Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11136. 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 08-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45641 -0.69088 -0.25406 H -1.29274 -1.24307 -1.17162 H -1.98401 -1.24703 0.51067 C -1.45648 0.69088 -0.25398 H -1.98391 1.24692 0.51093 H -1.29293 1.24321 -1.17147 C 1.26021 0.70554 -0.28512 H 1.84632 1.22282 -1.04425 C 0.37967 1.41025 0.50972 H 0.26589 2.48064 0.40083 H 0.06424 1.04027 1.48032 C 1.26021 -0.70557 -0.28508 C 0.37959 -1.41022 0.50975 H 0.26594 -2.48065 0.40099 H 1.84636 -1.2229 -1.04414 H 0.0641 -1.04018 1.48031 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456413 -0.690881 -0.254058 2 1 0 -1.292737 -1.243069 -1.171617 3 1 0 -1.984011 -1.247026 0.510665 4 6 0 -1.456479 0.690883 -0.253977 5 1 0 -1.983911 1.246920 0.510926 6 1 0 -1.292931 1.243210 -1.171467 7 6 0 1.260214 0.705535 -0.285123 8 1 0 1.846321 1.222816 -1.044252 9 6 0 0.379670 1.410248 0.509723 10 1 0 0.265891 2.480642 0.400831 11 1 0 0.064244 1.040265 1.480319 12 6 0 1.260211 -0.705566 -0.285076 13 6 0 0.379588 -1.410223 0.509751 14 1 0 0.265935 -2.480650 0.400990 15 1 0 1.846358 -1.222898 -1.044138 16 1 0 0.064099 -1.040182 1.480310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082801 1.818777 0.000000 4 C 1.381764 2.146869 2.149060 0.000000 5 H 2.149076 3.083621 2.493946 1.082792 0.000000 6 H 2.146875 2.486279 3.083575 1.083329 1.818767 7 C 3.054669 3.331739 3.869208 2.716911 3.383953 8 H 3.898037 3.993807 4.815530 3.437437 4.133986 9 C 2.892975 3.558643 3.556416 2.114750 2.369218 10 H 3.667938 4.332198 4.355414 2.568768 2.568229 11 H 2.883978 3.753369 3.219826 2.332906 2.275383 12 C 2.716841 2.755432 3.383986 3.054741 3.869128 13 C 2.114653 2.377311 2.369227 2.892934 3.556197 14 H 2.568821 2.536564 2.568290 3.668012 4.355304 15 H 3.437378 3.141747 4.133972 3.898159 4.815515 16 H 2.332810 2.985780 2.275467 2.883833 3.219454 6 7 8 9 10 6 H 0.000000 7 C 2.755585 0.000000 8 H 3.141895 1.089669 0.000000 9 C 2.377372 1.379767 2.145002 0.000000 10 H 2.536392 2.147141 2.483576 1.081918 0.000000 11 H 2.985813 2.158512 3.095575 1.085559 1.811254 12 C 3.331959 1.411101 2.153725 2.425639 3.407501 13 C 3.558725 2.425646 3.391036 2.820471 3.894049 14 H 4.332415 3.407509 4.278084 3.894078 4.961292 15 H 3.994125 2.153723 2.445714 3.391035 4.278086 16 H 3.753309 2.755898 3.830260 2.654474 3.688116 11 12 13 14 15 11 H 0.000000 12 C 2.755881 0.000000 13 C 2.654493 1.379778 0.000000 14 H 3.688153 2.147136 1.081924 0.000000 15 H 3.830238 1.089668 2.145012 2.483560 0.000000 16 H 2.080447 2.158527 1.085564 1.811247 3.095589 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): 4.3991710 3.8662522 2.4557131 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 144.0473734321 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=895124. 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) = 0.112860181612 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.62D-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=3.66D-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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280312 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280339 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856145 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268439 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850797 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153910 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268433 0.000000 0.000000 0.000000 14 H 0.000000 0.865342 0.000000 0.000000 15 H 0.000000 0.000000 0.862497 0.000000 16 H 0.000000 0.000000 0.000000 0.850796 Mulliken charges: 1 1 C -0.280312 2 H 0.143854 3 H 0.137450 4 C -0.280339 5 H 0.137449 6 H 0.143855 7 C -0.153906 8 H 0.137504 9 C -0.268439 10 H 0.134660 11 H 0.149203 12 C -0.153910 13 C -0.268433 14 H 0.134658 15 H 0.137503 16 H 0.149204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000991 4 C 0.000965 7 C -0.016402 9 C 0.015424 12 C -0.016407 13 C 0.015429 APT charges: 1 1 C -0.280312 2 H 0.143854 3 H 0.137450 4 C -0.280339 5 H 0.137449 6 H 0.143855 7 C -0.153906 8 H 0.137504 9 C -0.268439 10 H 0.134660 11 H 0.149203 12 C -0.153910 13 C -0.268433 14 H 0.134658 15 H 0.137503 16 H 0.149204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000991 4 C 0.000965 7 C -0.016402 9 C 0.015424 12 C -0.016407 13 C 0.015429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440473734321D+02 E-N=-2.461447468876D+02 KE=-2.102707249598D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.481 -0.002 60.149 -7.641 0.000 24.973 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 0.000002140 -0.000009059 0.000002472 2 1 -0.000001964 0.000000006 0.000001117 3 1 0.000002550 0.000000122 0.000000056 4 6 0.000015216 0.000005935 0.000007177 5 1 -0.000006700 -0.000001431 -0.000000990 6 1 0.000002297 0.000000643 0.000000606 7 6 0.000003690 -0.000005389 -0.000003676 8 1 0.000001275 0.000000033 0.000000743 9 6 -0.000016040 -0.000000036 -0.000005188 10 1 0.000004883 0.000001930 0.000001971 11 1 -0.000001134 0.000000884 -0.000000383 12 6 -0.000001340 0.000003927 -0.000001583 13 6 -0.000005355 0.000002536 -0.000000950 14 1 -0.000001540 0.000001692 -0.000001510 15 1 0.000001046 -0.000000605 0.000001169 16 1 0.000000975 -0.000001190 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016040 RMS 0.000004383 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 0.2614 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 -1.466825 -0.698184 -0.243309 2 1 0 -1.329353 -1.240407 -1.171612 3 1 0 -2.020847 -1.244353 0.510559 4 6 0 -1.466892 0.698185 -0.243229 5 1 0 -2.020742 1.244249 0.510826 6 1 0 -1.329553 1.240547 -1.171462 7 6 0 1.235260 0.699691 -0.283116 8 1 0 1.824979 1.225468 -1.033311 9 6 0 0.335802 1.405388 0.509452 10 1 0 0.234114 2.477458 0.401638 11 1 0 0.050977 1.044165 1.493565 12 6 0 1.235257 -0.699721 -0.283070 13 6 0 0.335718 -1.405361 0.509479 14 1 0 0.234155 -2.477463 0.401797 15 1 0 1.825012 -1.225549 -1.033199 16 1 0 0.050834 -1.044080 1.493559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083813 0.000000 3 H 1.083308 1.818758 0.000000 4 C 1.396370 2.153823 2.156042 0.000000 5 H 2.156059 3.079307 2.488602 1.083298 0.000000 6 H 2.153832 2.480954 3.079255 1.083806 1.818750 7 C 3.042516 3.336262 3.874463 2.702448 3.395356 8 H 3.893651 4.006180 4.824306 3.426175 4.144187 9 C 2.870736 3.549499 3.546113 2.077588 2.362047 10 H 3.659761 4.329210 4.352998 2.544619 2.572373 11 H 2.890715 3.771968 3.239763 2.332398 2.301701 12 C 2.702375 2.767503 3.395391 3.042588 3.874380 13 C 2.077487 2.371864 2.362059 2.870693 3.545891 14 H 2.544667 2.539780 2.572436 3.659831 4.352884 15 H 3.426111 3.157435 4.144174 3.893770 4.824287 16 H 2.332304 3.007756 2.301795 2.890573 3.239389 6 7 8 9 10 6 H 0.000000 7 C 2.767661 0.000000 8 H 3.157592 1.089496 0.000000 9 C 2.371930 1.391114 2.151776 0.000000 10 H 2.539616 2.152124 2.481413 1.082266 0.000000 11 H 3.007789 2.162819 3.092743 1.086317 1.811124 12 C 3.336485 1.399412 2.148718 2.422518 3.400820 13 C 3.549580 2.422525 3.394019 2.810749 3.885645 14 H 4.329426 3.400827 4.278079 3.885673 4.954921 15 H 4.006498 2.148716 2.451017 3.394016 4.278081 16 H 3.771913 2.756842 3.831907 2.655102 3.691492 11 12 13 14 15 11 H 0.000000 12 C 2.756826 0.000000 13 C 2.655123 1.391126 0.000000 14 H 3.691528 2.152118 1.082273 0.000000 15 H 3.831884 1.089495 2.151787 2.481396 0.000000 16 H 2.088245 2.162834 1.086322 1.811116 3.092757 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): 4.4149707 3.9047084 2.4737288 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 144.1648032833 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.050551 0.000001 0.008200 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=895124. 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) = 0.111548631370 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=6.07D-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 0.014005652 -0.008169955 0.005663821 2 1 -0.000859643 0.000320871 -0.000221825 3 1 -0.000796446 0.000324013 -0.000483227 4 6 0.014017870 0.008165616 0.005667690 5 1 -0.000805453 -0.000325135 -0.000483756 6 1 -0.000855868 -0.000320387 -0.000222296 7 6 0.002140395 -0.005701448 -0.002614602 8 1 0.000443467 0.000181398 0.000569148 9 6 -0.015833097 -0.003669628 -0.003221490 10 1 -0.000251718 -0.000202310 -0.000171391 11 1 0.001148204 0.000424763 0.000477568 12 6 0.002135169 0.005700056 -0.002613052 13 6 -0.015823660 0.003673001 -0.003218189 14 1 -0.000258303 0.000206067 -0.000174910 15 1 0.000442958 -0.000181927 0.000569412 16 1 0.001150472 -0.000424993 0.000477099 ------------------------------------------------------------------- Cartesian Forces: Max 0.015833097 RMS 0.005073277 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 = 0.000020151 at pt 45 Maximum DWI gradient std dev = 0.028240627 at pt 34 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 -1.451405 -0.706855 -0.237040 2 1 0 -1.340770 -1.237099 -1.176058 3 1 0 -2.032708 -1.241026 0.505167 4 6 0 -1.451461 0.706853 -0.236956 5 1 0 -2.032675 1.240903 0.505406 6 1 0 -1.340928 1.237237 -1.175901 7 6 0 1.237541 0.693522 -0.285918 8 1 0 1.831386 1.228253 -1.025960 9 6 0 0.318512 1.401376 0.505652 10 1 0 0.231274 2.475227 0.399506 11 1 0 0.065723 1.049237 1.502139 12 6 0 1.237535 -0.693552 -0.285873 13 6 0 0.318437 -1.401346 0.505683 14 1 0 0.231247 -2.475212 0.399625 15 1 0 1.831410 -1.228338 -1.025851 16 1 0 0.065607 -1.049152 1.502144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084044 0.000000 3 H 1.083570 1.818051 0.000000 4 C 1.413708 2.161739 2.163985 0.000000 5 H 2.163992 3.073524 2.481930 1.083569 0.000000 6 H 2.161749 2.474336 3.073490 1.084040 1.818054 7 C 3.032141 3.341756 3.881085 2.689481 3.408832 8 H 3.891498 4.020331 4.834555 3.416353 4.156467 9 C 2.851112 3.541598 3.537022 2.041233 2.356657 10 H 3.655441 4.328405 4.352852 2.522663 2.580744 11 H 2.900049 3.791872 3.262311 2.333137 2.330984 12 C 2.689417 2.781282 3.408807 3.032198 3.881046 13 C 2.041152 2.368163 2.356605 2.851063 3.536837 14 H 2.522647 2.546946 2.580667 3.655445 4.352705 15 H 3.416291 3.175746 4.156391 3.891601 4.834569 16 H 2.333079 3.030839 2.331031 2.899918 3.261998 6 7 8 9 10 6 H 0.000000 7 C 2.781403 0.000000 8 H 3.175869 1.089152 0.000000 9 C 2.368186 1.404370 2.159768 0.000000 10 H 2.546831 2.157975 2.479367 1.082605 0.000000 11 H 3.030827 2.167220 3.088835 1.086688 1.810153 12 C 3.341942 1.387074 2.143297 2.420710 3.394624 13 C 3.541658 2.420714 3.398490 2.802723 3.879007 14 H 4.328544 3.394624 4.278830 3.879020 4.950439 15 H 4.020610 2.143297 2.456591 3.398493 4.278840 16 H 3.791813 2.758171 3.833518 2.657451 3.696553 11 12 13 14 15 11 H 0.000000 12 C 2.758160 0.000000 13 C 2.657471 1.404376 0.000000 14 H 3.696576 2.157970 1.082607 0.000000 15 H 3.833501 1.089151 2.159771 2.479354 0.000000 16 H 2.098389 2.167226 1.086692 1.810147 3.088839 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): 4.4259613 3.9384483 2.4887605 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 144.2410298568 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000203 0.000000 0.000166 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=895124. 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) = 0.107289815623 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.029497443 -0.016271330 0.012089854 2 1 -0.001761114 0.000636970 -0.000541685 3 1 -0.001760708 0.000646171 -0.000960182 4 6 0.029502265 0.016269694 0.012091148 5 1 -0.001761805 -0.000646908 -0.000961541 6 1 -0.001760085 -0.000637188 -0.000541887 7 6 0.004037369 -0.010453297 -0.005168487 8 1 0.001044142 0.000452981 0.001255260 9 6 -0.032922954 -0.007856751 -0.007431926 10 1 -0.000489000 -0.000406741 -0.000359385 11 1 0.002352161 0.000870835 0.001118115 12 6 0.004036168 0.010453207 -0.005170323 13 6 -0.032919267 0.007859215 -0.007431428 14 1 -0.000491421 0.000407104 -0.000360850 15 1 0.001043331 -0.000452974 0.001254763 16 1 0.002353476 -0.000870988 0.001118552 ------------------------------------------------------------------- Cartesian Forces: Max 0.032922954 RMS 0.010514691 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 = 0.000013486 at pt 17 Maximum DWI gradient std dev = 0.010494811 at pt 13 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 -1.435806 -0.715376 -0.230608 2 1 0 -1.351644 -1.233250 -1.179859 3 1 0 -2.044106 -1.237148 0.499515 4 6 0 -1.435859 0.715374 -0.230524 5 1 0 -2.044079 1.237023 0.499749 6 1 0 -1.351798 1.233386 -1.179704 7 6 0 1.239643 0.688166 -0.288645 8 1 0 1.838330 1.231317 -1.017929 9 6 0 0.301134 1.397282 0.501622 10 1 0 0.228251 2.472886 0.397277 11 1 0 0.080212 1.054555 1.509665 12 6 0 1.239636 -0.688197 -0.288600 13 6 0 0.301061 -1.397251 0.501653 14 1 0 0.228212 -2.472869 0.397389 15 1 0 1.838349 -1.231402 -1.017823 16 1 0 0.080103 -1.054472 1.509673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084599 0.000000 3 H 1.084138 1.816540 0.000000 4 C 1.430751 2.169209 2.171466 0.000000 5 H 2.171470 3.066399 2.474171 1.084134 0.000000 6 H 2.169220 2.466637 3.066367 1.084595 1.816543 7 C 3.021808 3.346770 3.887292 2.676271 3.421350 8 H 3.889660 4.034383 4.844509 3.406834 4.168510 9 C 2.831333 3.532528 3.527092 2.004540 2.350683 10 H 3.650800 4.326531 4.351829 2.500449 2.588695 11 H 2.908526 3.810224 3.284058 2.332761 2.359203 12 C 2.676209 2.793950 3.421321 3.021863 3.887255 13 C 2.004462 2.363432 2.350627 2.831283 3.526909 14 H 2.500423 2.553490 2.588603 3.650794 4.351676 15 H 3.406770 3.194106 4.168429 3.889758 4.844522 16 H 2.332712 3.052121 2.359249 2.908398 3.283754 6 7 8 9 10 6 H 0.000000 7 C 2.794068 0.000000 8 H 3.194228 1.088713 0.000000 9 C 2.363452 1.417098 2.167845 0.000000 10 H 2.553387 2.163014 2.477228 1.083109 0.000000 11 H 3.052105 2.170816 3.083984 1.087391 1.808586 12 C 3.346951 1.376363 2.138899 2.419599 3.389067 13 C 3.532585 2.419602 3.403190 2.794533 3.872229 14 H 4.326659 3.389067 4.279789 3.872240 4.945755 15 H 4.034653 2.138900 2.462720 3.403193 4.279799 16 H 3.810168 2.759577 3.834706 2.660097 3.701571 11 12 13 14 15 11 H 0.000000 12 C 2.759567 0.000000 13 C 2.660117 1.417103 0.000000 14 H 3.701592 2.163010 1.083111 0.000000 15 H 3.834690 1.088712 2.167848 2.477216 0.000000 16 H 2.109027 2.170821 1.087394 1.808580 3.083986 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): 4.4372068 3.9732951 2.5036523 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 144.3274452535 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.100367145413 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=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-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=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.59D-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 0.041962936 -0.021946553 0.017456614 2 1 -0.002316456 0.000964303 -0.000664977 3 1 -0.002371545 0.000978325 -0.001337868 4 6 0.041967542 0.021944889 0.017455682 5 1 -0.002372013 -0.000978204 -0.001338238 6 1 -0.002316205 -0.000964847 -0.000665212 7 6 0.004978559 -0.012409763 -0.006883123 8 1 0.001588007 0.000715134 0.001898502 9 6 -0.046283774 -0.011423394 -0.011353136 10 1 -0.000731215 -0.000572200 -0.000531919 11 1 0.003170889 0.001235117 0.001418877 12 6 0.004977760 0.012409696 -0.006885393 13 6 -0.046280583 0.011425082 -0.011354140 14 1 -0.000732875 0.000572632 -0.000532992 15 1 0.001587106 -0.000715015 0.001897896 16 1 0.003171867 -0.001235203 0.001419428 ------------------------------------------------------------------- Cartesian Forces: Max 0.046283774 RMS 0.014735923 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006498979 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # 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 -1.419852 -0.723447 -0.223926 2 1 0 -1.361560 -1.228877 -1.182806 3 1 0 -2.054547 -1.232732 0.493785 4 6 0 -1.419903 0.723444 -0.223842 5 1 0 -2.054520 1.232609 0.494019 6 1 0 -1.361715 1.229011 -1.182652 7 6 0 1.241388 0.683819 -0.291170 8 1 0 1.845723 1.234715 -1.009144 9 6 0 0.283663 1.392910 0.497141 10 1 0 0.224736 2.470324 0.394776 11 1 0 0.093965 1.059977 1.515929 12 6 0 1.241381 -0.683849 -0.291126 13 6 0 0.283591 -1.392879 0.497171 14 1 0 0.224692 -2.470305 0.394883 15 1 0 1.845738 -1.234799 -1.009040 16 1 0 0.093859 -1.059893 1.515939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085499 0.000000 3 H 1.085043 1.814167 0.000000 4 C 1.446891 2.175907 2.178161 0.000000 5 H 2.178164 3.057915 2.465341 1.085040 0.000000 6 H 2.175919 2.457887 3.057881 1.085495 1.814171 7 C 3.011165 3.350934 3.892622 2.662438 3.432303 8 H 3.887794 4.047976 4.853781 3.397412 4.179880 9 C 2.810847 3.521753 3.515854 1.967267 2.343674 10 H 3.645221 4.323100 4.349433 2.477725 2.595535 11 H 2.915362 3.826300 3.304148 2.330634 2.385391 12 C 2.662376 2.804898 3.432273 3.011219 3.892587 13 C 1.967190 2.357062 2.343618 2.810796 3.515673 14 H 2.477693 2.558602 2.595438 3.645209 4.349277 15 H 3.397346 3.212007 4.179798 3.887887 4.853792 16 H 2.330589 3.070834 2.385439 2.915237 3.303849 6 7 8 9 10 6 H 0.000000 7 C 2.805017 0.000000 8 H 3.212132 1.088207 0.000000 9 C 2.357081 1.428804 2.175764 0.000000 10 H 2.558508 2.166957 2.474938 1.083869 0.000000 11 H 3.070816 2.173403 3.078178 1.088466 1.806424 12 C 3.351113 1.367668 2.135806 2.418991 3.384205 13 C 3.521809 2.418993 3.407857 2.785789 3.865008 14 H 4.323221 3.384204 4.280912 3.865018 4.940630 15 H 4.048241 2.135807 2.469515 3.407861 4.280921 16 H 3.826247 2.760977 3.835401 2.662747 3.706288 11 12 13 14 15 11 H 0.000000 12 C 2.760968 0.000000 13 C 2.662767 1.428810 0.000000 14 H 3.706309 2.166954 1.083872 0.000000 15 H 3.835385 1.088206 2.175767 2.474927 0.000000 16 H 2.119870 2.173408 1.088470 1.806418 3.078179 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): 4.4498789 4.0105664 2.5190103 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 144.4351110507 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.915912378339E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=2.52D-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=7.83D-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=8.15D-08 Max=6.25D-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=7.85D-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 0.050511674 -0.024473186 0.021342817 2 1 -0.002450135 0.001252528 -0.000576614 3 1 -0.002528810 0.001271166 -0.001560693 4 6 0.050516554 0.024471970 0.021340818 5 1 -0.002528817 -0.001270738 -0.001560796 6 1 -0.002450319 -0.001253230 -0.000577006 7 6 0.004803502 -0.011842645 -0.007526960 8 1 0.001977951 0.000927334 0.002428908 9 6 -0.054816710 -0.014242464 -0.014770179 10 1 -0.001002767 -0.000720526 -0.000701055 11 1 0.003502234 0.001457506 0.001367621 12 6 0.004802763 0.011842535 -0.007529308 13 6 -0.054813127 0.014243623 -0.014771992 14 1 -0.001003989 0.000720861 -0.000701908 15 1 0.001977030 -0.000927149 0.002428273 16 1 0.003502967 -0.001457585 0.001368074 ------------------------------------------------------------------- Cartesian Forces: Max 0.054816710 RMS 0.017439267 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 = 0.000018820 at pt 45 Maximum DWI gradient std dev = 0.004528897 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # 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 -1.403565 -0.730990 -0.216995 2 1 0 -1.370244 -1.224027 -1.184802 3 1 0 -2.063715 -1.227831 0.488129 4 6 0 -1.403615 0.730987 -0.216912 5 1 0 -2.063688 1.227709 0.488362 6 1 0 -1.370400 1.224158 -1.184650 7 6 0 1.242746 0.680399 -0.293472 8 1 0 1.853434 1.238413 -0.999614 9 6 0 0.266150 1.388253 0.492185 10 1 0 0.220587 2.467523 0.391936 11 1 0 0.106675 1.065385 1.520812 12 6 0 1.242739 -0.680430 -0.293429 13 6 0 0.266080 -1.388222 0.492214 14 1 0 0.220539 -2.467502 0.392040 15 1 0 1.853446 -1.238496 -0.999512 16 1 0 0.106571 -1.065302 1.520823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086668 0.000000 3 H 1.086209 1.810970 0.000000 4 C 1.461976 2.181743 2.183983 0.000000 5 H 2.183986 3.048173 2.455541 1.086205 0.000000 6 H 2.181756 2.448186 3.048135 1.086663 1.810975 7 C 3.000139 3.353957 3.896785 2.647952 3.441413 8 H 3.885754 4.060789 4.862077 3.387989 4.190230 9 C 2.789637 3.509142 3.503168 1.929491 2.335366 10 H 3.638564 4.317915 4.345449 2.454442 2.600836 11 H 2.920233 3.839667 3.322028 2.326474 2.408895 12 C 2.647891 2.813845 3.441383 3.000191 3.896749 13 C 1.929416 2.348808 2.335313 2.789585 3.502989 14 H 2.454407 2.561884 2.600737 3.638548 4.345292 15 H 3.387922 3.229043 4.190148 3.885843 4.862086 16 H 2.326433 3.086516 2.408945 2.920110 3.321732 6 7 8 9 10 6 H 0.000000 7 C 2.813966 0.000000 8 H 3.229171 1.087637 0.000000 9 C 2.348829 1.439463 2.183434 0.000000 10 H 2.561799 2.169885 2.472511 1.084873 0.000000 11 H 3.086499 2.174971 3.071425 1.089839 1.803698 12 C 3.354136 1.360830 2.133917 2.418753 3.379959 13 C 3.509198 2.418755 3.412397 2.776475 3.857317 14 H 4.318031 3.379958 4.282155 3.857325 4.935025 15 H 4.061050 2.133918 2.476909 3.412401 4.282164 16 H 3.839616 2.762252 3.835523 2.665238 3.710557 11 12 13 14 15 11 H 0.000000 12 C 2.762243 0.000000 13 C 2.665260 1.439468 0.000000 14 H 3.710578 2.169882 1.084875 0.000000 15 H 3.835507 1.087637 2.183437 2.472500 0.000000 16 H 2.130688 2.174975 1.089842 1.803692 3.071426 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): 4.4643403 4.0505702 2.5349910 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 144.5677406586 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.817129834953E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-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=7.53D-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 0.055837346 -0.024720546 0.023964740 2 1 -0.002275946 0.001477576 -0.000364924 3 1 -0.002358065 0.001498885 -0.001639655 4 6 0.055842899 0.024719967 0.023962072 5 1 -0.002357817 -0.001498256 -0.001639653 6 1 -0.002276372 -0.001478394 -0.000365418 7 6 0.003916570 -0.010025760 -0.007430632 8 1 0.002221821 0.001085235 0.002845710 9 6 -0.059525221 -0.016335434 -0.017611437 10 1 -0.001283362 -0.000844910 -0.000863308 11 1 0.003462980 0.001556387 0.001103828 12 6 0.003915826 0.010025652 -0.007432969 13 6 -0.059520854 0.016335922 -0.017613602 14 1 -0.001284248 0.000845146 -0.000864000 15 1 0.002220925 -0.001085005 0.002845067 16 1 0.003463519 -0.001556464 0.001104182 ------------------------------------------------------------------- Cartesian Forces: Max 0.059525221 RMS 0.018979737 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 = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003302992 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # 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 -1.386996 -0.737974 -0.209834 2 1 0 -1.377509 -1.218766 -1.185834 3 1 0 -2.071415 -1.222518 0.482691 4 6 0 -1.387044 0.737971 -0.209751 5 1 0 -2.071386 1.222398 0.482924 6 1 0 -1.377666 1.218894 -1.185683 7 6 0 1.243714 0.677771 -0.295552 8 1 0 1.861358 1.242368 -0.989341 9 6 0 0.248650 1.383340 0.486764 10 1 0 0.215721 2.464488 0.388711 11 1 0 0.118126 1.070692 1.524290 12 6 0 1.243706 -0.677801 -0.295510 13 6 0 0.248581 -1.383308 0.486792 14 1 0 0.215670 -2.464467 0.388813 15 1 0 1.861367 -1.242451 -0.989241 16 1 0 0.118024 -1.070608 1.524302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088038 0.000000 3 H 1.087567 1.807067 0.000000 4 C 1.475946 2.186698 2.188917 0.000000 5 H 2.188919 3.037351 2.444916 1.087563 0.000000 6 H 2.186711 2.437660 3.037310 1.088034 1.807072 7 C 2.988697 3.355631 3.899594 2.632845 3.448555 8 H 3.883450 4.072597 4.869213 3.378504 4.199338 9 C 2.767771 3.494700 3.489012 1.891329 2.325615 10 H 3.630801 4.310908 4.339796 2.430611 2.604328 11 H 2.922986 3.850105 3.337339 2.320159 2.429285 12 C 2.632784 2.820654 3.448527 2.988748 3.899559 13 C 1.891257 2.338572 2.325564 2.767719 3.488835 14 H 2.430574 2.563104 2.604229 3.630783 4.339638 15 H 3.378436 3.244923 4.199256 3.883535 4.869220 16 H 2.320120 3.098936 2.429336 2.922864 3.337045 6 7 8 9 10 6 H 0.000000 7 C 2.820777 0.000000 8 H 3.245054 1.087013 0.000000 9 C 2.338594 1.449137 2.190796 0.000000 10 H 2.563026 2.171945 2.469964 1.086085 0.000000 11 H 3.098921 2.175582 3.063767 1.091442 1.800482 12 C 3.355810 1.355572 2.133060 2.418758 3.376225 13 C 3.494755 2.418760 3.416753 2.766648 3.849187 14 H 4.311022 3.376223 4.283482 3.849194 4.928955 15 H 4.072855 2.133061 2.484819 3.416756 4.283491 16 H 3.850056 2.763309 3.835033 2.667473 3.714299 11 12 13 14 15 11 H 0.000000 12 C 2.763300 0.000000 13 C 2.667496 1.449142 0.000000 14 H 3.714319 2.171941 1.086088 0.000000 15 H 3.835017 1.087013 2.190798 2.469954 0.000000 16 H 2.141300 2.175586 1.091445 1.800476 3.063768 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): 4.4807713 4.0934039 2.5516607 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 144.7270575141 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.712683429711E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-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=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 0.058684484 -0.023612153 0.025576257 2 1 -0.001919099 0.001636165 -0.000107661 3 1 -0.001995890 0.001656019 -0.001605207 4 6 0.058690931 0.023612303 0.025573232 5 1 -0.001995503 -0.001655244 -0.001605174 6 1 -0.001919623 -0.001637050 -0.000108211 7 6 0.002712151 -0.007925115 -0.006935049 8 1 0.002349796 0.001192496 0.003166005 9 6 -0.061476683 -0.017716205 -0.019823756 10 1 -0.001547338 -0.000936805 -0.001012338 11 1 0.003187630 0.001566576 0.000746218 12 6 0.002711436 0.007925036 -0.006937363 13 6 -0.061471304 0.017715919 -0.019825915 14 1 -0.001547949 0.000936938 -0.001012909 15 1 0.002348944 -0.001192231 0.003165368 16 1 0.003188019 -0.001566650 0.000746501 ------------------------------------------------------------------- Cartesian Forces: Max 0.061476683 RMS 0.019695777 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475173 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # 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 -1.370200 -0.744402 -0.202464 2 1 0 -1.383269 -1.213155 -1.185950 3 1 0 -2.077563 -1.216870 0.477595 4 6 0 -1.370246 0.744400 -0.202382 5 1 0 -2.077533 1.216753 0.477829 6 1 0 -1.383428 1.213281 -1.185801 7 6 0 1.244305 0.675776 -0.297421 8 1 0 1.869420 1.246541 -0.978313 9 6 0 0.231210 1.378216 0.480903 10 1 0 0.210110 2.461252 0.385068 11 1 0 0.128203 1.075844 1.526419 12 6 0 1.244297 -0.675807 -0.297380 13 6 0 0.231142 -1.378185 0.480931 14 1 0 0.210057 -2.461230 0.385169 15 1 0 1.869426 -1.246623 -0.978216 16 1 0 0.128102 -1.075761 1.526432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089562 0.000000 3 H 1.089067 1.802621 0.000000 4 C 1.488802 2.190798 2.192999 0.000000 5 H 2.193000 3.025660 2.433623 1.089064 0.000000 6 H 2.190811 2.426436 3.025614 1.089558 1.802626 7 C 2.976837 3.355844 3.900970 2.617178 3.453734 8 H 3.880842 4.083284 4.875114 3.368925 4.207098 9 C 2.745362 3.478527 3.473458 1.852907 2.314384 10 H 3.621987 4.302118 4.332503 2.406284 2.605896 11 H 2.923618 3.857591 3.349921 2.311700 2.446358 12 C 2.617119 2.825315 3.453707 2.976886 3.900935 13 C 1.852837 2.326382 2.314336 2.745310 3.473283 14 H 2.406247 2.562186 2.605798 3.621966 4.332345 15 H 3.368857 3.259494 4.207017 3.880923 4.875118 16 H 2.311663 3.108076 2.446411 2.923496 3.349629 6 7 8 9 10 6 H 0.000000 7 C 2.825440 0.000000 8 H 3.259629 1.086350 0.000000 9 C 2.326406 1.457934 2.197813 0.000000 10 H 2.562114 2.173309 2.467315 1.087472 0.000000 11 H 3.108063 2.175346 3.055267 1.093226 1.796871 12 C 3.356022 1.351583 2.133043 2.418901 3.372894 13 C 3.478582 2.418902 3.420897 2.756401 3.840691 14 H 4.302229 3.372893 4.284873 3.840698 4.922482 15 H 4.083537 2.133044 2.493164 3.420900 4.284881 16 H 3.857544 2.764097 3.833931 2.669413 3.717512 11 12 13 14 15 11 H 0.000000 12 C 2.764089 0.000000 13 C 2.669438 1.457939 0.000000 14 H 3.717532 2.173306 1.087475 0.000000 15 H 3.833915 1.086349 2.197815 2.467305 0.000000 16 H 2.151605 2.175350 1.093229 1.796865 3.055269 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): 4.4992093 4.1390235 2.5690189 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 144.9132303714 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.606368323877E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.13D-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 0.059544169 -0.021741395 0.026342610 2 1 -0.001475269 0.001733456 0.000144550 3 1 -0.001543662 0.001745910 -0.001487511 4 6 0.059551631 0.021742349 0.026339519 5 1 -0.001543200 -0.001745034 -0.001487495 6 1 -0.001475796 -0.001734368 0.000143990 7 6 0.001435911 -0.006011294 -0.006253023 8 1 0.002389142 0.001254410 0.003404751 9 6 -0.061361919 -0.018401543 -0.021374752 10 1 -0.001773723 -0.000991054 -0.001143594 11 1 0.002779156 0.001519104 0.000371293 12 6 0.001435250 0.006011262 -0.006255311 13 6 -0.061355390 0.018400401 -0.021376618 14 1 -0.001774097 0.000991094 -0.001144058 15 1 0.002388354 -0.001254119 0.003404120 16 1 0.002779442 -0.001519180 0.000371528 ------------------------------------------------------------------- Cartesian Forces: Max 0.061361919 RMS 0.019787988 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= -0.0038837915 Current lowest Hessian eigenvalue = 0.0003152945 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966828 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # 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 -1.353236 -0.750293 -0.194908 2 1 0 -1.387523 -1.207240 -1.185239 3 1 0 -2.082165 -1.210952 0.472939 4 6 0 -1.353280 0.750291 -0.194827 5 1 0 -2.082134 1.210839 0.473173 6 1 0 -1.387684 1.207363 -1.185092 7 6 0 1.244541 0.674269 -0.299101 8 1 0 1.877581 1.250901 -0.966490 9 6 0 0.213871 1.372939 0.474636 10 1 0 0.203758 2.457859 0.380977 11 1 0 0.136872 1.080832 1.527301 12 6 0 1.244533 -0.674300 -0.299060 13 6 0 0.213806 -1.372909 0.474663 14 1 0 0.203705 -2.457838 0.381076 15 1 0 1.877585 -1.250982 -0.966394 16 1 0 0.136771 -1.080750 1.527315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091206 0.000000 3 H 1.090671 1.797803 0.000000 4 C 1.500584 2.194087 2.196283 0.000000 5 H 2.196284 3.013291 2.421791 1.090668 0.000000 6 H 2.194099 2.414603 3.013241 1.091202 1.797808 7 C 2.964571 3.354561 3.900907 2.601024 3.457033 8 H 3.877925 4.092826 4.879782 3.359247 4.213499 9 C 2.722541 3.460777 3.456629 1.814342 2.301720 10 H 3.612218 4.291639 4.323665 2.381535 2.605544 11 H 2.922233 3.862244 3.359773 2.301203 2.460096 12 C 2.600967 2.827907 3.457007 2.964618 3.900872 13 C 1.814276 2.312353 2.301677 2.722490 3.456457 14 H 2.381498 2.559169 2.605449 3.612196 4.323509 15 H 3.359179 3.272726 4.213419 3.878002 4.879784 16 H 2.301168 3.114068 2.460150 2.922112 3.359484 6 7 8 9 10 6 H 0.000000 7 C 2.828034 0.000000 8 H 3.272864 1.085658 0.000000 9 C 2.312378 1.465977 2.204465 0.000000 10 H 2.559102 2.174150 2.464569 1.089002 0.000000 11 H 3.114058 2.174389 3.045978 1.095152 1.792968 12 C 3.354739 1.348569 2.133686 2.419103 3.369879 13 C 3.460832 2.419104 3.424829 2.745848 3.831927 14 H 4.291748 3.369878 4.286321 3.831933 4.915697 15 H 4.093076 2.133687 2.501884 3.424832 4.286328 16 H 3.862198 2.764604 3.832242 2.671079 3.720259 11 12 13 14 15 11 H 0.000000 12 C 2.764597 0.000000 13 C 2.671106 1.465981 0.000000 14 H 3.720280 2.174147 1.089005 0.000000 15 H 3.832226 1.085657 2.204467 2.464559 0.000000 16 H 2.161582 2.174392 1.095155 1.792963 3.045980 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): 4.5195912 4.1873067 2.5870198 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 145.1254388107 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.501135012644E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.06D-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=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-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=1.55D-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 0.058683386 -0.019431045 0.026347746 2 1 -0.001012178 0.001776931 0.000361729 3 1 -0.001070648 0.001774810 -0.001312065 4 6 0.058691890 0.019432834 0.026344844 5 1 -0.001070146 -0.001773866 -0.001312093 6 1 -0.001012637 -0.001777827 0.000361190 7 6 0.000222699 -0.004440230 -0.005496891 8 1 0.002360403 0.001275976 0.003570676 9 6 -0.059554173 -0.018403565 -0.022237903 10 1 -0.001946991 -0.001004531 -0.001254087 11 1 0.002309965 0.001438201 0.000024724 12 6 0.000222142 0.004440249 -0.005499150 13 6 -0.059546437 0.018401526 -0.022239246 14 1 -0.001947158 0.001004484 -0.001254456 15 1 0.002359690 -0.001275662 0.003570049 16 1 0.002310192 -0.001438284 0.000024935 ------------------------------------------------------------------- Cartesian Forces: Max 0.059554173 RMS 0.019353575 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660375 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # 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 -1.336155 -0.755669 -0.187187 2 1 0 -1.390330 -1.201037 -1.183804 3 1 0 -2.085282 -1.204810 0.468793 4 6 0 -1.336196 0.755667 -0.187107 5 1 0 -2.085249 1.204700 0.469027 6 1 0 -1.390492 1.201156 -1.183659 7 6 0 1.244443 0.673126 -0.300611 8 1 0 1.885843 1.255434 -0.953785 9 6 0 0.196671 1.367570 0.467992 10 1 0 0.196678 2.454366 0.376389 11 1 0 0.144167 1.085689 1.527056 12 6 0 1.244435 -0.673157 -0.300571 13 6 0 0.196608 -1.367541 0.468020 14 1 0 0.196625 -2.454345 0.376487 15 1 0 1.885845 -1.255514 -0.953691 16 1 0 0.144067 -1.085607 1.527071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092947 0.000000 3 H 1.092350 1.792778 0.000000 4 C 1.511336 2.196594 2.198819 0.000000 5 H 2.198819 3.000389 2.409510 1.092347 0.000000 6 H 2.196605 2.402193 3.000334 1.092943 1.792783 7 C 2.951916 3.351797 3.899449 2.584453 3.458578 8 H 3.874723 4.101276 4.883274 3.349493 4.218595 9 C 2.699437 3.441620 3.438670 1.775743 2.287725 10 H 3.601600 4.279576 4.313404 2.356440 2.603352 11 H 2.919003 3.864267 3.367009 2.288830 2.470604 12 C 2.584397 2.828559 3.458554 2.951961 3.899413 13 C 1.775682 2.296653 2.287686 2.699387 3.438502 14 H 2.356405 2.554156 2.603259 3.601577 4.313250 15 H 3.349426 3.284697 4.218517 3.874796 4.883274 16 H 2.288798 3.117137 2.470660 2.918883 3.366722 6 7 8 9 10 6 H 0.000000 7 C 2.828688 0.000000 8 H 3.284838 1.084948 0.000000 9 C 2.296679 1.473374 2.210730 0.000000 10 H 2.554094 2.174616 2.461722 1.090650 0.000000 11 H 3.117128 2.172828 3.035922 1.097192 1.788874 12 C 3.351975 1.346283 2.134844 2.419311 3.367116 13 C 3.441676 2.419312 3.428562 2.735111 3.823005 14 H 4.279683 3.367115 4.287837 3.823011 4.908711 15 H 4.101523 2.134845 2.510948 3.428565 4.287844 16 H 3.864222 2.764849 3.830000 2.672544 3.722667 11 12 13 14 15 11 H 0.000000 12 C 2.764842 0.000000 13 C 2.672573 1.473377 0.000000 14 H 3.722688 2.174613 1.090652 0.000000 15 H 3.829984 1.084948 2.210731 2.461714 0.000000 16 H 2.171296 2.172832 1.097195 1.788868 3.035924 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): 4.5417994 4.2381063 2.6055918 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 145.3623857808 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000107 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=895124. 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) = 0.399570524781E-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 0.056207550 -0.016836269 0.025616593 2 1 -0.000577002 0.001773275 0.000527043 3 1 -0.000623395 0.001748997 -0.001099297 4 6 0.056217024 0.016838879 0.025614086 5 1 -0.000622872 -0.001748006 -0.001099377 6 1 -0.000577347 -0.001774115 0.000526547 7 6 -0.000853132 -0.003216976 -0.004719827 8 1 0.002278029 0.001260570 0.003666527 9 6 -0.056215597 -0.017719266 -0.022379051 10 1 -0.002055570 -0.000974973 -0.001341725 11 1 0.001830243 0.001342151 -0.000266938 12 6 -0.000853531 0.003217037 -0.004722054 13 6 -0.056206689 0.017716332 -0.022379692 14 1 -0.002055557 0.000974844 -0.001342010 15 1 0.002277401 -0.001260236 0.003665905 16 1 0.001830447 -0.001342244 -0.000266730 ------------------------------------------------------------------- Cartesian Forces: Max 0.056217024 RMS 0.018425653 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488797 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35145 # 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 -1.319002 -0.760540 -0.179313 2 1 0 -1.391785 -1.194522 -1.181752 3 1 0 -2.087007 -1.198456 0.465213 4 6 0 -1.319040 0.760539 -0.179234 5 1 0 -2.086972 1.198350 0.465446 6 1 0 -1.391948 1.194639 -1.181609 7 6 0 1.244026 0.672250 -0.301971 8 1 0 1.894254 1.260142 -0.940043 9 6 0 0.179645 1.362179 0.460994 10 1 0 0.188871 2.450836 0.371220 11 1 0 0.150168 1.090498 1.525806 12 6 0 1.244018 -0.672281 -0.301932 13 6 0 0.179585 -1.362150 0.461021 14 1 0 0.188817 -2.450816 0.371317 15 1 0 1.894253 -1.260220 -0.939952 16 1 0 0.150069 -1.090417 1.525822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094770 0.000000 3 H 1.094083 1.787692 0.000000 4 C 1.521079 2.198317 2.200625 0.000000 5 H 2.200623 2.987036 2.396806 1.094080 0.000000 6 H 2.198326 2.389161 2.986977 1.094766 1.787698 7 C 2.938885 3.347589 3.896652 2.567522 3.458505 8 H 3.871289 4.108753 4.885683 3.339715 4.222485 9 C 2.676167 3.421217 3.419734 1.737216 2.272534 10 H 3.590223 4.266009 4.301836 2.331073 2.599435 11 H 2.914144 3.863911 3.371813 2.274777 2.478062 12 C 2.567469 2.827415 3.458482 2.938927 3.896617 13 C 1.737160 2.279474 2.272499 2.676119 3.419570 14 H 2.331040 2.547273 2.599346 3.590201 4.301685 15 H 3.339650 3.295577 4.222409 3.871358 4.885680 16 H 2.274747 3.117548 2.478119 2.914024 3.371528 6 7 8 9 10 6 H 0.000000 7 C 2.827545 0.000000 8 H 3.295720 1.084228 0.000000 9 C 2.279499 1.480211 2.216574 0.000000 10 H 2.547214 2.174835 2.458759 1.092392 0.000000 11 H 3.117541 2.170767 3.025067 1.099321 1.784681 12 C 3.347766 1.344531 2.136411 2.419498 3.364570 13 C 3.421274 2.419499 3.432126 2.724329 3.814055 14 H 4.266115 3.364569 4.289451 3.814060 4.901652 15 H 4.108996 2.136412 2.520363 3.432129 4.289457 16 H 3.863868 2.764880 3.827244 2.673940 3.724927 11 12 13 14 15 11 H 0.000000 12 C 2.764874 0.000000 13 C 2.673970 1.480214 0.000000 14 H 3.724949 2.174833 1.092394 0.000000 15 H 3.827228 1.084227 2.216574 2.458751 0.000000 16 H 2.180915 2.170771 1.099323 1.784676 3.025071 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): 4.5656912 4.2912820 2.6246467 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 145.6226197147 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000143 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=895124. 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) = 0.304193909007E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-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 0.052107275 -0.014016989 0.024132203 2 1 -0.000202858 0.001726611 0.000631355 3 1 -0.000233718 0.001672908 -0.000864993 4 6 0.052117507 0.014020353 0.024130236 5 1 -0.000233185 -0.001671891 -0.000865127 6 1 -0.000203062 -0.001727358 0.000630918 7 6 -0.001744575 -0.002288863 -0.003941915 8 1 0.002151633 0.001209199 0.003689290 9 6 -0.051373024 -0.016325624 -0.021750141 10 1 -0.002089929 -0.000900156 -0.001404747 11 1 0.001375139 0.001244710 -0.000488475 12 6 -0.001744764 0.002288953 -0.003944097 13 6 -0.051363118 0.016321857 -0.021749970 14 1 -0.002089767 0.000899955 -0.001404956 15 1 0.002151099 -0.001208848 0.003688673 16 1 0.001375348 -0.001244817 -0.000488254 ------------------------------------------------------------------- Cartesian Forces: Max 0.052117507 RMS 0.016997708 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431158 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # 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 -1.301823 -0.764892 -0.171291 2 1 0 -1.392005 -1.187625 -1.179181 3 1 0 -2.087443 -1.191870 0.462255 4 6 0 -1.301857 0.764892 -0.171213 5 1 0 -2.087405 1.191768 0.462487 6 1 0 -1.392169 1.187739 -1.179040 7 6 0 1.243292 0.671568 -0.303198 8 1 0 1.902931 1.265051 -0.924994 9 6 0 0.162837 1.356850 0.453644 10 1 0 0.180299 2.447349 0.365321 11 1 0 0.154990 1.095413 1.523658 12 6 0 1.243284 -0.671599 -0.303159 13 6 0 0.162780 -1.356823 0.453671 14 1 0 0.180247 -2.447330 0.365417 15 1 0 1.902929 -1.265127 -0.924905 16 1 0 0.154892 -1.095331 1.523675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096667 0.000000 3 H 1.095851 1.782684 0.000000 4 C 1.529784 2.199193 2.201669 0.000000 5 H 2.201666 2.973242 2.383638 1.095849 0.000000 6 H 2.199201 2.375364 2.973178 1.096663 1.782689 7 C 2.925479 3.341966 3.892571 2.550277 3.456939 8 H 3.867710 4.115439 4.887126 3.330017 4.225312 9 C 2.652840 3.399706 3.399971 1.698878 2.256306 10 H 3.578146 4.250960 4.289052 2.305497 2.593917 11 H 2.907901 3.861450 3.374425 2.259255 2.482681 12 C 2.550228 2.824614 3.456918 2.925519 3.892536 13 C 1.698830 2.261015 2.256277 2.652795 3.399813 14 H 2.305468 2.538624 2.593833 3.578124 4.288904 15 H 3.329955 3.305639 4.225239 3.867775 4.887121 16 H 2.259229 3.115580 2.482740 2.907782 3.374143 6 7 8 9 10 6 H 0.000000 7 C 2.824745 0.000000 8 H 3.305784 1.083502 0.000000 9 C 2.261039 1.486541 2.221936 0.000000 10 H 2.538567 2.174919 2.455647 1.094209 0.000000 11 H 3.115574 2.168283 3.013299 1.101518 1.780483 12 C 3.342142 1.343166 2.138322 2.419653 3.362237 13 C 3.399765 2.419654 3.435559 2.713673 3.805238 14 H 4.251066 3.362236 4.291220 3.805243 4.894679 15 H 4.115678 2.138324 2.530178 3.435561 4.291226 16 H 3.861408 2.764781 3.824006 2.675486 3.727334 11 12 13 14 15 11 H 0.000000 12 C 2.764774 0.000000 13 C 2.675518 1.486544 0.000000 14 H 3.727356 2.174917 1.094211 0.000000 15 H 3.823990 1.083501 2.221935 2.455640 0.000000 16 H 2.190744 2.168287 1.101521 1.780478 3.013305 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): 4.5911123 4.3467208 2.6440778 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 145.9046925544 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.217634252355E-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 0.046291171 -0.010985708 0.021848034 2 1 0.000085962 0.001636964 0.000669910 3 1 0.000075614 0.001547782 -0.000621218 4 6 0.046301742 0.010989670 0.021846660 5 1 0.000076145 -0.001546756 -0.000621401 6 1 0.000085908 -0.001637587 0.000669539 7 6 -0.002410633 -0.001589430 -0.003163567 8 1 0.001986554 0.001119430 0.003629282 9 6 -0.044969051 -0.014179908 -0.020288782 10 1 -0.002040413 -0.000777534 -0.001441158 11 1 0.000969934 0.001156490 -0.000630727 12 6 -0.002410563 0.001589528 -0.003165675 13 6 -0.044958532 0.014175463 -0.020287784 14 1 -0.002040131 0.000777275 -0.001441300 15 1 0.001986125 -0.001119064 0.003628674 16 1 0.000970169 -0.001156616 -0.000630486 ------------------------------------------------------------------- Cartesian Forces: Max 0.046301742 RMS 0.015038734 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509308 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # 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 -1.284675 -0.768665 -0.163110 2 1 0 -1.391121 -1.180201 -1.176179 3 1 0 -2.086686 -1.184983 0.460001 4 6 0 -1.284706 0.768668 -0.163032 5 1 0 -2.086646 1.184885 0.460233 6 1 0 -1.391285 1.180312 -1.176039 7 6 0 1.242228 0.671025 -0.304297 8 1 0 1.912108 1.270209 -0.908158 9 6 0 0.146315 1.351714 0.445916 10 1 0 0.170861 2.444020 0.358399 11 1 0 0.158780 1.100712 1.520688 12 6 0 1.242220 -0.671056 -0.304259 13 6 0 0.146262 -1.351689 0.445944 14 1 0 0.170810 -2.444002 0.358495 15 1 0 1.912104 -1.270284 -0.908072 16 1 0 0.158684 -1.100632 1.520706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098636 0.000000 3 H 1.097638 1.777897 0.000000 4 C 1.537333 2.199063 2.201839 0.000000 5 H 2.201834 2.958924 2.369868 1.097636 0.000000 6 H 2.199069 2.360512 2.958856 1.098633 1.777902 7 C 2.911681 3.334928 3.887234 2.532762 3.453978 8 H 3.864134 4.121610 4.887759 3.320599 4.227270 9 C 2.629573 3.377202 3.379545 1.660897 2.239230 10 H 3.565376 4.234347 4.275103 2.279774 2.586915 11 H 2.900571 3.857181 3.375141 2.242503 2.484671 12 C 2.532716 2.820276 3.453959 2.911718 3.887199 13 C 1.660857 2.241482 2.239207 2.629531 3.379392 14 H 2.279751 2.528250 2.586836 3.565356 4.274960 15 H 3.320540 3.315311 4.227200 3.864194 4.887751 16 H 2.242481 3.111497 2.484732 2.900452 3.374862 6 7 8 9 10 6 H 0.000000 7 C 2.820407 0.000000 8 H 3.315456 1.082778 0.000000 9 C 2.241502 1.492375 2.226699 0.000000 10 H 2.528193 2.174973 2.452334 1.096081 0.000000 11 H 3.111491 2.165424 3.000364 1.103763 1.776383 12 C 3.335103 1.342082 2.140550 2.419788 3.360153 13 C 3.377264 2.419789 3.438918 2.703403 3.796798 14 H 4.234452 3.360153 4.293238 3.796802 4.888022 15 H 4.121845 2.140551 2.540494 3.438920 4.293243 16 H 3.857141 2.764683 3.820309 2.677560 3.730370 11 12 13 14 15 11 H 0.000000 12 C 2.764677 0.000000 13 C 2.677593 1.492377 0.000000 14 H 3.730394 2.174971 1.096083 0.000000 15 H 3.820294 1.082778 2.226698 2.452327 0.000000 16 H 2.201344 2.165429 1.103764 1.776379 3.000371 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): 4.6178833 4.4043402 2.6637346 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 146.2070750922 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.142729385386E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.038617053 -0.007748484 0.018700303 2 1 0.000269461 0.001498278 0.000640725 3 1 0.000286749 0.001370019 -0.000377539 4 6 0.038627243 0.007752766 0.018699446 5 1 0.000287259 -0.001369009 -0.000377762 6 1 0.000269547 -0.001498751 0.000640421 7 6 -0.002798924 -0.001055814 -0.002370228 8 1 0.001783430 0.000983606 0.003467013 9 6 -0.036908016 -0.011226713 -0.017923506 10 1 -0.001894503 -0.000604413 -0.001447964 11 1 0.000633799 0.001086193 -0.000687752 12 6 -0.002798566 0.001055895 -0.002372221 13 6 -0.036897576 0.011221883 -0.017921809 14 1 -0.001894142 0.000604116 -0.001448049 15 1 0.001783114 -0.000983232 0.003466418 16 1 0.000634071 -0.001086339 -0.000687495 ------------------------------------------------------------------- Cartesian Forces: Max 0.038627243 RMS 0.012506866 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814353 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13530 # 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 -1.267673 -0.771708 -0.154734 2 1 0 -1.389295 -1.171982 -1.172815 3 1 0 -2.084816 -1.177663 0.458625 4 6 0 -1.267698 0.771712 -0.154656 5 1 0 -2.084773 1.177572 0.458855 6 1 0 -1.389458 1.172091 -1.172677 7 6 0 1.240793 0.670585 -0.305252 8 1 0 1.922260 1.275694 -0.888634 9 6 0 0.130215 1.347013 0.437723 10 1 0 0.160330 2.441058 0.349846 11 1 0 0.161740 1.106966 1.516921 12 6 0 1.240785 -0.670616 -0.305215 13 6 0 0.130168 -1.346990 0.437752 14 1 0 0.160281 -2.441042 0.349941 15 1 0 1.922253 -1.275766 -0.888551 16 1 0 0.161645 -1.106886 1.516940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100682 0.000000 3 H 1.099423 1.773521 0.000000 4 C 1.543420 2.197585 2.200877 0.000000 5 H 2.200871 2.943881 2.355235 1.099422 0.000000 6 H 2.197588 2.344073 2.943809 1.100680 1.773524 7 C 2.897458 3.326422 3.880619 2.515041 3.449679 8 H 3.860846 4.127744 4.887813 3.311880 4.228672 9 C 2.606544 3.353816 3.358688 1.623590 2.221559 10 H 3.551853 4.215910 4.260007 2.253997 2.578520 11 H 2.892588 3.851493 3.374394 2.224828 2.484212 12 C 2.515000 2.814502 3.449662 2.897493 3.880585 13 C 1.623560 2.221108 2.221544 2.606506 3.358544 14 H 2.253980 2.516046 2.578449 3.551835 4.259870 15 H 3.311826 3.325347 4.228606 3.860902 4.887804 16 H 2.224812 3.105549 2.484276 2.892471 3.374120 6 7 8 9 10 6 H 0.000000 7 C 2.814633 0.000000 8 H 3.325491 1.082075 0.000000 9 C 2.221124 1.497648 2.230635 0.000000 10 H 2.515988 2.175116 2.448735 1.097982 0.000000 11 H 3.105543 2.162198 2.985731 1.106022 1.772531 12 C 3.326596 1.341201 2.143107 2.419948 3.358423 13 C 3.353880 2.419949 3.442290 2.694003 3.789188 14 H 4.216016 3.358423 4.295668 3.789191 4.882100 15 H 4.127974 2.143108 2.551460 3.442292 4.295671 16 H 3.851454 2.764842 3.816181 2.680918 3.734973 11 12 13 14 15 11 H 0.000000 12 C 2.764836 0.000000 13 C 2.680952 1.497649 0.000000 14 H 3.734998 2.175115 1.097983 0.000000 15 H 3.816165 1.082075 2.230633 2.448730 0.000000 16 H 2.213853 2.162204 1.106023 1.772529 2.985741 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): 4.6457127 4.4640484 2.6833278 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 146.5274055101 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000262 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=895124. 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) = 0.825207076059E-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=8.73D-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 0.028948430 -0.004366830 0.014631592 2 1 0.000327120 0.001294681 0.000545053 3 1 0.000383865 0.001128631 -0.000143010 4 6 0.028957124 0.004370970 0.014631008 5 1 0.000384319 -0.001127676 -0.000143261 6 1 0.000327312 -0.001294987 0.000544807 7 6 -0.002821632 -0.000633196 -0.001529500 8 1 0.001534999 0.000784875 0.003165337 9 6 -0.027132440 -0.007422446 -0.014593303 10 1 -0.001632600 -0.000379552 -0.001419609 11 1 0.000382393 0.001041646 -0.000655965 12 6 -0.002820999 0.000633224 -0.001531309 13 6 -0.027123177 0.007417735 -0.014591248 14 1 -0.001632215 0.000379248 -0.001419653 15 1 0.001534806 -0.000784511 0.003164772 16 1 0.000382694 -0.001041813 -0.000655710 ------------------------------------------------------------------- Cartesian Forces: Max 0.028957124 RMS 0.009374245 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627860 at pt 73 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # 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 -1.251149 -0.773655 -0.146073 2 1 0 -1.386869 -1.162470 -1.169113 3 1 0 -2.081884 -1.169699 0.458582 4 6 0 -1.251169 0.773662 -0.145996 5 1 0 -2.081837 1.169615 0.458810 6 1 0 -1.387030 1.162577 -1.168977 7 6 0 1.238912 0.670225 -0.305956 8 1 0 1.934496 1.281552 -0.864514 9 6 0 0.114894 1.343350 0.428809 10 1 0 0.148244 2.438967 0.338121 11 1 0 0.164226 1.115618 1.512266 12 6 0 1.238905 -0.670256 -0.305920 13 6 0 0.114853 -1.343331 0.428839 14 1 0 0.148199 -2.438953 0.338217 15 1 0 1.934488 -1.281621 -0.864436 16 1 0 0.164134 -1.115540 1.512287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102819 0.000000 3 H 1.101172 1.769884 0.000000 4 C 1.547317 2.194036 2.198238 0.000000 5 H 2.198232 2.927753 2.339314 1.101171 0.000000 6 H 2.194036 2.325048 2.927675 1.102817 1.769887 7 C 2.882838 3.316405 3.872663 2.497357 3.444072 8 H 3.858544 4.134911 4.887793 3.304948 4.230207 9 C 2.584236 3.329833 3.337984 1.587789 2.203795 10 H 3.537468 4.195078 4.243872 2.228445 2.568868 11 H 2.884914 3.845176 3.373119 2.206832 2.481428 12 C 2.497320 2.807502 3.444059 2.882871 3.872630 13 C 1.587771 2.200303 2.203789 2.584204 3.337850 14 H 2.228436 2.501576 2.568805 3.537455 4.243744 15 H 3.304899 3.337430 4.230147 3.858595 4.887782 16 H 2.206823 3.098019 2.481495 2.884799 3.372852 6 7 8 9 10 6 H 0.000000 7 C 2.807631 0.000000 8 H 3.337572 1.081455 0.000000 9 C 2.200313 1.502129 2.233260 0.000000 10 H 2.501516 2.175509 2.444716 1.099869 0.000000 11 H 3.098010 2.158531 2.968244 1.108231 1.769215 12 C 3.316577 1.340481 2.146026 2.420296 3.357320 13 C 3.329902 2.420297 3.445848 2.686681 3.783532 14 H 4.195186 3.357321 4.298788 3.783535 4.877920 15 H 4.135135 2.146027 2.563173 3.445850 4.298789 16 H 3.845141 2.765883 3.811747 2.687469 3.743452 11 12 13 14 15 11 H 0.000000 12 C 2.765878 0.000000 13 C 2.687505 1.502129 0.000000 14 H 3.743478 2.175509 1.099870 0.000000 15 H 3.811732 1.081455 2.233258 2.444713 0.000000 16 H 2.231158 2.158538 1.108231 1.769214 2.968257 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): 4.6737455 4.5254101 2.7020081 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 146.8584009103 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.399839559964E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=9.52D-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 0.017348218 -0.001119591 0.009672016 2 1 0.000231604 0.000992483 0.000392766 3 1 0.000352287 0.000801208 0.000069823 4 6 0.017353901 0.001122909 0.009671277 5 1 0.000352621 -0.000800388 0.000069561 6 1 0.000231837 -0.000992629 0.000392562 7 6 -0.002303402 -0.000274395 -0.000577319 8 1 0.001213680 0.000487838 0.002650097 9 6 -0.015856310 -0.002833325 -0.010325013 10 1 -0.001220906 -0.000110927 -0.001343697 11 1 0.000227744 0.001029341 -0.000538053 12 6 -0.002302597 0.000274334 -0.000578840 13 6 -0.015849764 0.002829512 -0.010323213 14 1 -0.001220576 0.000110668 -0.001343723 15 1 0.001213614 -0.000487520 0.002649593 16 1 0.000228050 -0.001029519 -0.000537838 ------------------------------------------------------------------- Cartesian Forces: Max 0.017353901 RMS 0.005711459 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005021272 at pt 49 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65746 # 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 -1.236795 -0.773637 -0.137017 2 1 0 -1.385504 -1.150993 -1.164884 3 1 0 -2.078018 -1.161122 0.461517 4 6 0 -1.236810 0.773648 -0.136941 5 1 0 -2.077968 1.161048 0.461741 6 1 0 -1.385662 1.151098 -1.164751 7 6 0 1.236670 0.669954 -0.305770 8 1 0 1.951870 1.287140 -0.831600 9 6 0 0.101820 1.342924 0.418384 10 1 0 0.134070 2.439511 0.318127 11 1 0 0.167178 1.131740 1.506291 12 6 0 1.236664 -0.669985 -0.305736 13 6 0 0.101785 -1.342908 0.418416 14 1 0 0.134029 -2.439501 0.318222 15 1 0 1.951862 -1.287205 -0.831529 16 1 0 0.167090 -1.131664 1.506314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104999 0.000000 3 H 1.102744 1.767727 0.000000 4 C 1.547285 2.187011 2.192970 0.000000 5 H 2.192964 2.910489 2.322171 1.102745 0.000000 6 H 2.187008 2.302091 2.910407 1.104998 1.767728 7 C 2.868878 3.306013 3.863771 2.481403 3.437597 8 H 3.859641 4.146521 4.889390 3.303620 4.234173 9 C 2.565188 3.307339 3.320211 1.557045 2.187792 10 H 3.522889 4.171348 4.228292 2.204881 2.558946 11 H 2.881330 3.841467 3.374860 2.190805 2.476414 12 C 2.481372 2.800941 3.437588 2.868909 3.863740 13 C 1.557039 2.180756 2.187794 2.565164 3.320090 14 H 2.204881 2.483714 2.558894 3.522882 4.228177 15 H 3.303578 3.356738 4.234123 3.859688 4.889378 16 H 2.190802 3.089696 2.476486 2.881222 3.374604 6 7 8 9 10 6 H 0.000000 7 C 2.801067 0.000000 8 H 3.356876 1.081169 0.000000 9 C 2.180760 1.505049 2.233441 0.000000 10 H 2.483651 2.176306 2.440129 1.101633 0.000000 11 H 3.089685 2.154211 2.945337 1.110141 1.767228 12 C 3.306183 1.339938 2.149044 2.421574 3.357660 13 C 3.307413 2.421575 3.450001 2.685832 3.783886 14 H 4.171459 3.357661 4.302846 3.783888 4.879012 15 H 4.146737 2.149044 2.574345 3.450002 4.302846 16 H 3.841437 2.770104 3.808136 2.703968 3.763797 11 12 13 14 15 11 H 0.000000 12 C 2.770100 0.000000 13 C 2.704003 1.505049 0.000000 14 H 3.763823 2.176308 1.101632 0.000000 15 H 3.808121 1.081169 2.233439 2.440129 0.000000 16 H 2.263404 2.154220 1.110140 1.767227 2.945354 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): 4.6973014 4.5842914 2.7156333 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 147.1567996341 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000474 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=895124. 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) = 0.165406419410E-02 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.005245008 0.000926227 0.004418200 2 1 -0.000046059 0.000539801 0.000228534 3 1 0.000193670 0.000368049 0.000235485 4 6 0.005246538 -0.000924466 0.004416933 5 1 0.000193791 -0.000367523 0.000235229 6 1 -0.000045877 -0.000539844 0.000228359 7 6 -0.000898646 0.000046327 0.000587841 8 1 0.000731018 0.000037133 0.001784747 9 6 -0.004763026 0.001786992 -0.005691693 10 1 -0.000622825 0.000132285 -0.001187166 11 1 0.000158139 0.001036154 -0.000374777 12 6 -0.000898000 -0.000046486 0.000586766 13 6 -0.004760516 -0.001788949 -0.005690951 14 1 -0.000622663 -0.000132432 -0.001187217 15 1 0.000731061 -0.000036950 0.001784371 16 1 0.000158387 -0.001036319 -0.000374661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691693 RMS 0.002185693 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 = 0.000006300 at pt 33 Maximum DWI gradient std dev = 0.014505207 at pt 37 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91537 # 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 -1.232041 -0.771892 -0.129054 2 1 0 -1.393009 -1.141482 -1.159379 3 1 0 -2.074578 -1.155533 0.471560 4 6 0 -1.232054 0.771906 -0.128981 5 1 0 -2.074527 1.155470 0.471776 6 1 0 -1.393163 1.141587 -1.159251 7 6 0 1.236435 0.669825 -0.302007 8 1 0 1.974671 1.287417 -0.795038 9 6 0 0.096302 1.351009 0.406014 10 1 0 0.123010 2.446520 0.281319 11 1 0 0.171342 1.165441 1.498678 12 6 0 1.236430 -0.669856 -0.301975 13 6 0 0.096271 -1.350996 0.406047 14 1 0 0.122971 -2.446513 0.281411 15 1 0 1.974662 -1.287478 -0.794974 16 1 0 0.171260 -1.165370 1.498704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106380 0.000000 3 H 1.103534 1.767681 0.000000 4 C 1.543798 2.179146 2.187583 0.000000 5 H 2.187579 2.898469 2.311004 1.103535 0.000000 6 H 2.179144 2.283069 2.898385 1.106380 1.767681 7 C 2.863884 3.306040 3.859164 2.476651 3.434685 8 H 3.868757 4.168161 4.895783 3.315489 4.244788 9 C 2.560762 3.298639 3.316591 1.544705 2.180610 10 H 3.516069 4.153033 4.223786 2.192915 2.555826 11 H 2.893484 3.851539 3.389107 2.184872 2.469525 12 C 2.476623 2.805624 3.434678 2.863917 3.859138 13 C 1.544703 2.170809 2.180616 2.560745 3.316483 14 H 2.192919 2.465193 2.555779 3.516068 4.223685 15 H 3.315452 3.390474 4.244746 3.868803 4.895771 16 H 2.184874 3.084301 2.469597 2.893387 3.388870 6 7 8 9 10 6 H 0.000000 7 C 2.805746 0.000000 8 H 3.390607 1.081430 0.000000 9 C 2.170811 1.505061 2.230434 0.000000 10 H 2.465131 2.176380 2.435305 1.102908 0.000000 11 H 3.084287 2.150006 2.920275 1.110846 1.767898 12 C 3.306207 1.339681 2.149192 2.425910 3.360318 13 C 3.298718 2.425909 3.454303 2.702005 3.799658 14 H 4.153147 3.360319 4.304621 3.799659 4.893033 15 H 4.168368 2.149193 2.574894 3.454304 4.304621 16 H 3.851518 2.783001 3.811784 2.744403 3.811837 11 12 13 14 15 11 H 0.000000 12 C 2.782999 0.000000 13 C 2.744437 1.505061 0.000000 14 H 3.811862 2.176382 1.102907 0.000000 15 H 3.811773 1.081430 2.230435 2.435309 0.000000 16 H 2.330811 2.150015 1.110846 1.767898 2.920295 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): 4.6962899 4.6135380 2.7083711 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 147.2165586505 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000490 0.000000 0.000343 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=895124. 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) = 0.587420056746E-03 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.000131847 0.000306004 0.001844399 2 1 -0.000302371 0.000149455 0.000178189 3 1 0.000075958 0.000070316 0.000304709 4 6 -0.000131819 -0.000305351 0.001843232 5 1 0.000075941 -0.000070120 0.000304478 6 1 -0.000302244 -0.000149506 0.000178058 7 6 0.000622928 0.000146767 0.001532494 8 1 0.000259930 -0.000239845 0.000835330 9 6 -0.000439017 0.003136020 -0.003416604 10 1 -0.000154672 0.000054851 -0.000940161 11 1 0.000068547 0.000932401 -0.000337108 12 6 0.000623088 -0.000146872 0.001531852 13 6 -0.000438438 -0.003136593 -0.003416662 14 1 -0.000154652 -0.000054884 -0.000940241 15 1 0.000259982 0.000239873 0.000835137 16 1 0.000068688 -0.000932516 -0.000337104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416662 RMS 0.001135422 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 = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029659986 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16575 # 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 -1.233854 -0.771390 -0.122914 2 1 0 -1.408786 -1.137548 -1.152635 3 1 0 -2.071558 -1.153379 0.486158 4 6 0 -1.233868 0.771405 -0.122845 5 1 0 -2.071506 1.153323 0.486363 6 1 0 -1.408934 1.137650 -1.152512 7 6 0 1.239251 0.669708 -0.295397 8 1 0 1.992236 1.283473 -0.770941 9 6 0 0.095082 1.361805 0.393572 10 1 0 0.118636 2.454488 0.240643 11 1 0 0.173486 1.203809 1.490310 12 6 0 1.239246 -0.669740 -0.295368 13 6 0 0.095052 -1.361794 0.393604 14 1 0 0.118598 -2.454484 0.240732 15 1 0 1.992227 -1.283532 -0.770882 16 1 0 0.173409 -1.203741 1.490337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106797 0.000000 3 H 1.103917 1.767812 0.000000 4 C 1.542795 2.176044 2.185728 0.000000 5 H 2.185726 2.893718 2.306702 1.103918 0.000000 6 H 2.176042 2.275198 2.893636 1.106796 1.767812 7 C 2.867536 3.318604 3.859525 2.481216 3.436008 8 H 3.879440 4.192134 4.902343 3.330163 4.255790 9 C 2.565804 3.301385 3.321002 1.543167 2.178573 10 H 3.516773 4.144511 4.227758 2.189556 2.559323 11 H 2.912818 3.869199 3.406594 2.184007 2.459766 12 C 2.481189 2.822380 3.436003 2.867570 3.859501 13 C 1.543166 2.168565 2.178578 2.565792 3.320903 14 H 2.189560 2.451264 2.559276 3.516776 4.227667 15 H 3.330128 3.425484 4.255754 3.879485 4.902332 16 H 2.184009 3.081075 2.459835 2.912729 3.406371 6 7 8 9 10 6 H 0.000000 7 C 2.822499 0.000000 8 H 3.425611 1.081589 0.000000 9 C 2.168567 1.504261 2.227424 0.000000 10 H 2.451207 2.174525 2.430011 1.103584 0.000000 11 H 3.081061 2.147061 2.903008 1.110831 1.768862 12 C 3.318767 1.339448 2.146673 2.431240 3.362124 13 C 3.301465 2.431237 3.457298 2.723600 3.819419 14 H 4.144624 3.362124 4.301898 3.819421 4.908972 15 H 4.192333 2.146673 2.567005 3.457300 4.301897 16 H 3.869183 2.799050 3.822008 2.791247 3.866184 11 12 13 14 15 11 H 0.000000 12 C 2.799050 0.000000 13 C 2.791279 1.504261 0.000000 14 H 3.866209 2.174527 1.103583 0.000000 15 H 3.821999 1.081589 2.227426 2.430016 0.000000 16 H 2.407551 2.147070 1.110830 1.768863 2.903029 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): 4.6809361 4.6165064 2.6887064 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 147.1094349568 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000104 0.000000 -0.000152 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=895124. 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) = -0.138379157903E-03 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000516477 -0.000001908 0.001322568 2 1 -0.000315761 0.000064724 0.000180785 3 1 0.000087313 0.000042668 0.000275858 4 6 -0.000516254 0.000002154 0.001321759 5 1 0.000087289 -0.000042553 0.000275676 6 1 -0.000315631 -0.000064780 0.000180674 7 6 0.000771767 0.000063479 0.001578110 8 1 0.000217446 -0.000129397 0.000457031 9 6 -0.000192674 0.002406812 -0.002749991 10 1 -0.000065658 -0.000061860 -0.000736659 11 1 0.000013692 0.000741508 -0.000326756 12 6 0.000771765 -0.000063459 0.001577654 13 6 -0.000192398 -0.002407082 -0.002750146 14 1 -0.000065646 0.000061853 -0.000736723 15 1 0.000217451 0.000129420 0.000456931 16 1 0.000013775 -0.000741577 -0.000326771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750146 RMS 0.000917425 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025171314 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42637 # 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 -1.236611 -0.771194 -0.116881 2 1 0 -1.427442 -1.134977 -1.144857 3 1 0 -2.067869 -1.151333 0.502780 4 6 0 -1.236623 0.771211 -0.116815 5 1 0 -2.067816 1.151282 0.502974 6 1 0 -1.427581 1.135075 -1.144739 7 6 0 1.243074 0.669556 -0.287951 8 1 0 2.008474 1.279586 -0.749403 9 6 0 0.094094 1.372070 0.380527 10 1 0 0.115373 2.460991 0.199047 11 1 0 0.174516 1.242341 1.480846 12 6 0 1.243069 -0.669588 -0.287924 13 6 0 0.094066 -1.372060 0.380559 14 1 0 0.115336 -2.460989 0.199133 15 1 0 2.008465 -1.279643 -0.749349 16 1 0 0.174443 -1.242276 1.480874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107019 0.000000 3 H 1.104298 1.767802 0.000000 4 C 1.542405 2.174128 2.184271 0.000000 5 H 2.184270 2.890053 2.302615 1.104299 0.000000 6 H 2.174126 2.270052 2.889973 1.107018 1.767801 7 C 2.872953 3.335008 3.860470 2.487673 3.437966 8 H 3.890548 4.218058 4.908554 3.345036 4.266269 9 C 2.571337 3.305625 3.325146 1.542462 2.176602 10 H 3.517768 4.137311 4.231747 2.187011 2.563986 11 H 2.932291 3.887445 3.422656 2.183071 2.447974 12 C 2.487647 2.842982 3.437964 2.872986 3.860446 13 C 1.542461 2.167508 2.176607 2.571327 3.325052 14 H 2.187014 2.438193 2.563939 3.517773 4.231663 15 H 3.345004 3.461619 4.266238 3.890590 4.908541 16 H 2.183073 3.077663 2.448040 2.932208 3.422445 6 7 8 9 10 6 H 0.000000 7 C 2.843095 0.000000 8 H 3.461741 1.082087 0.000000 9 C 2.167510 1.503510 2.224893 0.000000 10 H 2.438139 2.172122 2.424687 1.104144 0.000000 11 H 3.077648 2.144421 2.887699 1.110855 1.769637 12 C 3.335163 1.339144 2.144315 2.436255 3.362939 13 C 3.305703 2.436252 3.460203 2.744131 3.837405 14 H 4.137422 3.362939 4.298325 3.837408 4.921980 15 H 4.218247 2.144316 2.559230 3.460205 4.298325 16 H 3.887431 2.815282 3.833744 2.837609 3.919279 11 12 13 14 15 11 H 0.000000 12 C 2.815284 0.000000 13 C 2.837640 1.503510 0.000000 14 H 3.919304 2.172125 1.104144 0.000000 15 H 3.833738 1.082087 2.224894 2.424692 0.000000 16 H 2.484617 2.144429 1.110855 1.769637 2.887720 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): 4.6664588 4.6144454 2.6679414 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 146.9857220928 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000042 0.000000 -0.000224 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=895124. 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) = -0.715797892695E-03 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000455411 -0.000027288 0.001008989 2 1 -0.000255974 0.000046325 0.000171395 3 1 0.000091136 0.000038214 0.000213864 4 6 -0.000455130 0.000027335 0.001008422 5 1 0.000091110 -0.000038132 0.000213735 6 1 -0.000255860 -0.000046372 0.000171295 7 6 0.000645266 0.000060133 0.001280129 8 1 0.000156235 -0.000088279 0.000344738 9 6 -0.000136171 0.001725799 -0.002148252 10 1 -0.000045209 -0.000124149 -0.000555237 11 1 -0.000000105 0.000566350 -0.000314926 12 6 0.000645197 -0.000060038 0.001279795 13 6 -0.000136064 -0.001725951 -0.002148396 14 1 -0.000045197 0.000124148 -0.000555282 15 1 0.000156232 0.000088297 0.000344670 16 1 -0.000000054 -0.000566393 -0.000314939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148396 RMS 0.000705497 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 = 0.033013484 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68765 # 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 -1.239558 -0.770996 -0.110820 2 1 0 -1.446849 -1.132748 -1.136506 3 1 0 -2.063720 -1.149286 0.520008 4 6 0 -1.239568 0.771013 -0.110758 5 1 0 -2.063666 1.149239 0.520192 6 1 0 -1.446980 1.132841 -1.136391 7 6 0 1.247145 0.669395 -0.280323 8 1 0 2.024380 1.276034 -0.727502 9 6 0 0.093111 1.381666 0.367223 10 1 0 0.112266 2.466057 0.157414 11 1 0 0.175285 1.280412 1.470467 12 6 0 1.247139 -0.669426 -0.280298 13 6 0 0.093083 -1.381657 0.367254 14 1 0 0.112230 -2.466057 0.157498 15 1 0 2.024370 -1.276089 -0.727452 16 1 0 0.175216 -1.280348 1.470495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107188 0.000000 3 H 1.104667 1.767722 0.000000 4 C 1.542009 2.172424 2.182805 0.000000 5 H 2.182804 2.886620 2.298525 1.104668 0.000000 6 H 2.172422 2.265589 2.886543 1.107187 1.767721 7 C 2.878741 3.352367 3.861341 2.494558 3.439846 8 H 3.901784 4.244873 4.914368 3.359878 4.276089 9 C 2.576526 3.309827 3.328811 1.541881 2.174652 10 H 3.518222 4.129947 4.235220 2.184616 2.569104 11 H 2.951360 3.905248 3.438015 2.182102 2.435802 12 C 2.494534 2.864495 3.439846 2.878771 3.861316 13 C 1.541880 2.166712 2.174656 2.576517 3.328722 14 H 2.184619 2.425466 2.569058 3.518230 4.235143 15 H 3.359848 3.498175 4.276062 3.901823 4.914353 16 H 2.182104 3.073976 2.435864 2.951280 3.437814 6 7 8 9 10 6 H 0.000000 7 C 2.864602 0.000000 8 H 3.498291 1.082624 0.000000 9 C 2.166715 1.502811 2.222472 0.000000 10 H 2.425417 2.169690 2.419795 1.104667 0.000000 11 H 3.073960 2.141843 2.872323 1.110924 1.770263 12 C 3.352513 1.338821 2.142174 2.440911 3.363150 13 C 3.309901 2.440907 3.462906 2.763323 3.853479 14 H 4.130055 3.363150 4.294506 3.853482 4.932114 15 H 4.245050 2.142175 2.552123 3.462909 4.294506 16 H 3.905235 2.831236 3.845216 2.882754 3.970352 11 12 13 14 15 11 H 0.000000 12 C 2.831239 0.000000 13 C 2.882785 1.502811 0.000000 14 H 3.970377 2.169693 1.104666 0.000000 15 H 3.845212 1.082624 2.222474 2.419801 0.000000 16 H 2.560761 2.141850 1.110923 1.770263 2.872343 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): 4.6537077 4.6108833 2.6477699 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 146.8651432465 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000072 0.000000 -0.000201 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=895124. 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) = -0.115134493095E-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=8.89D-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 -0.000330633 -0.000039009 0.000744133 2 1 -0.000185278 0.000036375 0.000150503 3 1 0.000084753 0.000031132 0.000149631 4 6 -0.000330396 0.000038984 0.000743749 5 1 0.000084722 -0.000031073 0.000149548 6 1 -0.000185192 -0.000036407 0.000150415 7 6 0.000468564 0.000068255 0.000958688 8 1 0.000090770 -0.000069885 0.000268529 9 6 -0.000091405 0.001208827 -0.001582160 10 1 -0.000031451 -0.000160747 -0.000394962 11 1 -0.000005461 0.000417991 -0.000293864 12 6 0.000468482 -0.000068153 0.000958448 13 6 -0.000091370 -0.001208914 -0.001582267 14 1 -0.000031444 0.000160749 -0.000394993 15 1 0.000090768 0.000069894 0.000268476 16 1 -0.000005428 -0.000418019 -0.000293875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582267 RMS 0.000516330 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 = 0.045032417 at pt 48 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94896 # 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 -1.242463 -0.770798 -0.104719 2 1 0 -1.466340 -1.130639 -1.127758 3 1 0 -2.059183 -1.147290 0.537377 4 6 0 -1.242471 0.770814 -0.104660 5 1 0 -2.059128 1.147247 0.537551 6 1 0 -1.466463 1.130729 -1.127647 7 6 0 1.251180 0.669231 -0.272603 8 1 0 2.039833 1.272696 -0.705117 9 6 0 0.092134 1.390840 0.353778 10 1 0 0.109258 2.469925 0.115678 11 1 0 0.175959 1.318450 1.459267 12 6 0 1.251174 -0.669261 -0.272579 13 6 0 0.092107 -1.390831 0.353807 14 1 0 0.109223 -2.469927 0.115759 15 1 0 2.039821 -1.272749 -0.705071 16 1 0 0.175892 -1.318388 1.459295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107346 0.000000 3 H 1.105018 1.767601 0.000000 4 C 1.541612 2.170800 2.181365 0.000000 5 H 2.181364 2.883300 2.294537 1.105018 0.000000 6 H 2.170798 2.261368 2.883226 1.107345 1.767600 7 C 2.884462 3.369827 3.861906 2.501364 3.441364 8 H 3.912776 4.271756 4.919558 3.374308 4.285026 9 C 2.581481 3.313856 3.332262 1.541352 2.172795 10 H 3.518239 4.122221 4.238421 2.182361 2.574753 11 H 2.970342 3.922739 3.453348 2.181219 2.423734 12 C 2.501342 2.886015 3.441366 2.884489 3.861879 13 C 1.541351 2.165985 2.172799 2.581473 3.332178 14 H 2.182363 2.412971 2.574707 3.518248 4.238350 15 H 3.374280 3.534406 4.285003 3.912811 4.919540 16 H 2.181221 3.070019 2.423792 2.970265 3.453156 6 7 8 9 10 6 H 0.000000 7 C 2.886116 0.000000 8 H 3.534516 1.083149 0.000000 9 C 2.165988 1.502152 2.220079 0.000000 10 H 2.412924 2.167313 2.415405 1.105174 0.000000 11 H 3.070003 2.139382 2.856690 1.111023 1.770755 12 C 3.369964 1.338491 2.140156 2.445345 3.362916 13 C 3.313927 2.445341 3.465449 2.781671 3.868131 14 H 4.122326 3.362916 4.290492 3.868135 4.939852 15 H 4.271921 2.140157 2.545445 3.465451 4.290491 16 H 3.922725 2.847164 3.856510 2.927302 4.020082 11 12 13 14 15 11 H 0.000000 12 C 2.847169 0.000000 13 C 2.927332 1.502152 0.000000 14 H 4.020108 2.167316 1.105174 0.000000 15 H 3.856508 1.083149 2.220081 2.415410 0.000000 16 H 2.636838 2.139389 1.111022 1.770756 2.856710 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): 4.6416784 4.6071117 2.6283899 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 146.7490480736 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000079 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=895124. 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) = -0.146056942592E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=7.59D-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 -0.000199893 -0.000050497 0.000507530 2 1 -0.000118032 0.000028734 0.000126630 3 1 0.000074955 0.000024369 0.000090687 4 6 -0.000199735 0.000050459 0.000507292 5 1 0.000074922 -0.000024328 0.000090642 6 1 -0.000117978 -0.000028751 0.000126557 7 6 0.000290351 0.000077368 0.000666164 8 1 0.000031681 -0.000056934 0.000197018 9 6 -0.000049867 0.000807952 -0.001061969 10 1 -0.000019774 -0.000186915 -0.000253064 11 1 -0.000009496 0.000290406 -0.000272673 12 6 0.000290292 -0.000077291 0.000666011 13 6 -0.000049867 -0.000808002 -0.001062037 14 1 -0.000019771 0.000186919 -0.000253085 15 1 0.000031685 0.000056937 0.000196980 16 1 -0.000009474 -0.000290426 -0.000272681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062037 RMS 0.000351394 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 = 0.066031854 at pt 48 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21029 # 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 -1.245196 -0.770612 -0.098590 2 1 0 -1.485618 -1.128582 -1.118698 3 1 0 -2.054265 -1.145338 0.554694 4 6 0 -1.245202 0.770629 -0.098534 5 1 0 -2.054210 1.145299 0.554859 6 1 0 -1.485734 1.128668 -1.118591 7 6 0 1.255027 0.669067 -0.264794 8 1 0 2.054628 1.269487 -0.682478 9 6 0 0.091175 1.399765 0.340256 10 1 0 0.106362 2.472724 0.073738 11 1 0 0.176555 1.356788 1.447272 12 6 0 1.255020 -0.669096 -0.264772 13 6 0 0.091148 -1.399757 0.340285 14 1 0 0.106328 -2.472728 0.073818 15 1 0 2.054614 -1.269539 -0.682436 16 1 0 0.176490 -1.356727 1.447301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107504 0.000000 3 H 1.105347 1.767451 0.000000 4 C 1.541241 2.169225 2.179958 0.000000 5 H 2.179958 2.880039 2.290637 1.105347 0.000000 6 H 2.169222 2.257249 2.879968 1.107504 1.767450 7 C 2.889881 3.387008 3.861999 2.507808 3.442336 8 H 3.923234 4.298180 4.923918 3.388027 4.292898 9 C 2.586312 3.317734 3.335633 1.540861 2.171056 10 H 3.517902 4.114086 4.241462 2.180260 2.581008 11 H 2.989464 3.940061 3.468990 2.180479 2.411937 12 C 2.507788 2.907131 3.442339 2.889906 3.861972 13 C 1.540860 2.165262 2.171059 2.586304 3.335553 14 H 2.180261 2.400649 2.580963 3.517912 4.241397 15 H 3.388001 3.569795 4.292878 3.923266 4.923898 16 H 2.180481 3.065779 2.411991 2.989390 3.468805 6 7 8 9 10 6 H 0.000000 7 C 2.907227 0.000000 8 H 3.569899 1.083663 0.000000 9 C 2.165265 1.501518 2.217680 0.000000 10 H 2.400605 2.164998 2.411510 1.105669 0.000000 11 H 3.065762 2.137108 2.840882 1.111134 1.771112 12 C 3.387136 1.338163 2.138212 2.449649 3.362297 13 C 3.317802 2.449646 3.467875 2.799522 3.881673 14 H 4.114189 3.362297 4.286260 3.881678 4.945453 15 H 4.298335 2.138213 2.539025 3.467878 4.286259 16 H 3.940048 2.863276 3.867862 2.971712 4.068942 11 12 13 14 15 11 H 0.000000 12 C 2.863283 0.000000 13 C 2.971742 1.501518 0.000000 14 H 4.068968 2.165000 1.105669 0.000000 15 H 3.867861 1.083663 2.217682 2.411515 0.000000 16 H 2.713515 2.137114 1.111134 1.771112 2.840903 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): 4.6296543 4.6038760 2.6098598 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 146.6376052326 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = -0.165860299401E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000086658 -0.000060600 0.000298376 2 1 -0.000058713 0.000022294 0.000102859 3 1 0.000063712 0.000018457 0.000039115 4 6 -0.000086577 0.000060566 0.000298268 5 1 0.000063681 -0.000018432 0.000039101 6 1 -0.000058686 -0.000022297 0.000102807 7 6 0.000135025 0.000085666 0.000405740 8 1 -0.000016770 -0.000045907 0.000130965 9 6 -0.000013730 0.000482434 -0.000597085 10 1 -0.000009925 -0.000206415 -0.000126859 11 1 -0.000012967 0.000177184 -0.000252952 12 6 0.000134991 -0.000085621 0.000405663 13 6 -0.000013744 -0.000482455 -0.000597110 14 1 -0.000009924 0.000206420 -0.000126872 15 1 -0.000016760 0.000045903 0.000130942 16 1 -0.000012954 -0.000177198 -0.000252957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597110 RMS 0.000211554 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 = 0.109195535 at pt 48 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47162 # 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 -1.247715 -0.770445 -0.092437 2 1 0 -1.504588 -1.126557 -1.109356 3 1 0 -2.048969 -1.143423 0.571908 4 6 0 -1.247720 0.770461 -0.092382 5 1 0 -2.048912 1.143386 0.572069 6 1 0 -1.504700 1.126641 -1.109250 7 6 0 1.258637 0.668904 -0.256897 8 1 0 2.068704 1.266376 -0.659688 9 6 0 0.090240 1.408495 0.326680 10 1 0 0.103587 2.474474 0.031586 11 1 0 0.177066 1.395497 1.434454 12 6 0 1.258630 -0.668933 -0.256877 13 6 0 0.090213 -1.408488 0.326709 14 1 0 0.103554 -2.474480 0.031666 15 1 0 2.068689 -1.266427 -0.659649 16 1 0 0.177003 -1.395436 1.434484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105656 1.767281 0.000000 4 C 1.540906 2.167693 2.178585 0.000000 5 H 2.178585 2.876824 2.286809 1.105656 0.000000 6 H 2.167691 2.253197 2.876753 1.107666 1.767280 7 C 2.894922 3.403789 3.861567 2.513803 3.442701 8 H 3.933071 4.323973 4.927392 3.400946 4.299664 9 C 2.591054 3.321470 3.338958 1.540402 2.169439 10 H 3.517229 4.105533 4.244364 2.178316 2.587889 11 H 3.008770 3.957232 3.485015 2.179888 2.400467 12 C 2.513784 2.927715 3.442707 2.894945 3.861539 13 C 1.540401 2.164523 2.169443 2.591046 3.338879 14 H 2.178317 2.388504 2.587842 3.517239 4.244302 15 H 3.400921 3.604180 4.299648 3.933100 4.927369 16 H 2.179890 3.061236 2.400520 3.008698 3.484834 6 7 8 9 10 6 H 0.000000 7 C 2.927808 0.000000 8 H 3.604282 1.084169 0.000000 9 C 2.164526 1.500903 2.215275 0.000000 10 H 2.388462 2.162740 2.408121 1.106150 0.000000 11 H 3.061217 2.135041 2.824959 1.111247 1.771335 12 C 3.403912 1.337838 2.136328 2.453851 3.361301 13 C 3.321536 2.453847 3.470202 2.816983 3.894184 14 H 4.105635 3.361302 4.281797 3.894189 4.948954 15 H 4.324121 2.136329 2.532803 3.470204 4.281795 16 H 3.957218 2.879618 3.879347 3.016088 4.117003 11 12 13 14 15 11 H 0.000000 12 C 2.879627 0.000000 13 C 3.016118 1.500903 0.000000 14 H 4.117030 2.162742 1.106150 0.000000 15 H 3.879348 1.084168 2.215277 2.408125 0.000000 16 H 2.790933 2.135046 1.111246 1.771335 2.824980 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): 4.6174268 4.6014117 2.5921864 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 146.5308806845 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000080 0.000000 -0.000246 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=895124. 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) = -0.175965301611E-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=9.31D-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 0.000001482 -0.000068620 0.000115744 2 1 -0.000008355 0.000016732 0.000080585 3 1 0.000052046 0.000013419 -0.000005031 4 6 0.000001498 0.000068607 0.000115754 5 1 0.000052032 -0.000013413 -0.000005026 6 1 -0.000008352 -0.000016728 0.000080568 7 6 0.000011173 0.000093017 0.000175599 8 1 -0.000055138 -0.000036440 0.000072229 9 6 0.000016474 0.000211397 -0.000190162 10 1 -0.000001799 -0.000219739 -0.000015088 11 1 -0.000015882 0.000075238 -0.000233872 12 6 0.000011166 -0.000092999 0.000175591 13 6 0.000016454 -0.000211390 -0.000190152 14 1 -0.000001799 0.000219732 -0.000015096 15 1 -0.000055129 0.000036434 0.000072219 16 1 -0.000015874 -0.000075247 -0.000233862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233872 RMS 0.000105534 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 = 0.228082878 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73298 # 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 -1.499207 -0.683577 -0.256284 2 1 0 -1.309327 -1.245731 -1.163098 3 1 0 -2.000381 -1.249698 0.519294 4 6 0 -1.499272 0.683581 -0.256202 5 1 0 -2.000286 1.249591 0.519549 6 1 0 -1.309515 1.245874 -1.162949 7 6 0 1.231962 0.711380 -0.278606 8 1 0 1.814456 1.220165 -1.046670 9 6 0 0.370332 1.415109 0.518517 10 1 0 0.244462 2.483827 0.408547 11 1 0 0.024305 1.036366 1.475597 12 6 0 1.231959 -0.711410 -0.278559 13 6 0 0.370252 -1.415084 0.518546 14 1 0 0.244509 -2.483836 0.408707 15 1 0 1.814498 -1.220247 -1.046553 16 1 0 0.024158 -1.036284 1.475584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083690 0.000000 3 H 1.083139 1.818795 0.000000 4 C 1.367158 2.140277 2.142446 0.000000 5 H 2.142461 3.087938 2.499290 1.083131 0.000000 6 H 2.140281 2.491605 3.087898 1.083683 1.818784 7 C 3.066869 3.327275 3.864002 2.731467 3.372558 8 H 3.902474 3.981485 4.806813 3.448703 4.123853 9 C 2.915472 3.567794 3.566719 2.151916 2.376389 10 H 3.676252 4.335197 4.357843 2.592948 2.564089 11 H 2.877274 3.734870 3.199994 2.333425 2.249102 12 C 2.731398 2.743364 3.372587 3.066940 3.863924 13 C 2.151823 2.382771 2.376395 2.915433 3.566504 14 H 2.593007 2.533354 2.564148 3.676330 4.357737 15 H 3.448649 3.126102 4.123839 3.902600 4.806802 16 H 2.333326 2.963899 2.249177 2.877126 3.199625 6 7 8 9 10 6 H 0.000000 7 C 2.743511 0.000000 8 H 3.126241 1.089992 0.000000 9 C 2.382825 1.368593 2.138529 0.000000 10 H 2.533174 2.142173 2.485836 1.081709 0.000000 11 H 2.963932 2.154363 3.098427 1.085902 1.811686 12 C 3.327491 1.422790 2.158768 2.428953 3.414206 13 C 3.567876 2.428960 3.388239 2.830193 3.902490 14 H 4.335415 3.414215 4.278140 3.902520 4.967663 15 H 3.981803 2.158766 2.440411 3.388238 4.278141 16 H 3.734807 2.755050 3.828641 2.654268 3.684872 11 12 13 14 15 11 H 0.000000 12 C 2.755034 0.000000 13 C 2.654286 1.368603 0.000000 14 H 3.684910 2.142168 1.081714 0.000000 15 H 3.828620 1.089992 2.138538 2.485821 0.000000 16 H 2.072649 2.154378 1.085906 1.811682 3.098441 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): 4.3833849 3.8275969 2.4374738 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 143.9262018018 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000876 0.000000 -0.002919 Rot= 0.999999 0.000000 0.001451 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111879945881 A.U. after 17 cycles NFock= 16 Conv=0.76D-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=5.83D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 -0.010448454 0.002402889 -0.004161182 2 1 0.000360317 -0.000021842 0.000291472 3 1 0.000457958 -0.000020862 0.000059089 4 6 -0.010434612 -0.002404926 -0.004155675 5 1 0.000448398 0.000019553 0.000057785 6 1 0.000364855 0.000022525 0.000290999 7 6 -0.000143602 0.002560171 0.000619044 8 1 -0.000232818 -0.000163390 -0.000292533 9 6 0.010072151 0.003807324 0.003818624 10 1 0.000427033 0.000214098 0.000282216 11 1 -0.000498391 -0.000063110 -0.000620480 12 6 -0.000148302 -0.002561886 0.000621627 13 6 0.010083921 -0.003805439 0.003823587 14 1 0.000420749 -0.000210586 0.000278793 15 1 -0.000232797 0.000162784 -0.000291992 16 1 -0.000496406 0.000062696 -0.000621376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448454 RMS 0.003361862 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 = 0.000024820 at pt 18 Maximum DWI gradient std dev = 0.034391558 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 -1.516534 -0.678548 -0.263161 2 1 0 -1.302661 -1.247806 -1.159919 3 1 0 -1.993791 -1.251783 0.521915 4 6 0 -1.516581 0.678551 -0.263071 5 1 0 -1.993794 1.251650 0.522126 6 1 0 -1.302786 1.247950 -1.159758 7 6 0 1.231398 0.716021 -0.277229 8 1 0 1.810684 1.217578 -1.052672 9 6 0 0.387483 1.421189 0.524241 10 1 0 0.253924 2.488606 0.414284 11 1 0 0.014055 1.034385 1.467332 12 6 0 1.231392 -0.716052 -0.277182 13 6 0 0.387416 -1.421162 0.524278 14 1 0 0.253886 -2.488592 0.414394 15 1 0 1.810719 -1.217666 -1.052558 16 1 0 0.013942 -1.034305 1.467329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083500 0.000000 3 H 1.082920 1.818308 0.000000 4 C 1.357098 2.135638 2.137784 0.000000 5 H 2.137783 3.090990 2.503433 1.082917 0.000000 6 H 2.135642 2.495756 3.090983 1.083500 1.818307 7 C 3.081582 3.325239 3.861700 2.748271 3.365669 8 H 3.910115 3.972724 4.801156 3.461895 4.117670 9 C 2.941798 3.580016 3.579839 2.190167 2.387306 10 H 3.691113 4.343023 4.365125 2.621030 2.567865 11 H 2.876012 3.720831 3.186193 2.337468 2.229815 12 C 2.748217 2.735583 3.365616 3.081635 3.861680 13 C 2.190105 2.392265 2.387225 2.941754 3.579678 14 H 2.621016 2.537883 2.567744 3.691112 4.364984 15 H 3.461850 3.115376 4.117576 3.910225 4.801195 16 H 2.337416 2.946432 2.229820 2.875876 3.185908 6 7 8 9 10 6 H 0.000000 7 C 2.735670 0.000000 8 H 3.115459 1.090158 0.000000 9 C 2.392252 1.360812 2.133920 0.000000 10 H 2.537751 2.139089 2.488167 1.081345 0.000000 11 H 2.946401 2.150993 3.100299 1.085580 1.811409 12 C 3.325402 1.432073 2.162380 2.433569 3.421023 13 C 3.580073 2.433571 3.387538 2.842351 3.913592 14 H 4.343147 3.421025 4.279205 3.913604 4.977198 15 H 3.972992 2.162381 2.435243 3.387544 4.279215 16 H 3.720759 2.754872 3.827489 2.656765 3.684752 11 12 13 14 15 11 H 0.000000 12 C 2.754862 0.000000 13 C 2.656777 1.360814 0.000000 14 H 3.684775 2.139087 1.081347 0.000000 15 H 3.827477 1.090158 2.133920 2.488158 0.000000 16 H 2.068691 2.150997 1.085581 1.811407 3.100300 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): 4.3606404 3.7814214 2.4150738 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 143.7318509131 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000352 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.109546960174 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=8.56D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 -0.016021348 0.003381854 -0.006362322 2 1 0.000378614 -0.000084949 0.000285382 3 1 0.000434923 -0.000088058 0.000080001 4 6 -0.016015741 -0.003382169 -0.006360778 5 1 0.000432987 0.000088476 0.000079844 6 1 0.000380033 0.000084674 0.000286129 7 6 -0.000037410 0.003473063 0.000855337 8 1 -0.000276515 -0.000218799 -0.000429915 9 6 0.015316728 0.005884938 0.005785770 10 1 0.000834446 0.000403134 0.000506038 11 1 -0.000633555 -0.000050691 -0.000722167 12 6 -0.000037462 -0.003472876 0.000854082 13 6 0.015320577 -0.005885412 0.005789143 14 1 0.000833103 -0.000402660 0.000505190 15 1 -0.000276781 0.000218795 -0.000430278 16 1 -0.000632600 0.000050680 -0.000721456 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021348 RMS 0.005110723 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 = 0.000017217 at pt 45 Maximum DWI gradient std dev = 0.020829011 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 -1.534257 -0.674717 -0.270181 2 1 0 -1.298655 -1.249593 -1.157664 3 1 0 -1.989955 -1.253590 0.523276 4 6 0 -1.534301 0.674720 -0.270089 5 1 0 -1.989971 1.253457 0.523481 6 1 0 -1.298766 1.249736 -1.157498 7 6 0 1.231379 0.719804 -0.276261 8 1 0 1.807673 1.215004 -1.058264 9 6 0 0.404443 1.427673 0.530473 10 1 0 0.266217 2.494236 0.421369 11 1 0 0.006203 1.033746 1.460065 12 6 0 1.231373 -0.719835 -0.276215 13 6 0 0.404380 -1.427647 0.530513 14 1 0 0.266167 -2.494219 0.421473 15 1 0 1.807705 -1.215092 -1.058154 16 1 0 0.006100 -1.033667 1.460067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082741 1.817545 0.000000 4 C 1.349437 2.132205 2.134345 0.000000 5 H 2.134345 3.093448 2.507047 1.082740 0.000000 6 H 2.132207 2.499329 3.093442 1.083335 1.817544 7 C 3.097332 3.325127 3.861416 2.766054 3.361766 8 H 3.919262 3.966534 4.797625 3.475905 4.114061 9 C 2.969789 3.594176 3.594770 2.228579 2.400754 10 H 3.709745 4.354127 4.375717 2.651531 2.576887 11 H 2.878474 3.710633 3.177126 2.344245 2.215891 12 C 2.766004 2.731050 3.361701 3.097381 3.861405 13 C 2.228526 2.404573 2.400664 2.969746 3.594619 14 H 2.651509 2.547830 2.576745 3.709733 4.375573 15 H 3.475862 3.108145 4.113955 3.919367 4.797671 16 H 2.344207 2.932836 2.215893 2.878344 3.176859 6 7 8 9 10 6 H 0.000000 7 C 2.731125 0.000000 8 H 3.108218 1.090352 0.000000 9 C 2.404544 1.354887 2.130344 0.000000 10 H 2.547700 2.137015 2.490348 1.081003 0.000000 11 H 2.932786 2.148125 3.101634 1.085318 1.810947 12 C 3.325278 1.439639 2.165024 2.438514 3.427594 13 C 3.594227 2.438515 3.387779 2.855320 3.925833 14 H 4.354235 3.427595 4.280677 3.925842 4.988455 15 H 3.966788 2.165025 2.430096 3.387785 4.280688 16 H 3.710560 2.755141 3.826771 2.661018 3.686822 11 12 13 14 15 11 H 0.000000 12 C 2.755133 0.000000 13 C 2.661027 1.354889 0.000000 14 H 3.686841 2.137014 1.081004 0.000000 15 H 3.826762 1.090352 2.130344 2.490341 0.000000 16 H 2.067413 2.148129 1.085319 1.810946 3.101634 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): 4.3352778 3.7317878 2.3908878 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 143.4982794659 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000093 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=895124. 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) = 0.106584010644 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=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-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=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 -0.018582886 0.002845589 -0.007355335 2 1 0.000178432 -0.000094456 0.000199719 3 1 0.000205101 -0.000099102 -0.000002024 4 6 -0.018578896 -0.002845326 -0.007353450 5 1 0.000204177 0.000099089 -0.000002471 6 1 0.000179485 0.000094404 0.000200058 7 6 0.000419791 0.003232587 0.000645884 8 1 -0.000229494 -0.000234399 -0.000447826 9 6 0.017284136 0.007002310 0.006924470 10 1 0.001226821 0.000539153 0.000697811 11 1 -0.000505298 0.000056265 -0.000664294 12 6 0.000419495 -0.003232637 0.000644866 13 6 0.017287387 -0.007002619 0.006927318 14 1 0.001226064 -0.000538958 0.000697397 15 1 -0.000229742 0.000234442 -0.000448180 16 1 -0.000504573 -0.000056342 -0.000663943 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582886 RMS 0.005837013 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 = 0.000010758 at pt 45 Maximum DWI gradient std dev = 0.011165524 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # 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 -1.552253 -0.671980 -0.277286 2 1 0 -1.297696 -1.251092 -1.156515 3 1 0 -1.989289 -1.255121 0.523242 4 6 0 -1.552294 0.671983 -0.277192 5 1 0 -1.989313 1.254987 0.523442 6 1 0 -1.297797 1.251235 -1.156346 7 6 0 1.231844 0.722800 -0.275643 8 1 0 1.805569 1.212515 -1.063268 9 6 0 0.421140 1.434416 0.537070 10 1 0 0.281724 2.500689 0.429857 11 1 0 0.001061 1.034629 1.454144 12 6 0 1.231838 -0.722831 -0.275598 13 6 0 0.421080 -1.434389 0.537113 14 1 0 0.281668 -2.500670 0.429957 15 1 0 1.805598 -1.212602 -1.063162 16 1 0 0.000966 -1.034550 1.454149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 H 1.082542 1.816562 0.000000 4 C 1.343963 2.129847 2.131992 0.000000 5 H 2.131992 3.095323 2.510108 1.082541 0.000000 6 H 2.129848 2.502327 3.095319 1.083150 1.816562 7 C 3.113939 3.327275 3.863430 2.784602 3.361193 8 H 3.929893 3.963371 4.796580 3.490749 4.113463 9 C 2.999060 3.610343 3.611643 2.266885 2.417161 10 H 3.732205 4.368868 4.390026 2.684717 2.591938 11 H 2.884987 3.704974 3.173488 2.354134 2.208247 12 C 2.784556 2.730131 3.361122 3.113984 3.863424 13 C 2.266839 2.419951 2.417066 2.999017 3.611499 14 H 2.684692 2.563734 2.591783 3.732185 4.389881 15 H 3.490707 3.104936 4.113350 3.929993 4.796630 16 H 2.354106 2.923864 2.208247 2.884860 3.173233 6 7 8 9 10 6 H 0.000000 7 C 2.730196 0.000000 8 H 3.105003 1.090565 0.000000 9 C 2.419909 1.350608 2.127666 0.000000 10 H 2.563603 2.135732 2.492171 1.080681 0.000000 11 H 2.923801 2.145747 3.102459 1.085044 1.810323 12 C 3.327417 1.445630 2.166830 2.443639 3.433870 13 C 3.610391 2.443640 3.388824 2.868805 3.939006 14 H 4.368966 3.433870 4.282492 3.939013 5.001359 15 H 3.963614 2.166831 2.425117 3.388830 4.282502 16 H 3.704901 2.755998 3.826654 2.667091 3.691330 11 12 13 14 15 11 H 0.000000 12 C 2.755991 0.000000 13 C 2.667098 1.350609 0.000000 14 H 3.691346 2.135730 1.080681 0.000000 15 H 3.826647 1.090565 2.127665 2.492165 0.000000 16 H 2.069179 2.145750 1.085045 1.810323 3.102459 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): 4.3079266 3.6792801 2.3652312 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 143.2280090037 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.103401604977 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-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=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 -0.019261117 0.002089564 -0.007594814 2 1 -0.000077988 -0.000087313 0.000088149 3 1 -0.000077635 -0.000093492 -0.000105319 4 6 -0.019258072 -0.002089214 -0.007593287 5 1 -0.000078183 0.000093513 -0.000105558 6 1 -0.000077229 0.000087291 0.000088418 7 6 0.000807524 0.002655160 0.000423729 8 1 -0.000154934 -0.000227680 -0.000407629 9 6 0.017516941 0.007287126 0.007295159 10 1 0.001538780 0.000615790 0.000828096 11 1 -0.000294305 0.000181020 -0.000528756 12 6 0.000807233 -0.002655232 0.000422755 13 6 0.017519554 -0.007287507 0.007297594 14 1 0.001538367 -0.000615691 0.000827930 15 1 -0.000155165 0.000227740 -0.000407962 16 1 -0.000293773 -0.000181075 -0.000528503 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261117 RMS 0.005979825 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 = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007660619 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # 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 -1.570365 -0.670033 -0.284405 2 1 0 -1.299609 -1.252341 -1.156427 3 1 0 -1.991619 -1.256416 0.521920 4 6 0 -1.570403 0.670036 -0.284311 5 1 0 -1.991648 1.256282 0.522118 6 1 0 -1.299703 1.252485 -1.156256 7 6 0 1.232661 0.725160 -0.275246 8 1 0 1.804291 1.210122 -1.067643 9 6 0 0.437562 1.441195 0.543831 10 1 0 0.300230 2.507738 0.439500 11 1 0 -0.001563 1.036945 1.449625 12 6 0 1.232655 -0.725191 -0.275202 13 6 0 0.437504 -1.441169 0.543877 14 1 0 0.300171 -2.507718 0.439600 15 1 0 1.804318 -1.210209 -1.067541 16 1 0 -0.001653 -1.036867 1.449632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082965 0.000000 3 H 1.082341 1.815418 0.000000 4 C 1.340069 2.128251 2.130411 0.000000 5 H 2.130411 3.096712 2.512699 1.082340 0.000000 6 H 2.128252 2.504826 3.096709 1.082965 1.815417 7 C 3.131071 3.331574 3.867571 2.803621 3.363636 8 H 3.941668 3.963056 4.797860 3.506261 4.115656 9 C 3.029031 3.628193 3.630221 2.304870 2.436335 10 H 3.757844 4.386875 4.407746 2.720353 2.612599 11 H 2.895129 3.703682 3.174975 2.366941 2.206539 12 C 2.803577 2.732546 3.363561 3.131114 3.867568 13 C 2.304830 2.438083 2.436238 3.028988 3.630082 14 H 2.720327 2.585067 2.612439 3.757821 4.407601 15 H 3.506220 3.105486 4.115539 3.941765 4.797911 16 H 2.366920 2.919360 2.206539 2.895004 3.174728 6 7 8 9 10 6 H 0.000000 7 C 2.732603 0.000000 8 H 3.105548 1.090799 0.000000 9 C 2.438032 1.347507 2.125604 0.000000 10 H 2.584934 2.134918 2.493489 1.080398 0.000000 11 H 2.919287 2.143758 3.102860 1.084763 1.809603 12 C 3.331710 1.450351 2.167988 2.448717 3.439774 13 C 3.628238 2.448718 3.390347 2.882364 3.952671 14 H 4.386967 3.439774 4.284449 3.952677 5.015457 15 H 3.963291 2.167989 2.420331 3.390352 4.284458 16 H 3.703609 2.757440 3.827149 2.674729 3.698071 11 12 13 14 15 11 H 0.000000 12 C 2.757434 0.000000 13 C 2.674735 1.347508 0.000000 14 H 3.698085 2.134917 1.080399 0.000000 15 H 3.827144 1.090799 2.125604 2.493484 0.000000 16 H 2.073812 2.143760 1.084763 1.809604 3.102860 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): 4.2797755 3.6249862 2.3386991 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 142.9310661519 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000422 0.000000 -0.000025 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=895124. 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) = 0.100221384188 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-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=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-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 -0.018871866 0.001448338 -0.007405183 2 1 -0.000309623 -0.000074318 -0.000014542 3 1 -0.000331040 -0.000081890 -0.000196689 4 6 -0.018869517 -0.001447963 -0.007403923 5 1 -0.000331394 0.000081905 -0.000196825 6 1 -0.000309051 0.000074319 -0.000014316 7 6 0.001063858 0.002058382 0.000277015 8 1 -0.000082317 -0.000211475 -0.000345447 9 6 0.016866079 0.007043178 0.007166124 10 1 0.001750930 0.000639093 0.000895723 11 1 -0.000088199 0.000289145 -0.000378195 12 6 0.001063560 -0.002058466 0.000276125 13 6 0.016868201 -0.007043555 0.007168186 14 1 0.001750704 -0.000639043 0.000895696 15 1 -0.000082526 0.000211536 -0.000345746 16 1 -0.000087801 -0.000289185 -0.000378006 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871866 RMS 0.005805486 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= -0.0001521071 Current lowest Hessian eigenvalue = 0.0000210458 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493725 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # 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 -1.588499 -0.668634 -0.291495 2 1 0 -1.304055 -1.253381 -1.157289 3 1 0 -1.996623 -1.257518 0.519486 4 6 0 -1.588535 0.668638 -0.291399 5 1 0 -1.996655 1.257384 0.519682 6 1 0 -1.304142 1.253525 -1.157115 7 6 0 1.233736 0.727020 -0.274967 8 1 0 1.803730 1.207822 -1.071414 9 6 0 0.453722 1.447857 0.550620 10 1 0 0.321374 2.515151 0.450014 11 1 0 -0.001997 1.040527 1.446435 12 6 0 1.233729 -0.727051 -0.274924 13 6 0 0.453665 -1.447832 0.550667 14 1 0 0.321313 -2.515130 0.450114 15 1 0 1.803754 -1.207908 -1.071316 16 1 0 -0.002083 -1.040450 1.446443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082791 0.000000 3 H 1.082145 1.814177 0.000000 4 C 1.337273 2.127170 2.129353 0.000000 5 H 2.129353 3.097719 2.514902 1.082144 0.000000 6 H 2.127170 2.506905 3.097717 1.082791 1.814177 7 C 3.148513 3.337793 3.873598 2.822922 3.368705 8 H 3.954312 3.965251 4.801202 3.522301 4.120312 9 C 3.059307 3.647385 3.650234 2.342432 2.457963 10 H 3.786019 4.407638 4.428427 2.758089 2.638198 11 H 2.908371 3.706311 3.181002 2.382324 2.210103 12 C 2.822881 2.737871 3.368628 3.148554 3.873598 13 C 2.342396 2.458557 2.457865 3.059265 3.650099 14 H 2.758063 2.611049 2.638035 3.785993 4.428282 15 H 3.522261 3.109330 4.120191 3.954405 4.801255 16 H 2.382308 2.918885 2.210103 2.908248 3.180761 6 7 8 9 10 6 H 0.000000 7 C 2.737922 0.000000 8 H 3.109389 1.091051 0.000000 9 C 2.458497 1.345222 2.123943 0.000000 10 H 2.610913 2.134341 2.494239 1.080163 0.000000 11 H 2.918805 2.142089 3.102934 1.084473 1.808850 12 C 3.337923 1.454072 2.168648 2.453602 3.445258 13 C 3.647428 2.453602 3.392097 2.895689 3.966468 14 H 4.407726 3.445257 4.286372 3.966472 5.030281 15 H 3.965480 2.168649 2.415730 3.392101 4.286381 16 H 3.706237 2.759430 3.828224 2.683641 3.706723 11 12 13 14 15 11 H 0.000000 12 C 2.759425 0.000000 13 C 2.683647 1.345223 0.000000 14 H 3.706735 2.134340 1.080164 0.000000 15 H 3.828220 1.091051 2.123942 2.494235 0.000000 16 H 2.080977 2.142091 1.084473 1.808850 3.102934 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): 4.2516918 3.5697309 2.3117290 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 142.6160226951 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000435 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=895124. 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) = 0.971609184483E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-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=4.14D-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 -0.017911292 0.000985812 -0.006985151 2 1 -0.000484362 -0.000060627 -0.000095030 3 1 -0.000524446 -0.000069315 -0.000262829 4 6 -0.017909484 -0.000985455 -0.006984121 5 1 -0.000524691 0.000069320 -0.000262902 6 1 -0.000483922 0.000060643 -0.000094834 7 6 0.001210012 0.001550610 0.000206253 8 1 -0.000023112 -0.000192158 -0.000281164 9 6 0.015790043 0.006506046 0.006750272 10 1 0.001863979 0.000621155 0.000909458 11 1 0.000077469 0.000366977 -0.000242822 12 6 0.001209711 -0.001550694 0.000205462 13 6 0.015791762 -0.006506389 0.006751999 14 1 0.001863860 -0.000621131 0.000909507 15 1 -0.000023299 0.000192214 -0.000281423 16 1 0.000077771 -0.000367007 -0.000242674 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911292 RMS 0.005466985 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119761 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # 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 -1.606614 -0.667611 -0.298528 2 1 0 -1.310626 -1.254247 -1.158960 3 1 0 -2.003923 -1.258460 0.516137 4 6 0 -1.606648 0.667615 -0.298431 5 1 0 -2.003958 1.258326 0.516333 6 1 0 -1.310708 1.254391 -1.158785 7 6 0 1.235013 0.728489 -0.274737 8 1 0 1.803764 1.205602 -1.074645 9 6 0 0.469643 1.454307 0.557351 10 1 0 0.344714 2.522710 0.461113 11 1 0 -0.000606 1.045168 1.444430 12 6 0 1.235006 -0.728521 -0.274695 13 6 0 0.469588 -1.454282 0.557400 14 1 0 0.344652 -2.522689 0.461214 15 1 0 1.803786 -1.205687 -1.074550 16 1 0 -0.000689 -1.045092 1.444441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082633 0.000000 3 H 1.081960 1.812907 0.000000 4 C 1.335226 2.126427 2.128642 0.000000 5 H 2.128641 3.098441 2.516787 1.081959 0.000000 6 H 2.126427 2.508637 3.098440 1.082633 1.812906 7 C 3.166150 3.345649 3.881257 2.842412 3.376011 8 H 3.967614 3.969558 4.806316 3.538764 4.127074 9 C 3.089646 3.667608 3.671422 2.379545 2.481691 10 H 3.816134 4.430597 4.451558 2.797517 2.667953 11 H 2.924172 3.712291 3.190880 2.399893 2.218157 12 C 2.842372 2.745642 3.375931 3.166189 3.881259 13 C 2.379513 2.480941 2.481594 3.089604 3.671289 14 H 2.797492 2.640806 2.667788 3.816107 4.451414 15 H 3.538724 3.115934 4.126950 3.967705 4.806369 16 H 2.399881 2.921879 2.218157 2.924051 3.190643 6 7 8 9 10 6 H 0.000000 7 C 2.745689 0.000000 8 H 3.115991 1.091315 0.000000 9 C 2.480875 1.343493 2.122533 0.000000 10 H 2.640668 2.133855 2.494425 1.079978 0.000000 11 H 2.921792 2.140695 3.102778 1.084176 1.808117 12 C 3.345775 1.457010 2.168926 2.458215 3.450295 13 C 3.667650 2.458215 3.393904 2.908590 3.980117 14 H 4.430682 3.450294 4.288127 3.980121 5.045399 15 H 3.969780 2.168927 2.411290 3.393908 4.288135 16 H 3.712217 2.761905 3.829813 2.693536 3.716913 11 12 13 14 15 11 H 0.000000 12 C 2.761901 0.000000 13 C 2.693540 1.343494 0.000000 14 H 3.716924 2.133854 1.079979 0.000000 15 H 3.829810 1.091314 2.122532 2.494421 0.000000 16 H 2.090260 2.140697 1.084176 1.808117 3.102778 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): 4.2242540 3.5140886 2.2846163 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 142.2895385047 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.942823038428E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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= 30 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 -0.016670486 0.000670093 -0.006452716 2 1 -0.000598324 -0.000048115 -0.000151110 3 1 -0.000654975 -0.000057441 -0.000302672 4 6 -0.016669113 -0.000669775 -0.006451883 5 1 -0.000655156 0.000057441 -0.000302707 6 1 -0.000597978 0.000048140 -0.000150940 7 6 0.001285669 0.001149310 0.000186656 8 1 0.000020321 -0.000172573 -0.000224000 9 6 0.014529811 0.005835453 0.006194343 10 1 0.001890173 0.000574867 0.000882201 11 1 0.000196490 0.000412936 -0.000133553 12 6 0.001285381 -0.001149391 0.000185967 13 6 0.014531193 -0.005835748 0.006195777 14 1 0.001890118 -0.000574861 0.000882286 15 1 0.000020156 0.000172621 -0.000224220 16 1 0.000196719 -0.000412957 -0.000133429 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670486 RMS 0.005051550 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003253066 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # 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 -1.624703 -0.666844 -0.305494 2 1 0 -1.318933 -1.254968 -1.161301 3 1 0 -2.013168 -1.259269 0.512060 4 6 0 -1.624736 0.666849 -0.305396 5 1 0 -2.013205 1.259135 0.512256 6 1 0 -1.319011 1.255113 -1.161124 7 6 0 1.236469 0.729653 -0.274509 8 1 0 1.804281 1.203450 -1.077420 9 6 0 0.485357 1.460491 0.563982 10 1 0 0.369787 2.530229 0.472546 11 1 0 0.002284 1.050655 1.443448 12 6 0 1.236462 -0.729684 -0.274467 13 6 0 0.485303 -1.460466 0.564033 14 1 0 0.369724 -2.530208 0.472648 15 1 0 1.804301 -1.203535 -1.077328 16 1 0 0.002204 -1.050578 1.443460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082493 0.000000 3 H 1.081789 1.811662 0.000000 4 C 1.333694 2.125905 2.128156 0.000000 5 H 2.128155 3.098955 2.518405 1.081788 0.000000 6 H 2.125905 2.510082 3.098954 1.082493 1.811662 7 C 3.183940 3.354878 3.890327 2.862061 3.385223 8 H 3.981433 3.975591 4.812936 3.555576 4.135622 9 C 3.119920 3.688602 3.693565 2.416233 2.507196 10 H 3.847677 4.455216 4.476643 2.838221 2.701094 11 H 2.942055 3.721052 3.203948 2.419289 2.229973 12 C 2.862023 2.755438 3.385141 3.183978 3.890331 13 C 2.416204 2.504850 2.507098 3.119879 3.693435 14 H 2.838199 2.673498 2.700929 3.847649 4.476499 15 H 3.555536 3.124786 4.135497 3.981521 4.812990 16 H 2.419281 2.927791 2.229974 2.941936 3.203715 6 7 8 9 10 6 H 0.000000 7 C 2.755481 0.000000 8 H 3.124841 1.091586 0.000000 9 C 2.504779 1.342148 2.121281 0.000000 10 H 2.673357 2.133378 2.494095 1.079841 0.000000 11 H 2.927699 2.139540 3.102470 1.083875 1.807443 12 C 3.355000 1.459337 2.168908 2.462524 3.454879 13 C 3.688643 2.462524 3.395662 2.920958 3.993415 14 H 4.455300 3.454879 4.289624 3.993419 5.060437 15 H 3.975809 2.168909 2.406985 3.395666 4.289631 16 H 3.720978 2.764787 3.831835 2.704142 3.728267 11 12 13 14 15 11 H 0.000000 12 C 2.764785 0.000000 13 C 2.704147 1.342149 0.000000 14 H 3.728276 2.133378 1.079841 0.000000 15 H 3.831833 1.091586 2.121281 2.494093 0.000000 16 H 2.101233 2.139541 1.083875 1.807443 3.102470 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): 4.1978142 3.4584211 2.2575409 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 141.9563643539 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.916167700335E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=2.74D-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=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-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 -0.015316346 0.000457512 -0.005876341 2 1 -0.000660077 -0.000037337 -0.000185578 3 1 -0.000731580 -0.000046669 -0.000320530 4 6 -0.015315321 -0.000457236 -0.005875671 5 1 -0.000731722 0.000046664 -0.000320545 6 1 -0.000659803 0.000037367 -0.000185429 7 6 0.001322403 0.000843301 0.000195642 8 1 0.000049483 -0.000153778 -0.000176962 9 6 0.013213505 0.005127094 0.005587115 10 1 0.001846360 0.000511604 0.000826799 11 1 0.000275250 0.000430880 -0.000050854 12 6 0.001322134 -0.000843374 0.000195059 13 6 0.013214604 -0.005127341 0.005588295 14 1 0.001846341 -0.000511606 0.000826898 15 1 0.000049340 0.000153818 -0.000177147 16 1 0.000275429 -0.000430897 -0.000050750 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316346 RMS 0.004608501 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727656 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # 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 -1.642783 -0.666258 -0.312389 2 1 0 -1.328644 -1.255570 -1.164185 3 1 0 -2.024065 -1.259962 0.507410 4 6 0 -1.642814 0.666263 -0.312291 5 1 0 -2.024104 1.259827 0.507606 6 1 0 -1.328719 1.255715 -1.164005 7 6 0 1.238106 0.730577 -0.274251 8 1 0 1.805182 1.201357 -1.079828 9 6 0 0.500893 1.466380 0.570493 10 1 0 0.396139 2.537555 0.484099 11 1 0 0.006419 1.056782 1.443338 12 6 0 1.238098 -0.730608 -0.274210 13 6 0 0.500841 -1.466355 0.570545 14 1 0 0.396076 -2.537534 0.484202 15 1 0 1.805201 -1.201441 -1.079737 16 1 0 0.006342 -1.056706 1.443351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082371 0.000000 3 H 1.081634 1.810486 0.000000 4 C 1.332522 2.125528 2.127817 0.000000 5 H 2.127817 3.099318 2.519789 1.081633 0.000000 6 H 2.125528 2.511286 3.099317 1.082371 1.810486 7 C 3.201893 3.365258 3.900640 2.881888 3.396088 8 H 3.995674 3.983023 4.820845 3.572691 4.145696 9 C 3.150075 3.710165 3.716494 2.452545 2.534212 10 H 3.880208 4.481017 4.503228 2.879809 2.736917 11 H 2.961641 3.732097 3.219647 2.440228 2.244960 12 C 2.881852 2.766912 3.396005 3.201929 3.900644 13 C 2.452519 2.529966 2.534114 3.150035 3.716366 14 H 2.879788 2.708370 2.736752 3.880179 4.503084 15 H 3.572651 3.135449 4.145569 3.995760 4.820900 16 H 2.440223 2.936150 2.244961 2.961523 3.219418 6 7 8 9 10 6 H 0.000000 7 C 2.766951 0.000000 8 H 3.135503 1.091863 0.000000 9 C 2.529890 1.341074 2.120134 0.000000 10 H 2.708227 2.132879 2.493330 1.079747 0.000000 11 H 2.936053 2.138592 3.102067 1.083575 1.806851 12 C 3.365377 1.461185 2.168662 2.466526 3.459019 13 C 3.710205 2.466526 3.397311 2.932735 4.006212 14 H 4.481099 3.459019 4.290813 4.006215 5.075089 15 H 3.983236 2.168663 2.402798 3.397315 4.290819 16 H 3.732022 2.767992 3.834202 2.715221 3.740430 11 12 13 14 15 11 H 0.000000 12 C 2.767990 0.000000 13 C 2.715225 1.341075 0.000000 14 H 3.740439 2.132878 1.079747 0.000000 15 H 3.834201 1.091863 2.120133 2.493328 0.000000 16 H 2.113488 2.138593 1.083575 1.806851 3.102067 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): 4.1725761 3.4029366 2.2306024 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 141.6197304580 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.891775403298E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0042 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=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-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=2.35D-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 -0.013943183 0.000313794 -0.005295132 2 1 -0.000681707 -0.000028372 -0.000202852 3 1 -0.000766367 -0.000037086 -0.000322000 4 6 -0.013942434 -0.000313560 -0.005294592 5 1 -0.000766483 0.000037078 -0.000322003 6 1 -0.000681490 0.000028402 -0.000202723 7 6 0.001340351 0.000614810 0.000217894 8 1 0.000067143 -0.000136051 -0.000139980 9 6 0.011909512 0.004433247 0.004978100 10 1 0.001749924 0.000440369 0.000754096 11 1 0.000323581 0.000426391 0.000009281 12 6 0.001340109 -0.000614875 0.000217412 13 6 0.011910379 -0.004433449 0.004979067 14 1 0.001749924 -0.000440375 0.000754193 15 1 0.000067021 0.000136082 -0.000140131 16 1 0.000323720 -0.000426405 0.000009371 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943183 RMS 0.004165325 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442703 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # 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 -1.660879 -0.665801 -0.319216 2 1 0 -1.339491 -1.256071 -1.167502 3 1 0 -2.036386 -1.260548 0.502309 4 6 0 -1.660910 0.665807 -0.319117 5 1 0 -2.036427 1.260413 0.502504 6 1 0 -1.339562 1.256217 -1.167321 7 6 0 1.239939 0.731311 -0.273943 8 1 0 1.806387 1.199318 -1.081950 9 6 0 0.516278 1.471957 0.576876 10 1 0 0.423340 2.544563 0.495597 11 1 0 0.011629 1.063361 1.443982 12 6 0 1.239931 -0.731342 -0.273902 13 6 0 0.516227 -1.471932 0.576929 14 1 0 0.423277 -2.544542 0.495702 15 1 0 1.806404 -1.199402 -1.081862 16 1 0 0.011554 -1.063284 1.443996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082266 0.000000 3 H 1.081495 1.809406 0.000000 4 C 1.331608 2.125249 2.127572 0.000000 5 H 2.127572 3.099570 2.520961 1.081494 0.000000 6 H 2.125249 2.512288 3.099570 1.082266 1.809406 7 C 3.220050 3.376625 3.912081 2.901940 3.408429 8 H 4.010284 3.991592 4.829878 3.590084 4.157096 9 C 3.180095 3.732140 3.740085 2.488540 2.562535 10 H 3.913353 4.507582 4.530913 2.921915 2.774805 11 H 2.982642 3.745015 3.237540 2.462510 2.262685 12 C 2.901905 2.779798 3.408345 3.220085 3.912086 13 C 2.488517 2.556037 2.562437 3.180055 3.739959 14 H 2.921895 2.744769 2.774641 3.913324 4.530770 15 H 3.590044 3.147570 4.156967 4.010368 4.829933 16 H 2.462507 2.946593 2.262685 2.982525 3.237314 6 7 8 9 10 6 H 0.000000 7 C 2.779834 0.000000 8 H 3.147622 1.092140 0.000000 9 C 2.555956 1.340199 2.119061 0.000000 10 H 2.744623 2.132348 2.492219 1.079689 0.000000 11 H 2.946492 2.137818 3.101608 1.083279 1.806351 12 C 3.376740 1.462653 2.168240 2.470227 3.462731 13 C 3.732179 2.470227 3.398820 2.943889 4.018393 14 H 4.507663 3.462731 4.291675 4.018396 5.089106 15 H 3.991801 2.168241 2.398720 3.398822 4.291680 16 H 3.744940 2.771429 3.836822 2.726553 3.753078 11 12 13 14 15 11 H 0.000000 12 C 2.771427 0.000000 13 C 2.726556 1.340200 0.000000 14 H 3.753086 2.132348 1.079690 0.000000 15 H 3.836821 1.092140 2.119060 2.492218 0.000000 16 H 2.126645 2.137819 1.083279 1.806351 3.101608 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): 4.1486566 3.3477399 2.2038497 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 141.2817658068 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.869668055970E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=4.42D-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=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-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 -0.012603542 0.000215615 -0.004731005 2 1 -0.000674667 -0.000021112 -0.000207271 3 1 -0.000770587 -0.000028745 -0.000312221 4 6 -0.012603008 -0.000215419 -0.004730569 5 1 -0.000770683 0.000028735 -0.000312218 6 1 -0.000674496 0.000021142 -0.000207159 7 6 0.001350842 0.000446602 0.000243993 8 1 0.000076124 -0.000119365 -0.000111687 9 6 0.010654002 0.003779649 0.004393339 10 1 0.001616741 0.000367869 0.000672435 11 1 0.000350541 0.000405091 0.000051920 12 6 0.001350629 -0.000446658 0.000243606 13 6 0.010654678 -0.003779813 0.004394128 14 1 0.001616751 -0.000367876 0.000672524 15 1 0.000076022 0.000119389 -0.000111810 16 1 0.000350651 -0.000405104 0.000051998 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603542 RMS 0.003737051 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 = 0.002327057 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # 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 -1.679029 -0.665439 -0.325977 2 1 0 -1.351268 -1.256488 -1.171162 3 1 0 -2.049965 -1.261037 0.496845 4 6 0 -1.679059 0.665445 -0.325877 5 1 0 -2.050008 1.260902 0.497040 6 1 0 -1.351337 1.256635 -1.170979 7 6 0 1.242001 0.731896 -0.273569 8 1 0 1.807830 1.197336 -1.083862 9 6 0 0.531532 1.477207 0.583131 10 1 0 0.450983 2.551158 0.506894 11 1 0 0.017815 1.070211 1.445292 12 6 0 1.241992 -0.731927 -0.273529 13 6 0 0.531482 -1.477184 0.583185 14 1 0 0.450920 -2.551137 0.507001 15 1 0 1.807844 -1.197420 -1.083776 16 1 0 0.017741 -1.070135 1.445308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082175 0.000000 3 H 1.081372 1.808437 0.000000 4 C 1.330884 2.125036 2.127387 0.000000 5 H 2.127386 3.099740 2.521939 1.081372 0.000000 6 H 2.125036 2.513123 3.099740 1.082176 1.808437 7 C 3.238473 3.388862 3.924584 2.922284 3.422135 8 H 4.025233 4.001097 4.839919 3.607747 4.169676 9 C 3.209983 3.754407 3.764247 2.524276 2.592016 10 H 3.946786 4.534551 4.559350 2.964203 2.814216 11 H 3.004855 3.759488 3.257297 2.486012 2.282857 12 C 2.922248 2.793906 3.422049 3.238507 3.924590 13 C 2.524254 2.582864 2.591919 3.209944 3.764123 14 H 2.964185 2.782127 2.814052 3.946758 4.559209 15 H 3.607707 3.160873 4.169545 4.025316 4.839974 16 H 2.486012 2.958856 2.282857 3.004740 3.257074 6 7 8 9 10 6 H 0.000000 7 C 2.793939 0.000000 8 H 3.160924 1.092415 0.000000 9 C 2.582780 1.339474 2.118048 0.000000 10 H 2.781979 2.131795 2.490858 1.079662 0.000000 11 H 2.958751 2.137188 3.101118 1.082993 1.805942 12 C 3.388975 1.463823 2.167688 2.473640 3.466036 13 C 3.754445 2.473640 3.400171 2.954391 4.029868 14 H 4.534631 3.466036 4.292214 4.029870 5.102295 15 H 4.001302 2.167688 2.394756 3.400174 4.292219 16 H 3.759414 2.775007 3.839602 2.737935 3.765911 11 12 13 14 15 11 H 0.000000 12 C 2.775007 0.000000 13 C 2.737938 1.339474 0.000000 14 H 3.765918 2.131795 1.079662 0.000000 15 H 3.839602 1.092415 2.118048 2.490857 0.000000 16 H 2.140347 2.137189 1.082993 1.805943 3.101118 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): 4.1261282 3.2928707 2.1773019 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 140.9438528316 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.849797660428E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=2.40D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 -0.011326101 0.000147814 -0.004195845 2 1 -0.000648240 -0.000015385 -0.000202541 3 1 -0.000753292 -0.000021673 -0.000295253 4 6 -0.011325734 -0.000147651 -0.004195490 5 1 -0.000753374 0.000021661 -0.000295247 6 1 -0.000648107 0.000015414 -0.000202446 7 6 0.001359135 0.000324090 0.000268405 8 1 0.000078980 -0.000103603 -0.000090419 9 6 0.009465693 0.003177200 0.003845712 10 1 0.001460469 0.000298754 0.000587890 11 1 0.000362969 0.000371912 0.000081630 12 6 0.001358954 -0.000324138 0.000268102 13 6 0.009466215 -0.003177332 0.003846353 14 1 0.001460482 -0.000298761 0.000587967 15 1 0.000078897 0.000103621 -0.000090517 16 1 0.000363055 -0.000371923 0.000081698 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326101 RMS 0.003331688 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 = 0.002320797 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # 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 -1.697267 -0.665148 -0.332676 2 1 0 -1.363821 -1.256835 -1.175087 3 1 0 -2.064683 -1.261436 0.491086 4 6 0 -1.697296 0.665154 -0.332575 5 1 0 -2.064727 1.261301 0.491281 6 1 0 -1.363887 1.256982 -1.174903 7 6 0 1.244332 0.732362 -0.273120 8 1 0 1.809458 1.195420 -1.085629 9 6 0 0.546668 1.482116 0.589258 10 1 0 0.478685 2.557264 0.517871 11 1 0 0.024934 1.077164 1.447215 12 6 0 1.244323 -0.732394 -0.273080 13 6 0 0.546618 -1.482092 0.589313 14 1 0 0.478622 -2.557243 0.517979 15 1 0 1.809472 -1.195503 -1.085545 16 1 0 0.024861 -1.077089 1.447232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081266 1.807585 0.000000 4 C 1.330302 2.124870 2.127237 0.000000 5 H 2.127237 3.099848 2.522736 1.081265 0.000000 6 H 2.124870 2.513817 3.099848 1.082099 1.807585 7 C 3.257236 3.401898 3.938124 2.942997 3.437144 8 H 4.040516 4.011390 4.850890 3.625686 4.183336 9 C 3.239745 3.776868 3.788914 2.559800 2.622545 10 H 3.980218 4.561610 4.588236 3.006365 2.854676 11 H 3.028141 3.775270 3.278678 2.510673 2.305298 12 C 2.942962 2.809105 3.437057 3.257269 3.938132 13 C 2.559781 2.610292 2.622448 3.239706 3.788791 14 H 3.006348 2.819953 2.854513 3.980190 4.588095 15 H 3.625645 3.175148 4.183203 4.040597 4.850946 16 H 2.510675 2.972760 2.305297 3.028027 3.278458 6 7 8 9 10 6 H 0.000000 7 C 2.809136 0.000000 8 H 3.175198 1.092685 0.000000 9 C 2.610205 1.338866 2.117093 0.000000 10 H 2.819803 2.131232 2.489335 1.079658 0.000000 11 H 2.972652 2.136673 3.100615 1.082720 1.805621 12 C 3.402008 1.464756 2.167043 2.476773 3.468956 13 C 3.776905 2.476772 3.401362 2.964208 4.040559 14 H 4.561689 3.468955 4.292454 4.040561 5.114507 15 H 4.011592 2.167044 2.390922 3.401364 4.292458 16 H 3.775195 2.778638 3.842455 2.749169 3.778649 11 12 13 14 15 11 H 0.000000 12 C 2.778638 0.000000 13 C 2.749171 1.338866 0.000000 14 H 3.778655 2.131232 1.079658 0.000000 15 H 3.842455 1.092685 2.117092 2.489335 0.000000 16 H 2.154253 2.136674 1.082720 1.805621 3.100615 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): 4.1050463 3.2383312 2.1509631 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 140.6069018623 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.832071023792E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 -0.010125827 0.000100588 -0.003695783 2 1 -0.000609425 -0.000010973 -0.000191585 3 1 -0.000721300 -0.000015858 -0.000274044 4 6 -0.010125588 -0.000100453 -0.003695490 5 1 -0.000721369 0.000015846 -0.000274036 6 1 -0.000609323 0.000011000 -0.000191504 7 6 0.001366821 0.000235397 0.000287786 8 1 0.000077731 -0.000088672 -0.000074502 9 6 0.008353915 0.002629435 0.003341126 10 1 0.001292401 0.000236006 0.000504792 11 1 0.000365415 0.000330941 0.000101851 12 6 0.001366671 -0.000235440 0.000287556 13 6 0.008354316 -0.002629539 0.003341646 14 1 0.001292414 -0.000236012 0.000504855 15 1 0.000077664 0.000088685 -0.000074579 16 1 0.000365483 -0.000330952 0.000101911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125827 RMS 0.002953331 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 = 0.002372560 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13500 # 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 -1.715630 -0.664912 -0.339313 2 1 0 -1.377028 -1.257124 -1.179212 3 1 0 -2.080455 -1.261752 0.485080 4 6 0 -1.715659 0.664918 -0.339212 5 1 0 -2.080500 1.261617 0.485275 6 1 0 -1.377093 1.257272 -1.179025 7 6 0 1.246982 0.732734 -0.272587 8 1 0 1.811237 1.193583 -1.087305 9 6 0 0.561688 1.486659 0.595257 10 1 0 0.506088 2.562824 0.528426 11 1 0 0.032977 1.084052 1.449717 12 6 0 1.246973 -0.732766 -0.272548 13 6 0 0.561639 -1.486635 0.595313 14 1 0 0.506026 -2.562804 0.528536 15 1 0 1.811249 -1.193666 -1.087223 16 1 0 0.032906 -1.083976 1.449734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081175 1.806847 0.000000 4 C 1.329831 2.124739 2.127109 0.000000 5 H 2.127109 3.099911 2.523369 1.081174 0.000000 6 H 2.124739 2.514396 3.099911 1.082033 1.806847 7 C 3.276421 3.415689 3.952704 2.964166 3.453434 8 H 4.056141 4.022368 4.862749 3.643916 4.198006 9 C 3.269382 3.799435 3.814030 2.595150 2.654034 10 H 4.013388 4.588481 4.617301 3.048115 2.895762 11 H 3.052397 3.792161 3.301502 2.536468 2.329906 12 C 2.964132 2.825309 3.453346 3.276454 3.952712 13 C 2.595132 2.638190 2.653937 3.269344 3.813909 14 H 3.048099 2.857813 2.895601 4.013360 4.617161 15 H 3.643874 3.190235 4.197871 4.056221 4.862805 16 H 2.536471 2.988186 2.329905 3.052285 3.301284 6 7 8 9 10 6 H 0.000000 7 C 2.825339 0.000000 8 H 3.190284 1.092946 0.000000 9 C 2.638100 1.338352 2.116195 0.000000 10 H 2.857661 2.130675 2.487735 1.079671 0.000000 11 H 2.988074 2.136250 3.100110 1.082464 1.805375 12 C 3.415797 1.465499 2.166343 2.479626 3.471510 13 C 3.799472 2.479626 3.402392 2.973294 4.050393 14 H 4.588559 3.471510 4.292430 4.050395 5.125628 15 H 4.022567 2.166343 2.387248 3.402393 4.292433 16 H 3.792086 2.782231 3.845296 2.760056 3.791024 11 12 13 14 15 11 H 0.000000 12 C 2.782231 0.000000 13 C 2.760058 1.338352 0.000000 14 H 3.791029 2.130675 1.079671 0.000000 15 H 3.845297 1.092946 2.116195 2.487734 0.000000 16 H 2.168028 2.136250 1.082464 1.805375 3.100110 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): 4.0854651 3.1841057 2.1248322 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 140.2715555664 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000335 0.000000 0.000045 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=895124. 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) = 0.816365556733E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=6.52D-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 -0.009009717 0.000067547 -0.003233622 2 1 -0.000563311 -0.000007639 -0.000176634 3 1 -0.000679603 -0.000011226 -0.000250656 4 6 -0.009009577 -0.000067436 -0.003233380 5 1 -0.000679659 0.000011215 -0.000250646 6 1 -0.000563236 0.000007664 -0.000176566 7 6 0.001373009 0.000171343 0.000300159 8 1 0.000074040 -0.000074539 -0.000062451 9 6 0.007323073 0.002136585 0.002881777 10 1 0.001121721 0.000181320 0.000426216 11 1 0.000360610 0.000285538 0.000114903 12 6 0.001372890 -0.000171380 0.000299990 13 6 0.007323377 -0.002136665 0.002882197 14 1 0.001121733 -0.000181326 0.000426267 15 1 0.000073988 0.000074546 -0.000062509 16 1 0.000360662 -0.000285547 0.000114954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009717 RMS 0.002603882 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 = 0.002440854 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39631 # 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 -1.734152 -0.664719 -0.345888 2 1 0 -1.390798 -1.257367 -1.183476 3 1 0 -2.097215 -1.261995 0.478866 4 6 0 -1.734181 0.664726 -0.345787 5 1 0 -2.097262 1.261860 0.479061 6 1 0 -1.390861 1.257515 -1.183288 7 6 0 1.250005 0.733030 -0.271968 8 1 0 1.813145 1.191848 -1.088933 9 6 0 0.576588 1.490808 0.601128 10 1 0 0.532860 2.567797 0.538480 11 1 0 0.041954 1.090706 1.452775 12 6 0 1.249996 -0.733062 -0.271929 13 6 0 0.576540 -1.490785 0.601185 14 1 0 0.532798 -2.567777 0.538590 15 1 0 1.813156 -1.191930 -1.088852 16 1 0 0.041884 -1.090631 1.452794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.081098 1.806219 0.000000 4 C 1.329445 2.124635 2.126993 0.000000 5 H 2.126993 3.099939 2.523855 1.081098 0.000000 6 H 2.124634 2.514882 3.099939 1.081977 1.806219 7 C 3.296113 3.430214 3.968345 2.985880 3.471009 8 H 4.072133 4.033961 4.875475 3.662464 4.213643 9 C 3.298888 3.822026 3.839545 2.630345 2.686409 10 H 4.046061 4.614918 4.646306 3.089188 2.937098 11 H 3.077541 3.809992 3.325620 2.563384 2.356620 12 C 2.985846 2.842465 3.470920 3.296146 3.968354 13 C 2.630329 2.666442 2.686312 3.298850 3.839425 14 H 3.089173 2.895325 2.936937 4.046033 4.646168 15 H 3.662422 3.206019 4.213508 4.072212 4.875531 16 H 2.563389 3.005045 2.356618 3.077430 3.325404 6 7 8 9 10 6 H 0.000000 7 C 2.842492 0.000000 8 H 3.206067 1.093193 0.000000 9 C 2.666350 1.337914 2.115362 0.000000 10 H 2.895172 2.130139 2.486129 1.079695 0.000000 11 H 3.004931 2.135897 3.099617 1.082228 1.805193 12 C 3.430320 1.466092 2.165620 2.482198 3.473718 13 C 3.822062 2.482198 3.403264 2.981594 4.059302 14 H 4.614995 3.473718 4.292190 4.059303 5.135574 15 H 4.034157 2.165620 2.383778 3.403266 4.292192 16 H 3.809918 2.785695 3.848044 2.770392 3.802778 11 12 13 14 15 11 H 0.000000 12 C 2.785695 0.000000 13 C 2.770394 1.337914 0.000000 14 H 3.802783 2.130139 1.079695 0.000000 15 H 3.848045 1.093193 2.115362 2.486129 0.000000 16 H 2.181337 2.135897 1.082228 1.805194 3.099617 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): 4.0674453 3.1301765 2.0989092 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 139.9383342743 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000289 0.000000 0.000035 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=895124. 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) = 0.802539820009E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-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=6.30D-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=2.32D-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 -0.007980130 0.000044432 -0.002810264 2 1 -0.000513554 -0.000005155 -0.000159374 3 1 -0.000631865 -0.000007652 -0.000226506 4 6 -0.007980056 -0.000044338 -0.002810059 5 1 -0.000631915 0.000007640 -0.000226495 6 1 -0.000513501 0.000005177 -0.000159318 7 6 0.001375349 0.000125031 0.000304477 8 1 0.000069249 -0.000061247 -0.000053004 9 6 0.006375018 0.001697937 0.002467854 10 1 0.000955757 0.000135350 0.000354359 11 1 0.000350063 0.000238480 0.000122191 12 6 0.001375258 -0.000125065 0.000304362 13 6 0.006375246 -0.001698001 0.002468190 14 1 0.000955766 -0.000135353 0.000354398 15 1 0.000069208 0.000061252 -0.000053048 16 1 0.000350104 -0.000238488 0.000122235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980130 RMS 0.002284003 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 = 0.002496281 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65762 # 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 -1.752861 -0.664560 -0.352396 2 1 0 -1.405053 -1.257571 -1.187824 3 1 0 -2.114915 -1.262173 0.472475 4 6 0 -1.752890 0.664567 -0.352295 5 1 0 -2.114963 1.262037 0.472671 6 1 0 -1.405114 1.257720 -1.187635 7 6 0 1.253459 0.733266 -0.271261 8 1 0 1.815182 1.190241 -1.090540 9 6 0 0.591353 1.494530 0.606866 10 1 0 0.558702 2.572154 0.547976 11 1 0 0.051867 1.096959 1.456365 12 6 0 1.253450 -0.733298 -0.271222 13 6 0 0.591305 -1.494507 0.606924 14 1 0 0.558640 -2.572133 0.548087 15 1 0 1.815192 -1.190323 -1.090460 16 1 0 0.051798 -1.096884 1.456385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081035 1.805691 0.000000 4 C 1.329127 2.124551 2.126884 0.000000 5 H 2.126883 3.099943 2.524210 1.081035 0.000000 6 H 2.124551 2.515292 3.099943 1.081930 1.805691 7 C 3.316393 3.445462 3.985081 3.008226 3.489886 8 H 4.088530 4.046128 4.889071 3.681369 4.230227 9 C 3.328242 3.844556 3.865406 2.665390 2.719597 10 H 4.078028 4.640703 4.675039 3.129350 2.978349 11 H 3.103484 3.828598 3.350893 2.591401 2.385384 12 C 3.008192 2.860534 3.489796 3.316426 3.985091 13 C 2.665375 2.694940 2.719500 3.328205 3.865287 14 H 3.129336 2.932158 2.978189 4.078001 4.674902 15 H 3.681327 3.222418 4.230091 4.088608 4.889128 16 H 2.591407 3.023256 2.385382 3.103374 3.350680 6 7 8 9 10 6 H 0.000000 7 C 2.860560 0.000000 8 H 3.222466 1.093424 0.000000 9 C 2.694846 1.337541 2.114601 0.000000 10 H 2.932005 2.129635 2.484585 1.079726 0.000000 11 H 3.023139 2.135600 3.099146 1.082015 1.805063 12 C 3.445566 1.466564 2.164907 2.484478 3.475597 13 C 3.844591 2.484477 3.403987 2.989036 4.067219 14 H 4.640780 3.475597 4.291789 4.067220 5.144288 15 H 4.046323 2.164908 2.380564 3.403988 4.291791 16 H 3.828524 2.788942 3.850622 2.779968 3.813659 11 12 13 14 15 11 H 0.000000 12 C 2.788942 0.000000 13 C 2.779970 1.337541 0.000000 14 H 3.813663 2.129635 1.079726 0.000000 15 H 3.850622 1.093424 2.114601 2.484584 0.000000 16 H 2.193842 2.135600 1.082015 1.805064 3.099146 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): 4.0510558 3.0765353 2.0731992 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 139.6077339892 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000237 0.000000 0.000024 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=895124. 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) = 0.790440992840E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=8.92D-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 -0.007036737 0.000028333 -0.002425532 2 1 -0.000462766 -0.000003320 -0.000141071 3 1 -0.000580840 -0.000004976 -0.000202570 4 6 -0.007036714 -0.000028254 -0.002425358 5 1 -0.000580880 0.000004964 -0.000202559 6 1 -0.000462728 0.000003340 -0.000141024 7 6 0.001370756 0.000091384 0.000300478 8 1 0.000064430 -0.000048927 -0.000045126 9 6 0.005510325 0.001312822 0.002098399 10 1 0.000800171 0.000097966 0.000290670 11 1 0.000334595 0.000192123 0.000124525 12 6 0.001370690 -0.000091415 0.000300400 13 6 0.005510493 -0.001312870 0.002098667 14 1 0.000800178 -0.000097970 0.000290700 15 1 0.000064399 0.000048930 -0.000045159 16 1 0.000334627 -0.000192129 0.000124561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036737 RMS 0.001993619 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 = 0.002520668 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91892 # 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 -1.771779 -0.664429 -0.358827 2 1 0 -1.419724 -1.257745 -1.192206 3 1 0 -2.133509 -1.262295 0.465936 4 6 0 -1.771808 0.664435 -0.358725 5 1 0 -2.133559 1.262159 0.466132 6 1 0 -1.419785 1.257895 -1.192015 7 6 0 1.257401 0.733453 -0.270471 8 1 0 1.817371 1.188791 -1.092137 9 6 0 0.605958 1.497787 0.612466 10 1 0 0.583360 2.575878 0.556888 11 1 0 0.062696 1.102646 1.460449 12 6 0 1.257391 -0.733485 -0.270433 13 6 0 0.605911 -1.497764 0.612525 14 1 0 0.583298 -2.575857 0.557000 15 1 0 1.817380 -1.188874 -1.092057 16 1 0 0.062628 -1.102571 1.460470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080985 1.805254 0.000000 4 C 1.328864 2.124484 2.126778 0.000000 5 H 2.126778 3.099929 2.524454 1.080984 0.000000 6 H 2.124484 2.515641 3.099929 1.081890 1.805254 7 C 3.337335 3.461425 4.002946 3.031279 3.510088 8 H 4.105382 4.058860 4.903557 3.700682 4.247756 9 C 3.357413 3.866935 3.891555 2.700270 2.753523 10 H 4.109112 4.665655 4.703320 3.168402 3.019228 11 H 3.130114 3.847803 3.377176 2.620463 2.416122 12 C 3.031246 2.879490 3.509998 3.337367 4.002957 13 C 2.700255 2.723574 2.753426 3.357376 3.891439 14 H 3.168389 2.968036 3.019070 4.109084 4.703184 15 H 3.700639 3.239386 4.247618 4.105460 4.903614 16 H 2.620469 3.042718 2.416118 3.130006 3.376964 6 7 8 9 10 6 H 0.000000 7 C 2.879514 0.000000 8 H 3.239433 1.093634 0.000000 9 C 2.723479 1.337221 2.113923 0.000000 10 H 2.967882 2.129174 2.483158 1.079760 0.000000 11 H 3.042600 2.135347 3.098709 1.081825 1.804973 12 C 3.461528 1.466938 2.164237 2.486453 3.477163 13 C 3.866970 2.486453 3.404568 2.995550 4.074084 14 H 4.665732 3.477162 4.291290 4.074085 5.151735 15 H 4.059052 2.164237 2.377665 3.404569 4.291292 16 H 3.847730 2.791885 3.852955 2.788580 3.823429 11 12 13 14 15 11 H 0.000000 12 C 2.791885 0.000000 13 C 2.788581 1.337222 0.000000 14 H 3.823432 2.129174 1.079760 0.000000 15 H 3.852956 1.093634 2.113923 2.483158 0.000000 16 H 2.205216 2.135347 1.081825 1.804973 3.098709 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): 4.0363684 3.0231928 2.0477141 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 139.2802809487 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.779910624148E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=2.96D-09 Max=2.12D-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 -0.006177702 0.000017217 -0.002078640 2 1 -0.000412782 -0.000001965 -0.000122655 3 1 -0.000528652 -0.000003026 -0.000179542 4 6 -0.006177712 -0.000017152 -0.002078490 5 1 -0.000528686 0.000003015 -0.000179530 6 1 -0.000412758 0.000001983 -0.000122617 7 6 0.001356137 0.000066749 0.000288701 8 1 0.000060357 -0.000037759 -0.000038050 9 6 0.004728760 0.000980840 0.001771645 10 1 0.000659084 0.000068487 0.000235919 11 1 0.000314765 0.000148473 0.000122424 12 6 0.001356088 -0.000066779 0.000288651 13 6 0.004728888 -0.000980877 0.001771860 14 1 0.000659090 -0.000068490 0.000235942 15 1 0.000060335 0.000037760 -0.000038073 16 1 0.000314789 -0.000148477 0.000122454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177712 RMS 0.001732161 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508012 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18022 # 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 -1.790916 -0.664319 -0.365167 2 1 0 -1.434749 -1.257895 -1.196567 3 1 0 -2.152955 -1.262369 0.459276 4 6 0 -1.790945 0.664326 -0.365065 5 1 0 -2.153006 1.262233 0.459473 6 1 0 -1.434808 1.258046 -1.196375 7 6 0 1.261880 0.733600 -0.269605 8 1 0 1.819764 1.187529 -1.093711 9 6 0 0.620374 1.500545 0.617919 10 1 0 0.606640 2.578964 0.565221 11 1 0 0.074381 1.107617 1.464965 12 6 0 1.261870 -0.733632 -0.269567 13 6 0 0.620327 -1.500522 0.617977 14 1 0 0.606579 -2.578944 0.565334 15 1 0 1.819772 -1.187612 -1.093633 16 1 0 0.074314 -1.107542 1.464987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081856 0.000000 3 H 1.080946 1.804898 0.000000 4 C 1.328645 2.124431 2.126675 0.000000 5 H 2.126674 3.099904 2.524602 1.080945 0.000000 6 H 2.124431 2.515941 3.099905 1.081856 1.804898 7 C 3.358999 3.478091 4.021972 3.055102 3.531636 8 H 4.122757 4.072166 4.918970 3.720468 4.266247 9 C 3.386357 3.889072 3.917936 2.734954 2.788106 10 H 4.139176 4.689632 4.731008 3.206194 3.059511 11 H 3.157290 3.867412 3.404303 2.650464 2.448709 12 C 3.055069 2.899299 3.531545 3.359030 4.021984 13 C 2.734940 2.752231 2.788009 3.386321 3.917820 14 H 3.206181 3.002746 3.059353 4.139149 4.730872 15 H 3.720425 3.256907 4.266108 4.122834 4.919029 16 H 2.650471 3.063291 2.448705 3.157182 3.404093 6 7 8 9 10 6 H 0.000000 7 C 2.899323 0.000000 8 H 3.256954 1.093818 0.000000 9 C 2.752134 1.336949 2.113336 0.000000 10 H 3.002592 2.128765 2.481897 1.079793 0.000000 11 H 3.063171 2.135129 3.098317 1.081660 1.804910 12 C 3.478193 1.467232 2.163636 2.488111 3.478432 13 C 3.889107 2.488111 3.405018 3.001067 4.079850 14 H 4.689709 3.478432 4.290754 4.079851 5.157907 15 H 4.072357 2.163636 2.375141 3.405019 4.290755 16 H 3.867339 2.794446 3.854982 2.796038 3.831877 11 12 13 14 15 11 H 0.000000 12 C 2.794446 0.000000 13 C 2.796039 1.336949 0.000000 14 H 3.831879 2.128765 1.079793 0.000000 15 H 3.854982 1.093818 2.113337 2.481897 0.000000 16 H 2.215159 2.135129 1.081660 1.804911 3.098317 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): 4.0234485 2.9701846 2.0224716 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 138.9565436279 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= 0.000117 0.000000 0.000004 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=895124. 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) = 0.770789471677E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.005400323 0.000009617 -0.001768402 2 1 -0.000364856 -0.000000955 -0.000104792 3 1 -0.000476978 -0.000001638 -0.000157915 4 6 -0.005400354 -0.000009562 -0.001768273 5 1 -0.000477005 0.000001628 -0.000157904 6 1 -0.000364843 0.000000972 -0.000104761 7 6 0.001328997 0.000048544 0.000270501 8 1 0.000057492 -0.000027939 -0.000031291 9 6 0.004029391 0.000701632 0.001485164 10 1 0.000535105 0.000045885 0.000190185 11 1 0.000291159 0.000109194 0.000116382 12 6 0.001328969 -0.000048573 0.000270476 13 6 0.004029483 -0.000701659 0.001485330 14 1 0.000535110 -0.000045887 0.000190203 15 1 0.000057476 0.000027939 -0.000031307 16 1 0.000291177 -0.000109197 0.000116405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400354 RMS 0.001498660 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 = 0.002463427 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44152 # 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 -1.810274 -0.664228 -0.371398 2 1 0 -1.450060 -1.258025 -1.200857 3 1 0 -2.173214 -1.262405 0.452520 4 6 0 -1.810303 0.664235 -0.371294 5 1 0 -2.173267 1.262268 0.452717 6 1 0 -1.450119 1.258176 -1.200663 7 6 0 1.266936 0.733716 -0.268672 8 1 0 1.822438 1.186479 -1.095232 9 6 0 0.634564 1.502781 0.623209 10 1 0 0.628422 2.581420 0.573007 11 1 0 0.086816 1.111752 1.469823 12 6 0 1.266927 -0.733748 -0.268634 13 6 0 0.634517 -1.502758 0.623269 14 1 0 0.628361 -2.581400 0.573122 15 1 0 1.822446 -1.186561 -1.095155 16 1 0 0.086750 -1.111678 1.469846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080917 1.804612 0.000000 4 C 1.328463 2.124389 2.126574 0.000000 5 H 2.126574 3.099873 2.524674 1.080917 0.000000 6 H 2.124389 2.516201 3.099873 1.081828 1.804612 7 C 3.381423 3.495435 4.042184 3.079734 3.554542 8 H 4.140731 4.086074 4.935363 3.740807 4.285738 9 C 3.415026 3.910872 3.944491 2.769400 2.823266 10 H 4.168137 4.712539 4.758012 3.242636 3.099047 11 H 3.184831 3.887205 3.432094 2.681239 2.482968 12 C 3.079701 2.919918 3.554450 3.381455 4.042197 13 C 2.769386 2.780790 2.823169 3.414991 3.944377 14 H 3.242623 3.036141 3.098889 4.168111 4.757878 15 H 3.740764 3.274993 4.285598 4.140808 4.935422 16 H 2.681247 3.084778 2.482964 3.184725 3.431886 6 7 8 9 10 6 H 0.000000 7 C 2.919941 0.000000 8 H 3.275040 1.093974 0.000000 9 C 2.780692 1.336716 2.112850 0.000000 10 H 3.035987 2.128412 2.480839 1.079825 0.000000 11 H 3.084656 2.134938 3.097979 1.081520 1.804865 12 C 3.495537 1.467463 2.163129 2.489443 3.479424 13 C 3.910907 2.489443 3.405348 3.005539 4.084492 14 H 4.712615 3.479424 4.290238 4.084493 5.162821 15 H 4.086264 2.163129 2.373040 3.405349 4.290239 16 H 3.887132 2.796563 3.856652 2.802194 3.838841 11 12 13 14 15 11 H 0.000000 12 C 2.796563 0.000000 13 C 2.802195 1.336716 0.000000 14 H 3.838843 2.128412 1.079825 0.000000 15 H 3.856652 1.093974 2.112850 2.480839 0.000000 16 H 2.223430 2.134938 1.081520 1.804865 3.097979 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): 4.0123404 2.9175725 1.9974916 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 138.6371017199 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.762921789820E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.004701320 0.000004467 -0.001493335 2 1 -0.000319784 -0.000000185 -0.000087912 3 1 -0.000427138 -0.000000661 -0.000138043 4 6 -0.004701364 -0.000004418 -0.001493223 5 1 -0.000427161 0.000000651 -0.000138032 6 1 -0.000319777 0.000000200 -0.000087886 7 6 0.001287993 0.000034981 0.000247961 8 1 0.000055966 -0.000019632 -0.000024651 9 6 0.003410358 0.000474368 0.001235904 10 1 0.000429367 0.000029010 0.000152889 11 1 0.000264558 0.000075547 0.000107041 12 6 0.001287976 -0.000035010 0.000247949 13 6 0.003410428 -0.000474388 0.001236037 14 1 0.000429372 -0.000029012 0.000152903 15 1 0.000055958 0.000019630 -0.000024660 16 1 0.000264569 -0.000075550 0.000107058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701364 RMS 0.001291784 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 = 0.002400305 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70281 # 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 -1.829846 -0.664151 -0.377496 2 1 0 -1.465583 -1.258138 -1.205018 3 1 0 -2.194253 -1.262411 0.445689 4 6 0 -1.829875 0.664158 -0.377392 5 1 0 -2.194306 1.262273 0.445886 6 1 0 -1.465641 1.258290 -1.204824 7 6 0 1.272598 0.733806 -0.267683 8 1 0 1.825500 1.185654 -1.096648 9 6 0 0.648494 1.504488 0.628320 10 1 0 0.648667 2.583273 0.580300 11 1 0 0.099843 1.114977 1.474901 12 6 0 1.272588 -0.733838 -0.267644 13 6 0 0.648447 -1.504466 0.628380 14 1 0 0.648606 -2.583252 0.580415 15 1 0 1.825508 -1.185737 -1.096571 16 1 0 0.099777 -1.114903 1.474924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080898 1.804387 0.000000 4 C 1.328309 2.124357 2.126476 0.000000 5 H 2.126476 3.099838 2.524684 1.080898 0.000000 6 H 2.124357 2.516427 3.099838 1.081805 1.804387 7 C 3.404629 3.513413 4.063598 3.105193 3.578810 8 H 4.159389 4.100621 4.952801 3.761789 4.306289 9 C 3.443375 3.932246 3.971183 2.803556 2.858927 10 H 4.195969 4.734326 4.784307 3.277704 3.137770 11 H 3.212533 3.906942 3.460365 2.712571 2.518668 12 C 3.105160 2.941282 3.578718 3.404661 4.063612 13 C 2.803543 2.809119 2.858831 3.443340 3.971070 14 H 3.277692 3.068142 3.137614 4.195943 4.784173 15 H 3.761746 3.293673 4.306149 4.159466 4.952861 16 H 2.712579 3.106921 2.518662 3.212428 3.460160 6 7 8 9 10 6 H 0.000000 7 C 2.941304 0.000000 8 H 3.293720 1.094099 0.000000 9 C 2.809021 1.336517 2.112466 0.000000 10 H 3.067987 2.128119 2.480006 1.079852 0.000000 11 H 3.106799 2.134770 3.097701 1.081404 1.804829 12 C 3.513514 1.467643 2.162732 2.490452 3.480159 13 C 3.932280 2.490452 3.405572 3.008954 4.088021 14 H 4.734402 3.480159 4.289788 4.088021 5.166525 15 H 4.100811 2.162732 2.371392 3.405573 4.289788 16 H 3.906869 2.798198 3.857936 2.806963 3.844234 11 12 13 14 15 11 H 0.000000 12 C 2.798198 0.000000 13 C 2.806964 1.336517 0.000000 14 H 3.844236 2.128119 1.079852 0.000000 15 H 3.857936 1.094099 2.112466 2.480005 0.000000 16 H 2.229881 2.134770 1.081404 1.804829 3.097701 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): 4.0030510 2.8654417 1.9727909 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 138.3224791364 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.756159071488E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.89D-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 -0.004076915 0.000000978 -0.001251638 2 1 -0.000278002 0.000000431 -0.000072247 3 1 -0.000380147 0.000000035 -0.000120166 4 6 -0.004076962 -0.000000936 -0.001251539 5 1 -0.000380165 -0.000000043 -0.000120156 6 1 -0.000278000 -0.000000418 -0.000072226 7 6 0.001233220 0.000024816 0.000223565 8 1 0.000055626 -0.000012928 -0.000018164 9 6 0.002868616 0.000297163 0.001020345 10 1 0.000341641 0.000016772 0.000122920 11 1 0.000235965 0.000048295 0.000095260 12 6 0.001233218 -0.000024843 0.000223565 13 6 0.002868666 -0.000297178 0.001020447 14 1 0.000341645 -0.000016773 0.000122931 15 1 0.000055621 0.000012925 -0.000018170 16 1 0.000235973 -0.000048296 0.000095273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076962 RMS 0.001109846 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 = 0.002334448 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96411 # 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 -1.849617 -0.664086 -0.383438 2 1 0 -1.481230 -1.258236 -1.208990 3 1 0 -2.216051 -1.262393 0.438797 4 6 0 -1.849647 0.664093 -0.383334 5 1 0 -2.216106 1.262255 0.438996 6 1 0 -1.481288 1.258389 -1.208794 7 6 0 1.278875 0.733875 -0.266640 8 1 0 1.829072 1.185057 -1.097891 9 6 0 0.662131 1.505686 0.633228 10 1 0 0.667415 2.584565 0.587151 11 1 0 0.113264 1.117281 1.480057 12 6 0 1.278866 -0.733908 -0.266602 13 6 0 0.662085 -1.505664 0.633288 14 1 0 0.667354 -2.584545 0.587266 15 1 0 1.829079 -1.185140 -1.097814 16 1 0 0.113198 -1.117207 1.480081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080887 1.804213 0.000000 4 C 1.328179 2.124333 2.126382 0.000000 5 H 2.126382 3.099803 2.524648 1.080887 0.000000 6 H 2.124333 2.516626 3.099803 1.081786 1.804213 7 C 3.428615 3.531956 4.086226 3.131475 3.604442 8 H 4.178819 4.115838 4.971362 3.783512 4.327984 9 C 3.471368 3.953104 3.997999 2.837376 2.895036 10 H 4.222704 4.754989 4.809935 3.311442 3.175712 11 H 3.240182 3.926381 3.488951 2.744198 2.555541 12 C 3.131442 2.963299 3.604349 3.428647 4.086240 13 C 2.837363 2.837077 2.894939 3.471334 3.997887 14 H 3.311431 3.098717 3.175556 4.222678 4.809802 15 H 3.783469 3.312982 4.327843 4.178896 4.971423 16 H 2.744206 3.129408 2.555534 3.240078 3.488747 6 7 8 9 10 6 H 0.000000 7 C 2.963321 0.000000 8 H 3.313029 1.094193 0.000000 9 C 2.836979 1.336349 2.112185 0.000000 10 H 3.098562 2.127886 2.479402 1.079875 0.000000 11 H 3.129286 2.134620 3.097484 1.081311 1.804796 12 C 3.532057 1.467783 2.162451 2.491151 3.480665 13 C 3.953138 2.491151 3.405704 3.011350 4.090493 14 H 4.755065 3.480665 4.289434 4.090493 5.169110 15 H 4.116028 2.162451 2.370197 3.405704 4.289434 16 H 3.926308 2.799347 3.858832 2.810348 3.848064 11 12 13 14 15 11 H 0.000000 12 C 2.799347 0.000000 13 C 2.810349 1.336349 0.000000 14 H 3.848065 2.127885 1.079875 0.000000 15 H 3.858832 1.094193 2.112185 2.479402 0.000000 16 H 2.234487 2.134620 1.081311 1.804796 3.097484 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): 3.9955346 2.8138935 1.9483762 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 138.0130597565 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.750363033768E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.003522800 -0.000001430 -0.001041165 2 1 -0.000239680 0.000000965 -0.000057866 3 1 -0.000336718 0.000000563 -0.000104433 4 6 -0.003522851 0.000001467 -0.001041079 5 1 -0.000336732 -0.000000570 -0.000104424 6 1 -0.000239680 -0.000000953 -0.000057848 7 6 0.001166255 0.000017176 0.000199753 8 1 0.000056104 -0.000007817 -0.000012020 9 6 0.002399730 0.000166567 0.000834703 10 1 0.000270581 0.000008243 0.000098873 11 1 0.000206538 0.000027637 0.000082049 12 6 0.001166257 -0.000017203 0.000199759 13 6 0.002399768 -0.000166579 0.000834783 14 1 0.000270585 -0.000008243 0.000098882 15 1 0.000056102 0.000007814 -0.000012022 16 1 0.000206542 -0.000027638 0.000082058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522851 RMS 0.000950868 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 = 0.002279289 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22540 # 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 -1.869570 -0.664030 -0.389198 2 1 0 -1.496895 -1.258322 -1.212703 3 1 0 -2.238612 -1.262358 0.431850 4 6 0 -1.869600 0.664038 -0.389093 5 1 0 -2.238667 1.262220 0.432049 6 1 0 -1.496953 1.258476 -1.212506 7 6 0 1.285768 0.733929 -0.265543 8 1 0 1.833284 1.184671 -1.098886 9 6 0 0.675448 1.506422 0.637901 10 1 0 0.684772 2.585366 0.593595 11 1 0 0.126856 1.118722 1.485138 12 6 0 1.285759 -0.733961 -0.265505 13 6 0 0.675402 -1.506400 0.637961 14 1 0 0.684712 -2.585346 0.593711 15 1 0 1.833292 -1.184754 -1.098809 16 1 0 0.126790 -1.118648 1.485163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080882 1.804082 0.000000 4 C 1.328069 2.124315 2.126293 0.000000 5 H 2.126292 3.099769 2.524578 1.080882 0.000000 6 H 2.124315 2.516799 3.099769 1.081772 1.804083 7 C 3.453367 3.550970 4.110082 3.158560 3.631442 8 H 4.199106 4.131738 4.991137 3.806076 4.350927 9 C 3.498988 3.973364 4.024966 2.870819 2.931566 10 H 4.248426 4.774550 4.835010 3.343949 3.212991 11 H 3.267577 3.945282 3.517726 2.775845 2.593316 12 C 3.158527 2.985850 3.631349 3.453399 4.110097 13 C 2.870806 2.864502 2.931470 3.498954 4.024855 14 H 3.343938 3.127863 3.212836 4.248401 4.834878 15 H 3.806033 3.332945 4.350786 4.199183 4.991198 16 H 2.775854 3.151879 2.593309 3.267473 3.517524 6 7 8 9 10 6 H 0.000000 7 C 2.985871 0.000000 8 H 3.332992 1.094259 0.000000 9 C 2.864404 1.336206 2.111998 0.000000 10 H 3.127708 2.127707 2.479016 1.079894 0.000000 11 H 3.151757 2.134486 3.097326 1.081239 1.804762 12 C 3.551071 1.467890 2.162281 2.491573 3.480973 13 C 3.973398 2.491573 3.405758 3.012822 4.092017 14 H 4.774626 3.480973 4.289188 4.092017 5.170712 15 H 4.131928 2.162281 2.369425 3.405759 4.289188 16 H 3.945210 2.800043 3.859367 2.812450 3.850449 11 12 13 14 15 11 H 0.000000 12 C 2.800043 0.000000 13 C 2.812450 1.336206 0.000000 14 H 3.850450 2.127707 1.079894 0.000000 15 H 3.859367 1.094259 2.111998 2.479016 0.000000 16 H 2.237370 2.134486 1.081239 1.804762 3.097326 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): 3.9896854 2.7630360 1.9242397 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 137.7090184840 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000126 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=895124. 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) = 0.745407594854E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 -0.003034138 -0.000003188 -0.000859452 2 1 -0.000204814 0.000001483 -0.000044702 3 1 -0.000297286 0.000001025 -0.000090924 4 6 -0.003034185 0.000003222 -0.000859376 5 1 -0.000297297 -0.000001032 -0.000090915 6 1 -0.000204817 -0.000001473 -0.000044688 7 6 0.001089835 0.000011441 0.000178400 8 1 0.000056952 -0.000004184 -0.000006447 9 6 0.001997938 0.000077309 0.000675275 10 1 0.000214088 0.000002663 0.000079332 11 1 0.000177434 0.000013210 0.000068424 12 6 0.001089846 -0.000011466 0.000178414 13 6 0.001997965 -0.000077318 0.000675335 14 1 0.000214092 -0.000002663 0.000079340 15 1 0.000056953 0.000004181 -0.000006447 16 1 0.000177435 -0.000013211 0.000068430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034185 RMS 0.000812677 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 = 0.002247466 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48669 # 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 -1.889687 -0.663983 -0.394749 2 1 0 -1.512445 -1.258397 -1.216072 3 1 0 -2.261969 -1.262312 0.424835 4 6 0 -1.889717 0.663991 -0.394644 5 1 0 -2.262026 1.262173 0.425035 6 1 0 -1.512504 1.258552 -1.215874 7 6 0 1.293266 0.733970 -0.264379 8 1 0 1.838268 1.184465 -1.099556 9 6 0 0.688426 1.506772 0.642301 10 1 0 0.700886 2.585764 0.599635 11 1 0 0.140389 1.119429 1.489991 12 6 0 1.293257 -0.734003 -0.264341 13 6 0 0.688380 -1.506749 0.642362 14 1 0 0.700826 -2.585744 0.599752 15 1 0 1.838276 -1.184549 -1.099479 16 1 0 0.140324 -1.119354 1.490016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080884 1.803989 0.000000 4 C 1.327974 2.124301 2.126209 0.000000 5 H 2.126208 3.099739 2.524486 1.080884 0.000000 6 H 2.124301 2.516949 3.099739 1.081763 1.803989 7 C 3.478859 3.570331 4.135198 3.186416 3.659835 8 H 4.220327 4.148305 5.012229 3.829578 4.375252 9 C 3.526233 3.992937 4.052154 2.903852 2.968535 10 H 4.273257 4.793037 4.859708 3.375356 3.249804 11 H 3.294543 3.963420 3.546629 2.807241 2.631750 12 C 3.186383 3.008778 3.659742 3.478891 4.135214 13 C 2.903840 2.891209 2.968439 3.526199 4.052044 14 H 3.375345 3.155573 3.249650 4.273232 4.859577 15 H 3.829535 3.353562 4.375110 4.220405 5.012291 16 H 2.807249 3.173940 2.631741 3.294439 3.546427 6 7 8 9 10 6 H 0.000000 7 C 3.008800 0.000000 8 H 3.353609 1.094300 0.000000 9 C 2.891111 1.336085 2.111891 0.000000 10 H 3.155418 2.127576 2.478816 1.079907 0.000000 11 H 3.173817 2.134366 3.097221 1.081184 1.804724 12 C 3.570432 1.467972 2.162207 2.491765 3.481122 13 C 3.992972 2.491765 3.405754 3.013521 4.092756 14 H 4.793114 3.481122 4.289044 4.092756 5.171508 15 H 4.148495 2.162207 2.369014 3.405754 4.289045 16 H 3.963347 2.800356 3.859596 2.813464 3.851611 11 12 13 14 15 11 H 0.000000 12 C 2.800356 0.000000 13 C 2.813464 1.336085 0.000000 14 H 3.851612 2.127576 1.079907 0.000000 15 H 3.859597 1.094300 2.111891 2.478816 0.000000 16 H 2.238783 2.134366 1.081184 1.804725 3.097221 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): 3.9853423 2.7129748 1.9003581 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 137.4103026279 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.741179709206E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=9.62D-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 -0.002605683 -0.000004630 -0.000703777 2 1 -0.000173289 0.000002059 -0.000032582 3 1 -0.000261999 0.000001519 -0.000079675 4 6 -0.002605726 0.000004660 -0.000703710 5 1 -0.000262008 -0.000001524 -0.000079667 6 1 -0.000173292 -0.000002051 -0.000032570 7 6 0.001007394 0.000007112 0.000160456 8 1 0.000057754 -0.000001817 -0.000001621 9 6 0.001656459 0.000022409 0.000538751 10 1 0.000169721 -0.000000603 0.000063124 11 1 0.000149650 0.000004166 0.000055244 12 6 0.001007408 -0.000007135 0.000160472 13 6 0.001656480 -0.000022416 0.000538799 14 1 0.000169725 0.000000604 0.000063131 15 1 0.000057757 0.000001814 -0.000001620 16 1 0.000149650 -0.000004166 0.000055247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605726 RMS 0.000693060 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 = 0.002260991 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74799 # 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 -1.909948 -0.663943 -0.400065 2 1 0 -1.527718 -1.258461 -1.218995 3 1 0 -2.286199 -1.262260 0.417723 4 6 0 -1.909979 0.663951 -0.399959 5 1 0 -2.286257 1.262120 0.417923 6 1 0 -1.527777 1.258617 -1.218796 7 6 0 1.301354 0.734001 -0.263130 8 1 0 1.844147 1.184397 -1.099826 9 6 0 0.701048 1.506832 0.646385 10 1 0 0.715922 2.585862 0.605239 11 1 0 0.153639 1.119577 1.494470 12 6 0 1.301345 -0.734034 -0.263091 13 6 0 0.701002 -1.506809 0.646447 14 1 0 0.715862 -2.585842 0.605356 15 1 0 1.844155 -1.184481 -1.099749 16 1 0 0.153574 -1.119503 1.494495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080890 1.803928 0.000000 4 C 1.327894 2.124291 2.126131 0.000000 5 H 2.126131 3.099713 2.524380 1.080890 0.000000 6 H 2.124291 2.517078 3.099713 1.081758 1.803928 7 C 3.505063 3.589879 4.161629 3.215010 3.689674 8 H 4.242554 4.165481 5.034764 3.854107 4.401118 9 C 3.553115 4.011719 4.079682 2.936452 3.006006 10 H 4.297332 4.810465 4.884254 3.405807 3.286405 11 H 3.320933 3.980568 3.575660 2.838129 2.670649 12 C 3.214977 3.031892 3.689580 3.505095 4.161646 13 C 2.936439 2.916975 3.005910 3.553081 4.079573 14 H 3.405796 3.181800 3.286251 4.297307 4.884124 15 H 3.854065 3.374792 4.400977 4.242633 5.034828 16 H 2.838136 3.195165 2.670639 3.320830 3.575460 6 7 8 9 10 6 H 0.000000 7 C 3.031914 0.000000 8 H 3.374838 1.094322 0.000000 9 C 2.916877 1.335983 2.111846 0.000000 10 H 3.181645 2.127483 2.478758 1.079917 0.000000 11 H 3.195043 2.134262 3.097158 1.081143 1.804684 12 C 3.589980 1.468036 2.162207 2.491783 3.481153 13 C 4.011754 2.491783 3.405707 3.013641 4.092906 14 H 4.810542 3.481153 4.288983 4.092906 5.171704 15 H 4.165672 2.162207 2.368879 3.405707 4.288984 16 H 3.980495 2.800379 3.859598 2.813654 3.851849 11 12 13 14 15 11 H 0.000000 12 C 2.800379 0.000000 13 C 2.813655 1.335983 0.000000 14 H 3.851850 2.127483 1.079917 0.000000 15 H 3.859598 1.094322 2.111846 2.478758 0.000000 16 H 2.239080 2.134262 1.081143 1.804684 3.097158 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): 3.9823084 2.6638075 1.8766976 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 137.1166919880 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.737579147933E-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=1.43D-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=9.67D-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 -0.002231916 -0.000006032 -0.000571290 2 1 -0.000144965 0.000002784 -0.000021237 3 1 -0.000230795 0.000002156 -0.000070726 4 6 -0.002231955 0.000006060 -0.000571231 5 1 -0.000230802 -0.000002160 -0.000070719 6 1 -0.000144970 -0.000002777 -0.000021227 7 6 0.000922496 0.000003834 0.000145897 8 1 0.000058210 -0.000000446 0.000002370 9 6 0.001367992 -0.000006253 0.000422362 10 1 0.000135053 -0.000002142 0.000049447 11 1 0.000123932 -0.000000671 0.000043106 12 6 0.000922516 -0.000003855 0.000145917 13 6 0.001368004 0.000006246 0.000422398 14 1 0.000135056 0.000002142 0.000049452 15 1 0.000058214 0.000000444 0.000002372 16 1 0.000123931 0.000000671 0.000043108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231955 RMS 0.000589885 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 = 0.002393179 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00929 # 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 -1.930337 -0.663908 -0.405114 2 1 0 -1.542503 -1.258515 -1.221344 3 1 0 -2.311425 -1.262204 0.410459 4 6 0 -1.930367 0.663916 -0.405008 5 1 0 -2.311484 1.262065 0.410661 6 1 0 -1.542562 1.258671 -1.221143 7 6 0 1.310018 0.734026 -0.261770 8 1 0 1.851040 1.184420 -1.099625 9 6 0 0.713298 1.506704 0.650103 10 1 0 0.730033 2.585766 0.610343 11 1 0 0.166394 1.119365 1.498437 12 6 0 1.310008 -0.734059 -0.261732 13 6 0 0.713253 -1.506681 0.650165 14 1 0 0.729974 -2.585746 0.610461 15 1 0 1.851049 -1.184504 -1.099547 16 1 0 0.166328 -1.119291 1.498463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080901 1.803895 0.000000 4 C 1.327824 2.124284 2.126060 0.000000 5 H 2.126060 3.099692 2.524269 1.080901 0.000000 6 H 2.124284 2.517186 3.099692 1.081759 1.803895 7 C 3.531949 3.609414 4.189472 3.244307 3.721056 8 H 4.265850 4.183167 5.058898 3.879750 4.428724 9 C 3.579643 4.029564 4.107704 2.968589 3.044091 10 H 4.320776 4.826799 4.908900 3.435430 3.323084 11 H 3.346618 3.996480 3.604880 2.868266 2.709889 12 C 3.244274 3.054951 3.720962 3.531982 4.189490 13 C 2.968576 2.941524 3.043995 3.579610 4.107596 14 H 3.435420 3.206431 3.322931 4.320752 4.908771 15 H 3.879708 3.396543 4.428583 4.265929 5.058963 16 H 2.868272 3.215095 2.709878 3.346515 3.604680 6 7 8 9 10 6 H 0.000000 7 C 3.054973 0.000000 8 H 3.396589 1.094332 0.000000 9 C 2.941426 1.335896 2.111841 0.000000 10 H 3.206277 2.127418 2.478794 1.079925 0.000000 11 H 3.214973 2.134172 3.097127 1.081113 1.804642 12 C 3.609515 1.468084 2.162254 2.491690 3.481109 13 C 4.029599 2.491690 3.405636 3.013385 4.092676 14 H 4.826877 3.481109 4.288979 4.092676 5.171512 15 H 4.183359 2.162254 2.368925 3.405636 4.288979 16 H 3.996407 2.800219 3.859456 2.813315 3.851489 11 12 13 14 15 11 H 0.000000 12 C 2.800219 0.000000 13 C 2.813315 1.335896 0.000000 14 H 3.851490 2.127418 1.079925 0.000000 15 H 3.859456 1.094332 2.111841 2.478794 0.000000 16 H 2.238656 2.134172 1.081113 1.804642 3.097127 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): 3.9803842 2.6156230 1.8532241 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 136.8279343439 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.734517523473E-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=1.37D-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 -0.001907331 -0.000007677 -0.000459144 2 1 -0.000119722 0.000003788 -0.000010291 3 1 -0.000203408 0.000003080 -0.000064178 4 6 -0.001907366 0.000007701 -0.000459092 5 1 -0.000203414 -0.000003083 -0.000064172 6 1 -0.000119727 -0.000003782 -0.000010283 7 6 0.000838385 0.000001364 0.000133991 8 1 0.000058155 0.000000221 0.000005549 9 6 0.001125279 -0.000017039 0.000323844 10 1 0.000107910 -0.000002511 0.000037856 11 1 0.000100737 -0.000002596 0.000032313 12 6 0.000838405 -0.000001383 0.000134010 13 6 0.001125288 0.000017032 0.000323872 14 1 0.000107913 0.000002511 0.000037861 15 1 0.000058161 -0.000000223 0.000005552 16 1 0.000100734 0.000002596 0.000032313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907366 RMS 0.000501198 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 = 0.002827490 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27058 # 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 -1.950828 -0.663878 -0.409865 2 1 0 -1.556535 -1.258558 -1.222950 3 1 0 -2.337825 -1.262149 0.402961 4 6 0 -1.950859 0.663886 -0.409758 5 1 0 -2.337884 1.262009 0.403164 6 1 0 -1.556594 1.258715 -1.222748 7 6 0 1.319246 0.734044 -0.260278 8 1 0 1.859059 1.184491 -1.098888 9 6 0 0.725153 1.506482 0.653403 10 1 0 0.743346 2.585572 0.614877 11 1 0 0.178449 1.118976 1.501764 12 6 0 1.319237 -0.734077 -0.260239 13 6 0 0.725107 -1.506459 0.653465 14 1 0 0.743287 -2.585552 0.614996 15 1 0 1.859068 -1.184575 -1.098810 16 1 0 0.178383 -1.118902 1.501789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081766 0.000000 3 H 1.080917 1.803888 0.000000 4 C 1.327764 2.124279 2.125998 0.000000 5 H 2.125998 3.099679 2.524158 1.080917 0.000000 6 H 2.124279 2.517273 3.099679 1.081767 1.803888 7 C 3.559487 3.628679 4.218867 3.274272 3.754131 8 H 4.290275 4.201209 5.084824 3.906585 4.458307 9 C 3.605811 4.046263 4.136408 3.000220 3.082950 10 H 4.343684 4.841941 4.933911 3.464317 3.360152 11 H 3.371456 4.010848 3.634386 2.897409 2.749421 12 C 3.274239 3.077654 3.754037 3.559521 4.218886 13 C 3.000207 2.964503 3.082855 3.605779 4.136301 14 H 3.464307 3.229262 3.360000 4.343661 4.933782 15 H 3.906543 3.418659 4.458166 4.290355 5.084890 16 H 2.897414 3.233210 2.749408 3.371353 3.634187 6 7 8 9 10 6 H 0.000000 7 C 3.077676 0.000000 8 H 3.418705 1.094334 0.000000 9 C 2.964406 1.335821 2.111858 0.000000 10 H 3.229108 2.127372 2.478878 1.079931 0.000000 11 H 3.233090 2.134099 3.097116 1.081093 1.804600 12 C 3.628781 1.468121 2.162323 2.491542 3.481027 13 C 4.046298 2.491542 3.405554 3.012941 4.092254 14 H 4.842019 3.481027 4.289005 4.092254 5.171124 15 H 4.201402 2.162324 2.369065 3.405554 4.289005 16 H 4.010775 2.799974 3.859250 2.812714 3.850834 11 12 13 14 15 11 H 0.000000 12 C 2.799975 0.000000 13 C 2.812714 1.335822 0.000000 14 H 3.850835 2.127372 1.079931 0.000000 15 H 3.859250 1.094334 2.111858 2.478877 0.000000 16 H 2.237878 2.134099 1.081093 1.804600 3.097116 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): 3.9794048 2.5685059 1.8299162 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 136.5439290151 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.731916958250E-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=9.68D-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 -0.001626644 -0.000009910 -0.000364623 2 1 -0.000097508 0.000005266 0.000000781 3 1 -0.000179411 0.000004503 -0.000060264 4 6 -0.001626676 0.000009933 -0.000364577 5 1 -0.000179415 -0.000004505 -0.000060259 6 1 -0.000097512 -0.000005262 0.000000788 7 6 0.000757672 -0.000000438 0.000123746 8 1 0.000057539 0.000000448 0.000008028 9 6 0.000921575 -0.000017508 0.000241225 10 1 0.000086501 -0.000002219 0.000028137 11 1 0.000080279 -0.000002806 0.000022916 12 6 0.000757697 0.000000422 0.000123769 13 6 0.000921579 0.000017502 0.000241245 14 1 0.000086505 0.000002219 0.000028142 15 1 0.000057546 -0.000000450 0.000008032 16 1 0.000080274 0.000002806 0.000022914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626676 RMS 0.000425258 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003975682 at pt 13 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53186 # 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 -1.971389 -0.663852 -0.414275 2 1 0 -1.569473 -1.258589 -1.223597 3 1 0 -2.365635 -1.262096 0.395107 4 6 0 -1.971421 0.663860 -0.414167 5 1 0 -2.365695 1.261955 0.395311 6 1 0 -1.569534 1.258748 -1.223394 7 6 0 1.329034 0.734058 -0.258636 8 1 0 1.868314 1.184574 -1.097552 9 6 0 0.736576 1.506238 0.656230 10 1 0 0.755943 2.585351 0.618773 11 1 0 0.189606 1.118551 1.504319 12 6 0 1.329026 -0.734092 -0.258597 13 6 0 0.736531 -1.506216 0.656293 14 1 0 0.755884 -2.585331 0.618892 15 1 0 1.868324 -1.184659 -1.097473 16 1 0 0.189539 -1.118476 1.504343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803909 0.000000 4 C 1.327712 2.124277 2.125944 0.000000 5 H 2.125944 3.099674 2.524052 1.080937 0.000000 6 H 2.124277 2.517337 3.099674 1.081782 1.803909 7 C 3.587642 3.647347 4.250011 3.304863 3.789109 8 H 4.315885 4.219398 5.112783 3.934682 4.490151 9 C 3.631577 4.061513 4.166002 3.031270 3.122794 10 H 4.366102 4.855694 4.959549 3.492507 3.397931 11 H 3.395270 4.023267 3.664298 2.925298 2.789270 12 C 3.304831 3.099616 3.789015 3.587676 4.250030 13 C 3.031258 2.985458 3.122698 3.631545 4.165895 14 H 3.492498 3.249969 3.397780 4.366080 4.959421 15 H 3.934641 3.440905 4.490011 4.315967 5.112851 16 H 2.925302 3.248910 2.789255 3.395167 3.664100 6 7 8 9 10 6 H 0.000000 7 C 3.099638 0.000000 8 H 3.440950 1.094334 0.000000 9 C 2.985362 1.335757 2.111883 0.000000 10 H 3.249815 2.127338 2.478975 1.079937 0.000000 11 H 3.248791 2.134043 3.097120 1.081079 1.804559 12 C 3.647450 1.468150 2.162396 2.491382 3.480934 13 C 4.061549 2.491382 3.405474 3.012453 4.091785 14 H 4.855773 3.480934 4.289040 4.091785 5.170683 15 H 4.219592 2.162396 2.369233 3.405474 4.289040 16 H 4.023193 2.799720 3.859040 2.812058 3.850115 11 12 13 14 15 11 H 0.000000 12 C 2.799720 0.000000 13 C 2.812058 1.335757 0.000000 14 H 3.850116 2.127338 1.079937 0.000000 15 H 3.859040 1.094334 2.111883 2.478975 0.000000 16 H 2.237027 2.134043 1.081079 1.804559 3.097120 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): 3.9792729 2.5225454 1.8067770 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 136.2649100918 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.729708717904E-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 -0.001384956 -0.000013232 -0.000285215 2 1 -0.000078412 0.000007530 0.000012735 3 1 -0.000158194 0.000006750 -0.000059453 4 6 -0.001384985 0.000013252 -0.000285175 5 1 -0.000158198 -0.000006751 -0.000059449 6 1 -0.000078415 -0.000007527 0.000012741 7 6 0.000682196 -0.000001601 0.000114368 8 1 0.000056380 0.000000434 0.000009991 9 6 0.000750956 -0.000013547 0.000172583 10 1 0.000069436 -0.000001674 0.000020162 11 1 0.000062595 -0.000002227 0.000014780 12 6 0.000682227 0.000001586 0.000114394 13 6 0.000750954 0.000013541 0.000172597 14 1 0.000069439 0.000001674 0.000020166 15 1 0.000056389 -0.000000436 0.000009997 16 1 0.000062589 0.000002227 0.000014777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384985 RMS 0.000360537 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 = 0.006557596 at pt 13 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79314 # 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 -1.991971 -0.663829 -0.418294 2 1 0 -1.580888 -1.258609 -1.223003 3 1 0 -2.395154 -1.262048 0.386729 4 6 0 -1.992003 0.663838 -0.418186 5 1 0 -2.395215 1.261907 0.386933 6 1 0 -1.580949 1.258768 -1.222799 7 6 0 1.339380 0.734069 -0.256838 8 1 0 1.878911 1.184650 -1.095558 9 6 0 0.747516 1.506015 0.658530 10 1 0 0.767859 2.585148 0.621979 11 1 0 0.199659 1.118172 1.505965 12 6 0 1.339371 -0.734103 -0.256798 13 6 0 0.747470 -1.505993 0.658592 14 1 0 0.767801 -2.585128 0.622100 15 1 0 1.878924 -1.184735 -1.095478 16 1 0 0.199591 -1.118098 1.505989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080964 1.803961 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125901 3.099681 2.523955 1.080964 0.000000 6 H 2.124276 2.517377 3.099681 1.081808 1.803961 7 C 3.616364 3.664997 4.283153 3.336027 3.826258 8 H 4.342729 4.237448 5.143067 3.964096 4.524589 9 C 3.656851 4.074895 4.196715 3.061624 3.163876 10 H 4.388016 4.867755 4.986072 3.519974 3.436750 11 H 3.417828 4.033200 3.694752 2.951637 2.829534 12 C 3.335995 3.120348 3.826164 3.616399 4.283174 13 C 3.061611 3.003806 3.163780 3.656820 4.196610 14 H 3.519965 3.268088 3.436601 4.387995 4.985945 15 H 3.964057 3.462949 4.524450 4.342813 5.143137 16 H 2.951639 3.261479 2.829517 3.417723 3.694553 6 7 8 9 10 6 H 0.000000 7 C 3.120370 0.000000 8 H 3.462992 1.094335 0.000000 9 C 3.003710 1.335702 2.111908 0.000000 10 H 3.267933 2.127310 2.479066 1.079944 0.000000 11 H 3.261362 2.134003 3.097132 1.081071 1.804522 12 C 3.665101 1.468172 2.162460 2.491234 3.480849 13 C 4.074932 2.491234 3.405402 3.012008 4.091356 14 H 4.867835 3.480848 4.289073 4.091356 5.170277 15 H 4.237645 2.162460 2.369385 3.405402 4.289073 16 H 4.033125 2.799500 3.858862 2.811472 3.849472 11 12 13 14 15 11 H 0.000000 12 C 2.799500 0.000000 13 C 2.811473 1.335702 0.000000 14 H 3.849472 2.127310 1.079944 0.000000 15 H 3.858862 1.094335 2.111908 2.479066 0.000000 16 H 2.236270 2.134003 1.081071 1.804522 3.097132 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): 3.9799756 2.4778484 1.7838420 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 135.9915909695 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.727831938897E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.97D-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 -0.001177844 -0.000018405 -0.000218656 2 1 -0.000062755 0.000011073 0.000026679 3 1 -0.000138916 0.000010327 -0.000062585 4 6 -0.001177868 0.000018423 -0.000218619 5 1 -0.000138918 -0.000010325 -0.000062583 6 1 -0.000062758 -0.000011073 0.000026683 7 6 0.000613050 -0.000002074 0.000105512 8 1 0.000054720 0.000000291 0.000011677 9 6 0.000608429 -0.000008986 0.000115902 10 1 0.000055692 -0.000001149 0.000013771 11 1 0.000047621 -0.000001435 0.000007657 12 6 0.000613085 0.000002061 0.000105540 13 6 0.000608424 0.000008980 0.000115911 14 1 0.000055695 0.000001149 0.000013775 15 1 0.000054730 -0.000000293 0.000011685 16 1 0.000047614 0.000001435 0.000007651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177868 RMS 0.000305711 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 = 0.011444868 at pt 13 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05440 # 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 -2.012499 -0.663810 -0.421862 2 1 0 -1.590241 -1.258614 -1.220801 3 1 0 -2.426739 -1.262006 0.377593 4 6 0 -2.012531 0.663819 -0.421754 5 1 0 -2.426801 1.261865 0.377798 6 1 0 -1.590303 1.258774 -1.220596 7 6 0 1.350276 0.734078 -0.254886 8 1 0 1.890950 1.184710 -1.092847 9 6 0 0.757897 1.505831 0.660242 10 1 0 0.779081 2.584981 0.624460 11 1 0 0.208396 1.117873 1.506557 12 6 0 1.350268 -0.734111 -0.254846 13 6 0 0.757851 -1.505809 0.660304 14 1 0 0.779024 -2.584962 0.624581 15 1 0 1.890965 -1.184795 -1.092765 16 1 0 0.208326 -1.117799 1.506580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081849 0.000000 3 H 1.081000 1.804052 0.000000 4 C 1.327629 2.124277 2.125871 0.000000 5 H 2.125870 3.099704 2.523871 1.081000 0.000000 6 H 2.124277 2.517388 3.099704 1.081849 1.804052 7 C 3.645576 3.681094 4.318590 3.367677 3.865897 8 H 4.370830 4.254985 5.176007 3.994854 4.561987 9 C 3.681492 4.085857 4.228796 3.091111 3.206492 10 H 4.409348 4.877694 5.013735 3.546622 3.476947 11 H 3.438832 4.039959 3.725899 2.976082 2.870382 12 C 3.367646 3.139230 3.865803 3.645612 4.318612 13 C 3.091098 3.018808 3.206396 3.681461 4.228692 14 H 3.546614 3.282994 3.476799 4.409328 5.013610 15 H 3.994817 3.484342 4.561850 4.370917 5.176080 16 H 2.976081 3.270058 2.870361 3.438726 3.725700 6 7 8 9 10 6 H 0.000000 7 C 3.139252 0.000000 8 H 3.484383 1.094338 0.000000 9 C 3.018713 1.335655 2.111930 0.000000 10 H 3.282840 2.127289 2.479144 1.079951 0.000000 11 H 3.269944 2.133980 3.097152 1.081069 1.804489 12 C 3.681199 1.468189 2.162512 2.491111 3.480777 13 C 4.085894 2.491111 3.405341 3.011640 4.091002 14 H 4.877776 3.480777 4.289098 4.091002 5.169943 15 H 4.255185 2.162512 2.369506 3.405341 4.289098 16 H 4.039883 2.799332 3.858729 2.811006 3.848959 11 12 13 14 15 11 H 0.000000 12 C 2.799332 0.000000 13 C 2.811006 1.335655 0.000000 14 H 3.848959 2.127289 1.079951 0.000000 15 H 3.858729 1.094338 2.111930 2.479144 0.000000 16 H 2.235673 2.133980 1.081069 1.804490 3.097152 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): 3.9815821 2.4345566 1.7611837 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 135.7252647811 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000363 0.000000 -0.000040 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=895124. 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) = 0.726232422874E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.001001395 -0.000026592 -0.000162946 2 1 -0.000051248 0.000016662 0.000044226 3 1 -0.000120375 0.000016018 -0.000071030 4 6 -0.001001417 0.000026608 -0.000162912 5 1 -0.000120377 -0.000016014 -0.000071028 6 1 -0.000051251 -0.000016664 0.000044228 7 6 0.000550711 -0.000001727 0.000097309 8 1 0.000052593 0.000000054 0.000013359 9 6 0.000489919 -0.000005799 0.000069073 10 1 0.000044543 -0.000000779 0.000008740 11 1 0.000035247 -0.000000681 0.000001228 12 6 0.000550752 0.000001714 0.000097341 13 6 0.000489908 0.000005794 0.000069076 14 1 0.000044548 0.000000780 0.000008746 15 1 0.000052605 -0.000000054 0.000013370 16 1 0.000035237 0.000000681 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001417 RMS 0.000259693 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 39 Maximum DWI gradient std dev = 0.020467481 at pt 13 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31563 # 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 -2.032858 -0.663793 -0.424905 2 1 0 -1.596892 -1.258603 -1.216528 3 1 0 -2.460779 -1.261972 0.367392 4 6 0 -2.032891 0.663803 -0.424796 5 1 0 -2.460842 1.261831 0.367599 6 1 0 -1.596954 1.258764 -1.216321 7 6 0 1.361702 0.734084 -0.252793 8 1 0 1.904506 1.184753 -1.089363 9 6 0 0.767625 1.505687 0.661303 10 1 0 0.789557 2.584852 0.626182 11 1 0 0.215597 1.117653 1.505943 12 6 0 1.361696 -0.734118 -0.252752 13 6 0 0.767578 -1.505665 0.661366 14 1 0 0.789501 -2.584832 0.626304 15 1 0 1.904524 -1.184839 -1.089278 16 1 0 0.215523 -1.117579 1.505964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081050 1.804194 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125855 3.099750 2.523803 1.081050 0.000000 6 H 2.124283 2.517367 3.099751 1.081911 1.804194 7 C 3.675149 3.694978 4.356631 3.399674 3.908356 8 H 4.400166 4.271527 5.211940 4.026926 4.602710 9 C 3.705293 4.093712 4.262500 3.119498 3.250957 10 H 4.429956 4.884963 5.042789 3.572282 3.518856 11 H 3.457929 4.042716 3.757912 2.998238 2.912034 12 C 3.399644 3.155501 3.908263 3.675187 4.356655 13 C 3.119483 3.029561 3.250861 3.705262 4.262397 14 H 3.572275 3.293901 3.518710 4.429937 5.042666 15 H 4.026892 3.504504 4.602577 4.400256 5.212016 16 H 2.998232 3.273637 2.912008 3.457821 3.757712 6 7 8 9 10 6 H 0.000000 7 C 3.155523 0.000000 8 H 3.504542 1.094344 0.000000 9 C 3.029468 1.335616 2.111949 0.000000 10 H 3.293746 2.127273 2.479210 1.079960 0.000000 11 H 3.273527 2.133971 3.097181 1.081074 1.804462 12 C 3.695085 1.468202 2.162551 2.491012 3.480723 13 C 4.093750 2.491012 3.405291 3.011351 4.090727 14 H 4.885046 3.480723 4.289117 4.090727 5.169685 15 H 4.271731 2.162551 2.369593 3.405291 4.289117 16 H 4.042637 2.799215 3.858642 2.810657 3.848575 11 12 13 14 15 11 H 0.000000 12 C 2.799215 0.000000 13 C 2.810657 1.335616 0.000000 14 H 3.848575 2.127273 1.079960 0.000000 15 H 3.858642 1.094344 2.111949 2.479210 0.000000 16 H 2.235232 2.133971 1.081074 1.804462 3.097181 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): 3.9842247 2.3928675 1.7389159 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 135.4678762394 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.724861454516E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000852222 -0.000039487 -0.000116360 2 1 -0.000045176 0.000025419 0.000067595 3 1 -0.000100841 0.000024962 -0.000086791 4 6 -0.000852239 0.000039502 -0.000116327 5 1 -0.000100841 -0.000024954 -0.000086792 6 1 -0.000045177 -0.000025426 0.000067595 7 6 0.000495247 -0.000000414 0.000090190 8 1 0.000050016 -0.000000301 0.000015329 9 6 0.000392132 -0.000004706 0.000030027 10 1 0.000035486 -0.000000602 0.000004816 11 1 0.000025347 -0.000000002 -0.000004844 12 6 0.000495294 0.000000401 0.000090228 13 6 0.000392117 0.000004702 0.000030025 14 1 0.000035490 0.000000603 0.000004821 15 1 0.000050028 0.000000302 0.000015343 16 1 0.000025338 0.000000000 -0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852239 RMS 0.000221714 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 = 0.036633315 at pt 18 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57684 # 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 -2.052889 -0.663779 -0.427344 2 1 0 -1.600133 -1.258573 -1.209623 3 1 0 -2.497636 -1.261948 0.355737 4 6 0 -2.052922 0.663789 -0.427234 5 1 0 -2.497699 1.261806 0.355945 6 1 0 -1.600196 1.258735 -1.209415 7 6 0 1.373606 0.734088 -0.250577 8 1 0 1.919603 1.184783 -1.085064 9 6 0 0.776583 1.505575 0.661649 10 1 0 0.799202 2.584755 0.627115 11 1 0 0.221046 1.117495 1.503979 12 6 0 1.373601 -0.734123 -0.250535 13 6 0 0.776536 -1.505553 0.661712 14 1 0 0.799148 -2.584735 0.627239 15 1 0 1.919626 -1.184869 -1.084976 16 1 0 0.220969 -1.117421 1.503998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081120 1.804404 0.000000 4 C 1.327567 2.124294 2.125858 0.000000 5 H 2.125858 3.099828 2.523754 1.081120 0.000000 6 H 2.124294 2.517307 3.099828 1.082002 1.804404 7 C 3.704881 3.705886 4.397532 3.431799 3.953904 8 H 4.430628 4.286496 5.251133 4.060188 4.647041 9 C 3.727990 4.097677 4.298055 3.146485 3.297545 10 H 4.449637 4.888924 5.073451 3.596717 3.562763 11 H 3.474727 4.040548 3.790968 3.017676 2.954722 12 C 3.431769 3.168279 3.953813 3.704921 4.397557 13 C 3.146470 3.035037 3.297448 3.727960 4.297952 14 H 3.596711 3.299896 3.562620 4.449620 5.073330 15 H 4.060159 3.522737 4.646912 4.430722 5.251212 16 H 3.017665 3.271097 2.954691 3.474614 3.790765 6 7 8 9 10 6 H 0.000000 7 C 3.168300 0.000000 8 H 3.522771 1.094353 0.000000 9 C 3.034945 1.335584 2.111968 0.000000 10 H 3.299740 2.127263 2.479269 1.079969 0.000000 11 H 3.270991 2.133978 3.097220 1.081086 1.804441 12 C 3.705996 1.468211 2.162581 2.490935 3.480682 13 C 4.097714 2.490935 3.405251 3.011129 4.090517 14 H 4.889009 3.480682 4.289134 4.090517 5.169489 15 H 4.286704 2.162581 2.369652 3.405251 4.289134 16 H 4.040466 2.799141 3.858593 2.810403 3.848296 11 12 13 14 15 11 H 0.000000 12 C 2.799141 0.000000 13 C 2.810403 1.335584 0.000000 14 H 3.848296 2.127263 1.079969 0.000000 15 H 3.858593 1.094353 2.111968 2.479269 0.000000 16 H 2.234916 2.133978 1.081087 1.804441 3.097220 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): 3.9880708 2.3530496 1.7171967 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 135.2220541909 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.723674712216E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000727416 -0.000059247 -0.000077453 2 1 -0.000046535 0.000038784 0.000099432 3 1 -0.000077920 0.000038618 -0.000112336 4 6 -0.000727436 0.000059260 -0.000077423 5 1 -0.000077921 -0.000038603 -0.000112339 6 1 -0.000046535 -0.000038796 0.000099429 7 6 0.000446491 0.000002041 0.000084673 8 1 0.000046986 -0.000000814 0.000017841 9 6 0.000312423 -0.000005795 -0.000003071 10 1 0.000028156 -0.000000611 0.000001751 11 1 0.000017807 0.000000665 -0.000010870 12 6 0.000446543 -0.000002055 0.000084717 13 6 0.000312403 0.000005793 -0.000003082 14 1 0.000028160 0.000000612 0.000001756 15 1 0.000046998 0.000000817 0.000017859 16 1 0.000017798 -0.000000669 -0.000010886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727436 RMS 0.000191524 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 = 0.064354536 at pt 18 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83800 # 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 -2.072379 -0.663766 -0.429103 2 1 0 -1.599303 -1.258521 -1.199473 3 1 0 -2.537526 -1.261933 0.342171 4 6 0 -2.072412 0.663777 -0.428993 5 1 0 -2.537590 1.261792 0.342380 6 1 0 -1.599367 1.258683 -1.199264 7 6 0 1.385888 0.734092 -0.248265 8 1 0 1.936175 1.184802 -1.079936 9 6 0 0.784652 1.505489 0.661228 10 1 0 0.807917 2.584682 0.627237 11 1 0 0.224574 1.117382 1.500560 12 6 0 1.385884 -0.734127 -0.248221 13 6 0 0.784604 -1.505468 0.661290 14 1 0 0.807864 -2.584662 0.627362 15 1 0 1.936204 -1.184888 -1.079843 16 1 0 0.224491 -1.117308 1.500574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081216 1.804699 0.000000 4 C 1.327543 2.124311 2.125884 0.000000 5 H 2.125884 3.099946 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099946 1.082129 1.804699 7 C 3.734477 3.713040 4.441385 3.463733 4.002625 8 H 4.461982 4.299269 5.293665 4.094382 4.695048 9 C 3.749282 4.096975 4.335584 3.171731 3.346392 10 H 4.468151 4.888945 5.105849 3.619640 3.608822 11 H 3.488850 4.032569 3.825206 3.033987 2.998630 12 C 3.463705 3.176667 4.002535 3.734518 4.441413 13 C 3.171714 3.034211 3.346295 3.749251 4.335482 14 H 3.619635 3.300066 3.608681 4.468136 5.105731 15 H 4.094358 3.538297 4.694925 4.462082 5.293750 16 H 3.033968 3.261352 2.998591 3.488733 3.825000 6 7 8 9 10 6 H 0.000000 7 C 3.176687 0.000000 8 H 3.538326 1.094364 0.000000 9 C 3.034121 1.335559 2.111989 0.000000 10 H 3.299908 2.127260 2.479328 1.079978 0.000000 11 H 3.261254 2.133998 3.097270 1.081107 1.804425 12 C 3.713152 1.468218 2.162604 2.490875 3.480655 13 C 4.097012 2.490875 3.405222 3.010957 4.090358 14 H 4.889031 3.480655 4.289150 4.090358 5.169344 15 H 4.299484 2.162604 2.369690 3.405222 4.289150 16 H 4.032483 2.799100 3.858575 2.810222 3.848095 11 12 13 14 15 11 H 0.000000 12 C 2.799100 0.000000 13 C 2.810222 1.335559 0.000000 14 H 3.848095 2.127260 1.079978 0.000000 15 H 3.858576 1.094364 2.111989 2.479328 0.000000 16 H 2.234690 2.133998 1.081107 1.804425 3.097270 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): 3.9932861 2.3154352 1.6962256 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 134.9909938607 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.722631517631E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000624475 -0.000087949 -0.000045082 2 1 -0.000057853 0.000058148 0.000141937 3 1 -0.000048746 0.000058383 -0.000149720 4 6 -0.000624486 0.000087960 -0.000045047 5 1 -0.000048744 -0.000058361 -0.000149727 6 1 -0.000057850 -0.000058168 0.000141930 7 6 0.000404183 0.000005657 0.000081095 8 1 0.000043530 -0.000001510 0.000021029 9 6 0.000248598 -0.000008855 -0.000031616 10 1 0.000022275 -0.000000773 -0.000000658 11 1 0.000012469 0.000001382 -0.000017015 12 6 0.000404244 -0.000005675 0.000081149 13 6 0.000248574 0.000008858 -0.000031636 14 1 0.000022280 0.000000775 -0.000000652 15 1 0.000043542 0.000001516 0.000021055 16 1 0.000012459 -0.000001387 -0.000017042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624486 RMS 0.000169678 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106016966 at pt 27 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09912 # 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 -2.091090 -0.663756 -0.430134 2 1 0 -1.593976 -1.258444 -1.185506 3 1 0 -2.580381 -1.261929 0.326225 4 6 0 -2.091124 0.663767 -0.430023 5 1 0 -2.580445 1.261788 0.326435 6 1 0 -1.594040 1.258606 -1.185297 7 6 0 1.398395 0.734095 -0.245891 8 1 0 1.954027 1.184813 -1.074013 9 6 0 0.791732 1.505423 0.660022 10 1 0 0.815619 2.584628 0.626549 11 1 0 0.226111 1.117302 1.495658 12 6 0 1.398394 -0.734129 -0.245846 13 6 0 0.791684 -1.505402 0.660084 14 1 0 0.815569 -2.584608 0.626677 15 1 0 1.954066 -1.184900 -1.073914 16 1 0 0.226020 -1.117228 1.495667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081339 1.805087 0.000000 4 C 1.327522 2.124336 2.125932 0.000000 5 H 2.125931 3.100106 2.523717 1.081339 0.000000 6 H 2.124336 2.517050 3.100106 1.082296 1.805087 7 C 3.763567 3.715827 4.487993 3.495081 4.054280 8 H 4.493859 4.309323 5.339295 4.129100 4.746433 9 C 3.768878 4.091032 4.375020 3.194909 3.397384 10 H 4.485258 4.884557 5.139943 3.640771 3.656943 11 H 3.500037 4.018149 3.860661 3.046887 3.043800 12 C 3.495055 3.179960 4.054193 3.763611 4.488023 13 C 3.194891 3.026312 3.397287 3.768846 4.374919 14 H 3.640768 3.293726 3.656806 4.485245 5.139828 15 H 4.129084 3.550558 4.746317 4.493965 5.339387 16 H 3.046858 3.243612 3.043751 3.499911 3.860449 6 7 8 9 10 6 H 0.000000 7 C 3.179978 0.000000 8 H 3.550579 1.094378 0.000000 9 C 3.026224 1.335539 2.112013 0.000000 10 H 3.293566 2.127264 2.479389 1.079988 0.000000 11 H 3.243522 2.134031 3.097332 1.081135 1.804416 12 C 3.715942 1.468224 2.162621 2.490829 3.480639 13 C 4.091069 2.490829 3.405201 3.010825 4.090237 14 H 4.884646 3.480639 4.289169 4.090237 5.169236 15 H 4.309545 2.162622 2.369713 3.405201 4.289169 16 H 4.018055 2.799085 3.858582 2.810094 3.847951 11 12 13 14 15 11 H 0.000000 12 C 2.799085 0.000000 13 C 2.810094 1.335539 0.000000 14 H 3.847951 2.127264 1.079988 0.000000 15 H 3.858582 1.094378 2.112014 2.479389 0.000000 16 H 2.234529 2.134031 1.081135 1.804416 3.097332 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): 3.9999892 2.2803625 1.6762169 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 134.7779915124 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.721694801100E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000541093 -0.000126275 -0.000018392 2 1 -0.000081270 0.000083962 0.000195016 3 1 -0.000010864 0.000084713 -0.000198755 4 6 -0.000541113 0.000126284 -0.000018363 5 1 -0.000010862 -0.000084677 -0.000198764 6 1 -0.000081269 -0.000083997 0.000195006 7 6 0.000368018 0.000010216 0.000079418 8 1 0.000039763 -0.000002357 0.000024778 9 6 0.000198725 -0.000013398 -0.000056350 10 1 0.000017635 -0.000001044 -0.000002558 11 1 0.000009071 0.000002155 -0.000023184 12 6 0.000368090 -0.000010242 0.000079489 13 6 0.000198692 0.000013410 -0.000056383 14 1 0.000017639 0.000001046 -0.000002551 15 1 0.000039773 0.000002367 0.000024817 16 1 0.000009066 -0.000002164 -0.000023224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541113 RMS 0.000157510 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169457264 at pt 187 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36023 # 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 -2.108820 -0.663747 -0.430440 2 1 0 -1.584186 -1.258341 -1.167338 3 1 0 -2.625744 -1.261934 0.307508 4 6 0 -2.108854 0.663758 -0.430329 5 1 0 -2.625809 1.261795 0.307719 6 1 0 -1.584252 1.258502 -1.167127 7 6 0 1.410941 0.734097 -0.243491 8 1 0 1.972842 1.184819 -1.067392 9 6 0 0.797792 1.505373 0.658068 10 1 0 0.822284 2.584590 0.625101 11 1 0 0.225753 1.117246 1.489367 12 6 0 1.410943 -0.734132 -0.243444 13 6 0 0.797742 -1.505351 0.658128 14 1 0 0.822237 -2.584571 0.625231 15 1 0 1.972891 -1.184905 -1.067284 16 1 0 0.225652 -1.117173 1.489368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.081483 1.805554 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100299 2.523729 1.081483 0.000000 6 H 2.124364 2.516844 3.100299 1.082498 1.805554 7 C 3.791785 3.714040 4.536801 3.525452 4.108242 8 H 4.525799 4.316418 5.387387 4.163843 4.800463 9 C 3.786598 4.079711 4.416048 3.215823 3.450090 10 H 4.500803 4.875660 5.175472 3.659932 3.706733 11 H 3.508251 3.997171 3.897220 3.056349 3.090080 12 C 3.525429 3.177920 4.108158 3.791832 4.536835 13 C 3.215802 3.011134 3.449992 3.786565 4.415947 14 H 3.659932 3.280711 3.706601 4.500793 5.175362 15 H 4.163838 3.559242 4.800358 4.525916 5.387488 16 H 3.056307 3.217690 3.090017 3.508114 3.897000 6 7 8 9 10 6 H 0.000000 7 C 3.177937 0.000000 8 H 3.559254 1.094393 0.000000 9 C 3.011049 1.335525 2.112039 0.000000 10 H 3.280550 2.127274 2.479451 1.079999 0.000000 11 H 3.217613 2.134074 3.097403 1.081170 1.804412 12 C 3.714159 1.468229 2.162636 2.490795 3.480633 13 C 4.079748 2.490795 3.405187 3.010724 4.090148 14 H 4.875751 3.480633 4.289191 4.090148 5.169161 15 H 4.316651 2.162636 2.369724 3.405186 4.289191 16 H 3.997068 2.799091 3.858608 2.810008 3.847853 11 12 13 14 15 11 H 0.000000 12 C 2.799091 0.000000 13 C 2.810008 1.335525 0.000000 14 H 3.847853 2.127274 1.079999 0.000000 15 H 3.858609 1.094393 2.112039 2.479451 0.000000 16 H 2.234419 2.134074 1.081170 1.804412 3.097403 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): 4.0082033 2.2480613 1.6573437 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 134.5855324132 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.720832073921E-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 -0.000475051 -0.000171910 0.000003152 2 1 -0.000116923 0.000114677 0.000254336 3 1 0.000036181 0.000116027 -0.000255054 4 6 -0.000475067 0.000171919 0.000003195 5 1 0.000036187 -0.000115985 -0.000255074 6 1 -0.000116917 -0.000114717 0.000254316 7 6 0.000337637 0.000015121 0.000079127 8 1 0.000035923 -0.000003252 0.000028653 9 6 0.000160940 -0.000018586 -0.000077265 10 1 0.000014054 -0.000001354 -0.000004047 11 1 0.000007212 0.000002917 -0.000028931 12 6 0.000337726 -0.000015157 0.000079221 13 6 0.000160896 0.000018607 -0.000077315 14 1 0.000014063 0.000001357 -0.000004036 15 1 0.000035935 0.000003266 0.000028711 16 1 0.000007204 -0.000002929 -0.000028989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475067 RMS 0.000155799 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248165803 at pt 183 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62135 # 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 -2.125476 -0.663738 -0.430093 2 1 0 -1.570553 -1.258212 -1.144894 3 1 0 -2.672807 -1.261949 0.285797 4 6 0 -2.125510 0.663750 -0.429982 5 1 0 -2.672873 1.261812 0.286009 6 1 0 -1.570619 1.258373 -1.144682 7 6 0 1.423354 0.734099 -0.241098 8 1 0 1.992225 1.184820 -1.060224 9 6 0 0.802901 1.505335 0.655467 10 1 0 0.827981 2.584566 0.622995 11 1 0 0.223785 1.117213 1.481906 12 6 0 1.423361 -0.734135 -0.241048 13 6 0 0.802848 -1.505314 0.655526 14 1 0 0.827938 -2.584547 0.623128 15 1 0 1.992293 -1.184907 -1.060102 16 1 0 0.223668 -1.117140 1.481895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.081631 1.806060 0.000000 4 C 1.327488 2.124386 2.126074 0.000000 5 H 2.126073 3.100502 2.523761 1.081631 0.000000 6 H 2.124386 2.516585 3.100502 1.082718 1.806060 7 C 3.818883 3.708050 4.586977 3.554584 4.163580 8 H 4.557378 4.320760 5.437000 4.198150 4.856069 9 C 3.802461 4.063469 4.458145 3.234510 3.503827 10 H 4.514796 4.862647 5.211995 3.677146 3.757554 11 H 3.513767 3.970186 3.934633 3.062701 3.137149 12 C 3.554565 3.170980 4.163501 3.818935 4.587016 13 C 3.234486 2.989248 3.503727 3.802427 4.458045 14 H 3.677150 3.261568 3.757429 4.514790 5.211890 15 H 4.198160 3.564609 4.855979 4.557509 5.437114 16 H 3.062638 3.184203 3.137066 3.513614 3.934400 6 7 8 9 10 6 H 0.000000 7 C 3.170994 0.000000 8 H 3.564603 1.094408 0.000000 9 C 2.989168 1.335514 2.112065 0.000000 10 H 3.261403 2.127287 2.479511 1.080010 0.000000 11 H 3.184145 2.134124 3.097478 1.081210 1.804412 12 C 3.708174 1.468234 2.162647 2.490770 3.480635 13 C 4.063503 2.490770 3.405177 3.010649 4.090086 14 H 4.862742 3.480635 4.289214 4.090086 5.169112 15 H 4.321008 2.162647 2.369727 3.405177 4.289214 16 H 3.970067 2.799114 3.858650 2.809959 3.847795 11 12 13 14 15 11 H 0.000000 12 C 2.799114 0.000000 13 C 2.809959 1.335514 0.000000 14 H 3.847795 2.127287 1.080010 0.000000 15 H 3.858650 1.094408 2.112065 2.479511 0.000000 16 H 2.234353 2.134124 1.081210 1.804413 3.097479 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): 4.0178272 2.2185234 1.6396665 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 134.4142226882 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.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=895124. 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) = 0.720017261216E-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 -0.000424081 -0.000219232 0.000019826 2 1 -0.000161697 0.000146474 0.000311376 3 1 0.000089665 0.000148529 -0.000310108 4 6 -0.000424096 0.000219238 0.000019871 5 1 0.000089670 -0.000148469 -0.000310130 6 1 -0.000161691 -0.000146531 0.000311354 7 6 0.000312528 0.000019564 0.000079379 8 1 0.000032324 -0.000004041 0.000032007 9 6 0.000133447 -0.000023374 -0.000093748 10 1 0.000011386 -0.000001630 -0.000005180 11 1 0.000006394 0.000003555 -0.000033588 12 6 0.000312642 -0.000019626 0.000079515 13 6 0.000133391 0.000023417 -0.000093825 14 1 0.000011392 0.000001635 -0.000005166 15 1 0.000032327 0.000004066 0.000032097 16 1 0.000006399 -0.000003576 -0.000033679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424096 RMS 0.000162547 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.332979118 at pt 86 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88250 # 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 -2.141134 -0.663731 -0.429227 2 1 0 -1.554208 -1.258061 -1.118456 3 1 0 -2.720589 -1.261971 0.261100 4 6 0 -2.141169 0.663743 -0.429116 5 1 0 -2.720655 1.261836 0.261312 6 1 0 -1.554274 1.258220 -1.118245 7 6 0 1.435525 0.734102 -0.238730 8 1 0 2.011809 1.184818 -1.052680 9 6 0 0.807234 1.505310 0.652370 10 1 0 0.832879 2.584554 0.620376 11 1 0 0.220646 1.117202 1.473584 12 6 0 1.435538 -0.734137 -0.238675 13 6 0 0.807178 -1.505289 0.652426 14 1 0 0.832842 -2.584535 0.620513 15 1 0 2.011900 -1.184905 -1.052541 16 1 0 0.220508 -1.117129 1.473557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081763 1.806553 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126146 3.100684 2.523807 1.081763 0.000000 6 H 2.124392 2.516281 3.100684 1.082934 1.806553 7 C 3.844830 3.698802 4.637610 3.582448 4.219287 8 H 4.588329 4.323016 5.487111 4.231734 4.912099 9 C 3.816734 4.043322 4.500719 3.251296 3.557837 10 H 4.527446 4.846381 5.248997 3.692683 3.808689 11 H 3.517160 3.938357 3.972587 3.066604 3.184615 12 C 3.582436 3.160236 4.219215 3.844888 4.637654 13 C 3.251267 2.961974 3.557735 3.816697 4.500617 14 H 3.692692 3.237523 3.808573 4.527446 5.248899 15 H 4.231765 3.567467 4.912030 4.588478 5.487242 16 H 3.066514 3.144521 3.184506 3.516984 3.972335 6 7 8 9 10 6 H 0.000000 7 C 3.160244 0.000000 8 H 3.567441 1.094423 0.000000 9 C 2.961900 1.335504 2.112087 0.000000 10 H 3.237354 2.127303 2.479567 1.080023 0.000000 11 H 3.144487 2.134178 3.097555 1.081252 1.804416 12 C 3.698933 1.468240 2.162657 2.490753 3.480643 13 C 4.043354 2.490753 3.405172 3.010598 4.090049 14 H 4.846479 3.480643 4.289238 4.090049 5.169089 15 H 4.323282 2.162657 2.369723 3.405172 4.289238 16 H 3.938218 2.799152 3.858704 2.809943 3.847775 11 12 13 14 15 11 H 0.000000 12 C 2.799152 0.000000 13 C 2.809943 1.335504 0.000000 14 H 3.847775 2.127303 1.080023 0.000000 15 H 3.858704 1.094424 2.112087 2.479567 0.000000 16 H 2.234331 2.134178 1.081252 1.804416 3.097555 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): 4.0286424 2.1914362 1.6230903 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 134.2621495083 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.719232682544E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.27D-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 -0.000385944 -0.000261213 0.000031669 2 1 -0.000209780 0.000174596 0.000356504 3 1 0.000144227 0.000177458 -0.000354316 4 6 -0.000385961 0.000261218 0.000031718 5 1 0.000144234 -0.000177388 -0.000354344 6 1 -0.000209771 -0.000174664 0.000356476 7 6 0.000291859 0.000022864 0.000079348 8 1 0.000029184 -0.000004601 0.000034280 9 6 0.000114693 -0.000026906 -0.000104978 10 1 0.000009519 -0.000001812 -0.000005963 11 1 0.000006201 0.000003974 -0.000036584 12 6 0.000291995 -0.000022947 0.000079524 13 6 0.000114621 0.000026969 -0.000105085 14 1 0.000009527 0.000001820 -0.000005945 15 1 0.000029184 0.000004635 0.000034400 16 1 0.000006212 -0.000004002 -0.000036704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385961 RMS 0.000172983 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420035052 at pt 88 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14370 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156033 -0.663724 -0.428013 2 1 0 -1.536576 -1.257893 -1.088621 3 1 0 -2.768152 -1.261998 0.233653 4 6 0 -2.156068 0.663736 -0.427901 5 1 0 -2.768219 1.261866 0.233865 6 1 0 -1.536642 1.258049 -1.088409 7 6 0 1.447436 0.734105 -0.236387 8 1 0 2.031321 1.184815 -1.044925 9 6 0 0.811049 1.505295 0.648952 10 1 0 0.837228 2.584554 0.617408 11 1 0 0.216848 1.117213 1.464742 12 6 0 1.447456 -0.734141 -0.236326 13 6 0 0.810989 -1.505274 0.649004 14 1 0 0.837198 -2.584535 0.617552 15 1 0 2.031442 -1.184901 -1.044763 16 1 0 0.216683 -1.117140 1.464694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083128 0.000000 3 H 1.081861 1.806987 0.000000 4 C 1.327459 2.124377 2.126206 0.000000 5 H 2.126206 3.100823 2.523864 1.081861 0.000000 6 H 2.124377 2.515943 3.100823 1.083128 1.806987 7 C 3.869837 3.687641 4.687915 3.609276 4.274507 8 H 4.618616 4.324191 5.536840 4.264560 4.967577 9 C 3.829892 4.020661 4.543244 3.266745 3.611470 10 H 4.539144 4.828031 5.286019 3.707025 3.859514 11 H 3.519208 3.903241 4.010792 3.068953 3.232121 12 C 3.609271 3.147249 4.274444 3.869903 4.687967 13 C 3.266710 2.931144 3.611365 3.829851 4.543141 14 H 3.707042 3.210266 3.859409 4.539149 5.285929 15 H 4.264617 3.569035 4.967534 4.618790 5.536994 16 H 3.068828 3.100507 3.231979 3.519003 4.010517 6 7 8 9 10 6 H 0.000000 7 C 3.147250 0.000000 8 H 3.568980 1.094438 0.000000 9 C 2.931076 1.335494 2.112105 0.000000 10 H 3.210092 2.127317 2.479613 1.080037 0.000000 11 H 3.100507 2.134235 3.097630 1.081294 1.804421 12 C 3.687779 1.468246 2.162665 2.490743 3.480657 13 C 4.020688 2.490743 3.405170 3.010569 4.090034 14 H 4.828133 3.480657 4.289260 4.090034 5.169089 15 H 4.324481 2.162666 2.369716 3.405170 4.289260 16 H 3.903077 2.799203 3.858769 2.809960 3.847793 11 12 13 14 15 11 H 0.000000 12 C 2.799203 0.000000 13 C 2.809959 1.335494 0.000000 14 H 3.847792 2.127317 1.080037 0.000000 15 H 3.858769 1.094438 2.112106 2.479613 0.000000 16 H 2.234354 2.134235 1.081294 1.804421 3.097630 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): 4.0403489 2.1662191 1.6073745 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 134.1250312918 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000397 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000346 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.718470162136E-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=9.24D-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 -0.000358464 -0.000292113 0.000038562 2 1 -0.000254611 0.000195133 0.000382737 3 1 0.000193823 0.000198931 -0.000380690 4 6 -0.000358478 0.000292116 0.000038615 5 1 0.000193832 -0.000198853 -0.000380721 6 1 -0.000254601 -0.000195209 0.000382708 7 6 0.000274459 0.000024709 0.000078501 8 1 0.000026526 -0.000004875 0.000035172 9 6 0.000103445 -0.000028797 -0.000110313 10 1 0.000008352 -0.000001881 -0.000006386 11 1 0.000006419 0.000004137 -0.000037634 12 6 0.000274625 -0.000024821 0.000078730 13 6 0.000103355 0.000028885 -0.000110456 14 1 0.000008360 0.000001891 -0.000006364 15 1 0.000026518 0.000004921 0.000035331 16 1 0.000006439 -0.000004174 -0.000037793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382737 RMS 0.000182142 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 = 0.000000835 at pt 93 Maximum DWI gradient std dev = 0.490522016 at pt 88 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40491 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170529 -0.663716 -0.426639 2 1 0 -1.519136 -1.257718 -1.056208 3 1 0 -2.814740 -1.262027 0.203886 4 6 0 -2.170564 0.663729 -0.426527 5 1 0 -2.814806 1.261899 0.204100 6 1 0 -1.519201 1.257871 -1.055996 7 6 0 1.459146 0.734109 -0.234056 8 1 0 2.050598 1.184811 -1.037100 9 6 0 0.814648 1.505289 0.645388 10 1 0 0.841319 2.584564 0.614258 11 1 0 0.212918 1.117247 1.455715 12 6 0 1.459176 -0.734145 -0.233988 13 6 0 0.814582 -1.505268 0.645436 14 1 0 0.841298 -2.584545 0.614409 15 1 0 2.050758 -1.184897 -1.036907 16 1 0 0.212718 -1.117174 1.455638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083286 0.000000 3 H 1.081917 1.807331 0.000000 4 C 1.327445 2.124339 2.126245 0.000000 5 H 2.126245 3.100904 2.523926 1.081917 0.000000 6 H 2.124339 2.515589 3.100904 1.083286 1.807332 7 C 3.894297 3.676067 4.737347 3.635491 4.328650 8 H 4.648400 4.325426 5.585568 4.296805 5.021820 9 C 3.842540 3.997022 4.585349 3.281572 3.664275 10 H 4.550387 4.808881 5.322728 3.720790 3.909594 11 H 3.520783 3.866552 4.049041 3.070749 3.279418 12 C 3.635497 3.133770 4.328597 3.894372 4.737408 13 C 3.281531 2.898813 3.664166 3.842493 4.585243 14 H 3.720815 3.181678 3.909501 4.550400 5.322648 15 H 4.296896 3.570688 5.021811 4.648606 5.585751 16 H 3.070580 3.054250 3.279233 3.520539 4.048733 6 7 8 9 10 6 H 0.000000 7 C 3.133762 0.000000 8 H 3.570597 1.094452 0.000000 9 C 2.898754 1.335485 2.112118 0.000000 10 H 3.181496 2.127329 2.479647 1.080053 0.000000 11 H 3.054292 2.134292 3.097701 1.081334 1.804426 12 C 3.676215 1.468254 2.162674 2.490740 3.480675 13 C 3.997043 2.490740 3.405171 3.010558 4.090039 14 H 4.808988 3.480675 4.289281 4.090038 5.169109 15 H 4.325747 2.162674 2.369708 3.405171 4.289280 16 H 3.866353 2.799268 3.858844 2.810007 3.847847 11 12 13 14 15 11 H 0.000000 12 C 2.799268 0.000000 13 C 2.810007 1.335485 0.000000 14 H 3.847846 2.127329 1.080053 0.000000 15 H 3.858845 1.094452 2.112119 2.479647 0.000000 16 H 2.234421 2.134293 1.081335 1.804427 3.097702 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): 4.0526015 2.1421336 1.5921857 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 133.9969787581 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000390 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000348 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.717730446381E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000339406 -0.000308851 0.000040401 2 1 -0.000290595 0.000205996 0.000387449 3 1 0.000233382 0.000210826 -0.000386445 4 6 -0.000339412 0.000308854 0.000040460 5 1 0.000233390 -0.000210742 -0.000386474 6 1 -0.000290586 -0.000206079 0.000387423 7 6 0.000258967 0.000025110 0.000076545 8 1 0.000024221 -0.000004868 0.000034635 9 6 0.000098612 -0.000029060 -0.000109471 10 1 0.000007785 -0.000001847 -0.000006434 11 1 0.000006969 0.000004054 -0.000036752 12 6 0.000259172 -0.000025258 0.000076841 13 6 0.000098500 0.000029179 -0.000109658 14 1 0.000007796 0.000001860 -0.000006404 15 1 0.000024206 0.000004927 0.000034841 16 1 0.000006998 -0.000004102 -0.000036957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387449 RMS 0.000186751 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 = 0.000000975 at pt 95 Maximum DWI gradient std dev = 0.544258748 at pt 88 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66611 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185024 -0.663709 -0.425292 2 1 0 -1.503241 -1.257546 -1.022188 3 1 0 -2.859810 -1.262054 0.172386 4 6 0 -2.185059 0.663722 -0.425178 5 1 0 -2.859875 1.261930 0.172602 6 1 0 -1.503306 1.257695 -1.021973 7 6 0 1.470756 0.734114 -0.231722 8 1 0 2.069546 1.184807 -1.029331 9 6 0 0.818340 1.505291 0.641852 10 1 0 0.845451 2.584583 0.611085 11 1 0 0.209362 1.117302 1.446820 12 6 0 1.470799 -0.734150 -0.231642 13 6 0 0.818267 -1.505271 0.641894 14 1 0 0.845442 -2.584564 0.611245 15 1 0 2.069757 -1.184893 -1.029097 16 1 0 0.209114 -1.117229 1.446706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.081929 1.807569 0.000000 4 C 1.327431 2.124280 2.126261 0.000000 5 H 2.126261 3.100925 2.523984 1.081929 0.000000 6 H 2.124280 2.515242 3.100925 1.083400 1.807569 7 C 3.918687 3.665543 4.785582 3.661606 4.381373 8 H 4.677953 4.327811 5.632921 4.328763 5.074424 9 C 3.855329 3.973920 4.626812 3.296544 3.716004 10 H 4.561716 4.790186 5.358920 3.734640 3.958676 11 H 3.522767 3.830001 4.087215 3.073005 3.326374 12 C 3.661626 3.121509 4.381335 3.918775 4.785654 13 C 3.296493 2.867043 3.715890 3.855274 4.626700 14 H 3.734677 3.153631 3.958600 4.561739 5.358851 15 H 4.328901 3.573744 5.074460 4.678200 5.633142 16 H 3.072777 3.007871 3.326133 3.522471 4.086861 6 7 8 9 10 6 H 0.000000 7 C 3.121486 0.000000 8 H 3.573603 1.094465 0.000000 9 C 2.866995 1.335474 2.112127 0.000000 10 H 3.153437 2.127337 2.479667 1.080070 0.000000 11 H 3.007969 2.134350 3.097768 1.081371 1.804432 12 C 3.665702 1.468264 2.162683 2.490741 3.480694 13 C 3.973932 2.490741 3.405174 3.010562 4.090060 14 H 4.790299 3.480694 4.289298 4.090059 5.169146 15 H 4.328172 2.162683 2.369700 3.405174 4.289297 16 H 3.829756 2.799345 3.858929 2.810082 3.847934 11 12 13 14 15 11 H 0.000000 12 C 2.799345 0.000000 13 C 2.810081 1.335474 0.000000 14 H 3.847933 2.127337 1.080070 0.000000 15 H 3.858930 1.094465 2.112127 2.479667 0.000000 16 H 2.234531 2.134351 1.081372 1.804433 3.097769 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): 4.0650307 2.1184103 1.5771654 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 133.8714471196 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000341 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.717020659643E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.86D-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 -0.000326206 -0.000310665 0.000037390 2 1 -0.000313557 0.000206720 0.000371779 3 1 0.000259223 0.000212542 -0.000372358 4 6 -0.000326192 0.000310667 0.000037457 5 1 0.000259225 -0.000212448 -0.000372379 6 1 -0.000313554 -0.000206814 0.000371765 7 6 0.000244067 0.000024198 0.000073263 8 1 0.000022127 -0.000004611 0.000032743 9 6 0.000098812 -0.000027873 -0.000102677 10 1 0.000007698 -0.000001735 -0.000006109 11 1 0.000007754 0.000003761 -0.000034138 12 6 0.000244316 -0.000024390 0.000073641 13 6 0.000098678 0.000028031 -0.000102913 14 1 0.000007710 0.000001751 -0.000006071 15 1 0.000022101 0.000004687 0.000033007 16 1 0.000007797 -0.000003821 -0.000034398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372379 RMS 0.000185323 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 = 0.000001066 at pt 95 Maximum DWI gradient std dev = 0.590975185 at pt 90 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92725 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199892 -0.663703 -0.424143 2 1 0 -1.489983 -1.257390 -0.987587 3 1 0 -2.903015 -1.262076 0.139840 4 6 0 -2.199925 0.663715 -0.424028 5 1 0 -2.903077 1.261955 0.140059 6 1 0 -1.490045 1.257535 -0.987367 7 6 0 1.482358 0.734120 -0.229374 8 1 0 2.088079 1.184804 -1.021754 9 6 0 0.822413 1.505298 0.638507 10 1 0 0.849901 2.584607 0.608043 11 1 0 0.206642 1.117374 1.438365 12 6 0 1.482419 -0.734155 -0.229281 13 6 0 0.822330 -1.505277 0.638541 14 1 0 0.849908 -2.584588 0.608216 15 1 0 2.088358 -1.184891 -1.021466 16 1 0 0.206333 -1.117301 1.438202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083468 0.000000 3 H 1.081901 1.807697 0.000000 4 C 1.327417 2.124208 2.126253 0.000000 5 H 2.126253 3.100890 2.524031 1.081901 0.000000 6 H 2.124208 2.514925 3.100890 1.083468 1.807697 7 C 3.943451 3.657295 4.832454 3.688096 4.432509 8 H 4.707527 4.332206 5.678692 4.360710 5.125174 9 C 3.868866 3.952696 4.667531 3.312367 3.766556 10 H 4.573638 4.773053 5.394494 3.749191 4.006653 11 H 3.525985 3.795165 4.125277 3.076666 3.372959 12 C 3.688136 3.111909 4.432491 3.943554 4.832540 13 C 3.312306 2.837698 3.766436 3.868799 4.667410 14 H 3.749246 3.127800 4.006599 4.573672 5.394438 15 H 4.360907 3.579236 5.125269 4.707827 5.678962 16 H 3.076362 2.963370 3.372647 3.525620 4.124859 6 7 8 9 10 6 H 0.000000 7 C 3.111864 0.000000 8 H 3.579029 1.094477 0.000000 9 C 2.837661 1.335463 2.112130 0.000000 10 H 3.127588 2.127339 2.479671 1.080088 0.000000 11 H 2.963540 2.134406 3.097828 1.081403 1.804436 12 C 3.657467 1.468275 2.162694 2.490746 3.480714 13 C 3.952694 2.490746 3.405179 3.010576 4.090091 14 H 4.773172 3.480714 4.289311 4.090090 5.169194 15 H 4.332617 2.162694 2.369695 3.405178 4.289310 16 H 3.794856 2.799430 3.859021 2.810177 3.848047 11 12 13 14 15 11 H 0.000000 12 C 2.799430 0.000000 13 C 2.810176 1.335463 0.000000 14 H 3.848046 2.127339 1.080088 0.000000 15 H 3.859021 1.094478 2.112131 2.479672 0.000000 16 H 2.234675 2.134407 1.081404 1.804438 3.097830 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): 4.0772567 2.0943837 1.5620038 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 133.7423011337 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000389 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.716350532654E-01 A.U. after 11 cycles NFock= 10 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 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=9.16D-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 -0.000315818 -0.000298830 0.000030366 2 1 -0.000321309 0.000198283 0.000339915 3 1 0.000269578 0.000204825 -0.000342112 4 6 -0.000315764 0.000298831 0.000030448 5 1 0.000269569 -0.000204716 -0.000342116 6 1 -0.000321320 -0.000198396 0.000339924 7 6 0.000228717 0.000022101 0.000068425 8 1 0.000020186 -0.000004138 0.000029627 9 6 0.000102057 -0.000025409 -0.000090806 10 1 0.000007920 -0.000001563 -0.000005463 11 1 0.000008560 0.000003296 -0.000030118 12 6 0.000229027 -0.000022343 0.000068904 13 6 0.000101895 0.000025611 -0.000091097 14 1 0.000007936 0.000001582 -0.000005415 15 1 0.000020151 0.000004233 0.000029960 16 1 0.000008616 -0.000003368 -0.000030441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342116 RMS 0.000177839 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 = 0.000001011 at pt 95 Maximum DWI gradient std dev = 0.620183989 at pt 96 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18833 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215399 -0.663696 -0.423336 2 1 0 -1.480057 -1.257258 -0.953354 3 1 0 -2.944182 -1.262090 0.106931 4 6 0 -2.215429 0.663708 -0.423216 5 1 0 -2.944239 1.261972 0.107159 6 1 0 -1.480113 1.257399 -0.953126 7 6 0 1.493996 0.734125 -0.227023 8 1 0 2.106074 1.184804 -1.014521 9 6 0 0.827094 1.505307 0.635502 10 1 0 0.854891 2.584633 0.605276 11 1 0 0.205143 1.117456 1.430636 12 6 0 1.494080 -0.734161 -0.226910 13 6 0 0.826997 -1.505286 0.635526 14 1 0 0.854918 -2.584613 0.605468 15 1 0 2.106443 -1.184891 -1.014158 16 1 0 0.204752 -1.117382 1.430406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083495 0.000000 3 H 1.081842 1.807731 0.000000 4 C 1.327404 2.124130 2.126225 0.000000 5 H 2.126225 3.100812 2.524062 1.081842 0.000000 6 H 2.124130 2.514656 3.100813 1.083496 1.807731 7 C 3.968886 3.652144 4.877891 3.715277 4.481990 8 H 4.737255 4.339095 5.722765 4.392786 5.173953 9 C 3.883616 3.934358 4.707483 3.329582 3.815929 10 H 4.586541 4.758301 5.429417 3.764918 4.053509 11 H 3.531110 3.763319 4.163254 3.082503 3.419223 12 C 3.715344 3.105936 4.482000 3.969008 4.877994 13 C 3.329509 2.812215 3.815802 3.883532 4.707346 14 H 3.764997 3.105464 4.053489 4.586590 5.429376 15 H 4.393067 3.587745 5.174130 4.737627 5.723101 16 H 3.082097 2.922407 3.418818 3.530648 4.162747 6 7 8 9 10 6 H 0.000000 7 C 3.105859 0.000000 8 H 3.587447 1.094489 0.000000 9 C 2.812188 1.335450 2.112129 0.000000 10 H 3.105223 2.127335 2.479662 1.080107 0.000000 11 H 2.922669 2.134459 3.097881 1.081429 1.804439 12 C 3.652331 1.468287 2.162706 2.490751 3.480731 13 C 3.934335 2.490751 3.405184 3.010592 4.090125 14 H 4.758428 3.480731 4.289320 4.090125 5.169246 15 H 4.339572 2.162706 2.369696 3.405184 4.289319 16 H 3.762922 2.799518 3.859114 2.810281 3.848173 11 12 13 14 15 11 H 0.000000 12 C 2.799517 0.000000 13 C 2.810280 1.335451 0.000000 14 H 3.848171 2.127335 1.080107 0.000000 15 H 3.859114 1.094489 2.112130 2.479662 0.000000 16 H 2.234838 2.134460 1.081430 1.804440 3.097883 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): 4.0889216 2.0696113 1.5465020 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 133.6048753320 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000392 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000304 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.715728522475E-01 A.U. after 11 cycles NFock= 10 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 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 -0.000305002 -0.000276755 0.000020929 2 1 -0.000314678 0.000183114 0.000298390 3 1 0.000265591 0.000189905 -0.000301799 4 6 -0.000304878 0.000276753 0.000021034 5 1 0.000265555 -0.000189764 -0.000301773 6 1 -0.000314719 -0.000183262 0.000298434 7 6 0.000212271 0.000019012 0.000061964 8 1 0.000018409 -0.000003497 0.000025547 9 6 0.000105906 -0.000021896 -0.000075519 10 1 0.000008249 -0.000001346 -0.000004598 11 1 0.000009112 0.000002711 -0.000025168 12 6 0.000212661 -0.000019316 0.000062575 13 6 0.000105709 0.000022157 -0.000075876 14 1 0.000008269 0.000001370 -0.000004535 15 1 0.000018362 0.000003615 0.000025965 16 1 0.000009184 -0.000002800 -0.000025571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314719 RMS 0.000165572 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 = 0.000000913 at pt 115 Maximum DWI gradient std dev = 0.630294458 at pt 104 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.44936 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231656 -0.663690 -0.422957 2 1 0 -1.473668 -1.257153 -0.920170 3 1 0 -2.983309 -1.262094 0.074191 4 6 0 -2.231680 0.663702 -0.422829 5 1 0 -2.983355 1.261981 0.074435 6 1 0 -1.473713 1.257289 -0.919925 7 6 0 1.505648 0.734132 -0.224697 8 1 0 2.123376 1.184808 -1.007787 9 6 0 0.832511 1.505313 0.632950 10 1 0 0.860544 2.584656 0.602895 11 1 0 0.205117 1.117540 1.423860 12 6 0 1.505764 -0.734167 -0.224556 13 6 0 0.832395 -1.505291 0.632961 14 1 0 0.860601 -2.584636 0.603115 15 1 0 2.123870 -1.184896 -1.007319 16 1 0 0.204614 -1.117466 1.423539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083496 0.000000 3 H 1.081770 1.807704 0.000000 4 C 1.327392 2.124056 2.126186 0.000000 5 H 2.126185 3.100715 2.524076 1.081770 0.000000 6 H 2.124056 2.514442 3.100716 1.083496 1.807704 7 C 3.995078 3.650373 4.921888 3.743239 4.529818 8 H 4.767103 4.348515 5.765088 4.424957 5.220715 9 C 3.899824 3.919421 4.746707 3.348469 3.864192 10 H 4.600633 4.746343 5.463719 3.782067 4.099305 11 H 3.538556 3.735233 4.201229 3.090989 3.465281 12 C 3.743345 3.103934 4.529871 3.995227 4.922011 13 C 3.348382 2.791364 3.864060 3.899715 4.746546 14 H 3.782182 3.087299 4.099331 4.600702 5.463695 15 H 4.425352 3.599319 5.221006 4.767574 5.765514 16 H 3.090448 2.886020 3.464752 3.537960 4.200595 6 7 8 9 10 6 H 0.000000 7 C 3.103808 0.000000 8 H 3.598892 1.094499 0.000000 9 C 2.791344 1.335437 2.112125 0.000000 10 H 3.087012 2.127324 2.479640 1.080125 0.000000 11 H 2.886404 2.134507 3.097926 1.081447 1.804438 12 C 3.650577 1.468299 2.162721 2.490755 3.480743 13 C 3.919367 2.490755 3.405190 3.010604 4.090155 14 H 4.746478 3.480743 4.289325 4.090154 5.169292 15 H 4.349081 2.162721 2.369704 3.405190 4.289325 16 H 3.734710 2.799604 3.859204 2.810383 3.848299 11 12 13 14 15 11 H 0.000000 12 C 2.799603 0.000000 13 C 2.810381 1.335437 0.000000 14 H 3.848297 2.127324 1.080125 0.000000 15 H 3.859204 1.094500 2.112127 2.479641 0.000000 16 H 2.235006 2.134509 1.081449 1.804440 3.097929 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): 4.0997444 2.0439470 1.5306073 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 133.4568195563 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000395 0.000000 -0.000051 Rot= 1.000000 0.000000 0.000278 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.715159523439E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000291154 -0.000249850 0.000011083 2 1 -0.000298217 0.000164925 0.000254795 3 1 0.000252020 0.000171469 -0.000258844 4 6 -0.000290926 0.000249840 0.000011229 5 1 0.000251943 -0.000171276 -0.000258774 6 1 -0.000298303 -0.000165130 0.000254888 7 6 0.000194487 0.000015317 0.000054177 8 1 0.000016773 -0.000002767 0.000020944 9 6 0.000108168 -0.000017747 -0.000058989 10 1 0.000008489 -0.000001102 -0.000003650 11 1 0.000009248 0.000002083 -0.000019894 12 6 0.000194989 -0.000015694 0.000054959 13 6 0.000107919 0.000018079 -0.000059427 14 1 0.000008514 0.000001131 -0.000003569 15 1 0.000016720 0.000002912 0.000021468 16 1 0.000009331 -0.000002190 -0.000020394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298303 RMS 0.000150858 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 = 0.000000796 at pt 125 Maximum DWI gradient std dev = 0.617919447 at pt 114 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.71040 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248622 -0.663686 -0.423035 2 1 0 -1.470582 -1.257075 -0.888313 3 1 0 -3.020534 -1.262092 0.041875 4 6 0 -2.248636 0.663696 -0.422892 5 1 0 -3.020562 1.261984 0.042146 6 1 0 -1.470607 1.257203 -0.888038 7 6 0 1.517244 0.734138 -0.222437 8 1 0 2.139834 1.184816 -1.001679 9 6 0 0.838685 1.505315 0.630909 10 1 0 0.866884 2.584675 0.600963 11 1 0 0.206655 1.117623 1.418175 12 6 0 1.517405 -0.734174 -0.222257 13 6 0 0.838543 -1.505292 0.630902 14 1 0 0.866983 -2.584653 0.601223 15 1 0 2.140506 -1.184905 -1.001062 16 1 0 0.205991 -1.117544 1.417723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083485 0.000000 3 H 1.081702 1.807657 0.000000 4 C 1.327382 2.123993 2.126145 0.000000 5 H 2.126144 3.100621 2.524076 1.081701 0.000000 6 H 2.123994 2.514278 3.100622 1.083486 1.807657 7 C 4.021927 3.651770 4.964496 3.771869 4.576058 8 H 4.796909 4.360136 5.805666 4.457043 5.265473 9 C 3.917503 3.907884 4.785298 3.369032 3.911475 10 H 4.615929 4.737166 5.497474 3.800646 4.144155 11 H 3.548450 3.711092 4.239339 3.102262 3.511299 12 C 3.772034 3.105661 4.576173 4.022109 4.964645 13 C 3.368927 2.775192 3.911340 3.917355 4.785095 14 H 3.800817 3.073335 4.144252 4.616022 5.497470 15 H 4.457603 3.613569 5.265929 4.797518 5.806218 16 H 3.101532 2.854500 3.510600 3.547657 4.238514 6 7 8 9 10 6 H 0.000000 7 C 3.105459 0.000000 8 H 3.612954 1.094508 0.000000 9 C 2.775174 1.335424 2.112121 0.000000 10 H 3.072974 2.127309 2.479610 1.080144 0.000000 11 H 2.855050 2.134551 3.097965 1.081459 1.804434 12 C 3.651994 1.468311 2.162738 2.490756 3.480751 13 C 3.907778 2.490756 3.405196 3.010607 4.090175 14 H 4.737307 3.480750 4.289329 4.090174 5.169328 15 H 4.360826 2.162739 2.369722 3.405195 4.289328 16 H 3.710383 2.799685 3.859290 2.810475 3.848416 11 12 13 14 15 11 H 0.000000 12 C 2.799684 0.000000 13 C 2.810473 1.335424 0.000000 14 H 3.848413 2.127309 1.080144 0.000000 15 H 3.859290 1.094509 2.112122 2.479611 0.000000 16 H 2.235167 2.134553 1.081461 1.804436 3.097968 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): 4.1095648 2.0175108 1.5143933 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 133.2981689839 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000394 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000252 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.714644817624E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000273071 -0.000223839 0.000002525 2 1 -0.000278487 0.000147522 0.000215357 3 1 0.000235570 0.000153518 -0.000219596 4 6 -0.000272685 0.000223814 0.000002733 5 1 0.000235424 -0.000153238 -0.000219463 6 1 -0.000278647 -0.000147820 0.000215516 7 6 0.000175463 0.000011526 0.000045669 8 1 0.000015197 -0.000002043 0.000016334 9 6 0.000107587 -0.000013498 -0.000043236 10 1 0.000008513 -0.000000854 -0.000002744 11 1 0.000008987 0.000001489 -0.000014864 12 6 0.000176130 -0.000011995 0.000046688 13 6 0.000107254 0.000013925 -0.000043786 14 1 0.000008547 0.000000889 -0.000002638 15 1 0.000015143 0.000002223 0.000016998 16 1 0.000009076 -0.000001618 -0.000015492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278647 RMS 0.000136209 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 = 0.000000647 at pt 127 Maximum DWI gradient std dev = 0.586142965 at pt 128 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.97147 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266164 -0.663683 -0.423544 2 1 0 -1.470299 -1.257020 -0.857682 3 1 0 -3.056083 -1.262084 0.009939 4 6 0 -2.266161 0.663690 -0.423375 5 1 0 -3.056078 1.261982 0.010259 6 1 0 -1.470290 1.257134 -0.857356 7 6 0 1.528693 0.734144 -0.220287 8 1 0 2.155323 1.184827 -0.996295 9 6 0 0.845565 1.505313 0.629393 10 1 0 0.873859 2.584689 0.599491 11 1 0 0.209729 1.117701 1.413635 12 6 0 1.528922 -0.734180 -0.220048 13 6 0 0.845385 -1.505286 0.629360 14 1 0 0.874019 -2.584663 0.599814 15 1 0 2.156259 -1.184920 -0.995453 16 1 0 0.208825 -1.117616 1.412990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083478 0.000000 3 H 1.081648 1.807623 0.000000 4 C 1.327373 2.123945 2.126110 0.000000 5 H 2.126108 3.100546 2.524066 1.081647 0.000000 6 H 2.123946 2.514155 3.100549 1.083479 1.807624 7 C 4.049218 3.655812 5.005807 3.800937 4.620810 8 H 4.826445 4.373439 5.844538 4.488801 5.308277 9 C 3.936506 3.899373 4.823388 3.391090 3.957949 10 H 4.632307 4.730451 5.530794 3.820500 4.188216 11 H 3.560702 3.690620 4.277764 3.116210 3.557496 12 C 3.801192 3.110510 4.621023 4.049449 5.005989 13 C 3.390963 2.763209 3.957813 3.936295 4.823118 14 H 3.820755 3.063129 4.188421 4.632433 5.530815 15 H 4.489609 3.629891 5.308981 4.827259 5.845275 16 H 3.115202 2.827516 3.556551 3.559613 4.276650 6 7 8 9 10 6 H 0.000000 7 C 3.110189 0.000000 8 H 3.628994 1.094518 0.000000 9 C 2.763187 1.335411 2.112117 0.000000 10 H 3.062652 2.127290 2.479576 1.080161 0.000000 11 H 2.828304 2.134591 3.097999 1.081465 1.804426 12 C 3.656059 1.468323 2.162758 2.490754 3.480753 13 C 3.899184 2.490754 3.405202 3.010599 4.090184 14 H 4.730595 3.480753 4.289331 4.090182 5.169353 15 H 4.374306 2.162759 2.369747 3.405201 4.289330 16 H 3.689625 2.799760 3.859371 2.810555 3.848521 11 12 13 14 15 11 H 0.000000 12 C 2.799759 0.000000 13 C 2.810552 1.335411 0.000000 14 H 3.848517 2.127290 1.080161 0.000000 15 H 3.859371 1.094519 2.112119 2.479576 0.000000 16 H 2.235317 2.134594 1.081467 1.804430 3.098004 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): 4.1183363 1.9905742 1.4980018 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 133.1305962700 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000390 0.000000 -0.000051 Rot= 1.000000 0.000000 0.000228 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.714183459437E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.04D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 -0.000250982 -0.000202739 -0.000003878 2 1 -0.000261158 0.000133497 0.000183238 3 1 0.000221984 0.000138915 -0.000187432 4 6 -0.000250357 0.000202688 -0.000003578 5 1 0.000221727 -0.000138494 -0.000187213 6 1 -0.000261437 -0.000133948 0.000183491 7 6 0.000155554 0.000008054 0.000037058 8 1 0.000013594 -0.000001395 0.000012092 9 6 0.000103963 -0.000009583 -0.000029498 10 1 0.000008281 -0.000000622 -0.000001960 11 1 0.000008450 0.000000977 -0.000010428 12 6 0.000156471 -0.000008641 0.000038425 13 6 0.000103493 0.000010139 -0.000030216 14 1 0.000008330 0.000000664 -0.000001819 15 1 0.000013551 0.000001619 0.000012951 16 1 0.000008535 -0.000001133 -0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261437 RMS 0.000123400 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 = 0.000000494 at pt 155 Maximum DWI gradient std dev = 0.626124697 at pt 136 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.23260 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284119 -0.663683 -0.424440 2 1 0 -1.472258 -1.256985 -0.827929 3 1 0 -3.090198 -1.262072 -0.021874 4 6 0 -2.284087 0.663683 -0.424227 5 1 0 -3.090137 1.261979 -0.021470 6 1 0 -1.472190 1.257076 -0.827515 7 6 0 1.539899 0.734149 -0.218293 8 1 0 2.169726 1.184840 -0.991718 9 6 0 0.853074 1.505309 0.628391 10 1 0 0.881385 2.584700 0.598465 11 1 0 0.214279 1.117777 1.410265 12 6 0 1.540234 -0.734185 -0.217961 13 6 0 0.852831 -1.505275 0.628318 14 1 0 0.881639 -2.584667 0.598886 15 1 0 2.171073 -1.184938 -0.990526 16 1 0 0.213002 -1.117679 1.409319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083480 0.000000 3 H 1.081615 1.807617 0.000000 4 C 1.327366 2.123913 2.126084 0.000000 5 H 2.126082 3.100498 2.524051 1.081614 0.000000 6 H 2.123914 2.514060 3.100502 1.083482 1.807618 7 C 4.076708 3.661880 5.045917 3.830176 4.664180 8 H 4.855469 4.387868 5.881732 4.519967 5.349157 9 C 3.956635 3.893367 4.861135 3.414399 4.003803 10 H 4.649597 4.725757 5.563808 3.841409 4.231654 11 H 3.575155 3.673338 4.316743 3.132633 3.604139 12 C 3.830572 3.117770 4.664549 4.077010 5.046149 13 C 3.414240 2.754695 4.003670 3.956322 4.860753 14 H 3.841797 3.056039 4.232032 4.649770 5.563860 15 H 4.521161 3.647669 5.350253 4.856598 5.882755 16 H 3.131197 2.804422 3.602817 3.573597 4.315166 6 7 8 9 10 6 H 0.000000 7 C 3.117256 0.000000 8 H 3.646331 1.094527 0.000000 9 C 2.754657 1.335399 2.112114 0.000000 10 H 3.055377 2.127269 2.479538 1.080178 0.000000 11 H 2.805573 2.134629 3.098030 1.081465 1.804416 12 C 3.662155 1.468335 2.162780 2.490750 3.480752 13 C 3.893040 2.490750 3.405209 3.010584 4.090184 14 H 4.725899 3.480752 4.289332 4.090182 5.169368 15 H 4.389006 2.162781 2.369779 3.405208 4.289331 16 H 3.671888 2.799830 3.859448 2.810624 3.848615 11 12 13 14 15 11 H 0.000000 12 C 2.799829 0.000000 13 C 2.810621 1.335399 0.000000 14 H 3.848610 2.127268 1.080178 0.000000 15 H 3.859448 1.094529 2.112117 2.479539 0.000000 16 H 2.235457 2.134632 1.081468 1.804420 3.098036 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): 4.1260740 1.9634407 1.4815855 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 132.9563965063 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_IRC_PM6.chk" B after Tr= -0.000383 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713773625503E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000225958 -0.000188193 -0.000008076 2 1 -0.000249396 0.000123840 0.000158708 3 1 0.000214429 0.000128867 -0.000162785 4 6 -0.000224946 0.000188099 -0.000007630 5 1 0.000213985 -0.000128207 -0.000162436 6 1 -0.000249873 -0.000124545 0.000159099 7 6 0.000135214 0.000005071 0.000028726 8 1 0.000011933 -0.000000848 0.000008366 9 6 0.000097778 -0.000006188 -0.000018128 10 1 0.000007820 -0.000000417 -0.000001322 11 1 0.000007761 0.000000560 -0.000006680 12 6 0.000136539 -0.000005816 0.000030623 13 6 0.000097077 0.000006928 -0.000019105 14 1 0.000007893 0.000000468 -0.000001129 15 1 0.000011933 0.000001129 0.000009503 16 1 0.000007812 -0.000000748 -0.000007734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249873 RMS 0.000113245 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 = 0.000000429 at pt 173 Maximum DWI gradient std dev = 0.623530955 at pt 156 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49378 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001460 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 -11.49378 2 -0.04144 -11.23260 3 -0.04140 -10.97147 4 -0.04135 -10.71040 5 -0.04129 -10.44936 6 -0.04123 -10.18833 7 -0.04116 -9.92725 8 -0.04109 -9.66611 9 -0.04102 -9.40491 10 -0.04094 -9.14370 11 -0.04086 -8.88250 12 -0.04078 -8.62135 13 -0.04069 -8.36023 14 -0.04060 -8.09912 15 -0.04049 -7.83800 16 -0.04037 -7.57684 17 -0.04024 -7.31563 18 -0.04008 -7.05440 19 -0.03989 -6.79314 20 -0.03967 -6.53186 21 -0.03941 -6.27058 22 -0.03910 -6.00929 23 -0.03874 -5.74799 24 -0.03832 -5.48669 25 -0.03782 -5.22540 26 -0.03724 -4.96411 27 -0.03657 -4.70281 28 -0.03578 -4.44152 29 -0.03487 -4.18022 30 -0.03382 -3.91892 31 -0.03261 -3.65762 32 -0.03122 -3.39631 33 -0.02965 -3.13500 34 -0.02788 -2.87369 35 -0.02589 -2.61238 36 -0.02368 -2.35107 37 -0.02124 -2.08976 38 -0.01858 -1.82847 39 -0.01570 -1.56719 40 -0.01264 -1.30593 41 -0.00946 -1.04469 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00132 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78383 49 -0.02127 1.04509 50 -0.03115 1.30635 51 -0.04159 1.56762 52 -0.05222 1.82889 53 -0.06275 2.09017 54 -0.07290 2.35145 55 -0.08244 2.61274 56 -0.09110 2.87403 57 -0.09859 3.13530 58 -0.10461 3.39653 59 -0.10886 3.65746 60 -0.11120 3.91537 61 -0.11226 4.16575 62 -0.11300 4.42637 63 -0.11358 4.68765 64 -0.11401 4.94896 65 -0.11432 5.21029 66 -0.11452 5.47162 67 -0.11462 5.73298 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 67 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 -2.284119 -0.663683 -0.424440 2 1 0 -1.472258 -1.256985 -0.827929 3 1 0 -3.090198 -1.262072 -0.021874 4 6 0 -2.284087 0.663683 -0.424227 5 1 0 -3.090137 1.261979 -0.021470 6 1 0 -1.472190 1.257076 -0.827515 7 6 0 1.539899 0.734149 -0.218293 8 1 0 2.169726 1.184840 -0.991718 9 6 0 0.853074 1.505309 0.628391 10 1 0 0.881385 2.584700 0.598465 11 1 0 0.214279 1.117777 1.410265 12 6 0 1.540234 -0.734185 -0.217961 13 6 0 0.852831 -1.505275 0.628318 14 1 0 0.881639 -2.584667 0.598886 15 1 0 2.171073 -1.184938 -0.990526 16 1 0 0.213002 -1.117679 1.409319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083480 0.000000 3 H 1.081615 1.807617 0.000000 4 C 1.327366 2.123913 2.126084 0.000000 5 H 2.126082 3.100498 2.524051 1.081614 0.000000 6 H 2.123914 2.514060 3.100502 1.083482 1.807618 7 C 4.076708 3.661880 5.045917 3.830176 4.664180 8 H 4.855469 4.387868 5.881732 4.519967 5.349157 9 C 3.956635 3.893367 4.861135 3.414399 4.003803 10 H 4.649597 4.725757 5.563808 3.841409 4.231654 11 H 3.575155 3.673338 4.316743 3.132633 3.604139 12 C 3.830572 3.117770 4.664549 4.077010 5.046149 13 C 3.414240 2.754695 4.003670 3.956322 4.860753 14 H 3.841797 3.056039 4.232032 4.649770 5.563860 15 H 4.521161 3.647669 5.350253 4.856598 5.882755 16 H 3.131197 2.804422 3.602817 3.573597 4.315166 6 7 8 9 10 6 H 0.000000 7 C 3.117256 0.000000 8 H 3.646331 1.094527 0.000000 9 C 2.754657 1.335399 2.112114 0.000000 10 H 3.055377 2.127269 2.479538 1.080178 0.000000 11 H 2.805573 2.134629 3.098030 1.081465 1.804416 12 C 3.662155 1.468335 2.162780 2.490750 3.480752 13 C 3.893040 2.490750 3.405209 3.010584 4.090184 14 H 4.725899 3.480752 4.289332 4.090182 5.169368 15 H 4.389006 2.162781 2.369779 3.405208 4.289331 16 H 3.671888 2.799830 3.859448 2.810624 3.848615 11 12 13 14 15 11 H 0.000000 12 C 2.799829 0.000000 13 C 2.810621 1.335399 0.000000 14 H 3.848610 2.127268 1.080178 0.000000 15 H 3.859448 1.094529 2.112117 2.479539 0.000000 16 H 2.235457 2.134632 1.081468 1.804420 3.098036 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): 4.1260740 1.9634407 1.4815855 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03529 -0.98159 -0.94045 -0.80941 -0.75193 Alpha occ. eigenvalues -- -0.67605 -0.62067 -0.58435 -0.55036 -0.52653 Alpha occ. eigenvalues -- -0.52075 -0.45565 -0.43937 -0.43823 -0.43670 Alpha occ. eigenvalues -- -0.38746 -0.35090 Alpha virt. eigenvalues -- 0.01105 0.04683 0.07398 0.16151 0.19007 Alpha virt. eigenvalues -- 0.20554 0.21365 0.21529 0.21587 0.21614 Alpha virt. eigenvalues -- 0.23048 0.23258 0.23403 0.23624 0.24350 Alpha virt. eigenvalues -- 0.24359 0.24552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288683 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851770 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859892 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288673 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859893 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851771 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862939 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.324412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852586 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845157 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114568 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 C 4.324415 0.000000 0.000000 0.000000 14 H 0.000000 0.852586 0.000000 0.000000 15 H 0.000000 0.000000 0.862938 0.000000 16 H 0.000000 0.000000 0.000000 0.845151 Mulliken charges: 1 1 C -0.288683 2 H 0.148230 3 H 0.140108 4 C -0.288673 5 H 0.140107 6 H 0.148229 7 C -0.114566 8 H 0.137061 9 C -0.324412 10 H 0.147414 11 H 0.154843 12 C -0.114568 13 C -0.324415 14 H 0.147414 15 H 0.137062 16 H 0.154849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000346 4 C -0.000337 7 C 0.022495 9 C -0.022155 12 C 0.022494 13 C -0.022151 APT charges: 1 1 C -0.288683 2 H 0.148230 3 H 0.140108 4 C -0.288673 5 H 0.140107 6 H 0.148229 7 C -0.114566 8 H 0.137061 9 C -0.324412 10 H 0.147414 11 H 0.154843 12 C -0.114568 13 C -0.324415 14 H 0.147414 15 H 0.137062 16 H 0.154849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000346 4 C -0.000337 7 C 0.022495 9 C -0.022155 12 C 0.022494 13 C -0.022151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0864 Y= 0.0000 Z= -0.0383 Tot= 0.0945 N-N= 1.329563965063D+02 E-N=-2.239641991368D+02 KE=-2.079449524162D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.024 0.002 52.735 -15.608 0.004 24.008 This type of calculation cannot be archived. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 14:16:27 2016.