 -0.000278161 0.000000302 -0.000072302 14 1 -0.000278143 -0.000000547 -0.000072302 15 1 0.000236189 -0.000048305 0.000095382 16 1 0.000236164 0.000048511 0.000095390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080063 RMS 0.001110789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335570 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.96350 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279207 -0.733361 -0.266608 2 6 0 0.662648 -1.505418 0.633177 3 6 0 -1.849270 -0.664836 -0.383345 4 6 0 -1.849831 0.663344 -0.383351 5 6 0 0.661365 1.505926 0.633221 6 6 0 1.278579 0.734421 -0.266588 7 1 0 1.829701 -1.184323 -1.097781 8 1 0 0.668363 -2.584295 0.587097 9 1 0 -2.215481 -1.263220 0.438933 10 1 0 -2.216548 1.261427 0.438921 11 1 0 0.666155 2.584808 0.587170 12 1 0 1.828681 1.185876 -1.097753 13 1 0 -1.480641 -1.258906 -1.208847 14 1 0 -1.481704 1.257717 -1.208860 15 1 0 0.113529 -1.117231 1.479944 16 1 0 0.112583 1.117246 1.479981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336350 0.000000 3 C 3.131404 2.837187 0.000000 4 C 3.428599 3.471226 1.328180 0.000000 5 C 2.491149 3.011344 3.471152 2.837159 0.000000 6 C 1.467782 2.491150 3.428555 3.131395 1.336350 7 H 1.094193 2.112186 3.783532 4.178904 3.405703 8 H 2.127886 1.079875 3.311277 4.222585 4.090486 9 H 3.604357 2.894826 1.080887 2.126382 3.997770 10 H 4.086227 3.997867 2.126382 1.080887 2.894808 11 H 3.480663 4.090486 4.222493 3.311211 1.079875 12 H 2.162451 3.405703 4.178856 3.783498 2.112186 13 H 2.963238 2.836814 1.081786 2.124333 3.952936 14 H 3.531977 3.953007 2.124333 1.081786 2.836832 15 H 2.134621 1.081312 2.743918 3.239922 2.810341 16 H 2.799344 2.810341 3.239856 2.743921 1.081312 6 7 8 9 10 6 C 0.000000 7 H 2.162451 0.000000 8 H 3.480663 2.479404 0.000000 9 H 4.086170 4.327957 3.175491 0.000000 10 H 3.604357 4.971446 4.809807 2.524648 0.000000 11 H 2.127886 4.289435 5.169103 4.809690 3.175419 12 H 1.094193 2.370200 4.289435 4.971391 4.327926 13 H 3.531926 3.313045 3.098433 1.804214 3.099803 14 H 2.963255 4.115982 4.754925 3.099803 1.804214 15 H 2.799345 3.097485 1.804796 2.555250 3.488696 16 H 2.134621 3.858830 3.848056 3.488593 2.555278 11 12 13 14 15 11 H 0.000000 12 H 2.479404 0.000000 13 H 4.754845 4.115935 0.000000 14 H 3.098418 3.313028 2.516624 0.000000 15 H 3.848056 3.858830 3.129065 3.926171 0.000000 16 H 1.804797 3.097485 3.926100 3.129113 2.234477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956301 2.8141097 1.9484612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0144833998 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.750390099201E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 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 0.001166204 -0.000016752 0.000199599 2 6 0.002402392 -0.000166063 0.000836036 3 6 -0.003525642 -0.000002947 -0.001042367 4 6 -0.003525538 -0.000000072 -0.001042366 5 6 0.002402454 0.000168125 0.000836121 6 6 0.001166272 0.000017746 0.000199643 7 1 0.000056013 0.000007861 -0.000012104 8 1 0.000270962 -0.000008158 0.000099055 9 1 -0.000336993 0.000000423 -0.000104547 10 1 -0.000336974 -0.000000706 -0.000104545 11 1 0.000270983 0.000008388 0.000099066 12 1 0.000056030 -0.000007814 -0.000012100 13 1 -0.000239837 0.000000854 -0.000057918 14 1 -0.000239820 -0.000001065 -0.000057918 15 1 0.000206752 -0.000027628 0.000082169 16 1 0.000206743 0.000027809 0.000082176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525642 RMS 0.000951697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.22476 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286094 -0.733412 -0.265513 2 6 0 0.675967 -1.506150 0.637853 3 6 0 -1.869219 -0.664789 -0.389105 4 6 0 -1.869780 0.663280 -0.389112 5 6 0 0.674684 1.506669 0.637897 6 6 0 1.285466 0.734477 -0.265493 7 1 0 1.833904 -1.183935 -1.098781 8 1 0 0.685727 -2.585090 0.593547 9 1 0 -2.238037 -1.263195 0.431985 10 1 0 -2.239103 1.261383 0.431973 11 1 0 0.683520 2.585619 0.593621 12 1 0 1.832884 1.185491 -1.098753 13 1 0 -1.496301 -1.259000 -1.212559 14 1 0 -1.497363 1.257797 -1.212572 15 1 0 0.127122 -1.118670 1.485028 16 1 0 0.126176 1.118697 1.485066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336207 0.000000 3 C 3.158478 2.870628 0.000000 4 C 3.453340 3.498844 1.328069 0.000000 5 C 2.491573 3.012820 3.498773 2.870601 0.000000 6 C 1.467889 2.491573 3.453297 3.158468 1.336207 7 H 1.094259 2.111998 3.806083 4.199179 3.405758 8 H 2.127707 1.079894 3.343787 4.248310 4.092015 9 H 3.631346 2.931353 1.080882 2.126293 4.024736 10 H 4.110073 4.024830 2.126293 1.080882 2.931335 11 H 3.480972 4.092015 4.248220 3.343724 1.079894 12 H 2.162281 3.405759 4.199132 3.806050 2.111999 13 H 2.985776 2.864238 1.081772 2.124315 3.973197 14 H 3.550981 3.973266 2.124315 1.081772 2.864256 15 H 2.134487 1.081239 2.775565 3.267317 2.812448 16 H 2.800043 2.812447 3.267253 2.775570 1.081239 6 7 8 9 10 6 C 0.000000 7 H 2.162281 0.000000 8 H 3.480972 2.479017 0.000000 9 H 4.110018 4.350889 3.212772 0.000000 10 H 3.631345 4.991209 4.834883 2.524579 0.000000 11 H 2.127707 4.289188 5.170709 4.834769 3.212702 12 H 1.094259 2.369426 4.289188 4.991155 4.350857 13 H 3.550931 3.332993 3.127584 1.804084 3.099769 14 H 2.985793 4.131869 4.774488 3.099769 1.804084 15 H 2.800043 3.097327 1.804762 2.593022 3.517470 16 H 2.134487 3.859366 3.850447 3.517370 2.593050 11 12 13 14 15 11 H 0.000000 12 H 2.479017 0.000000 13 H 4.774411 4.131823 0.000000 14 H 3.127570 3.332976 2.516797 0.000000 15 H 3.850447 3.859367 3.151535 3.945072 0.000000 16 H 1.804762 3.097327 3.945004 3.151584 2.237367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897700 2.7632578 1.9243290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7104607615 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000125 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.745430823669E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 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 0.001089920 -0.000011036 0.000178300 2 6 0.002000197 -0.000076779 0.000676399 3 6 -0.003036679 -0.000004497 -0.000860489 4 6 -0.003036591 0.000001896 -0.000860488 5 6 0.002000302 0.000078497 0.000676467 6 6 0.001089982 0.000011965 0.000178337 7 1 0.000056876 0.000004221 -0.000006516 8 1 0.000214388 -0.000002589 0.000079479 9 1 -0.000297532 0.000000902 -0.000091020 10 1 -0.000297516 -0.000001152 -0.000091019 11 1 0.000214410 0.000002771 0.000079487 12 1 0.000056888 -0.000004173 -0.000006513 13 1 -0.000204966 0.000001387 -0.000044753 14 1 -0.000204951 -0.000001568 -0.000044752 15 1 0.000177635 -0.000013185 0.000068538 16 1 0.000177636 0.000013340 0.000068543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036679 RMS 0.000813402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.48602 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293585 -0.733450 -0.264351 2 6 0 0.688946 -1.506496 0.642257 3 6 0 -1.889332 -0.664750 -0.394658 4 6 0 -1.889892 0.663224 -0.394664 5 6 0 0.687664 1.507026 0.642302 6 6 0 1.292957 0.734522 -0.264331 7 1 0 1.838877 -1.183726 -1.099456 8 1 0 0.701847 -2.585483 0.599593 9 1 0 -2.261390 -1.263159 0.424970 10 1 0 -2.262454 1.261327 0.424957 11 1 0 0.699642 2.586025 0.599667 12 1 0 1.837858 1.185287 -1.099428 13 1 0 -1.511848 -1.259082 -1.215929 14 1 0 -1.512909 1.257866 -1.215942 15 1 0 0.140657 -1.119373 1.489885 16 1 0 0.139712 1.119411 1.489923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336086 0.000000 3 C 3.186324 2.903661 0.000000 4 C 3.478822 3.526088 1.327975 0.000000 5 C 2.491765 3.013522 3.526019 2.903635 0.000000 6 C 1.467972 2.491765 3.478780 3.186314 1.336086 7 H 1.094300 2.111891 3.829571 4.220388 3.405754 8 H 2.127576 1.079907 3.375197 4.273143 4.092757 9 H 3.659727 2.968318 1.080884 2.126209 4.051923 10 H 4.135178 4.052015 2.126209 1.080884 2.968300 11 H 3.481122 4.092756 4.273056 3.375135 1.079907 12 H 2.162207 3.405754 4.220342 3.829538 2.111891 13 H 3.008695 2.890945 1.081763 2.124301 3.992772 14 H 3.570332 3.992839 2.124301 1.081763 2.890964 15 H 2.134367 1.081184 2.806963 3.294284 2.813465 16 H 2.800356 2.813465 3.294222 2.806968 1.081184 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 4.135124 4.375200 3.249586 0.000000 10 H 3.659726 5.012289 4.859581 2.524487 0.000000 11 H 2.127576 4.289044 5.171508 4.859470 3.249517 12 H 1.094300 2.369014 4.289044 5.012237 4.375168 13 H 3.570284 3.353595 3.155298 1.803990 3.099739 14 H 3.008710 4.148422 4.792978 3.099739 1.803990 15 H 2.800357 3.097221 1.804725 2.631454 3.546371 16 H 2.134367 3.859597 3.851613 3.546274 2.631481 11 12 13 14 15 11 H 0.000000 12 H 2.478816 0.000000 13 H 4.792904 4.148379 0.000000 14 H 3.155285 3.353578 2.516948 0.000000 15 H 3.851614 3.859597 3.173598 3.963212 0.000000 16 H 1.804725 3.097221 3.963145 3.173646 2.238785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854170 2.7132009 1.9004515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4117616884 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.741199590701E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 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 0.001007582 -0.000006730 0.000160391 2 6 0.001658364 -0.000021870 0.000539696 3 6 -0.002607939 -0.000005755 -0.000704665 4 6 -0.002607864 0.000003521 -0.000704663 5 6 0.001658492 0.000023295 0.000539750 6 6 0.001007635 0.000007589 0.000160419 7 1 0.000057693 0.000001849 -0.000001677 8 1 0.000169955 0.000000669 0.000063243 9 1 -0.000262217 0.000001410 -0.000079755 10 1 -0.000262204 -0.000001630 -0.000079754 11 1 0.000169977 -0.000000524 0.000063250 12 1 0.000057702 -0.000001801 -0.000001674 13 1 -0.000173433 0.000001978 -0.000032630 14 1 -0.000173419 -0.000002131 -0.000032630 15 1 0.000149835 -0.000004129 0.000055347 16 1 0.000149842 0.000004260 0.000055352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607939 RMS 0.000693692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.74729 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301666 -0.733478 -0.263103 2 6 0 0.701570 -1.506551 0.646344 3 6 0 -1.909590 -0.664719 -0.399974 4 6 0 -1.910149 0.663175 -0.399981 5 6 0 0.700289 1.507092 0.646389 6 6 0 1.301039 0.734557 -0.263083 7 1 0 1.844745 -1.183656 -1.099732 8 1 0 0.716887 -2.585575 0.605201 9 1 0 -2.285615 -1.263117 0.417858 10 1 0 -2.286678 1.261264 0.417845 11 1 0 0.714684 2.586130 0.605276 12 1 0 1.843727 1.185221 -1.099703 13 1 0 -1.527118 -1.259153 -1.218854 14 1 0 -1.528178 1.257923 -1.218867 15 1 0 0.153911 -1.119518 1.494368 16 1 0 0.152966 1.119568 1.494407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335984 0.000000 3 C 3.214907 2.936259 0.000000 4 C 3.505016 3.552968 1.327894 0.000000 5 C 2.491784 3.013644 3.552901 2.936234 0.000000 6 C 1.468035 2.491784 3.504975 3.214898 1.335984 7 H 1.094322 2.111845 3.854087 4.242601 3.405707 8 H 2.127483 1.079917 3.405650 4.297219 4.092909 9 H 3.689554 3.005784 1.080890 2.126131 4.079449 10 H 4.161598 4.079539 2.126131 1.080890 3.005766 11 H 3.481154 4.092909 4.297134 3.405590 1.079917 12 H 2.162206 3.405707 4.242557 3.854054 2.111845 13 H 3.031800 2.916713 1.081758 2.124291 4.011557 14 H 3.589872 4.011621 2.124291 1.081758 2.916732 15 H 2.134262 1.081143 2.837853 3.320677 2.813659 16 H 2.800381 2.813659 3.320617 2.837859 1.081143 6 7 8 9 10 6 C 0.000000 7 H 2.162206 0.000000 8 H 3.481154 2.478757 0.000000 9 H 4.161546 4.401053 3.286185 0.000000 10 H 3.689552 5.034811 4.884125 2.524381 0.000000 11 H 2.127483 4.288983 5.171706 4.884017 3.286118 12 H 1.094322 2.368877 4.288983 5.034761 4.401020 13 H 3.589826 3.374811 3.181530 1.803928 3.099713 14 H 3.031815 4.165587 4.810408 3.099713 1.803928 15 H 2.800381 3.097158 1.804685 2.670352 3.575402 16 H 2.134262 3.859599 3.851854 3.575307 2.670379 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 4.810336 4.165545 0.000000 14 H 3.181518 3.374794 2.517077 0.000000 15 H 3.851854 3.859600 3.194829 3.980363 0.000000 16 H 1.804685 3.097158 3.980299 3.194877 2.239086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823745 2.6640367 1.8767949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1181666653 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.737596121692E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 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 0.000922754 -0.000003480 0.000145858 2 6 0.001369593 0.000006780 0.000423150 3 6 -0.002233907 -0.000006996 -0.000572043 4 6 -0.002233846 0.000005082 -0.000572042 5 6 0.001369724 -0.000005602 0.000423195 6 6 0.000922802 0.000004266 0.000145881 7 1 0.000058163 0.000000474 0.000002326 8 1 0.000135236 0.000002199 0.000049545 9 1 -0.000230987 0.000002059 -0.000070791 10 1 -0.000230975 -0.000002252 -0.000070790 11 1 0.000135255 -0.000002084 0.000049551 12 1 0.000058170 -0.000000425 0.000002329 13 1 -0.000145100 0.000002714 -0.000021284 14 1 -0.000145088 -0.000002843 -0.000021283 15 1 0.000124098 0.000000714 0.000043197 16 1 0.000124108 -0.000000606 0.000043201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233907 RMS 0.000590432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002392927 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.00855 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310323 -0.733499 -0.261746 2 6 0 0.713821 -1.506418 0.650065 3 6 0 -1.929975 -0.664693 -0.405026 4 6 0 -1.930534 0.663132 -0.405032 5 6 0 0.712541 1.506970 0.650111 6 6 0 1.309697 0.734585 -0.261726 7 1 0 1.851626 -1.183676 -1.099536 8 1 0 0.731002 -2.585474 0.610310 9 1 0 -2.310834 -1.263072 0.410595 10 1 0 -2.311896 1.261198 0.410582 11 1 0 0.728801 2.586041 0.610386 12 1 0 1.850609 1.185247 -1.099508 13 1 0 -1.541902 -1.259214 -1.221204 14 1 0 -1.542961 1.257971 -1.221217 15 1 0 0.166669 -1.119301 1.498341 16 1 0 0.165726 1.119362 1.498380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244194 2.968396 0.000000 4 C 3.531892 3.579496 1.327824 0.000000 5 C 2.491691 3.013389 3.579431 2.968372 0.000000 6 C 1.468084 2.491692 3.531853 3.244185 1.335897 7 H 1.094332 2.111841 3.879716 4.265884 3.405636 8 H 2.127418 1.079925 3.435274 4.320664 4.092679 9 H 3.720923 3.043863 1.080901 2.126061 4.107468 10 H 4.189428 4.107556 2.126061 1.080901 3.043846 11 H 3.481110 4.092679 4.320581 3.435217 1.079925 12 H 2.162253 3.405636 4.265841 3.879683 2.111841 13 H 3.054853 2.941266 1.081759 2.124284 4.029406 14 H 3.609400 4.029468 2.124284 1.081759 2.941285 15 H 2.134173 1.081114 2.867995 3.346365 2.813320 16 H 2.800221 2.813320 3.346307 2.868001 1.081114 6 7 8 9 10 6 C 0.000000 7 H 2.162253 0.000000 8 H 3.481110 2.478793 0.000000 9 H 4.189378 4.428643 3.322861 0.000000 10 H 3.720921 5.058931 4.908769 2.524270 0.000000 11 H 2.127418 4.288979 5.171516 4.908662 3.322795 12 H 1.094332 2.368923 4.288979 5.058882 4.428610 13 H 3.609356 3.396549 3.206167 1.803895 3.099692 14 H 3.054867 4.183261 4.826746 3.099692 1.803895 15 H 2.800222 3.097127 1.804642 2.709592 3.604620 16 H 2.134173 3.859458 3.851496 3.604528 2.709619 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 4.826676 4.183221 0.000000 14 H 3.206157 3.396531 2.517185 0.000000 15 H 3.851496 3.859458 3.214766 3.996280 0.000000 16 H 1.804642 3.097127 3.996218 3.214815 2.238664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804427 2.6158542 1.8533252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8294232928 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 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=895192. 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) = 0.734531982099E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 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 0.000838684 -0.000001037 0.000133972 2 6 0.001126624 0.000017528 0.000324497 3 6 -0.001909079 -0.000008499 -0.000459779 4 6 -0.001909030 0.000006862 -0.000459779 5 6 0.001126746 -0.000016558 0.000324534 6 6 0.000838727 0.000001752 0.000133990 7 1 0.000058122 -0.000000196 0.000005516 8 1 0.000108054 0.000002561 0.000037936 9 1 -0.000203577 0.000002992 -0.000064227 10 1 -0.000203566 -0.000003163 -0.000064226 11 1 0.000108072 -0.000002469 0.000037940 12 1 0.000058127 0.000000245 0.000005517 13 1 -0.000119846 0.000003727 -0.000010339 14 1 -0.000119835 -0.000003834 -0.000010337 15 1 0.000100883 0.000002640 0.000032391 16 1 0.000100894 -0.000002552 0.000032394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909079 RMS 0.000501671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002825027 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.26981 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319546 -0.733513 -0.260255 2 6 0 0.725677 -1.506192 0.653368 3 6 0 -1.950464 -0.664671 -0.409778 4 6 0 -1.951021 0.663093 -0.409784 5 6 0 0.724398 1.506754 0.653415 6 6 0 1.318919 0.734608 -0.260235 7 1 0 1.859634 -1.183743 -1.098805 8 1 0 0.744318 -2.585274 0.614849 9 1 0 -2.337226 -1.263027 0.403097 10 1 0 -2.338286 1.261131 0.403085 11 1 0 0.742119 2.585853 0.614925 12 1 0 1.858617 1.185321 -1.098776 13 1 0 -1.555936 -1.259264 -1.222813 14 1 0 -1.556994 1.258008 -1.222826 15 1 0 0.178730 -1.118907 1.501674 16 1 0 0.177788 1.118979 1.501713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 3.274150 3.000027 0.000000 4 C 3.559421 3.605663 1.327764 0.000000 5 C 2.491543 3.012945 3.605600 3.000004 0.000000 6 C 1.468121 2.491544 3.559383 3.274140 1.335822 7 H 1.094334 2.111858 3.906537 4.290296 3.405555 8 H 2.127372 1.079931 3.464163 4.343572 4.092258 9 H 3.753984 3.082716 1.080917 2.125998 4.136168 10 H 4.218811 4.136253 2.125998 1.080917 3.082699 11 H 3.481028 4.092258 4.343492 3.464107 1.079931 12 H 2.162323 3.405555 4.290255 3.906504 2.111858 13 H 3.077552 2.964252 1.081767 2.124279 4.046110 14 H 3.628661 4.046170 2.124279 1.081767 2.964271 15 H 2.134100 1.081093 2.897144 3.371207 2.812719 16 H 2.799977 2.812719 3.371151 2.897151 1.081093 6 7 8 9 10 6 C 0.000000 7 H 2.162323 0.000000 8 H 3.481028 2.478877 0.000000 9 H 4.218762 4.458209 3.359924 0.000000 10 H 3.753981 5.084842 4.933775 2.524159 0.000000 11 H 2.127372 4.289005 5.171127 4.933671 3.359860 12 H 1.094334 2.369064 4.289005 5.084794 4.458176 13 H 3.628618 3.418654 3.229005 1.803889 3.099679 14 H 3.077565 4.201294 4.841891 3.099679 1.803889 15 H 2.799977 3.097116 1.804600 2.749123 3.634124 16 H 2.134100 3.859252 3.850841 3.634034 2.749150 11 12 13 14 15 11 H 0.000000 12 H 2.478877 0.000000 13 H 4.841824 4.201256 0.000000 14 H 3.228997 3.418636 2.517272 0.000000 15 H 3.850841 3.859252 3.232893 4.010656 0.000000 16 H 1.804600 3.097116 4.010596 3.232942 2.237886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794566 2.5687381 1.8300208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5454296741 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.731929251814E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 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 0.000757991 0.000000737 0.000123746 2 6 0.000922705 0.000017942 0.000241761 3 6 -0.001628172 -0.000010607 -0.000365156 4 6 -0.001628134 0.000009211 -0.000365156 5 6 0.000922812 -0.000017145 0.000241791 6 6 0.000758029 -0.000000093 0.000123761 7 1 0.000057519 -0.000000425 0.000008003 8 1 0.000086616 0.000002261 0.000028202 9 1 -0.000179559 0.000004422 -0.000060296 10 1 -0.000179549 -0.000004571 -0.000060294 11 1 0.000086631 -0.000002187 0.000028207 12 1 0.000057523 0.000000473 0.000008004 13 1 -0.000097621 0.000005213 0.000000730 14 1 -0.000097609 -0.000005300 0.000000731 15 1 0.000080404 0.000002847 0.000022981 16 1 0.000080414 -0.000002776 0.000022984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628172 RMS 0.000425666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003967086 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.53106 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329328 -0.733524 -0.258615 2 6 0 0.737102 -1.505943 0.656200 3 6 0 -1.971022 -0.664654 -0.414190 4 6 0 -1.971580 0.663058 -0.414196 5 6 0 0.735825 1.506514 0.656246 6 6 0 1.328702 0.734626 -0.258595 7 1 0 1.868876 -1.183823 -1.097475 8 1 0 0.756918 -2.585048 0.618750 9 1 0 -2.365026 -1.262986 0.395245 10 1 0 -2.366086 1.261067 0.395233 11 1 0 0.754721 2.585637 0.618827 12 1 0 1.867860 1.185408 -1.097446 13 1 0 -1.568878 -1.259302 -1.223465 14 1 0 -1.569935 1.258035 -1.223478 15 1 0 0.189893 -1.118476 1.504235 16 1 0 0.188953 1.118557 1.504275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335758 0.000000 3 C 3.304733 3.031078 0.000000 4 C 3.587567 3.631428 1.327712 0.000000 5 C 2.491383 3.012457 3.631367 3.031057 0.000000 6 C 1.468150 2.491383 3.587531 3.304723 1.335758 7 H 1.094334 2.111883 3.934620 4.315894 3.405475 8 H 2.127338 1.079937 3.492354 4.365990 4.091789 9 H 3.788946 3.122551 1.080937 2.125945 4.165757 10 H 4.249940 4.165839 2.125945 1.080937 3.122534 11 H 3.480935 4.091789 4.365913 3.492301 1.079937 12 H 2.162395 3.405475 4.315853 3.934587 2.111883 13 H 3.099512 2.985217 1.081782 2.124277 4.061368 14 H 3.647327 4.061426 2.124277 1.081782 2.985236 15 H 2.134043 1.081079 2.925041 3.395027 2.812063 16 H 2.799722 2.812063 3.394973 2.925049 1.081079 6 7 8 9 10 6 C 0.000000 7 H 2.162395 0.000000 8 H 3.480935 2.478974 0.000000 9 H 4.249893 4.490035 3.397696 0.000000 10 H 3.788943 5.112784 4.959406 2.524053 0.000000 11 H 2.127338 4.289040 5.170686 4.959306 3.397634 12 H 1.094334 2.369231 4.289040 5.112738 4.490001 13 H 3.647286 3.440890 3.249722 1.803909 3.099674 14 H 3.099525 4.219475 4.855650 3.099674 1.803909 15 H 2.799722 3.097120 1.804560 2.788970 3.664033 16 H 2.134043 3.859041 3.850121 3.663946 2.788997 11 12 13 14 15 11 H 0.000000 12 H 2.478974 0.000000 13 H 4.855586 4.219438 0.000000 14 H 3.249714 3.440872 2.517336 0.000000 15 H 3.850121 3.859041 3.248609 4.023085 0.000000 16 H 1.804560 3.097120 4.023027 3.248658 2.237033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793184 2.5227776 1.8068846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2664177123 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 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=895192. 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) = 0.729719158943E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 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 0.000682521 0.000001875 0.000114386 2 6 0.000751902 0.000013912 0.000173019 3 6 -0.001386285 -0.000013816 -0.000285661 4 6 -0.001386258 0.000012627 -0.000285662 5 6 0.000751993 -0.000013262 0.000173045 6 6 0.000682555 -0.000001295 0.000114397 7 1 0.000056371 -0.000000412 0.000009973 8 1 0.000069528 0.000001709 0.000020214 9 1 -0.000158327 0.000006671 -0.000059465 10 1 -0.000158317 -0.000006803 -0.000059463 11 1 0.000069541 -0.000001650 0.000020217 12 1 0.000056373 0.000000459 0.000009973 13 1 -0.000078510 0.000007480 0.000012676 14 1 -0.000078498 -0.000007551 0.000012677 15 1 0.000062701 0.000002262 0.000014835 16 1 0.000062710 -0.000002206 0.000014838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386285 RMS 0.000360886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006539700 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.79231 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339667 -0.733530 -0.256819 2 6 0 0.748043 -1.505715 0.658503 3 6 0 -1.991602 -0.664641 -0.418211 4 6 0 -1.992159 0.663027 -0.418218 5 6 0 0.746768 1.506296 0.658550 6 6 0 1.339042 0.734642 -0.256798 7 1 0 1.879461 -1.183895 -1.095487 8 1 0 0.768837 -2.584840 0.621963 9 1 0 -2.394534 -1.262950 0.386870 10 1 0 -2.395592 1.261006 0.386857 11 1 0 0.766642 2.585439 0.622040 12 1 0 1.878446 1.185489 -1.095457 13 1 0 -1.580300 -1.259327 -1.222878 14 1 0 -1.581356 1.258049 -1.222890 15 1 0 0.199954 -1.118092 1.505888 16 1 0 0.199015 1.118183 1.505929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335703 0.000000 3 C 3.335888 3.061434 0.000000 4 C 3.616281 3.656703 1.327668 0.000000 5 C 2.491235 3.012011 3.656645 3.061413 0.000000 6 C 1.468172 2.491235 3.616246 3.335878 1.335703 7 H 1.094335 2.111908 3.964020 4.342724 3.405402 8 H 2.127311 1.079944 3.519823 4.387905 4.091359 9 H 3.826078 3.163623 1.080964 2.125901 4.196463 10 H 4.283066 4.196543 2.125901 1.080964 3.163607 11 H 3.480849 4.091359 4.387830 3.519771 1.079944 12 H 2.162460 3.405402 4.342685 3.963988 2.111908 13 H 3.120247 3.003578 1.081808 2.124276 4.074762 14 H 3.664977 4.074817 2.124276 1.081808 3.003599 15 H 2.134004 1.081071 2.951389 3.417591 2.811477 16 H 2.799501 2.811476 3.417540 2.951398 1.081071 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480849 2.479065 0.000000 9 H 4.283021 4.524451 3.436507 0.000000 10 H 3.826074 5.143050 4.985922 2.523956 0.000000 11 H 2.127311 4.289072 5.170280 4.985823 3.436446 12 H 1.094335 2.369384 4.289072 5.143005 4.524418 13 H 3.664939 3.462927 3.267853 1.803961 3.099681 14 H 3.120259 4.237520 4.867719 3.099681 1.803961 15 H 2.799501 3.097132 1.804523 2.829232 3.694482 16 H 2.134004 3.858863 3.849476 3.694398 2.829258 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 4.867657 4.237485 0.000000 14 H 3.267847 3.462908 2.517376 0.000000 15 H 3.849476 3.858863 3.261198 4.033032 0.000000 16 H 1.804523 3.097132 4.032976 3.261248 2.236275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800148 2.4780793 1.7839521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9930979149 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.727840807486E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 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 0.000613369 0.000002330 0.000105538 2 6 0.000609225 0.000009279 0.000116260 3 6 -0.001178989 -0.000018887 -0.000219026 4 6 -0.001178978 0.000017875 -0.000219032 5 6 0.000609298 -0.000008750 0.000116282 6 6 0.000613398 -0.000001809 0.000105546 7 1 0.000054717 -0.000000271 0.000011662 8 1 0.000055769 0.000001176 0.000013812 9 1 -0.000139040 0.000010246 -0.000062570 10 1 -0.000139029 -0.000010362 -0.000062568 11 1 0.000055776 -0.000001128 0.000013813 12 1 0.000054717 0.000000317 0.000011661 13 1 -0.000062837 0.000011022 0.000026604 14 1 -0.000062824 -0.000011079 0.000026604 15 1 0.000047709 0.000001463 0.000007705 16 1 0.000047718 -0.000001420 0.000007708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178989 RMS 0.000306009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011409448 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05354 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350558 -0.733534 -0.254869 2 6 0 0.758427 -1.505526 0.660220 3 6 0 -2.012128 -0.664630 -0.421782 4 6 0 -2.012684 0.662999 -0.421788 5 6 0 0.757153 1.506116 0.660267 6 6 0 1.349933 0.734655 -0.254848 7 1 0 1.891487 -1.183950 -1.092781 8 1 0 0.780063 -2.584668 0.624449 9 1 0 -2.426104 -1.262921 0.377738 10 1 0 -2.427162 1.260951 0.377726 11 1 0 0.777870 2.585277 0.624526 12 1 0 1.890472 1.185554 -1.092752 13 1 0 -1.589664 -1.259337 -1.220685 14 1 0 -1.590719 1.258051 -1.220698 15 1 0 0.208700 -1.117789 1.506488 16 1 0 0.207762 1.117887 1.506529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335656 0.000000 3 C 3.367530 3.090923 0.000000 4 C 3.645485 3.681345 1.327629 0.000000 5 C 2.491111 3.011642 3.681288 3.090904 0.000000 6 C 1.468189 2.491111 3.645451 3.367521 1.335656 7 H 1.094338 2.111930 3.994764 4.370813 3.405341 8 H 2.127289 1.079951 3.546473 4.409239 4.091005 9 H 3.865698 3.206227 1.081000 2.125871 4.228536 10 H 4.318485 4.228614 2.125871 1.081000 3.206212 11 H 3.480778 4.091005 4.409166 3.546423 1.079951 12 H 2.162512 3.405341 4.370774 3.994732 2.111930 13 H 3.139136 3.018600 1.081849 2.124277 4.085738 14 H 3.681080 4.085792 2.124277 1.081849 3.018620 15 H 2.133980 1.081070 2.975845 3.438604 2.811009 16 H 2.799333 2.811009 3.438555 2.975855 1.081070 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480778 2.479143 0.000000 9 H 4.318441 4.561826 3.476693 0.000000 10 H 3.865693 5.175969 5.013576 2.523872 0.000000 11 H 2.127289 4.289098 5.169945 5.013480 3.476633 12 H 1.094338 2.369505 4.289098 5.175925 4.561792 13 H 3.681042 3.484316 3.282778 1.804052 3.099704 14 H 3.139147 4.255055 4.877670 3.099704 1.804052 15 H 2.799333 3.097152 1.804490 2.870075 3.725624 16 H 2.133980 3.858730 3.848962 3.725543 2.870103 11 12 13 14 15 11 H 0.000000 12 H 2.479143 0.000000 13 H 4.877610 4.255021 0.000000 14 H 3.282773 3.484296 2.517388 0.000000 15 H 3.848962 3.858730 3.269804 4.039810 0.000000 16 H 1.804490 3.097152 4.039757 3.269855 2.235676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816143 2.4347847 1.7612955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7267594254 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.726239972824E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 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 0.000551020 0.000001955 0.000097351 2 6 0.000490575 0.000006029 0.000069358 3 6 -0.001002379 -0.000026974 -0.000163255 4 6 -0.001002376 0.000026113 -0.000163255 5 6 0.000490643 -0.000005600 0.000069381 6 6 0.000551032 -0.000001490 0.000097347 7 1 0.000052604 -0.000000035 0.000013347 8 1 0.000044605 0.000000801 0.000008773 9 1 -0.000120501 0.000015926 -0.000070976 10 1 -0.000120483 -0.000016027 -0.000070976 11 1 0.000044616 -0.000000762 0.000008776 12 1 0.000052605 0.000000078 0.000013347 13 1 -0.000051308 0.000016602 0.000044121 14 1 -0.000051290 -0.000016649 0.000044123 15 1 0.000035316 0.000000702 0.000001268 16 1 0.000035321 -0.000000670 0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002379 RMS 0.000259944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020400513 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.31474 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361979 -0.733536 -0.252776 2 6 0 0.768158 -1.505377 0.661285 3 6 0 -2.032486 -0.664622 -0.424828 4 6 0 -2.033042 0.662973 -0.424835 5 6 0 0.766885 1.505976 0.661333 6 6 0 1.361354 0.734666 -0.252755 7 1 0 1.905031 -1.183988 -1.089302 8 1 0 0.790543 -2.584534 0.626176 9 1 0 -2.460128 -1.262901 0.367544 10 1 0 -2.461184 1.260902 0.367532 11 1 0 0.788352 2.585152 0.626255 12 1 0 1.904016 1.185604 -1.089273 13 1 0 -1.596331 -1.259329 -1.216423 14 1 0 -1.597385 1.258037 -1.216436 15 1 0 0.215909 -1.117565 1.505882 16 1 0 0.214974 1.117670 1.505924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399521 3.119314 0.000000 4 C 3.675052 3.705148 1.327596 0.000000 5 C 2.491013 3.011353 3.705094 3.119296 0.000000 6 C 1.468202 2.491013 3.675020 3.399512 1.335616 7 H 1.094344 2.111949 4.026824 4.400137 3.405291 8 H 2.127273 1.079960 3.572137 4.429849 4.090729 9 H 3.908136 3.250678 1.081050 2.125855 4.262230 10 H 4.356505 4.262305 2.125855 1.081050 3.250663 11 H 3.480723 4.090729 4.429778 3.572089 1.079960 12 H 2.162551 3.405291 4.400099 4.026791 2.111949 13 H 3.155419 3.029379 1.081911 2.124283 4.093613 14 H 3.694975 4.093664 2.124283 1.081911 3.029400 15 H 2.133972 1.081074 2.998013 3.457711 2.810659 16 H 2.799216 2.810659 3.457665 2.998025 1.081074 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480723 2.479209 0.000000 9 H 4.356463 4.602526 3.518588 0.000000 10 H 3.908130 5.211880 5.042619 2.523804 0.000000 11 H 2.127273 4.289117 5.169686 5.042526 3.518531 12 H 1.094344 2.369592 4.289117 5.211837 4.602491 13 H 3.694939 3.504479 3.293707 1.804193 3.099750 14 H 3.155430 4.271600 4.884954 3.099750 1.804193 15 H 2.799216 3.097181 1.804462 2.911719 3.757629 16 H 2.133972 3.858643 3.848577 3.757552 2.911747 11 12 13 14 15 11 H 0.000000 12 H 2.479209 0.000000 13 H 4.884896 4.271568 0.000000 14 H 3.293703 3.504458 2.517367 0.000000 15 H 3.848577 3.858643 3.273417 4.042590 0.000000 16 H 1.804462 3.097181 4.042539 3.273468 2.235235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842493 2.3930911 1.7390283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4693440574 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.724867917928E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 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 0.000495542 0.000000629 0.000090234 2 6 0.000392668 0.000004877 0.000030261 3 6 -0.000853055 -0.000039770 -0.000116615 4 6 -0.000853067 0.000039038 -0.000116619 5 6 0.000392726 -0.000004532 0.000030281 6 6 0.000495557 -0.000000212 0.000090232 7 1 0.000050031 0.000000319 0.000015317 8 1 0.000035538 0.000000619 0.000004842 9 1 -0.000100979 0.000024854 -0.000086687 10 1 -0.000100957 -0.000024937 -0.000086685 11 1 0.000035544 -0.000000588 0.000004843 12 1 0.000050031 -0.000000277 0.000015315 13 1 -0.000045204 0.000025341 0.000067445 14 1 -0.000045181 -0.000025383 0.000067447 15 1 0.000025400 0.000000018 -0.000004808 16 1 0.000025406 0.000000005 -0.000004804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853067 RMS 0.000221922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036510917 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.57591 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373878 -0.733535 -0.250561 2 6 0 0.777120 -1.505262 0.661636 3 6 0 -2.052517 -0.664617 -0.427270 4 6 0 -2.053073 0.662951 -0.427277 5 6 0 0.775849 1.505868 0.661684 6 6 0 1.373254 0.734676 -0.250540 7 1 0 1.920117 -1.184012 -1.085008 8 1 0 0.800193 -2.584432 0.627116 9 1 0 -2.496964 -1.262892 0.355898 10 1 0 -2.498020 1.260862 0.355886 11 1 0 0.798003 2.585058 0.627194 12 1 0 1.919101 1.185640 -1.084980 13 1 0 -1.599593 -1.259301 -1.209535 14 1 0 -1.600647 1.258006 -1.209547 15 1 0 0.221368 -1.117404 1.503927 16 1 0 0.220435 1.117514 1.503970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431642 3.146307 0.000000 4 C 3.704780 3.727851 1.327568 0.000000 5 C 2.490935 3.011130 3.727799 3.146291 0.000000 6 C 1.468211 2.490935 3.704749 3.431632 1.335584 7 H 1.094353 2.111968 4.060076 4.430589 3.405252 8 H 2.127263 1.079969 3.596578 4.449535 4.090518 9 H 3.953661 3.297249 1.081120 2.125858 4.297772 10 H 4.397385 4.297844 2.125858 1.081120 3.297235 11 H 3.480683 4.090519 4.449466 3.596532 1.079969 12 H 2.162581 3.405252 4.430552 4.060042 2.111968 13 H 3.168216 3.034888 1.082001 2.124293 4.097603 14 H 3.705899 4.097652 2.124293 1.082001 3.034909 15 H 2.133978 1.081087 3.017465 3.474520 2.810405 16 H 2.799141 2.810405 3.474477 3.017479 1.081087 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480683 2.479269 0.000000 9 H 4.397344 4.646831 3.562481 0.000000 10 H 3.953655 5.251049 5.073269 2.523754 0.000000 11 H 2.127263 4.289134 5.169491 5.073178 3.562425 12 H 1.094353 2.369651 4.289134 5.251007 4.646796 13 H 3.705865 3.522717 3.299732 1.804402 3.099828 14 H 3.168226 4.286576 4.888935 3.099828 1.804402 15 H 2.799141 3.097219 1.804441 2.954398 3.790675 16 H 2.133978 3.858594 3.848297 3.790601 2.954427 11 12 13 14 15 11 H 0.000000 12 H 2.479269 0.000000 13 H 4.888879 4.286544 0.000000 14 H 3.299729 3.522695 2.517307 0.000000 15 H 3.848297 3.858594 3.270918 4.040452 0.000000 16 H 1.804441 3.097219 4.040403 3.270971 2.234918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880869 2.3532664 1.7173084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2234755522 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.723680306144E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 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 0.000446768 -0.000001838 0.000084714 2 6 0.000312855 0.000005917 -0.000002877 3 6 -0.000728113 -0.000059424 -0.000077665 4 6 -0.000728147 0.000058799 -0.000077669 5 6 0.000312906 -0.000005639 -0.000002858 6 6 0.000446775 0.000002212 0.000084709 7 1 0.000047008 0.000000830 0.000017828 8 1 0.000028198 0.000000623 0.000001772 9 1 -0.000078093 0.000038481 -0.000112161 10 1 -0.000078060 -0.000038545 -0.000112159 11 1 0.000028204 -0.000000598 0.000001773 12 1 0.000047008 -0.000000791 0.000017825 13 1 -0.000046518 0.000038674 0.000099216 14 1 -0.000046484 -0.000038716 0.000099219 15 1 0.000017844 -0.000000654 -0.000010836 16 1 0.000017848 0.000000670 -0.000010831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728147 RMS 0.000191686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064140821 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.83704 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386156 -0.733534 -0.248249 2 6 0 0.785193 -1.505172 0.661220 3 6 0 -2.072009 -0.664613 -0.429034 4 6 0 -2.072564 0.662930 -0.429040 5 6 0 0.783923 1.505786 0.661269 6 6 0 1.385532 0.734684 -0.248229 7 1 0 1.936679 -1.184024 -1.079884 8 1 0 0.808913 -2.584355 0.627244 9 1 0 -2.536833 -1.262894 0.342345 10 1 0 -2.537888 1.260831 0.342332 11 1 0 0.806725 2.584989 0.627323 12 1 0 1.935663 1.185666 -1.079856 13 1 0 -1.598789 -1.259249 -1.199404 14 1 0 -1.599841 1.257954 -1.199417 15 1 0 0.224906 -1.117289 1.500515 16 1 0 0.223974 1.117402 1.500559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463574 3.171561 0.000000 4 C 3.734374 3.749148 1.327543 0.000000 5 C 2.490876 3.010958 3.749099 3.171545 0.000000 6 C 1.468218 2.490876 3.734343 3.463564 1.335559 7 H 1.094364 2.111989 4.094262 4.461936 3.405222 8 H 2.127260 1.079978 3.619509 4.468054 4.090359 9 H 4.002358 3.346078 1.081215 2.125883 4.335288 10 H 4.441216 4.335358 2.125883 1.081215 3.346065 11 H 3.480655 4.090359 4.467988 3.619464 1.079978 12 H 2.162604 3.405222 4.461899 4.094228 2.111989 13 H 3.176629 3.034102 1.082128 2.124311 4.096931 14 H 3.713075 4.096978 2.124311 1.082128 3.034124 15 H 2.133998 1.081107 3.033792 3.488657 2.810223 16 H 2.799100 2.810223 3.488617 3.033808 1.081107 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 4.441176 4.694813 3.608524 0.000000 10 H 4.002352 5.293559 5.105654 2.523725 0.000000 11 H 2.127260 4.289150 5.169345 5.105566 3.608470 12 H 1.094364 2.369690 4.289150 5.293517 4.694777 13 H 3.713042 3.538288 3.299936 1.804697 3.099945 14 H 3.176638 4.299363 4.888980 3.099945 1.804697 15 H 2.799100 3.097270 1.804425 2.998293 3.824901 16 H 2.133998 3.858576 3.848096 3.824831 2.998324 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 4.888926 4.299332 0.000000 14 H 3.299934 3.538264 2.517204 0.000000 15 H 3.848096 3.858576 3.261224 4.032507 0.000000 16 H 1.804425 3.097270 4.032461 3.261278 2.234691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932927 2.3156424 1.6963350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9923457196 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000414 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.722636447233E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 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 0.000404442 -0.000005467 0.000081134 2 6 0.000248938 0.000008939 -0.000031454 3 6 -0.000625038 -0.000088015 -0.000045254 4 6 -0.000625100 0.000087479 -0.000045259 5 6 0.000248987 -0.000008715 -0.000031435 6 6 0.000404442 0.000005803 0.000081125 7 1 0.000043556 0.000001525 0.000021016 8 1 0.000022310 0.000000782 -0.000000641 9 1 -0.000048974 0.000058209 -0.000149461 10 1 -0.000048925 -0.000058249 -0.000149459 11 1 0.000022315 -0.000000762 -0.000000640 12 1 0.000043557 -0.000001489 0.000021012 13 1 -0.000057774 0.000057993 0.000141639 14 1 -0.000057725 -0.000058044 0.000141642 15 1 0.000012492 -0.000001373 -0.000016986 16 1 0.000012496 0.000001385 -0.000016980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625100 RMS 0.000169788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105709014 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.09814 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398661 -0.733531 -0.245875 2 6 0 0.792279 -1.505103 0.660019 3 6 0 -2.090725 -0.664611 -0.430069 4 6 0 -2.091279 0.662912 -0.430075 5 6 0 0.791010 1.505723 0.660068 6 6 0 1.398037 0.734692 -0.245855 7 1 0 1.954526 -1.184028 -1.073963 8 1 0 0.816623 -2.584298 0.626563 9 1 0 -2.579667 -1.262908 0.326415 10 1 0 -2.580721 1.260809 0.326402 11 1 0 0.814436 2.584939 0.626642 12 1 0 1.953508 1.185684 -1.073937 13 1 0 -1.593490 -1.259171 -1.185462 14 1 0 -1.594542 1.257879 -1.185475 15 1 0 0.226452 -1.117207 1.495620 16 1 0 0.225523 1.117323 1.495666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335540 0.000000 3 C 3.494924 3.194750 0.000000 4 C 3.763465 3.768753 1.327522 0.000000 5 C 2.490830 3.010826 3.768705 3.194735 0.000000 6 C 1.468224 2.490830 3.763435 3.494913 1.335540 7 H 1.094378 2.112013 4.128976 4.493808 3.405201 8 H 2.127264 1.079988 3.640651 4.485170 4.090238 9 H 4.053992 3.397053 1.081338 2.125931 4.374712 10 H 4.487803 4.374779 2.125931 1.081338 3.397041 11 H 3.480639 4.090238 4.485105 3.640607 1.079988 12 H 2.162621 3.405201 4.493771 4.128941 2.112013 13 H 3.179952 3.026248 1.082295 2.124336 4.091022 14 H 3.715889 4.091067 2.124336 1.082295 3.026271 15 H 2.134031 1.081135 3.046707 3.499858 2.810095 16 H 2.799085 2.810095 3.499820 3.046726 1.081135 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.480639 2.479388 0.000000 9 H 4.487765 4.746176 3.656630 0.000000 10 H 4.053985 5.339168 5.139736 2.523717 0.000000 11 H 2.127264 4.289169 5.169237 5.139650 3.656577 12 H 1.094378 2.369713 4.289169 5.339126 4.746138 13 H 3.715857 3.550563 3.293636 1.805084 3.100105 14 H 3.179960 4.309435 4.884621 3.100105 1.805084 15 H 2.799085 3.097331 1.804416 3.043447 3.860343 16 H 2.134031 3.858582 3.847952 3.860277 3.043480 11 12 13 14 15 11 H 0.000000 12 H 2.479388 0.000000 13 H 4.884568 4.309403 0.000000 14 H 3.293635 3.550537 2.517050 0.000000 15 H 3.847952 3.858582 3.243539 4.018125 0.000000 16 H 1.804416 3.097331 4.018081 3.243595 2.234530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999858 2.2805576 1.6763225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7792508362 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.721699258276E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 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 0.000368258 -0.000010039 0.000079458 2 6 0.000198981 0.000013456 -0.000056216 3 6 -0.000541538 -0.000126235 -0.000018535 4 6 -0.000541635 0.000125770 -0.000018541 5 6 0.000199029 -0.000013273 -0.000056198 6 6 0.000368253 0.000010342 0.000079446 7 1 0.000039790 0.000002372 0.000024769 8 1 0.000017662 0.000001050 -0.000002544 9 1 -0.000011168 0.000084501 -0.000198414 10 1 -0.000011097 -0.000084510 -0.000198412 11 1 0.000017668 -0.000001034 -0.000002543 12 1 0.000039793 -0.000002338 0.000024762 13 1 -0.000081119 0.000083759 0.000194640 14 1 -0.000081049 -0.000083828 0.000194642 15 1 0.000009086 -0.000002149 -0.000023162 16 1 0.000009086 0.000002158 -0.000023154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541635 RMS 0.000157555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.168987388 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.35921 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411207 -0.733529 -0.243475 2 6 0 0.798344 -1.505049 0.658069 3 6 0 -2.108459 -0.664609 -0.430379 4 6 0 -2.109013 0.662895 -0.430386 5 6 0 0.797076 1.505675 0.658119 6 6 0 1.410583 0.734700 -0.243455 7 1 0 1.973337 -1.184026 -1.067342 8 1 0 0.823295 -2.584257 0.625120 9 1 0 -2.625011 -1.262934 0.307716 10 1 0 -2.626065 1.260796 0.307703 11 1 0 0.821110 2.584904 0.625200 12 1 0 1.972318 1.185698 -1.067317 13 1 0 -1.583730 -1.259064 -1.167320 14 1 0 -1.584781 1.257780 -1.167333 15 1 0 0.226101 -1.117152 1.489334 16 1 0 0.225174 1.117268 1.489381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525299 3.215674 0.000000 4 C 3.791687 3.786482 1.327504 0.000000 5 C 2.490795 3.010724 3.786436 3.215661 0.000000 6 C 1.468229 2.490795 3.791657 3.525289 1.335525 7 H 1.094393 2.112039 4.163721 4.525750 3.405187 8 H 2.127274 1.079999 3.659823 4.500725 4.090149 9 H 4.107937 3.449743 1.081482 2.125998 4.415729 10 H 4.536595 4.415793 2.125998 1.081482 3.449733 11 H 3.480633 4.090149 4.500662 3.659781 1.079999 12 H 2.162636 3.405187 4.525712 4.163685 2.112039 13 H 3.177944 3.011118 1.082496 2.124364 4.079736 14 H 3.714132 4.079780 2.124363 1.082496 3.011142 15 H 2.134074 1.081170 3.056184 3.508083 2.810009 16 H 2.799091 2.810009 3.508049 3.056206 1.081170 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 3.480633 2.479450 0.000000 9 H 4.536557 4.800189 3.706407 0.000000 10 H 4.107929 5.387244 5.175255 2.523729 0.000000 11 H 2.127274 4.289191 5.169161 5.175171 3.706357 12 H 1.094393 2.369724 4.289191 5.387203 4.800151 13 H 3.714099 3.559262 3.280663 1.805551 3.100298 14 H 3.177951 4.316552 4.875753 3.100298 1.805551 15 H 2.799091 3.097402 1.804412 3.089711 3.896888 16 H 2.134074 3.858608 3.847854 3.896826 3.089746 11 12 13 14 15 11 H 0.000000 12 H 2.479450 0.000000 13 H 4.875702 4.316520 0.000000 14 H 3.280662 3.559236 2.516844 0.000000 15 H 3.847854 3.858608 3.217676 3.997183 0.000000 16 H 1.804412 3.097402 3.997142 3.217734 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081898 2.2482426 1.6574442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5866823764 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.720836229519E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 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 0.000337862 -0.000014962 0.000079174 2 6 0.000161121 0.000018629 -0.000077163 3 6 -0.000475383 -0.000171790 0.000003043 4 6 -0.000475516 0.000171381 0.000003040 5 6 0.000161172 -0.000018477 -0.000077143 6 6 0.000337847 0.000015237 0.000079158 7 1 0.000035955 0.000003266 0.000028655 8 1 0.000014079 0.000001360 -0.000004032 9 1 0.000035800 0.000115795 -0.000254667 10 1 0.000035897 -0.000115765 -0.000254664 11 1 0.000014082 -0.000001346 -0.000004033 12 1 0.000035955 -0.000003237 0.000028645 13 1 -0.000116700 0.000114426 0.000253908 14 1 -0.000116604 -0.000114525 0.000253912 15 1 0.000007215 -0.000002913 -0.000028922 16 1 0.000007218 0.000002920 -0.000028912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475516 RMS 0.000155774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 19 Maximum DWI gradient std dev = 0.247604947 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62029 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423622 -0.733526 -0.241080 2 6 0 0.803456 -1.505010 0.655471 3 6 0 -2.125121 -0.664608 -0.430037 4 6 0 -2.125675 0.662880 -0.430044 5 6 0 0.802190 1.505640 0.655522 6 6 0 1.422997 0.734708 -0.241060 7 1 0 1.992724 -1.184019 -1.060170 8 1 0 0.828999 -2.584230 0.623020 9 1 0 -2.672060 -1.262969 0.286025 10 1 0 -2.673113 1.260791 0.286012 11 1 0 0.826814 2.584882 0.623099 12 1 0 1.991703 1.185707 -1.060147 13 1 0 -1.570122 -1.258930 -1.144903 14 1 0 -1.571173 1.257657 -1.144917 15 1 0 0.224134 -1.117119 1.481874 16 1 0 0.223213 1.117234 1.481924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554438 3.234372 0.000000 4 C 3.818791 3.802354 1.327488 0.000000 5 C 2.490770 3.010650 3.802310 3.234361 0.000000 6 C 1.468234 2.490770 3.818761 3.554426 1.335514 7 H 1.094408 2.112065 4.198035 4.557335 3.405177 8 H 2.127287 1.080010 3.677050 4.514727 4.090087 9 H 4.163264 3.503468 1.081630 2.126073 4.457818 10 H 4.586760 4.457880 2.126073 1.081630 3.503459 11 H 3.480635 4.090087 4.514665 3.677009 1.080010 12 H 2.162647 3.405178 4.557295 4.197996 2.112065 13 H 3.171033 2.989277 1.082716 2.124385 4.063526 14 H 3.708170 4.063568 2.124385 1.082716 2.989302 15 H 2.134124 1.081210 3.062543 3.513606 2.809959 16 H 2.799114 2.809959 3.513577 3.062569 1.081210 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 4.586723 4.855789 3.757221 0.000000 10 H 4.163255 5.436850 5.211771 2.523761 0.000000 11 H 2.127287 4.289214 5.169113 5.211689 3.757172 12 H 1.094408 2.369727 4.289214 5.436808 4.855748 13 H 3.708138 3.564641 3.261558 1.806057 3.100500 14 H 3.171039 4.320917 4.862769 3.100500 1.806057 15 H 2.799114 3.097478 1.804413 3.136761 3.934284 16 H 2.134124 3.858650 3.847795 3.934227 3.136800 11 12 13 14 15 11 H 0.000000 12 H 2.479511 0.000000 13 H 4.862718 4.320883 0.000000 14 H 3.261556 3.564610 2.516586 0.000000 15 H 3.847795 3.858650 3.184247 3.970229 0.000000 16 H 1.804413 3.097478 3.970192 3.184310 2.234353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178043 2.2186907 1.6397614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4152588387 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.720021252617E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 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 0.000312744 -0.000019436 0.000079452 2 6 0.000133563 0.000023423 -0.000093688 3 6 -0.000424311 -0.000219072 0.000019746 4 6 -0.000424483 0.000218708 0.000019741 5 6 0.000133617 -0.000023288 -0.000093665 6 6 0.000312719 0.000019681 0.000079424 7 1 0.000032347 0.000004062 0.000032032 8 1 0.000011404 0.000001636 -0.000005165 9 1 0.000089224 0.000148300 -0.000309726 10 1 0.000089347 -0.000148225 -0.000309722 11 1 0.000011407 -0.000001624 -0.000005167 12 1 0.000032352 -0.000004032 0.000032014 13 1 -0.000161425 0.000146202 0.000310956 14 1 -0.000161304 -0.000146339 0.000310961 15 1 0.000006401 -0.000003558 -0.000033606 16 1 0.000006398 0.000003562 -0.000033587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424483 RMS 0.000162470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000559 at pt 19 Maximum DWI gradient std dev = 0.332305545 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88142 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435796 -0.733524 -0.238709 2 6 0 0.807792 -1.504982 0.652376 3 6 0 -2.140784 -0.664608 -0.429174 4 6 0 -2.141337 0.662866 -0.429181 5 6 0 0.806527 1.505616 0.652428 6 6 0 1.435171 0.734716 -0.238690 7 1 0 2.012317 -1.184010 -1.052619 8 1 0 0.833904 -2.584216 0.620407 9 1 0 -2.719834 -1.263012 0.261348 10 1 0 -2.720886 1.260794 0.261335 11 1 0 0.831720 2.584873 0.620486 12 1 0 2.011292 1.185713 -1.052599 13 1 0 -1.553796 -1.258771 -1.118492 14 1 0 -1.554846 1.257511 -1.118506 15 1 0 0.220991 -1.117109 1.473549 16 1 0 0.220074 1.117222 1.473602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582311 3.251166 0.000000 4 C 3.844745 3.816634 1.327473 0.000000 5 C 2.490753 3.010599 3.816592 3.251155 0.000000 6 C 1.468239 2.490753 3.844716 3.582298 1.335504 7 H 1.094423 2.112087 4.231631 4.588296 3.405172 8 H 2.127303 1.080023 3.692599 4.527388 4.090049 9 H 4.218967 3.557470 1.081762 2.126146 4.500386 10 H 4.637387 4.500445 2.126146 1.081762 3.557462 11 H 3.480643 4.090049 4.527327 3.692558 1.080023 12 H 2.162657 3.405172 4.588254 4.231589 2.112087 13 H 3.160311 2.962042 1.082933 2.124392 4.043405 14 H 3.698946 4.043445 2.124392 1.082933 2.962067 15 H 2.134178 1.081252 3.066446 3.517000 2.809943 16 H 2.799151 2.809943 3.516976 3.066478 1.081252 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479566 0.000000 9 H 4.637351 4.911822 3.808354 0.000000 10 H 4.218957 5.486962 5.248769 2.523807 0.000000 11 H 2.127303 4.289238 5.169089 5.248689 3.808305 12 H 1.094423 2.369723 4.289238 5.486918 4.911779 13 H 3.698914 3.567505 3.237544 1.806550 3.100683 14 H 3.160315 4.323195 4.846526 3.100683 1.806550 15 H 2.799151 3.097555 1.804416 3.184206 3.972220 16 H 2.134178 3.858703 3.847775 3.972170 3.184250 11 12 13 14 15 11 H 0.000000 12 H 2.479566 0.000000 13 H 4.846476 4.323158 0.000000 14 H 3.237542 3.567469 2.516282 0.000000 15 H 3.847775 3.858703 3.144617 3.938421 0.000000 16 H 1.804416 3.097555 3.938389 3.144685 2.234331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286114 2.1915913 1.6231803 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2630826889 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000333 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.719236601154E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 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 0.000292067 -0.000022763 0.000079447 2 6 0.000114752 0.000026965 -0.000104964 3 6 -0.000386088 -0.000261062 0.000031617 4 6 -0.000386293 0.000260732 0.000031613 5 6 0.000114806 -0.000026844 -0.000104939 6 6 0.000292034 0.000022987 0.000079413 7 1 0.000029203 0.000004627 0.000034329 8 1 0.000009534 0.000001819 -0.000005948 9 1 0.000143762 0.000177264 -0.000353998 10 1 0.000143908 -0.000177143 -0.000353993 11 1 0.000009537 -0.000001809 -0.000005950 12 1 0.000029208 -0.000004599 0.000034307 13 1 -0.000209492 0.000174328 0.000356146 14 1 -0.000209348 -0.000174506 0.000356154 15 1 0.000006208 -0.000003982 -0.000036628 16 1 0.000006204 0.000003985 -0.000036606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386293 RMS 0.000172886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000714 at pt 19 Maximum DWI gradient std dev = 0.419384748 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.435431 -0.733525 -0.238833 2 6 0 0.807742 -1.504980 0.652429 3 6 0 -2.140394 -0.664608 -0.429110 4 6 0 -2.140948 0.662867 -0.429117 5 6 0 0.806477 1.505614 0.652480 6 6 0 1.434806 0.734716 -0.238814 7 1 0 2.011646 -1.184012 -1.052909 8 1 0 0.833827 -2.584215 0.620448 9 1 0 -2.720406 -1.263003 0.259404 10 1 0 -2.721458 1.260785 0.259391 11 1 0 0.831642 2.584871 0.620526 12 1 0 2.010621 1.185716 -1.052890 13 1 0 -1.552448 -1.258749 -1.116435 14 1 0 -1.553498 1.257491 -1.116448 15 1 0 0.221273 -1.117106 1.473789 16 1 0 0.220356 1.117220 1.473842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581548 3.250763 0.000000 4 C 3.844035 3.816290 1.327475 0.000000 5 C 2.490735 3.010594 3.816249 3.250752 0.000000 6 C 1.468241 2.490735 3.844006 3.581535 1.335472 7 H 1.094387 2.112009 4.230643 4.587386 3.405124 8 H 2.127286 1.080024 3.692215 4.527075 4.090046 9 H 4.218954 3.558208 1.080992 2.125749 4.500962 10 H 4.637373 4.501021 2.125749 1.080992 3.558200 11 H 3.480634 4.090046 4.527014 3.692174 1.080024 12 H 2.162641 3.405124 4.587344 4.230601 2.112009 13 H 3.158080 2.959730 1.082173 2.123992 4.041694 14 H 3.697032 4.041735 2.123992 1.082173 2.959755 15 H 2.134102 1.081214 3.066473 3.517022 2.809924 16 H 2.799093 2.809924 3.516999 3.066504 1.081214 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 4.637337 4.911285 3.809005 0.000000 10 H 4.218944 5.486478 5.249232 2.523789 0.000000 11 H 2.127286 4.289205 5.169087 5.249152 3.808956 12 H 1.094387 2.369728 4.289205 5.486434 4.911241 13 H 3.697000 3.565444 3.235418 1.804737 3.099602 14 H 3.158084 4.321484 4.845083 3.099602 1.804737 15 H 2.799093 3.097437 1.804389 3.185826 3.973512 16 H 2.134102 3.858609 3.847759 3.973462 3.185870 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 4.845033 4.321447 0.000000 14 H 3.235416 3.565408 2.516240 0.000000 15 H 3.847759 3.858609 3.142516 3.936731 0.000000 16 H 1.804389 3.097437 3.936699 3.142584 2.234326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288175 2.1923661 1.6235746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2743669095 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.719221797852E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000306644 0.000000000 0.000059572 2 6 0.000104055 0.000000584 -0.000083679 3 6 -0.000389373 -0.000000482 0.000027643 4 6 -0.000389364 0.000000149 0.000027646 5 6 0.000104094 -0.000000488 -0.000083663 6 6 0.000306623 0.000000255 0.000059549 7 1 0.000041759 0.000000037 0.000016379 8 1 0.000009913 0.000000018 -0.000006028 9 1 -0.000103279 0.000000312 -0.000059007 10 1 -0.000103277 -0.000000400 -0.000059006 11 1 0.000009913 -0.000000008 -0.000006030 12 1 0.000041749 -0.000000003 0.000016371 13 1 0.000037586 0.000000782 0.000063580 14 1 0.000037587 -0.000000751 0.000063581 15 1 -0.000007321 -0.000000022 -0.000018458 16 1 -0.000007310 0.000000017 -0.000018451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389373 RMS 0.000109909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000121 Magnitude of corrector gradient = 0.0007629616 Magnitude of analytic gradient = 0.0007614736 Magnitude of difference = 0.0000048210 Angle between gradients (degrees)= 0.3447 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692076522 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.14259 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 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 1.447714 -0.733522 -0.236374 2 6 0 0.811625 -1.504966 0.648957 3 6 0 -2.155703 -0.664607 -0.427950 4 6 0 -2.156257 0.662852 -0.427956 5 6 0 0.810362 1.505603 0.649009 6 6 0 1.447088 0.734724 -0.236357 7 1 0 2.031832 -1.183998 -1.044875 8 1 0 0.838277 -2.584214 0.617444 9 1 0 -2.767348 -1.263062 0.233955 10 1 0 -2.768400 1.260804 0.233942 11 1 0 0.836093 2.584875 0.617521 12 1 0 2.030802 1.185718 -1.044860 13 1 0 -1.536255 -1.258596 -1.088690 14 1 0 -1.537304 1.257351 -1.088703 15 1 0 0.217214 -1.117121 1.464708 16 1 0 0.216302 1.117232 1.464765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 3.609164 3.266644 0.000000 4 C 3.869776 3.829816 1.327459 0.000000 5 C 2.490743 3.010569 3.829777 3.266635 0.000000 6 C 1.468246 2.490743 3.869746 3.609150 1.335495 7 H 1.094439 2.112106 4.264483 4.618607 3.405171 8 H 2.127317 1.080037 3.706974 4.539111 4.090034 9 H 4.274151 3.611064 1.081839 2.126195 4.542883 10 H 4.687659 4.542939 2.126195 1.081839 3.611058 11 H 3.480657 4.090034 4.539051 3.706932 1.080037 12 H 2.162666 3.405171 4.618561 4.264437 2.112106 13 H 3.147414 2.931323 1.083105 2.124367 4.020821 14 H 3.687868 4.020860 2.124367 1.083105 2.931348 15 H 2.134235 1.081294 3.068820 3.519069 2.809960 16 H 2.799204 2.809960 3.519052 3.068858 1.081294 6 7 8 9 10 6 C 0.000000 7 H 2.162666 0.000000 8 H 3.480657 2.479613 0.000000 9 H 4.687623 4.967271 3.859149 0.000000 10 H 4.274140 5.536665 5.285769 2.523866 0.000000 11 H 2.127317 4.289261 5.169089 5.285690 3.859101 12 H 1.094438 2.369716 4.289261 5.536618 4.967224 13 H 3.687836 3.569136 3.210383 1.806931 3.100792 14 H 3.147416 4.324447 4.828244 3.100792 1.806931 15 H 2.799204 3.097631 1.804421 3.231665 4.010387 16 H 2.134235 3.858770 3.847793 4.010344 3.231715 11 12 13 14 15 11 H 0.000000 12 H 2.479613 0.000000 13 H 4.828194 4.324406 0.000000 14 H 3.210379 3.569095 2.515947 0.000000 15 H 3.847793 3.858770 3.100728 3.903378 0.000000 16 H 1.804421 3.097631 3.903351 3.100801 2.234354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403023 2.1663412 1.6074488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1257921440 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.718473339398E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 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 0.000274427 -0.000024945 0.000078877 2 6 0.000103582 0.000029209 -0.000110605 3 6 -0.000358478 -0.000285221 0.000038486 4 6 -0.000358701 0.000284916 0.000038487 5 6 0.000103637 -0.000029094 -0.000110577 6 6 0.000274387 0.000025148 0.000078834 7 1 0.000026388 0.000004960 0.000035453 8 1 0.000008362 0.000001921 -0.000006372 9 1 0.000185945 0.000194046 -0.000372464 10 1 0.000186105 -0.000193890 -0.000372458 11 1 0.000008364 -0.000001911 -0.000006376 12 1 0.000026396 -0.000004932 0.000035424 13 1 -0.000246844 0.000190219 0.000374561 14 1 -0.000246686 -0.000190428 0.000374570 15 1 0.000006562 -0.000004195 -0.000037934 16 1 0.000006554 0.000004197 -0.000037905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374570 RMS 0.000179031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461614123 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.447274 -0.733523 -0.236533 2 6 0 0.811580 -1.504963 0.649033 3 6 0 -2.155250 -0.664607 -0.427877 4 6 0 -2.155803 0.662853 -0.427884 5 6 0 0.810318 1.505601 0.649084 6 6 0 1.446648 0.734725 -0.236515 7 1 0 2.031013 -1.184001 -1.045252 8 1 0 0.838202 -2.584213 0.617505 9 1 0 -2.767840 -1.263051 0.231784 10 1 0 -2.768892 1.260793 0.231771 11 1 0 0.836018 2.584873 0.617582 12 1 0 2.029984 1.185720 -1.045237 13 1 0 -1.534864 -1.258572 -1.086397 14 1 0 -1.535913 1.257329 -1.086410 15 1 0 0.217577 -1.117119 1.465028 16 1 0 0.216665 1.117230 1.465085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608260 3.266193 0.000000 4 C 3.868934 3.829431 1.327461 0.000000 5 C 2.490724 3.010564 3.829392 3.266184 0.000000 6 C 1.468248 2.490724 3.868904 3.608246 1.335460 7 H 1.094399 2.112021 4.263299 4.617515 3.405119 8 H 2.127299 1.080038 3.706543 4.538760 4.090030 9 H 4.273981 3.611768 1.080997 2.125760 4.543433 10 H 4.687501 4.543489 2.125760 1.080997 3.611762 11 H 3.480647 4.090030 4.538700 3.706502 1.080038 12 H 2.162648 3.405119 4.617469 4.263253 2.112021 13 H 3.145011 2.928861 1.082276 2.123931 4.019008 14 H 3.685809 4.019047 2.123930 1.082276 2.928886 15 H 2.134153 1.081255 3.068904 3.519141 2.809940 16 H 2.799141 2.809940 3.519124 3.068941 1.081255 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 4.687464 4.966494 3.859766 0.000000 10 H 4.273970 5.535964 5.286207 2.523844 0.000000 11 H 2.127299 4.289225 5.169086 5.286129 3.859717 12 H 1.094399 2.369722 4.289225 5.535917 4.966447 13 H 3.685776 3.566894 3.208122 1.804952 3.099612 14 H 3.145013 4.322585 4.826716 3.099612 1.804952 15 H 2.799141 3.097504 1.804393 3.233405 4.011781 16 H 2.134153 3.858668 3.847776 4.011738 3.233454 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 4.826666 4.322545 0.000000 14 H 3.208118 3.566853 2.515901 0.000000 15 H 3.847776 3.858668 3.098521 3.901611 0.000000 16 H 1.804393 3.097504 3.901584 3.098594 2.234350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404845 2.1672211 1.6079074 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1383650161 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.718455880878E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000290871 -0.000000050 0.000057119 2 6 0.000091467 0.000000340 -0.000086884 3 6 -0.000362108 -0.000000667 0.000033252 4 6 -0.000362099 0.000000358 0.000033259 5 6 0.000091505 -0.000000255 -0.000086868 6 6 0.000290841 0.000000291 0.000057089 7 1 0.000040062 0.000000045 0.000016162 8 1 0.000008742 -0.000000005 -0.000006394 9 1 -0.000098819 0.000000457 -0.000063286 10 1 -0.000098816 -0.000000540 -0.000063284 11 1 0.000008741 0.000000013 -0.000006397 12 1 0.000040051 -0.000000012 0.000016152 13 1 0.000037669 0.000000939 0.000068662 14 1 0.000037671 -0.000000908 0.000068663 15 1 -0.000007895 -0.000000076 -0.000018627 16 1 -0.000007883 0.000000071 -0.000018618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362108 RMS 0.000103742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000173 Magnitude of corrector gradient = 0.0007209448 Magnitude of analytic gradient = 0.0007187447 Magnitude of difference = 0.0000063648 Angle between gradients (degrees)= 0.4754 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 90 Maximum DWI gradient std dev = 0.764893836 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.40379 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 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 1.459411 -0.733521 -0.234064 2 6 0 0.815230 -1.504958 0.645388 3 6 0 -2.170190 -0.664606 -0.426550 4 6 0 -2.170743 0.662839 -0.426556 5 6 0 0.813969 1.505599 0.645441 6 6 0 1.458783 0.734733 -0.234047 7 1 0 2.051087 -1.183986 -1.037075 8 1 0 0.842382 -2.584222 0.614295 9 1 0 -2.813976 -1.263113 0.204190 10 1 0 -2.815027 1.260816 0.204178 11 1 0 0.840198 2.584887 0.614371 12 1 0 2.050051 1.185721 -1.037066 13 1 0 -1.518757 -1.258412 -1.056228 14 1 0 -1.519804 1.257182 -1.056240 15 1 0 0.213301 -1.117157 1.455682 16 1 0 0.212396 1.117265 1.455743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635355 3.281460 0.000000 4 C 3.894213 3.842453 1.327445 0.000000 5 C 2.490740 3.010558 3.842416 3.281452 0.000000 6 C 1.468254 2.490740 3.894182 3.635339 1.335485 7 H 1.094452 2.112119 4.296705 4.648370 3.405171 8 H 2.127330 1.080053 3.720736 4.550352 4.090039 9 H 4.328322 3.663916 1.081898 2.126236 4.585025 10 H 4.737115 4.585078 2.126236 1.081898 3.663911 11 H 3.480675 4.090039 4.550291 3.720693 1.080053 12 H 2.162674 3.405171 4.648319 4.296653 2.112119 13 H 3.133839 2.898927 1.083266 2.124330 3.997130 14 H 3.676220 3.997167 2.124330 1.083266 2.898953 15 H 2.134293 1.081335 3.070607 3.520635 2.810007 16 H 2.799269 2.810007 3.520626 3.070652 1.081335 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479647 0.000000 9 H 4.737078 5.021537 3.909280 0.000000 10 H 4.328309 5.585412 5.322514 2.523929 0.000000 11 H 2.127330 4.289281 5.169109 5.322437 3.909231 12 H 1.094452 2.369708 4.289281 5.585361 5.021484 13 H 3.676187 3.570671 3.181728 1.807282 3.100879 14 H 3.133838 4.325613 4.809053 3.100879 1.807282 15 H 2.799269 3.097702 1.804427 3.279015 4.048676 16 H 2.134293 3.858845 3.847847 4.048643 3.279071 11 12 13 14 15 11 H 0.000000 12 H 2.479647 0.000000 13 H 4.809003 4.325568 0.000000 14 H 3.181721 3.570621 2.515594 0.000000 15 H 3.847847 3.858845 3.054450 3.866637 0.000000 16 H 1.804427 3.097702 3.866617 3.054530 2.234422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525448 2.1422756 1.5922725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9978718508 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000335 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.717733595249E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 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 0.000259022 -0.000025350 0.000076928 2 6 0.000098740 0.000029447 -0.000109759 3 6 -0.000339481 -0.000303160 0.000040312 4 6 -0.000339713 0.000302872 0.000040318 5 6 0.000098793 -0.000029332 -0.000109729 6 6 0.000258975 0.000025535 0.000076875 7 1 0.000024101 0.000004955 0.000034919 8 1 0.000007800 0.000001884 -0.000006413 9 1 0.000226251 0.000206754 -0.000379703 10 1 0.000226419 -0.000206560 -0.000379693 11 1 0.000007803 -0.000001875 -0.000006418 12 1 0.000024110 -0.000004927 0.000034883 13 1 -0.000283585 0.000201863 0.000380767 14 1 -0.000283420 -0.000202106 0.000380780 15 1 0.000007098 -0.000004116 -0.000037050 16 1 0.000007088 0.000004116 -0.000037016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380780 RMS 0.000184018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511147796 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.458911 -0.733522 -0.234250 2 6 0 0.815189 -1.504956 0.645487 3 6 0 -2.169683 -0.664606 -0.426474 4 6 0 -2.170236 0.662840 -0.426481 5 6 0 0.813928 1.505597 0.645540 6 6 0 1.458283 0.734733 -0.234233 7 1 0 2.050149 -1.183989 -1.037528 8 1 0 0.842308 -2.584221 0.614374 9 1 0 -2.814390 -1.263100 0.201796 10 1 0 -2.815441 1.260803 0.201784 11 1 0 0.840123 2.584886 0.614450 12 1 0 2.049113 1.185724 -1.037519 13 1 0 -1.517344 -1.258389 -1.053717 14 1 0 -1.518391 1.257160 -1.053729 15 1 0 0.213729 -1.117155 1.456077 16 1 0 0.212823 1.117264 1.456138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634336 3.280969 0.000000 4 C 3.893262 3.842033 1.327446 0.000000 5 C 2.490720 3.010554 3.841996 3.280961 0.000000 6 C 1.468256 2.490721 3.893231 3.634320 1.335449 7 H 1.094413 2.112034 4.295361 4.647129 3.405119 8 H 2.127310 1.080054 3.720266 4.549968 4.090036 9 H 4.328012 3.664588 1.081002 2.125773 4.585552 10 H 4.736828 4.585605 2.125773 1.081002 3.664582 11 H 3.480664 4.090036 4.549908 3.720223 1.080054 12 H 2.162657 3.405119 4.647079 4.295309 2.112034 13 H 3.131311 2.896343 1.082385 2.123868 3.995237 14 H 3.674056 3.995275 2.123868 1.082385 2.896368 15 H 2.134211 1.081295 3.070741 3.520752 2.809989 16 H 2.799206 2.809989 3.520742 3.070786 1.081295 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479579 0.000000 9 H 4.736792 5.020550 3.909862 0.000000 10 H 4.327999 5.584520 5.322928 2.523903 0.000000 11 H 2.127311 4.289244 5.169108 5.322851 3.909813 12 H 1.094413 2.369713 4.289244 5.584470 5.020497 13 H 3.674023 3.568305 3.179358 1.805177 3.099623 14 H 3.131309 4.323650 4.807461 3.099623 1.805177 15 H 2.799206 3.097575 1.804400 3.280857 4.050161 16 H 2.134211 3.858744 3.847832 4.050127 3.280913 11 12 13 14 15 11 H 0.000000 12 H 2.479579 0.000000 13 H 4.807410 4.323606 0.000000 14 H 3.179350 3.568257 2.515549 0.000000 15 H 3.847832 3.858744 3.052151 3.864807 0.000000 16 H 1.804399 3.097575 3.864787 3.052230 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526990 2.1432355 1.5927817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0114204046 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.717714055593E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000276159 -0.000000099 0.000054878 2 6 0.000086422 0.000000142 -0.000085059 3 6 -0.000343344 -0.000000892 0.000033671 4 6 -0.000343330 0.000000600 0.000033684 5 6 0.000086460 -0.000000062 -0.000085043 6 6 0.000276121 0.000000327 0.000054841 7 1 0.000037960 0.000000051 0.000015589 8 1 0.000008184 -0.000000023 -0.000006363 9 1 -0.000092405 0.000000637 -0.000065754 10 1 -0.000092403 -0.000000715 -0.000065751 11 1 0.000008182 0.000000030 -0.000006366 12 1 0.000037946 -0.000000019 0.000015577 13 1 0.000034360 0.000001090 0.000071041 14 1 0.000034363 -0.000001061 0.000071043 15 1 -0.000007345 -0.000000126 -0.000017999 16 1 -0.000007330 0.000000122 -0.000017988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343344 RMS 0.000098793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006873502 Magnitude of analytic gradient = 0.0006844604 Magnitude of difference = 0.0000079254 Angle between gradients (degrees)= 0.6165 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821552029 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.66497 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 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 1.470998 -0.733521 -0.231752 2 6 0 0.818923 -1.504959 0.641847 3 6 0 -2.184659 -0.664605 -0.425173 4 6 0 -2.185211 0.662826 -0.425179 5 6 0 0.817664 1.505603 0.641900 6 6 0 1.470368 0.734742 -0.231738 7 1 0 2.070001 -1.183974 -1.029337 8 1 0 0.846525 -2.584239 0.611125 9 1 0 -2.859126 -1.263162 0.172621 10 1 0 -2.860176 1.260826 0.172611 11 1 0 0.844339 2.584907 0.611199 12 1 0 2.068957 1.185725 -1.029334 13 1 0 -1.502730 -1.258232 -1.022080 14 1 0 -1.503776 1.257015 -1.022090 15 1 0 0.209756 -1.117213 1.446790 16 1 0 0.208858 1.117319 1.446857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 3.661419 3.296397 0.000000 4 C 3.918554 3.855212 1.327431 0.000000 5 C 2.490741 3.010563 3.855178 3.296391 0.000000 6 C 1.468264 2.490741 3.918522 3.661401 1.335475 7 H 1.094466 2.112128 4.328614 4.677875 3.405174 8 H 2.127337 1.080070 3.734567 4.561664 4.090060 9 H 4.381097 3.715735 1.081912 2.126253 4.626561 10 H 4.785394 4.626610 2.126253 1.081912 3.715730 11 H 3.480695 4.090060 4.561604 3.734522 1.080070 12 H 2.162683 3.405174 4.677818 4.328554 2.112128 13 H 3.121377 2.866984 1.083383 2.124272 3.973895 14 H 3.665535 3.973930 2.124272 1.083382 2.867009 15 H 2.134351 1.081372 3.072836 3.522594 2.810083 16 H 2.799346 2.810083 3.522595 3.072890 1.081372 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 4.785358 5.074177 3.958457 0.000000 10 H 4.381081 5.632795 5.358773 2.523988 0.000000 11 H 2.127337 4.289298 5.169147 5.358698 3.958407 12 H 1.094465 2.369699 4.289298 5.632739 5.074117 13 H 3.665501 3.573510 3.153514 1.807525 3.100902 14 H 3.121371 4.327859 4.790254 3.100902 1.807524 15 H 2.799346 3.097769 1.804433 3.326085 4.086940 16 H 2.134351 3.858930 3.847935 4.086917 3.326149 11 12 13 14 15 11 H 0.000000 12 H 2.479667 0.000000 13 H 4.790203 4.327808 0.000000 14 H 3.153502 3.573452 2.515246 0.000000 15 H 3.847935 3.858930 3.007958 3.829949 0.000000 16 H 1.804433 3.097769 3.829938 3.008044 2.234532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649694 2.1186009 1.5772798 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8727437688 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.717023516754E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 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 0.000244266 -0.000024441 0.000073673 2 6 0.000099055 0.000028236 -0.000102887 3 6 -0.000326515 -0.000305679 0.000037206 4 6 -0.000326741 0.000305403 0.000037214 5 6 0.000099107 -0.000028117 -0.000102855 6 6 0.000244213 0.000024608 0.000073608 7 1 0.000022020 0.000004701 0.000033028 8 1 0.000007725 0.000001771 -0.000006079 9 1 0.000252530 0.000208944 -0.000366495 10 1 0.000252696 -0.000208723 -0.000366481 11 1 0.000007727 -0.000001761 -0.000006085 12 1 0.000022032 -0.000004672 0.000032985 13 1 -0.000307020 0.000203047 0.000365979 14 1 -0.000306860 -0.000203316 0.000365997 15 1 0.000007888 -0.000003825 -0.000034424 16 1 0.000007876 0.000003824 -0.000034383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366495 RMS 0.000182852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552668478 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.470460 -0.733522 -0.231960 2 6 0 0.818881 -1.504958 0.641958 3 6 0 -2.184115 -0.664605 -0.425088 4 6 0 -2.184667 0.662827 -0.425094 5 6 0 0.817621 1.505602 0.642011 6 6 0 1.469830 0.734743 -0.231945 7 1 0 2.068993 -1.183977 -1.029845 8 1 0 0.846447 -2.584239 0.611212 9 1 0 -2.859487 -1.263148 0.170055 10 1 0 -2.860537 1.260812 0.170045 11 1 0 0.844261 2.584907 0.611286 12 1 0 2.067949 1.185727 -1.029842 13 1 0 -1.501302 -1.258211 -1.019390 14 1 0 -1.502348 1.256995 -1.019400 15 1 0 0.210218 -1.117213 1.447234 16 1 0 0.209320 1.117320 1.447301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660323 3.295871 0.000000 4 C 3.917531 3.854762 1.327432 0.000000 5 C 2.490723 3.010560 3.854727 3.295864 0.000000 6 C 1.468265 2.490723 3.917499 3.660305 1.335440 7 H 1.094428 2.112045 4.327171 4.676541 3.405124 8 H 2.127319 1.080071 3.734062 4.561252 4.090059 9 H 4.380703 3.716390 1.081007 2.125785 4.627077 10 H 4.785030 4.627126 2.125785 1.081007 3.716385 11 H 3.480684 4.090059 4.561191 3.734017 1.080071 12 H 2.162667 3.405125 4.676485 4.327111 2.112045 13 H 3.118768 2.864299 1.082495 2.123808 3.971942 14 H 3.663306 3.971977 2.123808 1.082495 2.864324 15 H 2.134273 1.081335 3.072991 3.522730 2.810068 16 H 2.799287 2.810068 3.522730 3.073044 1.081335 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480684 2.479601 0.000000 9 H 4.784993 5.073060 3.959021 0.000000 10 H 4.380688 5.631784 5.359177 2.523960 0.000000 11 H 2.127319 4.289262 5.169147 5.359101 3.958970 12 H 1.094428 2.369704 4.289262 5.631729 5.073001 13 H 3.663272 3.571082 3.151053 1.805400 3.099637 14 H 3.118762 4.325845 4.788613 3.099637 1.805400 15 H 2.799287 3.097648 1.804407 3.327998 4.088490 16 H 2.134273 3.858835 3.847923 4.088466 3.328061 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 4.788563 4.325795 0.000000 14 H 3.151042 3.571024 2.515207 0.000000 15 H 3.847923 3.858835 3.005564 3.828059 0.000000 16 H 1.804407 3.097648 3.828046 3.005650 2.234533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651001 2.1196087 1.5778206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8867674868 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.717003803128E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000261193 -0.000000135 0.000052450 2 6 0.000087443 0.000000004 -0.000078328 3 6 -0.000330386 -0.000001137 0.000029371 4 6 -0.000330370 0.000000857 0.000029394 5 6 0.000087481 0.000000077 -0.000078311 6 6 0.000261146 0.000000350 0.000052406 7 1 0.000035360 0.000000051 0.000014606 8 1 0.000008116 -0.000000035 -0.000005941 9 1 -0.000084157 0.000000827 -0.000065662 10 1 -0.000084154 -0.000000898 -0.000065658 11 1 0.000008112 0.000000042 -0.000005945 12 1 0.000035343 -0.000000022 0.000014591 13 1 0.000028251 0.000001209 0.000070080 14 1 0.000028255 -0.000001186 0.000070083 15 1 -0.000005825 -0.000000164 -0.000016574 16 1 -0.000005808 0.000000160 -0.000016560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330386 RMS 0.000094369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006571333 Magnitude of analytic gradient = 0.0006538096 Magnitude of difference = 0.0000090599 Angle between gradients (degrees)= 0.7367 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855611191 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.92609 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 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 1.482564 -0.733522 -0.229432 2 6 0 0.822995 -1.504965 0.638501 3 6 0 -2.199485 -0.664604 -0.423993 4 6 0 -2.200036 0.662813 -0.423998 5 6 0 0.821738 1.505613 0.638555 6 6 0 1.481931 0.734753 -0.229420 7 1 0 2.088481 -1.183964 -1.021800 8 1 0 0.850988 -2.584262 0.608092 9 1 0 -2.902454 -1.263204 0.139915 10 1 0 -2.903502 1.260832 0.139907 11 1 0 0.848800 2.584934 0.608164 12 1 0 2.087426 1.185730 -1.021807 13 1 0 -1.489266 -1.258067 -0.987257 14 1 0 -1.490310 1.256861 -0.987265 15 1 0 0.207052 -1.117286 1.438348 16 1 0 0.206165 1.117391 1.438423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687829 3.312172 0.000000 4 C 3.943241 3.868705 1.327417 0.000000 5 C 2.490746 3.010578 3.868674 3.312166 0.000000 6 C 1.468275 2.490746 3.943207 3.687807 1.335463 7 H 1.094478 2.112131 4.360477 4.707370 3.405179 8 H 2.127339 1.080088 3.749089 4.573560 4.090092 9 H 4.432308 3.766431 1.081887 2.126247 4.667396 10 H 4.832331 4.667441 2.126247 1.081887 3.766427 11 H 3.480714 4.090093 4.573498 3.749041 1.080088 12 H 2.162694 3.405179 4.707305 4.360407 2.112131 13 H 3.111466 2.837358 1.083455 2.124202 3.952459 14 H 3.657036 3.952490 2.124202 1.083455 2.837382 15 H 2.134407 1.081404 3.076468 3.525785 2.810179 16 H 2.799431 2.810179 3.525798 3.076533 1.081404 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480714 2.479672 0.000000 9 H 4.832294 5.124967 4.006583 0.000000 10 H 4.432289 5.678598 5.394454 2.524036 0.000000 11 H 2.127339 4.289311 5.169196 5.394379 4.006529 12 H 1.094478 2.369694 4.289311 5.678536 5.124898 13 H 3.657002 3.578681 3.127415 1.807662 3.100872 14 H 3.111454 4.332039 4.772952 3.100873 1.807662 15 H 2.799431 3.097829 1.804437 3.372869 4.125159 16 H 2.134407 3.859022 3.848049 4.125150 3.372942 11 12 13 14 15 11 H 0.000000 12 H 2.479672 0.000000 13 H 4.772900 4.331981 0.000000 14 H 3.127396 3.578610 2.514928 0.000000 15 H 3.848049 3.859022 2.963254 3.794893 0.000000 16 H 1.804437 3.097829 3.794893 2.963350 2.234677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771907 2.0946463 1.5621587 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7442282035 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.716353025506E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 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 0.000229179 -0.000022238 0.000068788 2 6 0.000102516 0.000025630 -0.000090740 3 6 -0.000316562 -0.000295065 0.000029980 4 6 -0.000316767 0.000294798 0.000029994 5 6 0.000102565 -0.000025503 -0.000090704 6 6 0.000229120 0.000022385 0.000068710 7 1 0.000020147 0.000004212 0.000029837 8 1 0.000007975 0.000001587 -0.000005413 9 1 0.000264167 0.000202061 -0.000337526 10 1 0.000264323 -0.000201823 -0.000337506 11 1 0.000007977 -0.000001576 -0.000005421 12 1 0.000020160 -0.000004182 0.000029784 13 1 -0.000316129 0.000195436 0.000335373 14 1 -0.000315981 -0.000195720 0.000335396 15 1 0.000008663 -0.000003344 -0.000030301 16 1 0.000008647 0.000003341 -0.000030251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337526 RMS 0.000175932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579806245 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.482022 -0.733523 -0.229649 2 6 0 0.822945 -1.504964 0.638610 3 6 0 -2.198930 -0.664605 -0.423897 4 6 0 -2.199481 0.662813 -0.423901 5 6 0 0.821687 1.505612 0.638664 6 6 0 1.481390 0.734753 -0.229637 7 1 0 2.087472 -1.183967 -1.022327 8 1 0 0.850901 -2.584263 0.608173 9 1 0 -2.902773 -1.263190 0.137252 10 1 0 -2.903821 1.260817 0.137244 11 1 0 0.848714 2.584935 0.608245 12 1 0 2.086418 1.185731 -1.022333 13 1 0 -1.487862 -1.258051 -0.984456 14 1 0 -1.488906 1.256846 -0.984463 15 1 0 0.207506 -1.117288 1.438801 16 1 0 0.206617 1.117393 1.438876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686717 3.311624 0.000000 4 C 3.942201 3.868236 1.327418 0.000000 5 C 2.490730 3.010577 3.868204 3.311618 0.000000 6 C 1.468276 2.490730 3.942168 3.686695 1.335432 7 H 1.094444 2.112056 4.359024 4.706025 3.405134 8 H 2.127322 1.080089 3.748563 4.573129 4.090093 9 H 4.431884 3.767067 1.081013 2.125794 4.667900 10 H 4.831938 4.667944 2.125794 1.081013 3.767063 11 H 3.480705 4.090093 4.573068 3.748515 1.080089 12 H 2.162679 3.405134 4.705961 4.358956 2.112056 13 H 3.108870 2.834632 1.082599 2.123756 3.950490 14 H 3.654822 3.950521 2.123756 1.082599 2.834655 15 H 2.134337 1.081371 3.076605 3.525905 2.810168 16 H 2.799379 2.810168 3.525918 3.076669 1.081371 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479610 0.000000 9 H 4.831901 5.123812 4.007128 0.000000 10 H 4.431864 5.677551 5.394846 2.524007 0.000000 11 H 2.127322 4.289278 5.169198 5.394771 4.007075 12 H 1.094444 2.369698 4.289278 5.677489 5.123743 13 H 3.654788 3.576302 3.124919 1.805610 3.099653 14 H 3.108858 4.330067 4.771300 3.099653 1.805610 15 H 2.799379 3.097720 1.804415 3.374782 4.126718 16 H 2.134337 3.858937 3.848042 4.126707 3.374855 11 12 13 14 15 11 H 0.000000 12 H 2.479611 0.000000 13 H 4.771249 4.330010 0.000000 14 H 3.124901 3.576232 2.514897 0.000000 15 H 3.848042 3.858937 2.960787 3.792959 0.000000 16 H 1.804415 3.097720 3.792958 2.960881 2.234682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773110 2.0956547 1.5627028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7581484238 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.716334813789E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000244949 -0.000000146 0.000049457 2 6 0.000092425 -0.000000066 -0.000067516 3 6 -0.000320204 -0.000001311 0.000021488 4 6 -0.000320183 0.000001039 0.000021520 5 6 0.000092466 0.000000150 -0.000067498 6 6 0.000244892 0.000000347 0.000049405 7 1 0.000032272 0.000000046 0.000013219 8 1 0.000008374 -0.000000039 -0.000005183 9 1 -0.000074720 0.000000960 -0.000062810 10 1 -0.000074716 -0.000001023 -0.000062805 11 1 0.000008369 0.000000047 -0.000005188 12 1 0.000032252 -0.000000019 0.000013202 13 1 0.000020519 0.000001245 0.000065814 14 1 0.000020524 -0.000001228 0.000065819 15 1 -0.000003618 -0.000000181 -0.000014469 16 1 -0.000003600 0.000000179 -0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320204 RMS 0.000089986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006267088 Magnitude of analytic gradient = 0.0006234389 Magnitude of difference = 0.0000093162 Angle between gradients (degrees)= 0.7996 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872757947 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.18713 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 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 1.494168 -0.733523 -0.227106 2 6 0 0.827678 -1.504971 0.635499 3 6 0 -2.214954 -0.664604 -0.423158 4 6 0 -2.215504 0.662799 -0.423160 5 6 0 0.826422 1.505624 0.635554 6 6 0 1.493532 0.734763 -0.227097 7 1 0 2.106428 -1.183957 -1.014603 8 1 0 0.855997 -2.584286 0.605342 9 1 0 -2.943735 -1.263237 0.106816 10 1 0 -2.944781 1.260829 0.106811 11 1 0 0.853807 2.584963 0.605410 12 1 0 2.105361 1.185737 -1.014621 13 1 0 -1.479151 -1.257927 -0.952778 14 1 0 -1.480192 1.256730 -0.952782 15 1 0 0.205571 -1.117370 1.430633 16 1 0 0.204695 1.117474 1.430718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335451 0.000000 3 C 3.714939 3.329352 0.000000 4 C 3.968604 3.883419 1.327404 0.000000 5 C 2.490752 3.010595 3.883392 3.329346 0.000000 6 C 1.468286 2.490752 3.968569 3.714912 1.335451 7 H 1.094489 2.112130 4.392480 4.737026 3.405184 8 H 2.127335 1.080107 3.764802 4.586447 4.090128 9 H 4.481861 3.815953 1.081829 2.126219 4.707466 10 H 4.877828 4.707506 2.126219 1.081829 3.815949 11 H 3.480732 4.090128 4.586385 3.764749 1.080107 12 H 2.162706 3.405185 4.736952 4.392399 2.112129 13 H 3.105192 2.811603 1.083484 2.124124 3.933914 14 H 3.651647 3.933942 2.124124 1.083484 2.811624 15 H 2.134460 1.081430 3.082285 3.530886 2.810285 16 H 2.799519 2.810285 3.530915 3.082362 1.081429 6 7 8 9 10 6 C 0.000000 7 H 2.162706 0.000000 8 H 3.480732 2.479662 0.000000 9 H 4.877790 5.173782 4.053599 0.000000 10 H 4.481837 5.722697 5.429489 2.524066 0.000000 11 H 2.127335 4.289320 5.169249 5.429416 4.053541 12 H 1.094489 2.369694 4.289320 5.722627 5.173701 13 H 3.651612 3.586875 3.104816 1.807699 3.100796 14 H 3.105173 4.338735 4.758039 3.100796 1.807699 15 H 2.799519 3.097882 1.804440 3.419342 4.163298 16 H 2.134460 3.859115 3.848177 4.163305 3.419426 11 12 13 14 15 11 H 0.000000 12 H 2.479662 0.000000 13 H 4.757987 4.338668 0.000000 14 H 3.104789 3.586789 2.514657 0.000000 15 H 3.848177 3.859115 2.922104 3.762820 0.000000 16 H 1.804439 3.097882 3.762834 2.922209 2.234844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888452 2.0699344 1.5466920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6073798028 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.715730613991E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 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 0.000212945 -0.000019090 0.000062333 2 6 0.000106670 0.000022038 -0.000075159 3 6 -0.000306198 -0.000273172 0.000020274 4 6 -0.000306373 0.000272913 0.000020294 5 6 0.000106719 -0.000021903 -0.000075119 6 6 0.000212879 0.000019219 0.000062242 7 1 0.000018403 0.000003564 0.000025717 8 1 0.000008337 0.000001365 -0.000004521 9 1 0.000260416 0.000187258 -0.000297451 10 1 0.000260552 -0.000187013 -0.000297425 11 1 0.000008337 -0.000001354 -0.000004531 12 1 0.000018415 -0.000003534 0.000025657 13 1 -0.000309830 0.000180428 0.000294089 14 1 -0.000309701 -0.000180716 0.000294118 15 1 0.000009222 -0.000002752 -0.000025286 16 1 0.000009207 0.000002749 -0.000025230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309830 RMS 0.000163821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587724034 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.493652 -0.733524 -0.227321 2 6 0 0.827618 -1.504972 0.635594 3 6 0 -2.214414 -0.664604 -0.423049 4 6 0 -2.214964 0.662800 -0.423052 5 6 0 0.826362 1.505625 0.635649 6 6 0 1.493017 0.734764 -0.227312 7 1 0 2.105480 -1.183959 -1.015115 8 1 0 0.855902 -2.584288 0.605406 9 1 0 -2.944033 -1.263223 0.104127 10 1 0 -2.945078 1.260816 0.104122 11 1 0 0.853711 2.584965 0.605475 12 1 0 2.104414 1.185738 -1.015132 13 1 0 -1.477799 -1.257916 -0.949930 14 1 0 -1.478841 1.256720 -0.949934 15 1 0 0.205982 -1.117374 1.431060 16 1 0 0.205105 1.117478 1.431144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713868 3.328799 0.000000 4 C 3.967602 3.882946 1.327404 0.000000 5 C 2.490739 3.010597 3.882918 3.328793 0.000000 6 C 1.468287 2.490739 3.967567 3.713841 1.335424 7 H 1.094460 2.112065 4.391099 4.735746 3.405147 8 H 2.127320 1.080108 3.764272 4.586014 4.090131 9 H 4.481461 3.816576 1.081019 2.125800 4.707963 10 H 4.877456 4.708002 2.125800 1.081019 3.816571 11 H 3.480724 4.090131 4.585952 3.764220 1.080108 12 H 2.162693 3.405147 4.735673 4.391018 2.112065 13 H 3.102689 2.808892 1.082692 2.123714 3.931969 14 H 3.649514 3.931996 2.123714 1.082692 2.808913 15 H 2.134401 1.081403 3.082375 3.530967 2.810280 16 H 2.799477 2.810280 3.530994 3.082451 1.081402 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480724 2.479608 0.000000 9 H 4.877419 5.172674 4.054133 0.000000 10 H 4.481436 5.721691 5.429877 2.524039 0.000000 11 H 2.127320 4.289292 5.169253 5.429803 4.054076 12 H 1.094460 2.369697 4.289292 5.721622 5.172595 13 H 3.649479 3.584635 3.102337 1.805798 3.099668 14 H 3.102670 4.336878 4.756411 3.099668 1.805797 15 H 2.799477 3.097789 1.804422 3.421201 4.164821 16 H 2.134401 3.859044 3.848176 4.164827 3.421284 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 4.756360 4.336813 0.000000 14 H 3.102311 3.584550 2.514636 0.000000 15 H 3.848176 3.859044 2.919587 3.760862 0.000000 16 H 1.804422 3.097789 3.760875 2.919691 2.234852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889679 2.0708983 1.5472123 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6206635860 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.715715095561E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000226807 -0.000000133 0.000045658 2 6 0.000098648 -0.000000058 -0.000054271 3 6 -0.000309514 -0.000001393 0.000011869 4 6 -0.000309487 0.000001131 0.000011912 5 6 0.000098694 0.000000149 -0.000054250 6 6 0.000226739 0.000000319 0.000045592 7 1 0.000028811 0.000000034 0.000011527 8 1 0.000008745 -0.000000036 -0.000004210 9 1 -0.000064993 0.000001016 -0.000057801 10 1 -0.000064988 -0.000001071 -0.000057794 11 1 0.000008739 0.000000044 -0.000004216 12 1 0.000028788 -0.000000011 0.000011506 13 1 0.000012622 0.000001204 0.000059180 14 1 0.000012628 -0.000001194 0.000059187 15 1 -0.000001130 -0.000000176 -0.000011952 16 1 -0.000001109 0.000000176 -0.000011935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309514 RMS 0.000085282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005936383 Magnitude of analytic gradient = 0.0005908478 Magnitude of difference = 0.0000087756 Angle between gradients (degrees)= 0.8049 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.868975032 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44811 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 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 1.505798 -0.733524 -0.224799 2 6 0 0.833102 -1.504975 0.632952 3 6 0 -2.231186 -0.664605 -0.422757 4 6 0 -2.231734 0.662786 -0.422757 5 6 0 0.831849 1.505633 0.633009 6 6 0 1.505158 0.734774 -0.224794 7 1 0 2.123708 -1.183955 -1.007887 8 1 0 0.861682 -2.584307 0.602987 9 1 0 -2.982938 -1.263259 0.073911 10 1 0 -2.983980 1.260819 0.073911 11 1 0 0.859488 2.584989 0.603051 12 1 0 2.122624 1.185748 -1.007920 13 1 0 -1.472634 -1.257817 -0.919380 14 1 0 -1.473672 1.256625 -0.919379 15 1 0 0.205554 -1.117455 1.423864 16 1 0 0.204693 1.117560 1.423961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742858 3.348224 0.000000 4 C 3.994749 3.899607 1.327392 0.000000 5 C 2.490756 3.010608 3.899584 3.348219 0.000000 6 C 1.468299 2.490756 3.994711 3.742824 1.335437 7 H 1.094499 2.112126 4.424614 4.766834 3.405190 8 H 2.127325 1.080126 3.781963 4.600543 4.090159 9 H 4.529745 3.864338 1.081756 2.126179 4.746783 10 H 4.921863 4.746816 2.126179 1.081756 3.864334 11 H 3.480745 4.090159 4.600479 3.781905 1.080126 12 H 2.162721 3.405190 4.766748 4.424516 2.112125 13 H 3.102963 2.790563 1.083483 2.124049 3.918827 14 H 3.649709 3.918848 2.124049 1.083484 2.790580 15 H 2.134508 1.081448 3.090758 3.538310 2.810389 16 H 2.799606 2.810388 3.538359 3.090852 1.081448 6 7 8 9 10 6 C 0.000000 7 H 2.162721 0.000000 8 H 3.480745 2.479640 0.000000 9 H 4.921825 5.220575 4.099536 0.000000 10 H 4.529714 5.765040 5.463885 2.524079 0.000000 11 H 2.127325 4.289325 5.169297 5.463812 4.099471 12 H 1.094499 2.369703 4.289325 5.764959 5.220479 13 H 3.649673 3.598189 3.086456 1.807671 3.100697 14 H 3.102935 4.348035 4.745971 3.100697 1.807671 15 H 2.799606 3.097928 1.804439 3.465561 4.201391 16 H 2.134508 3.859206 3.848305 4.201419 3.465659 11 12 13 14 15 11 H 0.000000 12 H 2.479640 0.000000 13 H 4.745919 4.347957 0.000000 14 H 3.086419 3.598084 2.514442 0.000000 15 H 3.848305 3.859206 2.885621 3.734547 0.000000 16 H 1.804439 3.097927 3.734580 2.885739 2.235015 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996470 2.0443042 1.5308194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4596843723 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.715161332094E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 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 0.000195298 -0.000015389 0.000054602 2 6 0.000109198 0.000017877 -0.000058404 3 6 -0.000292655 -0.000245886 0.000010193 4 6 -0.000292793 0.000245637 0.000010221 5 6 0.000109250 -0.000017732 -0.000058355 6 6 0.000195220 0.000015495 0.000054491 7 1 0.000016771 0.000002840 0.000021123 8 1 0.000008604 0.000001121 -0.000003545 9 1 0.000246416 0.000168546 -0.000254303 10 1 0.000246529 -0.000168302 -0.000254271 11 1 0.000008604 -0.000001109 -0.000003558 12 1 0.000016784 -0.000002807 0.000021051 13 1 -0.000293047 0.000162054 0.000250331 14 1 -0.000292941 -0.000162339 0.000250365 15 1 0.000009388 -0.000002127 -0.000020005 16 1 0.000009373 0.000002123 -0.000019937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293047 RMS 0.000149039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573498895 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.505332 -0.733525 -0.225000 2 6 0 0.833034 -1.504978 0.633027 3 6 0 -2.230684 -0.664605 -0.422641 4 6 0 -2.231233 0.662787 -0.422641 5 6 0 0.831781 1.505635 0.633084 6 6 0 1.504693 0.734774 -0.224995 7 1 0 2.122862 -1.183956 -1.008357 8 1 0 0.861582 -2.584310 0.603031 9 1 0 -2.983213 -1.263247 0.071270 10 1 0 -2.984256 1.260807 0.071270 11 1 0 0.859388 2.584992 0.603095 12 1 0 2.121779 1.185748 -1.008388 13 1 0 -1.471381 -1.257810 -0.916565 14 1 0 -1.472419 1.256619 -0.916564 15 1 0 0.205903 -1.117461 1.424243 16 1 0 0.205041 1.117566 1.424338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741875 3.347691 0.000000 4 C 3.993828 3.899150 1.327392 0.000000 5 C 2.490746 3.010613 3.899127 3.347686 0.000000 6 C 1.468300 2.490746 3.993791 3.741842 1.335416 7 H 1.094477 2.112073 4.423365 4.765675 3.405160 8 H 2.127312 1.080127 3.781452 4.600124 4.090164 9 H 4.529395 3.864938 1.081027 2.125801 4.747265 10 H 4.921538 4.747298 2.125801 1.081027 3.864934 11 H 3.480739 4.090164 4.600061 3.781395 1.080127 12 H 2.162710 3.405160 4.765590 4.423268 2.112073 13 H 3.100638 2.787948 1.082772 2.123683 3.916962 14 H 3.647730 3.916984 2.123682 1.082772 2.787966 15 H 2.134461 1.081427 3.090795 3.538345 2.810389 16 H 2.799574 2.810389 3.538393 3.090887 1.081427 6 7 8 9 10 6 C 0.000000 7 H 2.162710 0.000000 8 H 3.480739 2.479595 0.000000 9 H 4.921500 5.219567 4.100052 0.000000 10 H 4.529364 5.764123 5.464263 2.524055 0.000000 11 H 2.127312 4.289302 5.169303 5.464190 4.099988 12 H 1.094477 2.369704 4.289302 5.764043 5.219472 13 H 3.647694 3.596173 3.084070 1.805958 3.099684 14 H 3.100610 4.346363 4.744414 3.099684 1.805958 15 H 2.799574 3.097853 1.804426 3.467311 4.202833 16 H 2.134461 3.859151 3.848309 4.202860 3.467409 11 12 13 14 15 11 H 0.000000 12 H 2.479595 0.000000 13 H 4.744363 4.346287 0.000000 14 H 3.084033 3.596069 2.514429 0.000000 15 H 3.848310 3.859151 2.883116 3.732612 0.000000 16 H 1.804425 3.097853 3.732644 2.883232 2.235027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997772 2.0451843 1.5312933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4719081336 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.715148762241E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000206730 -0.000000107 0.000041039 2 6 0.000103484 0.000000004 -0.000040601 3 6 -0.000295658 -0.000001362 0.000002527 4 6 -0.000295626 0.000001110 0.000002583 5 6 0.000103539 0.000000092 -0.000040577 6 6 0.000206645 0.000000276 0.000040959 7 1 0.000025175 0.000000021 0.000009688 8 1 0.000009021 -0.000000027 -0.000003176 9 1 -0.000055838 0.000000982 -0.000051722 10 1 -0.000055832 -0.000001029 -0.000051713 11 1 0.000009014 0.000000036 -0.000003184 12 1 0.000025146 -0.000000001 0.000009662 13 1 0.000005860 0.000001092 0.000051593 14 1 0.000005867 -0.000001088 0.000051602 15 1 0.000001223 -0.000000154 -0.000009350 16 1 0.000001250 0.000000156 -0.000009329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295658 RMS 0.000079993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005563075 Magnitude of analytic gradient = 0.0005542081 Magnitude of difference = 0.0000076859 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854552696 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70908 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 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 1.517391 -0.733526 -0.222544 2 6 0 0.839284 -1.504974 0.630917 3 6 0 -2.248142 -0.664607 -0.422816 4 6 0 -2.248688 0.662774 -0.422812 5 6 0 0.838035 1.505637 0.630975 6 6 0 1.516745 0.734785 -0.222545 7 1 0 2.140191 -1.183957 -1.001764 8 1 0 0.868067 -2.584323 0.601091 9 1 0 -3.020185 -1.263274 0.041501 10 1 0 -3.021223 1.260803 0.041508 11 1 0 0.865868 2.585010 0.601148 12 1 0 2.139083 1.185763 -1.001817 13 1 0 -1.469497 -1.257734 -0.887386 14 1 0 -1.470531 1.256544 -0.887377 15 1 0 0.207073 -1.117535 1.418162 16 1 0 0.206233 1.117643 1.418276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.771484 3.368793 0.000000 4 C 4.021580 3.917275 1.327381 0.000000 5 C 2.490757 3.010612 3.917260 3.368790 0.000000 6 C 1.468311 2.490757 4.021539 3.771442 1.335424 7 H 1.094509 2.112121 4.456722 4.796650 3.405196 8 H 2.127309 1.080144 3.800586 4.615861 4.090179 9 H 4.576019 3.911692 1.081686 2.126137 4.785417 10 H 4.964483 4.785441 2.126136 1.081685 3.911687 11 H 3.480752 4.090179 4.615796 3.800519 1.080144 12 H 2.162738 3.405196 4.796546 4.456602 2.112121 13 H 3.104563 2.774318 1.083472 2.123986 3.907217 14 H 3.651035 3.907230 2.123986 1.083472 2.774332 15 H 2.134553 1.081460 3.102002 3.548160 2.810482 16 H 2.799688 2.810482 3.548237 3.102120 1.081460 6 7 8 9 10 6 C 0.000000 7 H 2.162738 0.000000 8 H 3.480752 2.479610 0.000000 9 H 4.964443 5.265375 4.144492 0.000000 10 H 4.575978 5.805641 5.497700 2.524077 0.000000 11 H 2.127309 4.289328 5.169334 5.497628 4.144418 12 H 1.094509 2.369720 4.289328 5.805544 5.265256 13 H 3.650998 3.612254 3.072395 1.807621 3.100601 14 H 3.104521 4.359638 4.736754 3.100601 1.807621 15 H 2.799688 3.097967 1.804435 3.511642 4.239524 16 H 2.134553 3.859293 3.848423 4.239581 3.511760 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 4.736702 4.359544 0.000000 14 H 3.072343 3.612122 2.514278 0.000000 15 H 3.848424 3.859293 2.854136 3.710272 0.000000 16 H 1.804435 3.097967 3.710332 2.854272 2.235177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094363 2.0178735 1.5146131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3011233944 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.714646439314E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 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 0.000176339 -0.000011665 0.000046230 2 6 0.000108741 0.000013700 -0.000042595 3 6 -0.000274617 -0.000219213 0.000001530 4 6 -0.000274713 0.000218976 0.000001569 5 6 0.000108802 -0.000013545 -0.000042531 6 6 0.000176243 0.000011745 0.000046088 7 1 0.000015171 0.000002138 0.000016592 8 1 0.000008645 0.000000879 -0.000002615 9 1 0.000229112 0.000150117 -0.000214769 10 1 0.000229199 -0.000149875 -0.000214731 11 1 0.000008643 -0.000000866 -0.000002631 12 1 0.000015182 -0.000002102 0.000016502 13 1 -0.000272575 0.000144307 0.000210663 14 1 -0.000272495 -0.000144588 0.000210705 15 1 0.000009170 -0.000001549 -0.000015046 16 1 0.000009155 0.000001541 -0.000014962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274713 RMS 0.000134192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.541929150 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.516981 -0.733526 -0.222728 2 6 0 0.839214 -1.504977 0.630974 3 6 0 -2.247688 -0.664607 -0.422699 4 6 0 -2.248234 0.662774 -0.422695 5 6 0 0.837964 1.505641 0.631032 6 6 0 1.516335 0.734785 -0.222729 7 1 0 2.139455 -1.183957 -1.002184 8 1 0 0.867966 -2.584327 0.601117 9 1 0 -3.020427 -1.263264 0.038954 10 1 0 -3.021466 1.260792 0.038962 11 1 0 0.865768 2.585015 0.601174 12 1 0 2.138348 1.185763 -1.002236 13 1 0 -1.468371 -1.257730 -0.884658 14 1 0 -1.469405 1.256541 -0.884650 15 1 0 0.207361 -1.117543 1.418488 16 1 0 0.206521 1.117651 1.418601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 3.770606 3.368295 0.000000 4 C 4.020757 3.916848 1.327381 0.000000 5 C 2.490751 3.010618 3.916832 3.368291 0.000000 6 C 1.468312 2.490751 4.020716 3.770565 1.335407 7 H 1.094492 2.112081 4.455620 4.795627 3.405174 8 H 2.127299 1.080145 3.800109 4.615470 4.090187 9 H 4.575716 3.912255 1.081036 2.125800 4.785872 10 H 4.964200 4.785896 2.125800 1.081036 3.912250 11 H 3.480748 4.090187 4.615405 3.800043 1.080145 12 H 2.162730 3.405174 4.795524 4.455501 2.112081 13 H 3.102462 2.771862 1.082837 2.123660 3.905473 14 H 3.649247 3.905486 2.123660 1.082837 2.771876 15 H 2.134517 1.081445 3.101997 3.548159 2.810487 16 H 2.799665 2.810487 3.548235 3.102113 1.081444 6 7 8 9 10 6 C 0.000000 7 H 2.162730 0.000000 8 H 3.480748 2.479575 0.000000 9 H 4.964161 5.264470 4.144978 0.000000 10 H 4.575675 5.804815 5.498058 2.524057 0.000000 11 H 2.127299 4.289310 5.169342 5.497986 4.144904 12 H 1.094492 2.369720 4.289311 5.804720 5.264352 13 H 3.649211 3.610493 3.070156 1.806092 3.099699 14 H 3.102421 4.358177 4.735300 3.099698 1.806092 15 H 2.799665 3.097911 1.804426 3.513256 4.240860 16 H 2.134517 3.859253 3.848432 4.240917 3.513373 11 12 13 14 15 11 H 0.000000 12 H 2.479575 0.000000 13 H 4.735249 4.358085 0.000000 14 H 3.070105 3.610363 2.514271 0.000000 15 H 3.848433 3.859253 2.851704 3.708404 0.000000 16 H 1.804425 3.097911 3.708463 2.851838 2.235194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095699 2.0186554 1.5150331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3121404941 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.714636372437E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000185206 -0.000000081 0.000035816 2 6 0.000105254 0.000000081 -0.000028143 3 6 -0.000277405 -0.000001263 -0.000005077 4 6 -0.000277364 0.000001024 -0.000005006 5 6 0.000105325 0.000000019 -0.000028110 6 6 0.000185095 0.000000232 0.000035713 7 1 0.000021562 0.000000009 0.000007863 8 1 0.000009065 -0.000000017 -0.000002218 9 1 -0.000047702 0.000000897 -0.000045666 10 1 -0.000047695 -0.000000937 -0.000045655 11 1 0.000009056 0.000000025 -0.000002228 12 1 0.000021525 0.000000007 0.000007829 13 1 0.000000864 0.000000953 0.000044356 14 1 0.000000871 -0.000000954 0.000044367 15 1 0.000003153 -0.000000126 -0.000006935 16 1 0.000003188 0.000000130 -0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277405 RMS 0.000073995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005141223 Magnitude of analytic gradient = 0.0005126531 Magnitude of difference = 0.0000065058 Angle between gradients (degrees)= 0.7073 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847722614 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.97008 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 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 1.528859 -0.733527 -0.220384 2 6 0 0.846166 -1.504967 0.629400 3 6 0 -2.265679 -0.664610 -0.423307 4 6 0 -2.266222 0.662762 -0.423298 5 6 0 0.844923 1.505637 0.629462 6 6 0 1.528205 0.734796 -0.220393 7 1 0 2.155771 -1.183963 -0.996309 8 1 0 0.875099 -2.584332 0.599668 9 1 0 -3.055713 -1.263284 0.009546 10 1 0 -3.056746 1.260783 0.009563 11 1 0 0.872892 2.585026 0.599715 12 1 0 2.154628 1.185781 -0.996393 13 1 0 -1.469212 -1.257673 -0.856680 14 1 0 -1.470240 1.256482 -0.856661 15 1 0 0.210075 -1.117608 1.413562 16 1 0 0.209268 1.117720 1.413701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 3.800585 3.390866 0.000000 4 C 4.048881 3.936265 1.327372 0.000000 5 C 2.490756 3.010604 3.936259 3.390864 0.000000 6 C 1.468323 2.490756 4.048835 3.800530 1.335411 7 H 1.094519 2.112117 4.488572 4.826257 3.405202 8 H 2.127290 1.080161 3.820509 4.632275 4.090188 9 H 4.620803 3.958193 1.081631 2.126101 4.823503 10 H 5.005789 4.823515 2.126100 1.081631 3.958187 11 H 3.480755 4.090189 4.632207 3.820431 1.080161 12 H 2.162758 3.405203 4.826126 4.488419 2.112117 13 H 3.109346 2.762348 1.083464 2.123938 3.898681 14 H 3.655076 3.898681 2.123938 1.083464 2.762357 15 H 2.134594 1.081466 3.115871 3.560311 2.810562 16 H 2.799763 2.810561 3.560430 3.116023 1.081466 6 7 8 9 10 6 C 0.000000 7 H 2.162758 0.000000 8 H 3.480755 2.479575 0.000000 9 H 5.005747 5.308258 4.188639 0.000000 10 H 4.620748 5.844561 5.531051 2.524067 0.000000 11 H 2.127290 4.289330 5.169358 5.530979 4.188551 12 H 1.094518 2.369745 4.289331 5.844441 5.308107 13 H 3.655038 3.628420 3.062151 1.807585 3.100525 14 H 3.109287 4.373011 4.730048 3.100526 1.807585 15 H 2.799763 3.098002 1.804428 3.557788 4.277858 16 H 2.134593 3.859374 3.848528 4.277959 3.557937 11 12 13 14 15 11 H 0.000000 12 H 2.479575 0.000000 13 H 4.729997 4.372895 0.000000 14 H 3.062080 3.628250 2.514155 0.000000 15 H 3.848529 3.859375 2.827300 3.689671 0.000000 16 H 1.804428 3.098002 3.689772 2.827463 2.235328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181720 1.9909264 1.4982209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1334659666 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.714184924520E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 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 0.000156490 -0.000008301 0.000037835 2 6 0.000105075 0.000009905 -0.000028965 3 6 -0.000252356 -0.000197762 -0.000004832 4 6 -0.000252407 0.000197539 -0.000004780 5 6 0.000105152 -0.000009737 -0.000028877 6 6 0.000156365 0.000008350 0.000037647 7 1 0.000013544 0.000001521 0.000012487 8 1 0.000008421 0.000000653 -0.000001809 9 1 0.000214983 0.000135236 -0.000182667 10 1 0.000215042 -0.000134985 -0.000182619 11 1 0.000008418 -0.000000639 -0.000001828 12 1 0.000013553 -0.000001481 0.000012372 13 1 -0.000254825 0.000130166 0.000178677 14 1 -0.000254772 -0.000130453 0.000178729 15 1 0.000008664 -0.000001060 -0.000010738 16 1 0.000008650 0.000001048 -0.000010631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254825 RMS 0.000121281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579822585 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.528494 -0.733528 -0.220552 2 6 0 0.846094 -1.504971 0.629446 3 6 0 -2.265266 -0.664610 -0.423192 4 6 0 -2.265809 0.662762 -0.423183 5 6 0 0.844850 1.505641 0.629506 6 6 0 1.527840 0.734796 -0.220561 7 1 0 2.155122 -1.183963 -0.996689 8 1 0 0.874999 -2.584337 0.599682 9 1 0 -3.055910 -1.263275 0.007091 10 1 0 -3.056942 1.260774 0.007109 11 1 0 0.872793 2.585031 0.599730 12 1 0 2.153982 1.185781 -0.996772 13 1 0 -1.468211 -1.257671 -0.854044 14 1 0 -1.469238 1.256480 -0.854025 15 1 0 0.210316 -1.117617 1.413849 16 1 0 0.209507 1.117730 1.413987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.799793 3.390400 0.000000 4 C 4.048138 3.935865 1.327373 0.000000 5 C 2.490752 3.010613 3.935859 3.390398 0.000000 6 C 1.468324 2.490752 4.048092 3.799739 1.335399 7 H 1.094507 2.112088 4.487590 4.825344 3.405187 8 H 2.127283 1.080162 3.820064 4.631909 4.090198 9 H 4.620521 3.958709 1.081046 2.125797 4.823922 10 H 5.005526 4.823934 2.125797 1.081046 3.958702 11 H 3.480753 4.090198 4.631842 3.819986 1.080162 12 H 2.162752 3.405187 4.825214 4.487438 2.112088 13 H 3.107455 2.760055 1.082890 2.123645 3.897059 14 H 3.653467 3.897059 2.123645 1.082890 2.760064 15 H 2.134569 1.081455 3.115838 3.560286 2.810571 16 H 2.799749 2.810571 3.560403 3.115988 1.081455 6 7 8 9 10 6 C 0.000000 7 H 2.162752 0.000000 8 H 3.480753 2.479549 0.000000 9 H 5.005484 5.307422 4.189083 0.000000 10 H 4.620467 5.843798 5.531382 2.524049 0.000000 11 H 2.127283 4.289317 5.169368 5.531310 4.188995 12 H 1.094507 2.369745 4.289318 5.843679 5.307272 13 H 3.653429 3.626889 3.060064 1.806204 3.099712 14 H 3.107396 4.371740 4.728699 3.099712 1.806205 15 H 2.799749 3.097962 1.804422 3.559272 4.279093 16 H 2.134569 3.859348 3.848541 4.279192 3.559419 11 12 13 14 15 11 H 0.000000 12 H 2.479549 0.000000 13 H 4.728649 4.371625 0.000000 14 H 3.059994 3.626720 2.514152 0.000000 15 H 3.848541 3.859348 2.824962 3.687885 0.000000 16 H 1.804422 3.097962 3.687985 2.825123 2.235347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183015 1.9916250 1.4985962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1434408539 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.714176618965E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000162970 -0.000000060 0.000030294 2 6 0.000103579 0.000000141 -0.000017676 3 6 -0.000255052 -0.000001167 -0.000010423 4 6 -0.000254999 0.000000942 -0.000010332 5 6 0.000103675 -0.000000038 -0.000017628 6 6 0.000162820 0.000000192 0.000030155 7 1 0.000018112 0.000000001 0.000006158 8 1 0.000008845 -0.000000009 -0.000001405 9 1 -0.000040601 0.000000816 -0.000040278 10 1 -0.000040592 -0.000000850 -0.000040263 11 1 0.000008833 0.000000017 -0.000001418 12 1 0.000018062 0.000000013 0.000006113 13 1 -0.000002416 0.000000839 0.000038165 14 1 -0.000002407 -0.000000844 0.000038180 15 1 0.000004563 -0.000000102 -0.000004841 16 1 0.000004610 0.000000108 -0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255052 RMS 0.000067351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004676585 Magnitude of analytic gradient = 0.0004666233 Magnitude of difference = 0.0000055995 Angle between gradients (degrees)= 0.6750 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 128 Maximum DWI gradient std dev = 0.860124559 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.23115 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 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 1.540110 -0.733528 -0.218357 2 6 0 0.853660 -1.504956 0.628388 3 6 0 -2.283625 -0.664615 -0.424178 4 6 0 -2.284164 0.662750 -0.424161 5 6 0 0.852425 1.505633 0.628454 6 6 0 1.539442 0.734806 -0.218378 7 1 0 2.170359 -1.183974 -0.991582 8 1 0 0.882697 -2.584335 0.598708 9 1 0 -3.089781 -1.263291 -0.022238 10 1 0 -3.090805 1.260761 -0.022206 11 1 0 0.880479 2.585038 0.598742 12 1 0 2.169163 1.185802 -0.991712 13 1 0 -1.471176 -1.257628 -0.826871 14 1 0 -1.472195 1.256433 -0.826837 15 1 0 0.214466 -1.117674 1.410063 16 1 0 0.213708 1.117793 1.410241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.829891 3.414180 0.000000 4 C 4.076398 3.956355 1.327365 0.000000 5 C 2.490752 3.010589 3.956365 3.414182 0.000000 6 C 1.468335 2.490752 4.076343 3.829817 1.335399 7 H 1.094528 2.112115 4.519918 4.855423 3.405210 8 H 2.127269 1.080178 3.841513 4.649606 4.090188 9 H 4.664226 4.004053 1.081599 2.126075 4.861206 10 H 5.045893 4.861200 2.126075 1.081598 4.004046 11 H 3.480753 4.090189 4.649534 3.841417 1.080178 12 H 2.162780 3.405210 4.855251 4.519714 2.112115 13 H 3.116539 2.753872 1.083466 2.123906 3.892647 14 H 3.661171 3.892627 2.123906 1.083466 2.753875 15 H 2.134631 1.081467 3.132118 3.574555 2.810631 16 H 2.799833 2.810630 3.574738 3.132326 1.081466 6 7 8 9 10 6 C 0.000000 7 H 2.162780 0.000000 8 H 3.480753 2.479538 0.000000 9 H 5.045846 5.349299 4.232177 0.000000 10 H 4.664150 5.881859 5.564083 2.524052 0.000000 11 H 2.127269 4.289332 5.169374 5.564010 4.232066 12 H 1.094528 2.369777 4.289332 5.881703 5.349095 13 H 3.661131 3.646003 3.055020 1.807581 3.100478 14 H 3.116452 4.387588 4.725378 3.100479 1.807581 15 H 2.799833 3.098034 1.804418 3.604267 4.316615 16 H 2.134631 3.859452 3.848622 4.316781 3.604463 11 12 13 14 15 11 H 0.000000 12 H 2.479538 0.000000 13 H 4.725329 4.387436 0.000000 14 H 3.054921 3.645773 2.514061 0.000000 15 H 3.848622 3.859452 2.804434 3.672183 0.000000 16 H 1.804417 3.098033 3.672347 2.804641 2.235468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258752 1.9637809 1.4818028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9591445344 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713774902472E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 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 0.000136299 -0.000005451 0.000029822 2 6 0.000098724 0.000006654 -0.000017806 3 6 -0.000227034 -0.000183272 -0.000008898 4 6 -0.000227026 0.000183065 -0.000008827 5 6 0.000098831 -0.000006467 -0.000017682 6 6 0.000136122 0.000005463 0.000029564 7 1 0.000011884 0.000001010 0.000008943 8 1 0.000007970 0.000000453 -0.000001144 9 1 0.000207368 0.000125156 -0.000158384 10 1 0.000207393 -0.000124880 -0.000158321 11 1 0.000007962 -0.000000439 -0.000001171 12 1 0.000011886 -0.000000964 0.000008791 13 1 -0.000243166 0.000120699 0.000154610 14 1 -0.000243149 -0.000121011 0.000154679 15 1 0.000007972 -0.000000665 -0.000007157 16 1 0.000007964 0.000000648 -0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243166 RMS 0.000111151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575219247 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.539770 -0.733529 -0.218516 2 6 0 0.853585 -1.504961 0.628427 3 6 0 -2.283234 -0.664615 -0.424065 4 6 0 -2.283772 0.662751 -0.424048 5 6 0 0.852350 1.505638 0.628492 6 6 0 1.539102 0.734806 -0.218538 7 1 0 2.169763 -1.183973 -0.991940 8 1 0 0.882597 -2.584341 0.598716 9 1 0 -3.089926 -1.263283 -0.024655 10 1 0 -3.090950 1.260753 -0.024623 11 1 0 0.880380 2.585043 0.598750 12 1 0 2.168569 1.185801 -0.992069 13 1 0 -1.470266 -1.257628 -0.824272 14 1 0 -1.471285 1.256433 -0.824238 15 1 0 0.214676 -1.117685 1.410327 16 1 0 0.213916 1.117804 1.410504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.829146 3.413730 0.000000 4 C 4.075698 3.955968 1.327366 0.000000 5 C 2.490750 3.010599 3.955977 3.413731 0.000000 6 C 1.468335 2.490751 4.075644 3.829073 1.335392 7 H 1.094521 2.112095 4.519004 4.854571 3.405200 8 H 2.127264 1.080179 3.841083 4.649252 4.090199 9 H 4.663937 4.004523 1.081057 2.125795 4.861590 10 H 5.045624 4.861584 2.125795 1.081057 4.004515 11 H 3.480753 4.090199 4.649181 3.840987 1.080179 12 H 2.162776 3.405200 4.854402 4.518802 2.112095 13 H 3.114793 2.751689 1.082934 2.123635 3.891106 14 H 3.659685 3.891086 2.123634 1.082934 2.751692 15 H 2.134616 1.081460 3.132063 3.574511 2.810644 16 H 2.799827 2.810643 3.574692 3.132268 1.081460 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 3.480753 2.479518 0.000000 9 H 5.045577 5.348482 4.232579 0.000000 10 H 4.663862 5.881113 5.564385 2.524036 0.000000 11 H 2.127264 4.289323 5.169385 5.564312 4.232469 12 H 1.094521 2.369775 4.289323 5.880958 5.348281 13 H 3.659646 3.644633 3.053036 1.806300 3.099725 14 H 3.114707 4.386449 4.724098 3.099725 1.806300 15 H 2.799827 3.098007 1.804415 3.605657 4.317779 16 H 2.134615 3.859437 3.848638 4.317943 3.605851 11 12 13 14 15 11 H 0.000000 12 H 2.479518 0.000000 13 H 4.724050 4.386299 0.000000 14 H 3.052938 3.644405 2.514060 0.000000 15 H 3.848639 3.859437 2.802151 3.670447 0.000000 16 H 1.804414 3.098007 3.670609 2.802355 2.235489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259956 1.9644299 1.4821530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9684525117 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713767654416E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000140720 -0.000000046 0.000024746 2 6 0.000098986 0.000000169 -0.000009233 3 6 -0.000229777 -0.000001135 -0.000013717 4 6 -0.000229705 0.000000924 -0.000013595 5 6 0.000099125 -0.000000063 -0.000009160 6 6 0.000140506 0.000000160 0.000024549 7 1 0.000014894 -0.000000004 0.000004616 8 1 0.000008399 -0.000000003 -0.000000745 9 1 -0.000034323 0.000000783 -0.000035707 10 1 -0.000034311 -0.000000810 -0.000035687 11 1 0.000008383 0.000000012 -0.000000764 12 1 0.000014822 0.000000015 0.000004553 13 1 -0.000004395 0.000000784 0.000033119 14 1 -0.000004382 -0.000000792 0.000033139 15 1 0.000005496 -0.000000083 -0.000003083 16 1 0.000005562 0.000000091 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229777 RMS 0.000060266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004183275 Magnitude of analytic gradient = 0.0004175336 Magnitude of difference = 0.0000051491 Angle between gradients (degrees)= 0.6975 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867459326 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49227 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49227 2 -0.04144 -11.23115 3 -0.04140 -10.97008 4 -0.04135 -10.70908 5 -0.04129 -10.44811 6 -0.04123 -10.18713 7 -0.04116 -9.92609 8 -0.04109 -9.66497 9 -0.04101 -9.40379 10 -0.04094 -9.14259 11 -0.04086 -8.88142 12 -0.04078 -8.62029 13 -0.04069 -8.35921 14 -0.04060 -8.09814 15 -0.04049 -7.83704 16 -0.04037 -7.57591 17 -0.04024 -7.31474 18 -0.04008 -7.05354 19 -0.03989 -6.79231 20 -0.03967 -6.53106 21 -0.03941 -6.26981 22 -0.03910 -6.00855 23 -0.03874 -5.74729 24 -0.03832 -5.48602 25 -0.03782 -5.22476 26 -0.03724 -4.96350 27 -0.03656 -4.70223 28 -0.03578 -4.44097 29 -0.03486 -4.17971 30 -0.03381 -3.91844 31 -0.03260 -3.65717 32 -0.03122 -3.39589 33 -0.02965 -3.13461 34 -0.02787 -2.87333 35 -0.02588 -2.61205 36 -0.02367 -2.35077 37 -0.02123 -2.08950 38 -0.01857 -1.82824 39 -0.01569 -1.56699 40 -0.01263 -1.30576 41 -0.00945 -1.04456 42 -0.00627 -0.78339 43 -0.00331 -0.52224 44 -0.00098 -0.26111 45 0.00000 0.00000 46 -0.00132 0.26125 47 -0.00559 0.52249 48 -0.01252 0.78373 49 -0.02130 1.04496 50 -0.03118 1.30619 51 -0.04162 1.56742 52 -0.05225 1.82866 53 -0.06277 2.08991 54 -0.07293 2.35116 55 -0.08246 2.61242 56 -0.09112 2.87367 57 -0.09860 3.13492 58 -0.10462 3.39611 59 -0.10887 3.65702 60 -0.11121 3.91488 61 -0.11226 4.16523 62 -0.11300 4.42583 63 -0.11358 4.68707 64 -0.11401 4.94836 65 -0.11432 5.20965 66 -0.11452 5.47095 67 -0.11462 5.73228 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 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 1.539770 -0.733529 -0.218516 2 6 0 0.853585 -1.504961 0.628427 3 6 0 -2.283234 -0.664615 -0.424065 4 6 0 -2.283772 0.662751 -0.424048 5 6 0 0.852350 1.505638 0.628492 6 6 0 1.539102 0.734806 -0.218538 7 1 0 2.169763 -1.183973 -0.991940 8 1 0 0.882597 -2.584341 0.598716 9 1 0 -3.089926 -1.263283 -0.024655 10 1 0 -3.090950 1.260753 -0.024623 11 1 0 0.880380 2.585043 0.598750 12 1 0 2.168569 1.185801 -0.992069 13 1 0 -1.470266 -1.257628 -0.824272 14 1 0 -1.471285 1.256433 -0.824238 15 1 0 0.214676 -1.117685 1.410327 16 1 0 0.213916 1.117804 1.410504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.829146 3.413730 0.000000 4 C 4.075698 3.955968 1.327366 0.000000 5 C 2.490750 3.010599 3.955977 3.413731 0.000000 6 C 1.468335 2.490751 4.075644 3.829073 1.335392 7 H 1.094521 2.112095 4.519004 4.854571 3.405200 8 H 2.127264 1.080179 3.841083 4.649252 4.090199 9 H 4.663937 4.004523 1.081057 2.125795 4.861590 10 H 5.045624 4.861584 2.125795 1.081057 4.004515 11 H 3.480753 4.090199 4.649181 3.840987 1.080179 12 H 2.162776 3.405200 4.854402 4.518802 2.112095 13 H 3.114793 2.751689 1.082934 2.123635 3.891106 14 H 3.659685 3.891086 2.123634 1.082934 2.751692 15 H 2.134616 1.081460 3.132063 3.574511 2.810644 16 H 2.799827 2.810643 3.574692 3.132268 1.081460 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 3.480753 2.479518 0.000000 9 H 5.045577 5.348482 4.232579 0.000000 10 H 4.663862 5.881113 5.564385 2.524036 0.000000 11 H 2.127264 4.289323 5.169385 5.564312 4.232469 12 H 1.094521 2.369775 4.289323 5.880958 5.348281 13 H 3.659646 3.644633 3.053036 1.806300 3.099725 14 H 3.114707 4.386449 4.724098 3.099725 1.806300 15 H 2.799827 3.098007 1.804415 3.605657 4.317779 16 H 2.134615 3.859437 3.848638 4.317943 3.605851 11 12 13 14 15 11 H 0.000000 12 H 2.479518 0.000000 13 H 4.724050 4.386299 0.000000 14 H 3.052938 3.644405 2.514060 0.000000 15 H 3.848639 3.859437 2.802151 3.670447 0.000000 16 H 1.804414 3.098007 3.670609 2.802355 2.235489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259956 1.9644299 1.4821530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67606 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21365 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.49951 -0.07298 0.32680 -0.29069 -0.03017 2 1PX -0.06120 -0.00089 -0.06790 -0.15395 -0.00615 3 1PY 0.05614 -0.01111 -0.22290 -0.22199 0.01839 4 1PZ 0.07403 -0.00769 0.08346 0.18959 -0.00145 5 2 C 1S 0.36985 -0.03665 0.47502 0.36557 -0.00410 6 1PX 0.06548 -0.02042 0.06615 -0.08792 -0.02684 7 1PY 0.11123 -0.01431 0.01991 -0.09097 -0.00644 8 1PZ -0.08307 0.01210 -0.08266 0.10783 0.01288 9 3 C 1S 0.07335 0.59535 0.01437 -0.02059 0.44376 10 1PX 0.00917 -0.00167 0.00514 0.01371 -0.00107 11 1PY 0.01896 0.18298 -0.01087 -0.01310 -0.32416 12 1PZ 0.00006 0.00072 -0.00043 0.00121 0.00097 13 4 C 1S 0.07335 0.59535 -0.01438 -0.02059 -0.44376 14 1PX 0.00918 -0.00152 -0.00513 0.01370 0.00133 15 1PY -0.01896 -0.18298 -0.01088 0.01311 -0.32416 16 1PZ 0.00006 0.00072 0.00043 0.00121 -0.00097 17 5 C 1S 0.36985 -0.03666 -0.47502 0.36557 0.00409 18 1PX 0.06557 -0.02043 -0.06616 -0.08799 0.02684 19 1PY -0.11117 0.01429 0.01985 0.09090 -0.00642 20 1PZ -0.08308 0.01210 0.08267 0.10784 -0.01289 21 6 C 1S 0.49951 -0.07298 -0.32680 -0.29069 0.03018 22 1PX -0.06114 -0.00090 0.06808 -0.15413 0.00613 23 1PY -0.05620 0.01110 -0.22284 0.22186 0.01839 24 1PZ 0.07403 -0.00769 -0.08347 0.18960 0.00145 25 7 H 1S 0.17748 -0.02868 0.14404 -0.20639 -0.01941 26 8 H 1S 0.12372 -0.01017 0.21239 0.21837 0.00271 27 9 H 1S 0.02617 0.22913 0.00771 -0.01073 0.31488 28 10 H 1S 0.02617 0.22913 -0.00771 -0.01074 -0.31488 29 11 H 1S 0.12372 -0.01017 -0.21239 0.21837 -0.00272 30 12 H 1S 0.17748 -0.02868 -0.14404 -0.20639 0.01941 31 13 H 1S 0.04038 0.22583 0.01959 0.00583 0.30988 32 14 H 1S 0.04038 0.22583 -0.01959 0.00582 -0.30988 33 15 H 1S 0.15105 -0.00532 0.16745 0.23257 0.01436 34 16 H 1S 0.15105 -0.00533 -0.16745 0.23257 -0.01435 6 7 8 9 10 O O O O O Eigenvalues -- -0.67606 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.30568 -0.01049 -0.00462 -0.01041 -0.00022 2 1PX 0.08779 0.19425 0.00640 0.19480 -0.03802 3 1PY -0.16467 -0.30628 0.00612 0.29725 -0.02598 4 1PZ -0.10854 -0.23640 -0.05699 -0.23902 -0.00197 5 2 C 1S -0.23732 0.05450 -0.01203 0.01604 -0.01085 6 1PX 0.20582 0.08858 -0.04053 -0.27939 0.00128 7 1PY 0.13614 -0.36321 -0.02524 -0.11692 0.01224 8 1PZ -0.25474 -0.10570 -0.00084 0.34531 -0.05076 9 3 C 1S 0.02863 0.00433 0.00075 -0.00653 -0.00168 10 1PX -0.00685 -0.03100 0.49856 -0.02996 0.00694 11 1PY -0.02051 0.00084 0.00596 -0.05560 -0.61014 12 1PZ 0.00009 0.00623 -0.24633 0.03327 -0.00382 13 4 C 1S -0.02862 0.00433 0.00075 -0.00653 -0.00168 14 1PX 0.00685 -0.03100 0.49857 -0.03001 0.00645 15 1PY -0.02051 -0.00087 -0.00555 0.05558 0.61014 16 1PZ -0.00009 0.00623 -0.24633 0.03327 -0.00381 17 5 C 1S 0.23732 0.05450 -0.01203 0.01604 -0.01086 18 1PX -0.20589 0.08825 -0.04055 -0.27944 0.00129 19 1PY 0.13596 0.36328 0.02523 0.11668 -0.01208 20 1PZ 0.25478 -0.10571 -0.00083 0.34535 -0.05077 21 6 C 1S -0.30568 -0.01049 -0.00463 -0.01041 -0.00024 22 1PX -0.08761 0.19396 0.00640 0.19505 -0.03799 23 1PY -0.16475 0.30645 -0.00612 -0.29708 0.02595 24 1PZ 0.10857 -0.23642 -0.05699 -0.23903 -0.00204 25 7 H 1S 0.26381 0.26117 0.02700 0.11401 -0.00760 26 8 H 1S -0.19625 0.26262 0.01171 0.08464 -0.01261 27 9 H 1S 0.02380 0.01767 -0.30532 0.04286 0.24458 28 10 H 1S -0.02379 0.01766 -0.30532 0.04286 0.24458 29 11 H 1S 0.19625 0.26262 0.01173 0.08464 -0.01251 30 12 H 1S -0.26381 0.26117 0.02700 0.11401 -0.00755 31 13 H 1S 0.01253 -0.01482 0.30131 -0.00136 0.24881 32 14 H 1S -0.01254 -0.01482 0.30131 -0.00136 0.24881 33 15 H 1S -0.26025 -0.14080 0.00847 0.27945 -0.02751 34 16 H 1S 0.26025 -0.14080 0.00846 0.27945 -0.02756 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04869 -0.08272 -0.05115 0.00715 -0.00363 2 1PX -0.18302 -0.22202 0.07055 0.03953 0.43413 3 1PY 0.01391 -0.00516 -0.42044 -0.00034 -0.02494 4 1PZ 0.22468 0.27681 -0.13548 0.00334 0.34130 5 2 C 1S 0.04195 0.03545 0.00242 0.00780 -0.00047 6 1PX -0.02263 0.25042 -0.09622 0.01821 0.33144 7 1PY 0.49520 -0.11181 0.32652 0.01058 0.02123 8 1PZ 0.02544 -0.30235 0.07795 0.05922 0.27864 9 3 C 1S -0.00137 0.00415 -0.00352 -0.00231 0.01226 10 1PX 0.00415 -0.03638 0.01016 -0.44922 0.01595 11 1PY 0.00134 -0.00293 0.00471 0.00156 -0.03789 12 1PZ -0.00014 0.01400 0.03663 0.22273 -0.05636 13 4 C 1S 0.00137 -0.00415 -0.00352 0.00230 0.01226 14 1PX -0.00418 0.03637 0.00978 0.44923 0.01599 15 1PY 0.00114 -0.00291 -0.00470 0.00192 0.03790 16 1PZ 0.00016 -0.01400 0.03681 -0.22269 -0.05640 17 5 C 1S -0.04194 -0.03545 0.00243 -0.00780 -0.00051 18 1PX 0.02214 -0.25041 -0.09588 -0.01836 0.33140 19 1PY 0.49522 -0.11203 -0.32662 0.01029 -0.02090 20 1PZ -0.02547 0.30229 0.07802 -0.05918 0.27870 21 6 C 1S -0.04869 0.08272 -0.05114 -0.00720 -0.00360 22 1PX 0.18292 0.22178 0.07018 -0.03953 0.43427 23 1PY 0.01406 -0.00497 0.42050 -0.00003 0.02534 24 1PZ -0.22476 -0.27701 -0.13548 -0.00350 0.34108 25 7 H 1S -0.16873 -0.31505 0.23522 0.02145 0.01444 26 8 H 1S -0.33668 0.11973 -0.27382 -0.00694 -0.01656 27 9 H 1S -0.00350 0.02944 0.00085 0.34666 -0.00133 28 10 H 1S 0.00343 -0.02944 0.00114 -0.34666 -0.00139 29 11 H 1S 0.33668 -0.11973 -0.27382 0.00671 -0.01657 30 12 H 1S 0.16873 0.31505 0.23523 -0.02125 0.01461 31 13 H 1S 0.00120 -0.02501 -0.00632 -0.34853 0.02864 32 14 H 1S -0.00129 0.02500 -0.00662 0.34852 0.02870 33 15 H 1S 0.15317 -0.28756 0.20852 0.02858 0.01198 34 16 H 1S -0.15316 0.28756 0.20854 -0.02841 0.01207 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00263 0.00007 0.00033 -0.00018 0.00124 2 1PX 0.02542 -0.32868 -0.33901 0.02303 -0.43816 3 1PY 0.01216 -0.00051 -0.00106 -0.00074 -0.00016 4 1PZ 0.03133 -0.26728 -0.27524 0.01897 -0.35573 5 2 C 1S -0.00809 0.00068 -0.00040 -0.00461 -0.00070 6 1PX 0.03144 -0.43678 0.43114 -0.00819 0.32914 7 1PY -0.01780 -0.00186 0.00168 -0.00198 0.00122 8 1PZ -0.00183 -0.35452 0.35098 -0.01407 0.26821 9 3 C 1S 0.00086 -0.01345 0.00671 -0.00032 0.00602 10 1PX 0.31475 -0.04049 0.01152 0.31262 0.02066 11 1PY -0.00141 0.00930 -0.00703 0.00055 -0.00401 12 1PZ 0.63023 0.02647 0.00113 0.63331 0.02661 13 4 C 1S 0.00086 0.01345 0.00671 0.00032 -0.00602 14 1PX 0.31474 0.04049 0.01152 -0.31262 -0.02066 15 1PY 0.00165 0.00933 0.00704 0.00031 -0.00403 16 1PZ 0.63023 -0.02647 0.00113 -0.63331 -0.02661 17 5 C 1S -0.00809 -0.00067 -0.00039 0.00461 0.00072 18 1PX 0.03141 0.43685 0.43121 0.00820 -0.32917 19 1PY 0.01782 -0.00147 -0.00129 -0.00197 0.00091 20 1PZ -0.00183 0.35444 0.35090 0.01407 -0.26817 21 6 C 1S 0.00263 -0.00007 0.00033 0.00018 -0.00124 22 1PX 0.02544 0.32871 -0.33906 -0.02303 0.43822 23 1PY -0.01214 -0.00021 0.00074 -0.00076 0.00024 24 1PZ 0.03131 0.26724 -0.27519 -0.01896 0.35565 25 7 H 1S -0.01030 -0.00030 -0.00006 -0.00105 -0.00078 26 8 H 1S 0.01237 -0.00020 0.00092 0.00064 0.00117 27 9 H 1S -0.00092 0.02568 0.00073 -0.00059 -0.00278 28 10 H 1S -0.00092 -0.02568 0.00073 0.00059 0.00278 29 11 H 1S 0.01236 0.00019 0.00092 -0.00064 -0.00118 30 12 H 1S -0.01029 0.00028 -0.00008 0.00105 0.00076 31 13 H 1S 0.00206 -0.02824 -0.00304 0.00097 -0.00289 32 14 H 1S 0.00206 0.02824 -0.00304 -0.00097 0.00289 33 15 H 1S -0.01801 0.00072 -0.00039 0.00096 -0.00045 34 16 H 1S -0.01800 -0.00072 -0.00039 -0.00096 0.00045 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21365 0.21535 1 1 C 1S 0.27561 -0.02254 0.00697 0.37246 -0.05956 2 1PX -0.01534 -0.25535 -0.00397 0.12668 0.05815 3 1PY 0.58446 -0.01531 -0.00373 -0.02123 0.03643 4 1PZ 0.01928 0.31436 0.00417 -0.15442 -0.07287 5 2 C 1S -0.01078 -0.09655 0.00391 -0.13920 0.03067 6 1PX -0.00387 -0.20158 -0.01263 0.02866 0.07829 7 1PY 0.14218 -0.02428 -0.01079 -0.17564 0.03585 8 1PZ 0.00263 0.24721 -0.00078 -0.03512 -0.08464 9 3 C 1S -0.00070 0.00046 -0.01227 -0.00169 0.05297 10 1PX -0.00024 -0.00230 0.38662 -0.00005 0.00652 11 1PY 0.00064 0.00008 0.01175 -0.01915 0.57282 12 1PZ 0.00124 0.00321 -0.19068 -0.00288 -0.00441 13 4 C 1S 0.00070 0.00046 -0.01227 0.00168 -0.05297 14 1PX 0.00024 -0.00230 0.38663 0.00007 -0.00698 15 1PY 0.00064 -0.00008 -0.01143 -0.01915 0.57281 16 1PZ -0.00124 0.00321 -0.19068 0.00287 0.00442 17 5 C 1S 0.01078 -0.09655 0.00391 0.13921 -0.03068 18 1PX 0.00374 -0.20157 -0.01264 -0.02849 -0.07831 19 1PY 0.14219 0.02411 0.01079 -0.17568 0.03580 20 1PZ -0.00264 0.24724 -0.00078 0.03513 0.08466 21 6 C 1S -0.27561 -0.02254 0.00697 -0.37247 0.05957 22 1PX 0.01481 -0.25529 -0.00397 -0.12664 -0.05818 23 1PY 0.58448 0.01509 0.00372 -0.02134 0.03639 24 1PZ -0.01930 0.31442 0.00417 0.15443 0.07289 25 7 H 1S 0.05690 0.40063 0.00011 -0.45727 -0.02032 26 8 H 1S 0.22332 0.08131 -0.00868 -0.06336 -0.00055 27 9 H 1S 0.00048 -0.00294 0.40622 -0.00847 0.26441 28 10 H 1S -0.00048 -0.00294 0.40621 0.00847 -0.26441 29 11 H 1S -0.22332 0.08131 -0.00868 0.06337 0.00053 30 12 H 1S -0.05690 0.40063 0.00011 0.45727 0.02031 31 13 H 1S 0.00133 0.00360 -0.38523 -0.01019 0.25455 32 14 H 1S -0.00133 0.00360 -0.38523 0.01019 -0.25455 33 15 H 1S -0.09147 -0.23752 -0.00123 0.23447 0.06930 34 16 H 1S 0.09147 -0.23752 -0.00123 -0.23447 -0.06929 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.26253 -0.25865 -0.05488 0.04507 -0.29539 2 1PX 0.20376 0.09873 0.08349 -0.08088 -0.06562 3 1PY 0.14882 0.16011 0.06686 0.23877 0.23799 4 1PZ -0.25212 -0.12196 -0.10326 0.09828 0.07934 5 2 C 1S 0.15724 0.10587 0.43888 0.19615 0.10570 6 1PX 0.26266 0.05805 -0.09088 0.04582 0.20404 7 1PY 0.14541 0.44959 -0.05190 -0.37573 -0.14090 8 1PZ -0.32541 -0.07417 0.11179 -0.05405 -0.24856 9 3 C 1S -0.01778 -0.00387 0.02472 0.02376 -0.01406 10 1PX -0.00421 0.00863 -0.00005 0.00599 -0.00092 11 1PY -0.15478 0.00341 -0.01867 0.01382 0.01067 12 1PZ -0.00010 -0.00316 0.00481 -0.00237 -0.00156 13 4 C 1S 0.01778 -0.00388 0.02471 -0.02375 -0.01405 14 1PX 0.00434 0.00863 -0.00007 -0.00600 -0.00091 15 1PY -0.15478 -0.00337 0.01867 0.01381 -0.01067 16 1PZ 0.00010 -0.00316 0.00481 0.00237 -0.00156 17 5 C 1S -0.15725 0.10585 0.43889 -0.19613 0.10568 18 1PX -0.26273 0.05843 -0.09090 -0.04550 0.20387 19 1PY 0.14520 -0.44953 0.05185 -0.37578 0.14103 20 1PZ 0.32546 -0.07415 0.11180 0.05410 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0.01815 -0.35971 6 1PX 0.00925 0.02045 -0.00357 0.10590 7 1PY -0.01788 -0.01865 -0.00308 -0.08855 8 1PZ 0.00031 -0.01030 0.02264 -0.13199 9 3 C 1S -0.53881 -0.08565 -0.37211 0.02266 10 1PX 0.07357 -0.43496 -0.01161 0.04785 11 1PY -0.20251 -0.02432 0.29745 0.00437 12 1PZ -0.03634 0.21342 0.00594 -0.02847 13 4 C 1S 0.53881 0.08515 -0.37223 -0.02260 14 1PX -0.07341 0.43497 -0.01197 -0.04785 15 1PY -0.20257 -0.02437 -0.29743 0.00437 16 1PZ 0.03634 -0.21341 0.00622 0.02847 17 5 C 1S 0.00451 0.04336 0.01815 0.35970 18 1PX -0.00924 -0.02044 -0.00356 -0.10580 19 1PY -0.01789 -0.01866 0.00309 -0.08864 20 1PZ -0.00030 0.01033 0.02264 0.13201 21 6 C 1S -0.00189 0.00075 0.00816 0.01970 22 1PX 0.00925 0.02405 0.00845 0.18549 23 1PY 0.00842 0.00407 0.00602 0.00383 24 1PZ -0.01038 -0.02933 -0.00756 -0.22809 25 7 H 1S 0.01100 0.02654 -0.01588 0.21101 26 8 H 1S -0.01594 0.00654 -0.01744 0.14275 27 9 H 1S 0.33567 -0.30016 0.35446 0.02524 28 10 H 1S -0.33567 0.30064 0.35404 -0.02529 29 11 H 1S 0.01594 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0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX 0.00000 1.00682 23 1PY 0.00000 0.00000 0.98071 24 1PZ 0.00000 0.00000 0.00000 1.02177 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85258 27 9 H 1S 0.00000 0.85995 28 10 H 1S 0.00000 0.00000 0.85995 29 11 H 1S 0.00000 0.00000 0.00000 0.85258 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85181 32 14 H 1S 0.00000 0.85181 33 15 H 1S 0.00000 0.00000 0.84515 34 16 H 1S 0.00000 0.00000 0.00000 0.84515 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.00687 3 1PY 0.98067 4 1PZ 1.02176 5 2 C 1S 1.12079 6 1PX 1.04376 7 1PY 1.10284 8 1PZ 1.05705 9 3 C 1S 1.11724 10 1PX 1.11005 11 1PY 1.03318 12 1PZ 1.02811 13 4 C 1S 1.11724 14 1PX 1.11005 15 1PY 1.03318 16 1PZ 1.02811 17 5 C 1S 1.12079 18 1PX 1.04369 19 1PY 1.10290 20 1PZ 1.05707 21 6 C 1S 1.10525 22 1PX 1.00682 23 1PY 0.98071 24 1PZ 1.02177 25 7 H 1S 0.86293 26 8 H 1S 0.85258 27 9 H 1S 0.85995 28 10 H 1S 0.85995 29 11 H 1S 0.85258 30 12 H 1S 0.86293 31 13 H 1S 0.85181 32 14 H 1S 0.85181 33 15 H 1S 0.84515 34 16 H 1S 0.84515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288580 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324442 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859953 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859953 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862933 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851814 0.000000 0.000000 0.000000 14 H 0.000000 0.851815 0.000000 0.000000 15 H 0.000000 0.000000 0.845152 0.000000 16 H 0.000000 0.000000 0.000000 0.845153 Mulliken charges: 1 1 C -0.114547 2 C -0.324444 3 C -0.288580 4 C -0.288578 5 C -0.324442 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.140047 10 H 0.140047 11 H 0.147423 12 H 0.137067 13 H 0.148186 14 H 0.148185 15 H 0.154848 16 H 0.154847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 2 C -0.022173 3 C -0.000347 4 C -0.000345 5 C -0.022172 6 C 0.022518 APT charges: 1 1 C -0.114547 2 C -0.324444 3 C -0.288580 4 C -0.288578 5 C -0.324442 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.140047 10 H 0.140047 11 H 0.147423 12 H 0.137067 13 H 0.148186 14 H 0.148185 15 H 0.154848 16 H 0.154847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 2 C -0.022173 3 C -0.000347 4 C -0.000345 5 C -0.022172 6 C 0.022518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329684525117D+02 E-N=-2.239849946980D+02 KE=-2.079572183233D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035319 -1.031979 2 O -0.981817 -0.986468 3 O -0.940470 -0.934247 4 O -0.809425 -0.811148 5 O -0.752260 -0.773718 6 O -0.676064 -0.681788 7 O -0.620685 -0.599656 8 O -0.584404 -0.577318 9 O -0.550376 -0.498393 10 O -0.526688 -0.485387 11 O -0.520760 -0.505439 12 O -0.455667 -0.459176 13 O -0.439380 -0.442312 14 O -0.438292 -0.466743 15 O -0.436703 -0.417869 16 O -0.387495 -0.375512 17 O -0.350911 -0.350706 18 V 0.011038 -0.262946 19 V 0.046791 -0.239686 20 V 0.073963 -0.220878 21 V 0.161495 -0.180549 22 V 0.190059 -0.207063 23 V 0.205627 -0.232557 24 V 0.213645 -0.242722 25 V 0.215346 -0.156370 26 V 0.215858 -0.145934 27 V 0.216132 -0.181609 28 V 0.230467 -0.239184 29 V 0.232566 -0.194291 30 V 0.234020 -0.193595 31 V 0.236314 -0.217053 32 V 0.243670 -0.191205 33 V 0.243686 -0.218532 34 V 0.245513 -0.208693 Total kinetic energy from orbitals=-2.079572183233D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 -0.012 52.733 -15.584 -0.006 24.008 This type of calculation cannot be archived. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 13:23:07 2017.