Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13808. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.ch k 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 1.17568 -1.02703 0. C 1.18153 -2.43819 -0.00001 C 0.30383 -3.14645 0.79472 C -1.53557 -2.43369 0.03074 C -1.5407 -1.05193 0.03116 C 0.29201 -0.32606 0.79478 H 1.75965 -0.50731 -0.75908 H 1.76987 -2.953 -0.75909 H 0.1941 -4.21723 0.68579 H -1.36937 -2.98517 -0.88676 H -1.37955 -0.4988 -0.88631 H -0.02208 -0.6975 1.76528 H -2.07004 -0.49814 0.79642 H -2.06043 -2.9921 0.79565 H -0.01368 -2.77757 1.76505 H 0.17397 0.74391 0.68615 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 1.175676 -1.027027 0.000000 2 6 0 1.181534 -2.438191 -0.000012 3 6 0 0.303835 -3.146448 0.794722 4 6 0 -1.535568 -2.433692 0.030735 5 6 0 -1.540698 -1.051931 0.031155 6 6 0 0.292015 -0.326061 0.794781 7 1 0 1.759650 -0.507307 -0.759083 8 1 0 1.769871 -2.953003 -0.759094 9 1 0 0.194096 -4.217233 0.685789 10 1 0 -1.369366 -2.985172 -0.886761 11 1 0 -1.379545 -0.498803 -0.886306 12 1 0 -0.022075 -0.697503 1.765282 13 1 0 -2.070037 -0.498143 0.796421 14 1 0 -2.060426 -2.992097 0.795650 15 1 0 -0.013677 -2.777574 1.765050 16 1 0 0.173971 0.743913 0.686147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411176 0.000000 3 C 2.425621 1.379705 0.000000 4 C 3.054586 2.717280 2.115443 0.000000 5 C 2.716667 3.055034 2.893499 1.381771 0.000000 6 C 1.379814 2.425703 2.820412 2.892392 2.113965 7 H 1.089652 2.153769 3.390984 3.897850 3.437061 8 H 2.153758 1.089668 2.145000 3.437941 3.898517 9 H 3.407524 2.147172 1.081892 2.569407 3.668405 10 H 3.331353 2.755468 2.377603 1.083306 2.146939 11 H 2.755669 3.332547 3.559445 2.146882 1.083354 12 H 2.158568 2.755890 2.654343 2.883343 2.332173 13 H 3.383586 3.869213 3.556514 2.149019 1.082826 14 H 3.868710 3.383814 2.369294 1.082768 2.149143 15 H 2.755790 2.158507 1.085550 2.332864 2.883753 16 H 2.147193 3.407607 3.894042 3.667324 2.567910 6 7 8 9 10 6 C 0.000000 7 H 2.145063 0.000000 8 H 3.391078 2.445717 0.000000 9 H 3.893929 4.278103 2.483753 0.000000 10 H 3.557898 3.993352 3.141997 2.536790 0.000000 11 H 2.376974 3.141783 3.994759 4.332961 2.486390 12 H 1.085585 3.095664 3.830251 3.687890 3.752593 13 H 2.368313 4.133543 4.815689 4.355476 3.083724 14 H 3.555521 4.815014 4.133997 2.568248 1.818823 15 H 2.654201 3.830150 3.095662 1.811240 2.985480 16 H 1.081933 2.483670 4.278178 4.961187 4.331513 11 12 13 14 15 11 H 0.000000 12 H 2.985486 0.000000 13 H 1.818887 2.274332 0.000000 14 H 3.083681 3.218730 2.493973 0.000000 15 H 3.753409 2.080088 3.219109 2.274849 0.000000 16 H 2.535816 1.811255 2.567184 4.354571 3.687833 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): 4.3992841 3.8662035 2.4556971 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 144.0481525239 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) = 0.112860271748 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280292 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862502 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865320 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 H 0.000000 0.862542 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.154017 2 C -0.153762 3 C -0.268605 4 C -0.280401 5 C -0.280292 6 C -0.268341 7 H 0.137513 8 H 0.137498 9 H 0.134680 10 H 0.143868 11 H 0.143867 12 H 0.149202 13 H 0.137456 14 H 0.137458 15 H 0.149220 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016503 2 C -0.016264 3 C 0.015295 4 C 0.000925 5 C 0.001030 6 C 0.015518 APT charges: 1 1 C -0.154017 2 C -0.153762 3 C -0.268605 4 C -0.280401 5 C -0.280292 6 C -0.268341 7 H 0.137513 8 H 0.137498 9 H 0.134680 10 H 0.143868 11 H 0.143867 12 H 0.149202 13 H 0.137456 14 H 0.137458 15 H 0.149220 16 H 0.134656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016503 2 C -0.016264 3 C 0.015295 4 C 0.000925 5 C 0.001030 6 C 0.015518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0011 Z= 0.1479 Tot= 0.5518 N-N= 1.440481525239D+02 E-N=-2.461461561172D+02 KE=-2.102705874537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -0.024 60.146 -7.648 -0.034 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 -0.000030140 -0.000009558 0.000029742 2 6 -0.000015177 0.000034530 -0.000002322 3 6 0.000008127 0.000000330 0.000001092 4 6 0.000013584 0.000051172 0.000000460 5 6 -0.000035621 -0.000067751 -0.000007448 6 6 0.000061313 -0.000004619 -0.000015602 7 1 0.000004397 0.000002951 0.000005447 8 1 0.000000671 -0.000002098 0.000003035 9 1 0.000013901 -0.000006720 0.000000584 10 1 -0.000017030 0.000002319 -0.000003363 11 1 -0.000005364 -0.000003542 0.000006245 12 1 0.000024203 0.000004379 0.000007256 13 1 -0.000030281 -0.000000784 -0.000022154 14 1 -0.000017269 0.000003358 -0.000008251 15 1 0.000009874 -0.000005470 0.000005048 16 1 0.000014812 0.000001503 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067751 RMS 0.000020227 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 1.232412 0.704491 -0.283021 2 6 0 1.238222 -0.694984 -0.283030 3 6 0 0.341627 -1.404297 0.509425 4 6 0 -1.464293 -0.703572 -0.243548 5 6 0 -1.469455 0.692790 -0.243117 6 6 0 0.329819 1.406361 0.509474 7 1 0 1.819960 1.232723 -1.033169 8 1 0 1.830197 -1.218275 -1.033187 9 1 0 0.243953 -2.476706 0.401558 10 1 0 -1.324306 -1.245200 -1.171781 11 1 0 -1.334489 1.235853 -1.171322 12 1 0 0.046311 1.043807 1.493508 13 1 0 -2.025200 1.236504 0.511295 14 1 0 -2.015606 -1.252114 0.510526 15 1 0 0.054731 -1.044056 1.493281 16 1 0 0.223885 2.478066 0.401933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399487 0.000000 3 C 2.422490 1.391040 0.000000 4 C 3.042436 2.702817 2.078300 0.000000 5 C 2.702187 3.042865 2.871256 1.396372 0.000000 6 C 1.391166 2.422583 2.810683 2.870139 2.076768 7 H 1.089479 2.148763 3.393957 3.893463 3.425779 8 H 2.148750 1.089497 2.151766 3.426677 3.894109 9 H 3.400840 2.152153 1.082237 2.545244 3.660202 10 H 3.335865 2.767519 2.372151 1.083777 2.153901 11 H 2.767744 3.337069 3.550305 2.153830 1.083835 12 H 2.162874 2.756834 2.654966 2.890091 2.331658 13 H 3.394998 3.874471 3.546224 2.155992 1.083335 14 H 3.873970 3.395221 2.362141 1.083269 2.156133 15 H 2.756737 2.162818 1.086303 2.332368 2.890477 16 H 2.152175 3.400926 3.885636 3.659155 2.543758 6 7 8 9 10 6 C 0.000000 7 H 2.151840 0.000000 8 H 3.394061 2.451020 0.000000 9 H 3.885515 4.278096 2.481594 0.000000 10 H 3.548735 4.005711 3.157661 2.539968 0.000000 11 H 2.371512 3.157474 4.007127 4.329956 2.481073 12 H 1.086345 3.092833 3.831899 3.691264 3.771195 13 H 2.361137 4.143747 4.824464 4.353048 3.079424 14 H 3.545210 4.823793 4.144201 2.572374 1.818819 15 H 2.654825 3.831802 3.092842 1.811118 3.007451 16 H 1.082284 2.481502 4.278171 4.954813 4.328531 11 12 13 14 15 11 H 0.000000 12 H 3.007459 0.000000 13 H 1.818869 2.300660 0.000000 14 H 3.079369 3.238674 2.488637 0.000000 15 H 3.772005 2.087880 3.239038 2.301172 0.000000 16 H 2.539046 1.811124 2.571346 4.352167 3.691206 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): 4.4150983 3.9046764 2.4737222 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 144.1657148346 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.103830 3.283127 -0.530407 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) = 0.111553004510 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.29D-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 0.002128179 -0.005695935 -0.002580757 2 6 0.002097134 0.005738788 -0.002611086 3 6 -0.015805059 0.003605371 -0.003210295 4 6 0.014031790 -0.008049872 0.005653214 5 6 0.013937426 0.008143652 0.005654809 6 6 -0.015742190 -0.003736249 -0.003235383 7 1 0.000445080 0.000186013 0.000573364 8 1 0.000442622 -0.000181362 0.000570568 9 1 -0.000244568 0.000196628 -0.000173273 10 1 -0.000874639 0.000319067 -0.000226475 11 1 -0.000861945 -0.000327656 -0.000215918 12 1 0.001171300 0.000432816 0.000485088 13 1 -0.000827963 -0.000327345 -0.000504823 14 1 -0.000817649 0.000323576 -0.000490667 15 1 0.001160113 -0.000424106 0.000483981 16 1 -0.000239633 -0.000203388 -0.000172348 ------------------------------------------------------------------- Cartesian Forces: Max 0.015805059 RMS 0.005058271 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 = 0.000020190 at pt 45 Maximum DWI gradient std dev = 0.028354716 at pt 34 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 0.26131 # 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 1.234707 0.698319 -0.285812 2 6 0 1.240459 -0.688776 -0.285836 3 6 0 0.324329 -1.400352 0.505630 4 6 0 -1.448821 -0.712173 -0.237276 5 6 0 -1.454090 0.701486 -0.236849 6 6 0 0.312588 1.402287 0.505676 7 1 0 1.826384 1.235550 -1.025768 8 1 0 1.836600 -1.221038 -1.025820 9 1 0 0.241173 -2.474496 0.399391 10 1 0 -1.335846 -1.241919 -1.176261 11 1 0 -1.345894 1.232465 -1.175758 12 1 0 0.061297 1.049003 1.502177 13 1 0 -2.037395 1.233114 0.505671 14 1 0 -2.027674 -1.248801 0.505038 15 1 0 0.069621 -1.049134 1.501937 16 1 0 0.221163 2.475834 0.399783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387107 0.000000 3 C 2.420658 1.404298 0.000000 4 C 3.032024 2.689821 2.041950 0.000000 5 C 2.689245 3.032462 2.851626 1.413669 0.000000 6 C 1.404395 2.420739 2.802663 2.850523 2.040494 7 H 1.089144 2.143324 3.398430 3.891313 3.416010 8 H 2.143319 1.089157 2.159735 3.416832 3.891942 9 H 3.394608 2.157986 1.082583 2.523333 3.655897 10 H 3.341432 2.781398 2.368552 1.084015 2.161782 11 H 2.781514 3.342507 3.542376 2.161703 1.084064 12 H 2.167204 2.758132 2.657373 2.899637 2.332675 13 H 3.408680 3.881298 3.537355 2.163916 1.083609 14 H 3.880702 3.408783 2.356880 1.083545 2.164028 15 H 2.758090 2.167222 1.086673 2.333253 2.899955 16 H 2.157979 3.394672 3.879003 3.654871 2.521921 6 7 8 9 10 6 C 0.000000 7 H 2.159792 0.000000 8 H 3.398517 2.456608 0.000000 9 H 3.878896 4.278833 2.479470 0.000000 10 H 3.540914 4.019975 3.176080 2.547335 0.000000 11 H 2.367831 3.175824 4.021247 4.329138 2.474404 12 H 1.086725 3.088825 3.833478 3.696422 3.791354 13 H 2.356064 4.156212 4.834890 4.353107 3.073574 14 H 3.536254 4.834163 4.156550 2.580921 1.818087 15 H 2.657260 3.833444 3.088903 1.810164 3.030718 16 H 1.082625 2.479362 4.278883 4.950371 4.327804 11 12 13 14 15 11 H 0.000000 12 H 3.030706 0.000000 13 H 1.818069 2.330542 0.000000 14 H 3.073529 3.261593 2.481935 0.000000 15 H 3.792021 2.098153 3.262011 2.330733 0.000000 16 H 2.546364 1.810159 2.580049 4.352155 3.696364 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): 4.4261230 3.9383346 2.4887327 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 144.2413890461 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000203 -0.000001 0.000163 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) = 0.107298086725 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.62D-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 0.004076386 -0.010434330 -0.005165648 2 6 0.003983873 0.010476729 -0.005168571 3 6 -0.032922156 0.007722286 -0.007419373 4 6 0.029537188 -0.016154012 0.012078920 5 6 0.029408470 0.016365622 0.012086463 6 6 -0.032858433 -0.007973187 -0.007422383 7 1 0.001042226 0.000456985 0.001255896 8 1 0.001043515 -0.000447820 0.001254084 9 1 -0.000490116 0.000405192 -0.000361715 10 1 -0.001764170 0.000629986 -0.000541562 11 1 -0.001756458 -0.000645405 -0.000541440 12 1 0.002356238 0.000883984 0.001117736 13 1 -0.001766902 -0.000654998 -0.000970343 14 1 -0.001767654 0.000640275 -0.000963773 15 1 0.002359073 -0.000863825 0.001120389 16 1 -0.000481081 -0.000407484 -0.000358681 ------------------------------------------------------------------- Cartesian Forces: Max 0.032922156 RMS 0.010505934 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 = 0.000013462 at pt 17 Maximum DWI gradient std dev = 0.010502589 at pt 17 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.52261 # 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 1.236831 0.692969 -0.288539 2 6 0 1.242536 -0.683405 -0.288564 3 6 0 0.306937 -1.396325 0.501602 4 6 0 -1.433189 -0.720639 -0.230845 5 6 0 -1.438524 0.710065 -0.230415 6 6 0 0.295229 1.398128 0.501647 7 1 0 1.833320 1.238644 -1.017730 8 1 0 1.843548 -1.224071 -1.017791 9 1 0 0.238137 -2.472163 0.397147 10 1 0 -1.346744 -1.238114 -1.180069 11 1 0 -1.356749 1.228561 -1.179561 12 1 0 0.075807 1.054400 1.509713 13 1 0 -2.048832 1.229186 0.499973 14 1 0 -2.039120 -1.244965 0.499370 15 1 0 0.084158 -1.054408 1.509488 16 1 0 0.218183 2.473489 0.397558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376387 0.000000 3 C 2.419541 1.417026 0.000000 4 C 3.021692 2.676606 2.005260 0.000000 5 C 2.676040 3.022122 2.831847 1.430714 0.000000 6 C 1.417130 2.419629 2.794478 2.830751 2.003808 7 H 1.088705 2.138920 3.403127 3.889480 3.406497 8 H 2.138915 1.088718 2.167810 3.407306 3.890095 9 H 3.389044 2.163024 1.083085 2.501108 3.651247 10 H 3.346456 2.794075 2.363834 1.084564 2.169255 11 H 2.794179 3.347503 3.533297 2.169168 1.084622 12 H 2.170787 2.759533 2.660030 2.908157 2.332339 13 H 3.421236 3.887531 3.527458 2.171389 1.084172 14 H 3.886933 3.421324 2.350936 1.084105 2.171508 15 H 2.759508 2.170823 1.087369 2.332916 2.908467 16 H 2.163013 3.389107 3.872230 3.650257 2.499738 6 7 8 9 10 6 C 0.000000 7 H 2.167871 0.000000 8 H 3.403221 2.462736 0.000000 9 H 3.872123 4.279787 2.477323 0.000000 10 H 3.531858 4.034041 3.194447 2.553887 0.000000 11 H 2.363101 3.194187 4.035279 4.327243 2.466695 12 H 1.087424 3.083952 3.834659 3.701459 3.809750 13 H 2.350142 4.168286 4.844863 4.352102 3.066437 14 H 3.526349 4.844141 4.168612 2.588893 1.816576 15 H 2.659930 3.834642 3.084052 1.808602 3.052039 16 H 1.083130 2.477206 4.279834 4.945693 4.325957 11 12 13 14 15 11 H 0.000000 12 H 3.052007 0.000000 13 H 1.816539 2.358859 0.000000 14 H 3.066394 3.283411 2.474170 0.000000 15 H 3.810400 2.108825 3.283834 2.359016 0.000000 16 H 2.552952 1.808583 2.588076 4.351171 3.701406 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): 4.4373625 3.9731641 2.5036184 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 144.3276605300 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000156 0.000000 0.000164 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) = 0.100377574716 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=2.88D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.35D-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=2.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.84D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.85D-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 0.005027999 -0.012390041 -0.006884252 2 6 0.004921377 0.012440684 -0.006884771 3 6 -0.046307989 0.011240447 -0.011343903 4 6 0.042031885 -0.021792094 0.017447000 5 6 0.041864841 0.022094747 0.017454716 6 6 -0.046217941 -0.011590119 -0.011348089 7 1 0.001584929 0.000721494 0.001898790 8 1 0.001588655 -0.000707765 0.001897134 9 1 -0.000735027 0.000569852 -0.000534746 10 1 -0.002320267 0.000954226 -0.000666064 11 1 -0.002311064 -0.000975339 -0.000664740 12 1 0.003170719 0.001250828 0.001419692 13 1 -0.002375038 -0.000987844 -0.001344302 14 1 -0.002380271 0.000968511 -0.001339342 15 1 0.003179380 -0.001224262 0.001423376 16 1 -0.000722189 -0.000573325 -0.000530499 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307989 RMS 0.014730803 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 = 0.000021098 at pt 28 Maximum DWI gradient std dev = 0.006504935 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.78391 # 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 1.238594 0.688628 -0.291066 2 6 0 1.244263 -0.679045 -0.291091 3 6 0 0.289449 -1.392020 0.497122 4 6 0 -1.417203 -0.728654 -0.224163 5 6 0 -1.422600 0.718195 -0.223731 6 6 0 0.277777 1.393692 0.497166 7 1 0 1.840700 1.242073 -1.008941 8 1 0 1.850948 -1.227436 -1.009009 9 1 0 0.234603 -2.469612 0.394633 10 1 0 -1.356682 -1.233782 -1.183022 11 1 0 -1.366646 1.224139 -1.182508 12 1 0 0.089559 1.059890 1.515981 13 1 0 -2.059286 1.224728 0.494218 14 1 0 -2.049602 -1.240592 0.493634 15 1 0 0.097952 -1.059783 1.515774 16 1 0 0.214706 2.470921 0.395063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367685 0.000000 3 C 2.418928 1.428735 0.000000 4 C 3.011050 2.662769 1.967985 0.000000 5 C 2.662210 3.011474 2.811360 1.446859 0.000000 6 C 1.428844 2.419025 2.785737 2.810272 1.966538 7 H 1.088199 2.135823 3.407793 3.887618 3.397076 8 H 2.135818 1.088212 2.175729 3.397878 3.888220 9 H 3.384178 2.166970 1.083843 2.478367 3.645655 10 H 3.350627 2.805029 2.357471 1.085462 2.175959 11 H 2.805123 3.351653 3.522513 2.175864 1.085525 12 H 2.173370 2.760932 2.662685 2.915017 2.330231 13 H 3.432213 3.892877 3.516238 2.178083 1.085078 14 H 3.892284 3.432298 2.343949 1.085008 2.178208 15 H 2.760919 2.173419 1.088441 2.330820 2.915332 16 H 2.166954 3.384240 3.865012 3.644702 2.477040 6 7 8 9 10 6 C 0.000000 7 H 2.175792 0.000000 8 H 3.407894 2.469530 0.000000 9 H 3.864906 4.280907 2.475031 0.000000 10 H 3.521095 4.047642 3.212352 2.558995 0.000000 11 H 2.356730 3.212088 4.048856 4.323791 2.457942 12 H 1.088501 3.078135 3.835352 3.706190 3.825854 13 H 2.343165 4.179674 4.854145 4.349711 3.057950 14 H 3.515133 4.853432 4.179999 2.595743 1.814211 15 H 2.662600 3.835348 3.078251 1.806446 3.070787 16 H 1.083893 2.474904 4.280952 4.940573 4.322550 11 12 13 14 15 11 H 0.000000 12 H 3.070725 0.000000 13 H 1.814156 2.385100 0.000000 14 H 3.057905 3.303546 2.465339 0.000000 15 H 3.826496 2.119690 3.303973 2.385256 0.000000 16 H 2.558099 1.806413 2.594970 4.348809 3.706143 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): 4.4500263 4.0104246 2.5189723 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 144.4351995109 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916021299213E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.18D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 0.004850452 -0.011823981 -0.007529809 2 6 0.004751669 0.011874771 -0.007529713 3 6 -0.054865269 0.014031166 -0.014764315 4 6 0.050601013 -0.024294568 0.021336943 5 6 0.050408274 0.024654998 0.021341822 6 6 -0.054743176 -0.014440003 -0.014766665 7 1 0.001973942 0.000935411 0.002429221 8 1 0.001979758 -0.000918431 0.002427780 9 1 -0.001008408 0.000717411 -0.000704162 10 1 -0.002455552 0.001241795 -0.000578086 11 1 -0.002443908 -0.001264400 -0.000576463 12 1 0.003499752 0.001474340 0.001367919 13 1 -0.002529540 -0.001281151 -0.001566160 14 1 -0.002538824 0.001260520 -0.001561912 15 1 0.003512504 -0.001445391 0.001372811 16 1 -0.000992688 -0.000722486 -0.000699211 ------------------------------------------------------------------- Cartesian Forces: Max 0.054865269 RMS 0.017436660 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 = 0.000018839 at pt 45 Maximum DWI gradient std dev = 0.004532698 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.04520 # 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 1.239965 0.685213 -0.293370 2 6 0 1.245606 -0.675616 -0.293395 3 6 0 0.271915 -1.387430 0.492167 4 6 0 -1.400885 -0.736142 -0.217233 5 6 0 -1.406343 0.725797 -0.216800 6 6 0 0.260285 1.388972 0.492210 7 1 0 1.848396 1.245803 -0.999408 8 1 0 1.858668 -1.231100 -0.999481 9 1 0 0.230430 -2.466822 0.391780 10 1 0 -1.365389 -1.228970 -1.185024 11 1 0 -1.375308 1.219246 -1.184504 12 1 0 0.102259 1.065360 1.520865 13 1 0 -2.068455 1.219790 0.488542 14 1 0 -2.058809 -1.235729 0.487973 15 1 0 0.110703 -1.065149 1.520677 16 1 0 0.210594 2.468110 0.392229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360841 0.000000 3 C 2.418685 1.439395 0.000000 4 C 3.000023 2.648278 1.930203 0.000000 5 C 2.647727 3.000443 2.790145 1.461949 0.000000 6 C 1.439508 2.418792 2.776426 2.789069 1.928768 7 H 1.087630 2.133931 3.412330 3.885579 3.387655 8 H 2.133926 1.087642 2.183400 3.388448 3.886172 9 H 3.379929 2.169900 1.084844 2.455064 3.638985 10 H 3.353657 2.813983 2.349222 1.086628 2.181800 11 H 2.814066 3.354664 3.509890 2.181699 1.086695 12 H 2.174933 2.762205 2.665179 2.919903 2.326083 13 H 3.441338 3.897049 3.503561 2.183904 1.086245 14 H 3.896464 3.441427 2.335660 1.086171 2.184034 15 H 2.762203 2.174993 1.089811 2.326687 2.920229 16 H 2.169879 3.379992 3.857322 3.638068 2.453784 6 7 8 9 10 6 C 0.000000 7 H 2.183465 0.000000 8 H 3.412440 2.476924 0.000000 9 H 3.857217 4.282149 2.472606 0.000000 10 H 3.508497 4.060464 3.229393 2.562270 0.000000 11 H 2.348477 3.229122 4.061654 4.318584 2.448237 12 H 1.089875 3.071373 3.835472 3.710467 3.839242 13 H 2.334881 4.190035 4.862445 4.345727 3.048205 14 H 3.502467 4.861744 4.190366 2.601049 1.811021 15 H 2.665113 3.835479 3.071501 1.803727 3.086503 16 H 1.084899 2.472465 4.282191 4.934972 4.317390 11 12 13 14 15 11 H 0.000000 12 H 3.086407 0.000000 13 H 1.810950 2.408638 0.000000 14 H 3.048157 3.321460 2.455538 0.000000 15 H 3.839882 2.130525 3.321893 2.408808 0.000000 16 H 2.561413 1.803681 2.600316 4.344857 3.710430 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): 4.4644805 4.0504214 2.5349505 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 144.5677303575 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817232995501E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.90D-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 0.003955205 -0.010009291 -0.007434212 2 6 0.003873556 0.010054289 -0.007433655 3 6 -0.059595415 0.016111512 -0.017609918 4 6 0.055939621 -0.024528674 0.023963719 5 6 0.055731389 0.024920016 0.023962192 6 6 -0.059439397 -0.016547364 -0.017607217 7 1 0.002217068 0.001094390 0.002845993 8 1 0.002224540 -0.001075413 0.002844877 9 1 -0.001290367 0.000841002 -0.000866572 10 1 -0.002282624 0.001467488 -0.000366459 11 1 -0.002268810 -0.001489038 -0.000364858 12 1 0.003458855 0.001572776 0.001103634 13 1 -0.002356531 -0.001508196 -0.001644453 14 1 -0.002368843 0.001488833 -0.001640861 15 1 0.003474301 -0.001544554 0.001109049 16 1 -0.001272547 -0.000847775 -0.000861258 ------------------------------------------------------------------- Cartesian Forces: Max 0.059595415 RMS 0.018978589 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 = 0.000014013 at pt 45 Maximum DWI gradient std dev = 0.003305808 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.30649 # 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 1.240943 0.682588 -0.295451 2 6 0 1.246562 -0.672979 -0.295475 3 6 0 0.254389 -1.382581 0.486744 4 6 0 -1.384282 -0.743071 -0.210070 5 6 0 -1.389802 0.732841 -0.209639 6 6 0 0.242810 1.383996 0.486790 7 1 0 1.856303 1.249791 -0.989134 8 1 0 1.866604 -1.235021 -0.989209 9 1 0 0.225537 -2.463802 0.388544 10 1 0 -1.372678 -1.223741 -1.186061 11 1 0 -1.382548 1.213947 -1.185536 12 1 0 0.113696 1.070720 1.524342 13 1 0 -2.076148 1.214446 0.483088 14 1 0 -2.066547 -1.230449 0.482530 15 1 0 0.122195 -1.070417 1.524173 16 1 0 0.205765 2.465064 0.389011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355579 0.000000 3 C 2.418686 1.449072 0.000000 4 C 2.988579 2.633163 1.892027 0.000000 5 C 2.632624 2.988999 2.768271 1.475923 0.000000 6 C 1.449187 2.418803 2.766601 2.767211 1.890617 7 H 1.087007 2.133071 3.416683 3.883276 3.378172 8 H 2.133068 1.087018 2.190764 3.378954 3.883863 9 H 3.376192 2.171962 1.086055 2.431208 3.631208 10 H 3.355338 2.820798 2.338987 1.087997 2.186758 11 H 2.820868 3.356325 3.495431 2.186654 1.088067 12 H 2.175541 2.763261 2.667413 2.922664 2.319775 13 H 3.448490 3.899864 3.489407 2.188839 1.087605 14 H 3.899289 3.448588 2.325921 1.087528 2.188970 15 H 2.763269 2.175610 1.091412 2.320394 2.923008 16 H 2.171935 3.376255 3.849193 3.630328 2.429982 6 7 8 9 10 6 C 0.000000 7 H 2.190827 0.000000 8 H 3.416801 2.484833 0.000000 9 H 3.849091 4.283476 2.470062 0.000000 10 H 3.494070 4.072280 3.245278 2.563479 0.000000 11 H 2.338242 3.244999 4.073447 4.311554 2.437708 12 H 1.091480 3.063708 3.834980 3.714215 3.849695 13 H 2.325150 4.199150 4.869583 4.340069 3.037381 14 H 3.488333 4.868895 4.199490 2.604543 1.807123 15 H 2.667368 3.834998 3.063846 1.800516 3.098955 16 H 1.086113 2.469908 4.283515 4.928906 4.310408 11 12 13 14 15 11 H 0.000000 12 H 3.098823 0.000000 13 H 1.807039 2.429050 0.000000 14 H 3.037329 3.336797 2.444913 0.000000 15 H 3.850336 2.141154 3.337239 2.429243 0.000000 16 H 2.562661 1.800458 2.603848 4.339235 3.714189 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): 4.4809051 4.0932509 2.5516185 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 144.7269715346 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 -0.000001 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) = 0.712775416964E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.29D-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 0.002741415 -0.007911557 -0.006938875 2 6 0.002677865 0.007947947 -0.006937831 3 6 -0.061566036 0.017490972 -0.019827488 4 6 0.058795391 -0.023415830 0.025580893 5 6 0.058577052 0.023817516 0.025570313 6 6 -0.061376370 -0.017930562 -0.019816904 7 1 0.002344498 0.001202205 0.003166170 8 1 0.002353138 -0.001182239 0.003165481 9 1 -0.001555351 0.000932169 -0.001015687 10 1 -0.001926505 0.001627405 -0.000109005 11 1 -0.001911209 -0.001646467 -0.000107753 12 1 0.003182425 0.001581525 0.000745745 13 1 -0.001992642 -0.001663965 -0.001609420 14 1 -0.002006856 0.001647300 -0.001606448 15 1 0.003199269 -0.001555926 0.000751014 16 1 -0.001536084 -0.000940493 -0.001010204 ------------------------------------------------------------------- Cartesian Forces: Max 0.061566036 RMS 0.019695453 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 = 0.000010194 at pt 45 Maximum DWI gradient std dev = 0.002477200 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56779 # 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 1.241541 0.680597 -0.297322 2 6 0 1.247145 -0.670979 -0.297346 3 6 0 0.236920 -1.377520 0.480881 4 6 0 -1.367453 -0.749445 -0.202697 5 6 0 -1.373035 0.739328 -0.202270 6 6 0 0.225398 1.378812 0.480931 7 1 0 1.864348 1.253998 -0.978105 8 1 0 1.874679 -1.239159 -0.978181 9 1 0 0.219897 -2.460582 0.384890 10 1 0 -1.378464 -1.218157 -1.186182 11 1 0 -1.388281 1.208303 -1.185653 12 1 0 0.123755 1.075920 1.526470 13 1 0 -2.082284 1.208772 0.477979 14 1 0 -2.072732 -1.224828 0.477430 15 1 0 0.132310 -1.075536 1.526318 16 1 0 0.200192 2.461814 0.385376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351588 0.000000 3 C 2.418824 1.457872 0.000000 4 C 2.976714 2.617487 1.853583 0.000000 5 C 2.616963 2.977138 2.745851 1.488783 0.000000 6 C 1.457987 2.418951 2.756356 2.744813 1.852213 7 H 1.086343 2.133051 3.420825 3.880667 3.368598 8 H 2.133049 1.086354 2.197786 3.369364 3.881250 9 H 3.372858 2.173329 1.087441 2.406851 3.622377 10 H 3.355558 2.825465 2.326792 1.089521 2.190858 11 H 2.825522 3.356525 3.479238 2.190756 1.089593 12 H 2.175303 2.764049 2.669350 2.923299 2.311324 13 H 3.453676 3.901242 3.473848 2.192924 1.089106 14 H 3.900678 3.453782 2.314696 1.089028 2.193052 15 H 2.764066 2.175378 1.093195 2.311951 2.923664 16 H 2.173296 3.372923 3.840697 3.621536 2.405687 6 7 8 9 10 6 C 0.000000 7 H 2.197844 0.000000 8 H 3.420952 2.493178 0.000000 9 H 3.840599 4.284865 2.467415 0.000000 10 H 3.477914 4.082974 3.259853 2.562546 0.000000 11 H 2.326056 3.259565 4.084119 4.302739 2.426480 12 H 1.093264 3.055203 3.833876 3.717431 3.857192 13 H 2.313941 4.206915 4.875483 4.332766 3.025687 14 H 3.472802 4.874808 4.207263 2.606108 1.802681 15 H 2.669330 3.833903 3.055346 1.796909 3.108124 16 H 1.087501 2.467248 4.284904 4.922435 4.301643 11 12 13 14 15 11 H 0.000000 12 H 3.107956 0.000000 13 H 1.802585 2.446138 0.000000 14 H 3.025631 3.349400 2.433618 0.000000 15 H 3.857837 2.151473 3.349852 2.446358 0.000000 16 H 2.561771 1.796841 2.605453 4.331972 3.717418 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): 4.4993377 4.1388689 2.5689761 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 144.9130891363 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 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) = 0.606446536954E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-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=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.001457099 -0.006001054 -0.006256908 2 6 0.001408642 0.006028070 -0.006255337 3 6 -0.061468247 0.018183389 -0.021384481 4 6 0.059661488 -0.021548102 0.026353500 5 6 0.059435446 0.021943820 0.026331996 6 6 -0.061246621 -0.018609349 -0.021363618 7 1 0.002383524 0.001264255 0.003404720 8 1 0.002392834 -0.001244095 0.003404538 9 1 -0.001782429 0.000985851 -0.001146980 10 1 -0.001482884 0.001726283 0.000143592 11 1 -0.001466928 -0.001742282 0.000144217 12 1 0.002773402 0.001532094 0.000370802 13 1 -0.001539262 -0.001752207 -0.001491191 14 1 -0.001554291 0.001738805 -0.001488770 15 1 0.002790506 -0.001510095 0.000375352 16 1 -0.001762280 -0.000995384 -0.001141433 ------------------------------------------------------------------- Cartesian Forces: Max 0.061468247 RMS 0.019788140 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= -0.0038885252 Current lowest Hessian eigenvalue = 0.0003120890 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007939 at pt 45 Maximum DWI gradient std dev = 0.001968379 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82909 # 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 1.241783 0.679093 -0.299002 2 6 0 1.247374 -0.669468 -0.299026 3 6 0 0.219548 -1.372303 0.474610 4 6 0 -1.350453 -0.755282 -0.195137 5 6 0 -1.356101 0.745276 -0.194718 6 6 0 0.208094 1.373477 0.474667 7 1 0 1.872491 1.258392 -0.966281 8 1 0 1.882854 -1.243485 -0.966357 9 1 0 0.213515 -2.457207 0.380787 10 1 0 -1.382744 -1.212263 -1.185473 11 1 0 -1.392507 1.202360 -1.184944 12 1 0 0.132405 1.080950 1.527350 13 1 0 -2.086871 1.202835 0.473311 14 1 0 -2.077369 -1.218932 0.472770 15 1 0 0.141017 -1.080497 1.527213 16 1 0 0.193879 2.458406 0.381292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348572 0.000000 3 C 2.419021 1.465918 0.000000 4 C 2.964440 2.601319 1.814988 0.000000 5 C 2.600819 2.964872 2.723015 1.500569 0.000000 6 C 1.466031 2.419159 2.745804 2.722007 1.813675 7 H 1.085652 2.133693 3.424754 3.877746 3.358929 8 H 2.133692 1.085662 2.204443 3.359673 3.878328 9 H 3.369841 2.174171 1.088971 2.382065 3.612589 10 H 3.354281 2.828062 2.312753 1.091165 2.194144 11 H 2.828107 3.355230 3.461464 2.194049 1.091237 12 H 2.174343 2.764555 2.671012 2.921913 2.300836 13 H 3.456980 3.901181 3.457008 2.196214 1.090709 14 H 3.900628 3.457094 2.302033 1.090632 2.196334 15 H 2.764580 2.174423 1.095121 2.301464 2.922303 16 H 2.174134 3.369908 3.831931 3.611789 2.380974 6 7 8 9 10 6 C 0.000000 7 H 2.204494 0.000000 8 H 3.424889 2.501898 0.000000 9 H 3.831838 4.286312 2.464673 0.000000 10 H 3.460185 4.092522 3.273090 2.559511 0.000000 11 H 2.312037 3.272792 4.093645 4.292232 2.414644 12 H 1.095190 3.045911 3.832185 3.720180 3.861853 13 H 2.301300 4.213319 4.880148 4.323916 3.013314 14 H 3.455999 4.879487 4.213675 2.605751 1.797865 15 H 2.671018 3.832220 3.046055 1.793009 3.114141 16 H 1.089033 2.464492 4.286349 4.915653 4.291189 11 12 13 14 15 11 H 0.000000 12 H 3.113942 0.000000 13 H 1.797763 2.459886 0.000000 14 H 3.013255 3.359271 2.421786 0.000000 15 H 3.862503 2.161464 3.359732 2.460133 0.000000 16 H 2.558782 1.792935 2.605138 4.323164 3.720183 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): 4.5197149 4.1871528 2.5869771 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 145.1252609305 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 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) = 0.501198390810E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-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=9.24D-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=2.09D-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 0.000237962 -0.004433377 -0.005500752 2 6 0.000200290 0.004451433 -0.005498679 3 6 -0.059675193 0.018199207 -0.022254166 4 6 0.058805750 -0.019247424 0.026365254 5 6 0.058573391 0.019623344 0.026331713 6 6 -0.059424653 -0.018597630 -0.022221180 7 1 0.002354700 0.001285618 0.003570387 8 1 0.002364181 -0.001265902 0.003570771 9 1 -0.001956099 0.000998977 -0.001257474 10 1 -0.001019548 0.001771309 0.000361286 11 1 -0.001003734 -0.001784186 0.000361021 12 1 0.002304138 0.001449043 0.000024460 13 1 -0.001065640 -0.001779460 -0.001315271 14 1 -0.001080500 0.001769294 -0.001313294 15 1 0.002320542 -0.001430989 0.000027850 16 1 -0.001935586 -0.001009257 -0.001251927 ------------------------------------------------------------------- Cartesian Forces: Max 0.059675193 RMS 0.019354007 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 = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001661518 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.09039 # 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 1.241689 0.677951 -0.300513 2 6 0 1.247270 -0.668322 -0.300537 3 6 0 0.202309 -1.366992 0.467960 4 6 0 -1.333334 -0.760605 -0.187409 5 6 0 -1.339051 0.750707 -0.187002 6 6 0 0.190932 1.368053 0.468029 7 1 0 1.880733 1.262958 -0.953576 8 1 0 1.891130 -1.247983 -0.953650 9 1 0 0.206402 -2.453734 0.376186 10 1 0 -1.385575 -1.206077 -1.184039 11 1 0 -1.395285 1.196133 -1.183512 12 1 0 0.139681 1.085842 1.527105 13 1 0 -2.089971 1.196678 0.469155 14 1 0 -2.080520 -1.212807 0.468620 15 1 0 0.148348 -1.085332 1.526978 16 1 0 0.186838 2.454896 0.376710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346285 0.000000 3 C 2.419226 1.473319 0.000000 4 C 2.951776 2.584730 1.776348 0.000000 5 C 2.584260 2.952218 2.699891 1.511323 0.000000 6 C 1.473427 2.419373 2.735068 2.698921 1.775115 7 H 1.084943 2.134849 3.428485 3.874539 3.349186 8 H 2.134850 1.084952 2.210714 3.349900 3.875124 9 H 3.367075 2.174639 1.090618 2.356928 3.601951 10 H 3.351521 2.828715 2.297035 1.092907 2.196646 11 H 2.828751 3.352452 3.442277 2.196562 1.092977 12 H 2.172783 2.764800 2.672471 2.918681 2.288477 13 H 3.458529 3.899721 3.439033 2.198757 1.092388 14 H 3.899180 3.458648 2.288030 1.092312 2.198864 15 H 2.764830 2.172863 1.097161 2.289094 2.919096 16 H 2.174598 3.367146 3.823008 3.601195 2.355922 6 7 8 9 10 6 C 0.000000 7 H 2.210754 0.000000 8 H 3.428628 2.510963 0.000000 9 H 3.822922 4.287826 2.461830 0.000000 10 H 3.441054 4.100977 3.285062 2.554475 0.000000 11 H 2.296352 3.284757 4.102080 4.280139 2.402230 12 H 1.097229 3.035854 3.829942 3.722588 3.863884 13 H 2.287333 4.218417 4.883636 4.313639 3.000409 14 H 3.438071 4.882989 4.218778 2.603547 1.792840 15 H 2.672505 3.829983 3.035994 1.788915 3.117228 16 H 1.090680 2.461637 4.287864 4.908669 4.279152 11 12 13 14 15 11 H 0.000000 12 H 3.117006 0.000000 13 H 1.792734 2.470403 0.000000 14 H 3.000346 3.366521 2.409503 0.000000 15 H 3.864536 2.171191 3.366991 2.470673 0.000000 16 H 2.553799 1.788838 2.602982 4.312934 3.722608 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): 4.5419190 4.2379550 2.6055499 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 145.3621873737 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 -0.000001 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) = 0.399618933882E-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=4.00D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-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 -0.000841539 -0.003213268 -0.004723602 2 6 -0.000872755 0.003223458 -0.004721135 3 6 -0.056348421 0.017534484 -0.022402032 4 6 0.056333438 -0.016668368 0.025640650 5 6 0.056096785 0.017012243 0.025594856 6 6 -0.056073897 -0.017893465 -0.022355884 7 1 0.002272487 0.001269729 0.003665939 8 1 0.002281639 -0.001250986 0.003666924 9 1 -0.002064790 0.000969311 -0.001345077 10 1 -0.000583767 0.001768976 0.000527181 11 1 -0.000568796 -0.001779135 0.000525911 12 1 0.001824747 0.001350882 -0.000266776 13 1 -0.000618268 -0.001752204 -0.001102085 14 1 -0.000632121 0.001744849 -0.001100441 15 1 0.001839681 -0.001336687 -0.000264846 16 1 -0.002044424 -0.000979819 -0.001339583 ------------------------------------------------------------------- Cartesian Forces: Max 0.056348421 RMS 0.018426239 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 = 0.000006512 at pt 29 Maximum DWI gradient std dev = 0.001489725 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35171 # 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 1.241275 0.677076 -0.301875 2 6 0 1.246846 -0.667445 -0.301898 3 6 0 0.185238 -1.361654 0.460953 4 6 0 -1.316140 -0.765427 -0.179526 5 6 0 -1.321932 0.755630 -0.179135 6 6 0 0.173951 1.362610 0.461038 7 1 0 1.889124 1.267700 -0.939836 8 1 0 1.899555 -1.252656 -0.939906 9 1 0 0.198559 -2.450225 0.371005 10 1 0 -1.387054 -1.199576 -1.181985 11 1 0 -1.396711 1.189598 -1.181464 12 1 0 0.145663 1.090680 1.525857 13 1 0 -2.091677 1.190313 0.465565 14 1 0 -2.082275 -1.206467 0.465036 15 1 0 0.154382 -1.090124 1.525735 16 1 0 0.179071 2.451348 0.371550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344532 0.000000 3 C 2.419409 1.480162 0.000000 4 C 2.938733 2.567776 1.737768 0.000000 5 C 2.567346 2.939190 2.676596 1.521068 0.000000 6 C 1.480262 2.419565 2.724287 2.675674 1.736638 7 H 1.084223 2.136416 3.432046 3.871097 3.339426 8 H 2.136418 1.084230 2.216566 3.340099 3.871687 9 H 3.364526 2.174858 1.092362 2.331511 3.590551 10 H 3.347317 2.827569 2.279828 1.094732 2.198359 11 H 2.827600 3.348229 3.421839 2.198293 1.094798 12 H 2.170723 2.764832 2.673861 2.913817 2.274443 13 H 3.458460 3.896922 3.420073 2.200572 1.094118 14 H 3.896392 3.458581 2.272821 1.094048 2.200660 15 H 2.764867 2.170801 1.099292 2.275034 2.914257 16 H 2.174815 3.364602 3.814055 3.589844 2.330605 6 7 8 9 10 6 C 0.000000 7 H 2.216591 0.000000 8 H 3.432196 2.520378 0.000000 9 H 3.813977 4.289438 2.458870 0.000000 10 H 3.420681 4.108459 3.295939 2.547561 0.000000 11 H 2.279194 3.295633 4.109540 4.266539 2.389194 12 H 1.099356 3.025001 3.827185 3.724848 3.863535 13 H 2.272175 4.222312 4.886039 4.302051 2.987053 14 H 3.419171 4.885405 4.222672 2.599611 1.787752 15 H 2.673923 3.827232 3.025132 1.784721 3.117652 16 H 1.092422 2.458666 4.289479 4.901611 4.265614 11 12 13 14 15 11 H 0.000000 12 H 3.117417 0.000000 13 H 1.787647 2.477870 0.000000 14 H 2.986987 3.371340 2.396799 0.000000 15 H 3.864188 2.180822 3.371815 2.478155 0.000000 16 H 2.546949 1.784645 2.599104 4.301399 3.724886 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): 4.5658071 4.2911355 2.6246063 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 145.6224150064 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 -0.000001 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) = 0.304227893652E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=9.99D-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=2.11D-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=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-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 -0.001734609 -0.002287787 -0.003945521 2 6 -0.001763184 0.002291648 -0.003942857 3 6 -0.051513489 0.016165593 -0.021779427 4 6 0.052234078 -0.013870440 0.024162099 5 6 0.051997413 0.014171010 0.024105152 6 6 -0.051222883 -0.016474563 -0.021720363 7 1 0.002146517 0.001217638 0.003688374 8 1 0.002154815 -0.001200322 0.003689966 9 1 -0.002098953 0.000894645 -0.001408018 10 1 -0.000208763 0.001723287 0.000632079 11 1 -0.000195186 -0.001731362 0.000629775 12 1 0.001370292 0.001251525 -0.000487761 13 1 -0.000228887 -0.001675006 -0.000867418 14 1 -0.000241063 0.001669787 -0.000866004 15 1 0.001383187 -0.001240808 -0.000487436 16 1 -0.002079285 -0.000904845 -0.001402639 ------------------------------------------------------------------- Cartesian Forces: Max 0.052234078 RMS 0.016998354 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 = 0.000006752 at pt 29 Maximum DWI gradient std dev = 0.001431925 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61302 # 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 1.240545 0.676393 -0.303103 2 6 0 1.246106 -0.666762 -0.303125 3 6 0 0.168379 -1.356376 0.453591 4 6 0 -1.298916 -0.769733 -0.171492 5 6 0 -1.304789 0.760032 -0.171123 6 6 0 0.157195 1.357234 0.453699 7 1 0 1.897782 1.272642 -0.924790 8 1 0 1.908245 -1.257530 -0.924852 9 1 0 0.189951 -2.446759 0.365091 10 1 0 -1.387296 -1.192691 -1.179410 11 1 0 -1.396901 1.182683 -1.178900 12 1 0 0.150467 1.095620 1.523712 13 1 0 -2.092094 1.183719 0.462597 14 1 0 -2.082738 -1.199893 0.462074 15 1 0 0.159235 -1.095025 1.523589 16 1 0 0.170541 2.447842 0.365658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343167 0.000000 3 C 2.419561 1.486500 0.000000 4 C 2.925314 2.550503 1.699363 0.000000 5 C 2.550125 2.925787 2.653239 1.529776 0.000000 6 C 1.486587 2.419725 2.713633 2.652378 1.698367 7 H 1.083498 2.138326 3.435478 3.867509 3.329751 8 H 2.138329 1.083503 2.221938 3.330371 3.868107 9 H 3.362189 2.174941 1.094182 2.305876 3.578447 10 H 3.341697 2.824763 2.261330 1.096633 2.199222 11 H 2.824796 3.342591 3.400287 2.199181 1.096692 12 H 2.168242 2.764732 2.675400 2.907571 2.258950 13 H 3.456900 3.892838 3.400280 2.201630 1.095883 14 H 3.892319 3.457015 2.256565 1.095820 2.201692 15 H 2.764771 2.168313 1.101492 2.259495 2.908032 16 H 2.174898 3.362271 3.805235 3.577795 2.305089 6 7 8 9 10 6 C 0.000000 7 H 2.221943 0.000000 8 H 3.435632 2.530194 0.000000 9 H 3.805166 4.291204 2.455760 0.000000 10 H 3.399209 4.115148 3.305994 2.538874 0.000000 11 H 2.260766 3.305692 4.116208 4.251454 2.375393 12 H 1.101551 3.013239 3.823945 3.727253 3.861082 13 H 2.255989 4.225146 4.887476 4.289243 2.973256 14 H 3.399450 4.886855 4.225497 2.594069 1.782739 15 H 2.675490 3.823998 3.013355 1.780519 3.115687 16 H 1.094237 2.455547 4.291248 4.894640 4.250597 11 12 13 14 15 11 H 0.000000 12 H 3.115452 0.000000 13 H 1.782640 2.482501 0.000000 14 H 2.973185 3.373968 2.383630 0.000000 15 H 3.861730 2.190662 3.374442 2.482791 0.000000 16 H 2.538339 1.780448 2.593631 4.288651 3.727310 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): 4.5912245 4.3465810 2.6440394 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 145.9044939953 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 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) = 0.217654984993E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=9.47D-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=2.00D-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=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 -0.002400571 -0.001590199 -0.003166861 2 6 -0.002429637 0.001589657 -0.003164311 3 6 -0.045110859 0.014049209 -0.020323015 4 6 0.046414189 -0.010865615 0.021882053 5 6 0.046185830 0.011112648 0.021816994 6 6 -0.044816677 -0.014298948 -0.020253280 7 1 0.001982156 0.001126936 0.003628040 8 1 0.001989046 -0.001111453 0.003630195 9 1 -0.002048884 0.000772423 -0.001444280 10 1 0.000081065 0.001634205 0.000671146 11 1 0.000092871 -0.001640967 0.000667930 12 1 0.000965948 0.001161684 -0.000629419 13 1 0.000079831 -0.001549187 -0.000623333 14 1 0.000069801 0.001545278 -0.000622058 15 1 0.000976461 -0.001153871 -0.000630675 16 1 -0.002030569 -0.000781800 -0.001439126 ------------------------------------------------------------------- Cartesian Forces: Max 0.046414189 RMS 0.015039353 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 = 0.000007286 at pt 19 Maximum DWI gradient std dev = 0.001509963 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87434 # 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 1.239485 0.675850 -0.304204 2 6 0 1.245034 -0.666220 -0.304224 3 6 0 0.151800 -1.351286 0.445848 4 6 0 -1.281720 -0.773464 -0.163297 5 6 0 -1.287681 0.763851 -0.162954 6 6 0 0.140732 1.352057 0.445986 7 1 0 1.906940 1.277835 -0.907960 8 1 0 1.917432 -1.262653 -0.908010 9 1 0 0.180474 -2.443453 0.358155 10 1 0 -1.386433 -1.185279 -1.176402 11 1 0 -1.395987 1.175239 -1.175908 12 1 0 0.154241 1.100941 1.520748 13 1 0 -2.091319 1.176825 0.460333 14 1 0 -2.082005 -1.193017 0.459817 15 1 0 0.163052 -1.100315 1.520618 16 1 0 0.161147 2.444494 0.358746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342082 0.000000 3 C 2.419694 1.492342 0.000000 4 C 2.911501 2.532952 1.661299 0.000000 5 C 2.532640 2.911993 2.629933 1.537326 0.000000 6 C 1.492414 2.419863 2.703365 2.629150 1.660469 7 H 1.082776 2.140553 3.438836 3.863923 3.320364 8 H 2.140558 1.082778 2.226712 3.320915 3.864528 9 H 3.360101 2.174993 1.096057 2.280084 3.565646 10 H 3.334663 2.820414 2.241744 1.098607 2.199076 11 H 2.820456 3.335535 3.377731 2.199065 1.098657 12 H 2.165388 2.764636 2.677468 2.900239 2.242236 13 H 3.453947 3.887495 3.379813 2.201816 1.097665 14 H 3.886989 3.454050 2.239448 1.097612 2.201846 15 H 2.764678 2.165450 1.103740 2.242714 2.900716 16 H 2.174952 3.360191 3.796791 3.565059 2.279438 6 7 8 9 10 6 C 0.000000 7 H 2.226695 0.000000 8 H 3.438994 2.540510 0.000000 9 H 3.796734 4.293218 2.452446 0.000000 10 H 3.376751 4.121322 3.315652 2.528451 0.000000 11 H 2.241274 3.315365 4.122358 4.234798 2.360538 12 H 1.103791 3.000311 3.820247 3.730287 3.856825 13 H 2.238965 4.227116 4.888098 4.275265 2.958935 14 H 3.379075 4.887495 4.227446 2.587032 1.777946 15 H 2.677584 3.820305 3.000406 1.776413 3.111597 16 H 1.096106 2.452230 4.293268 4.887985 4.234021 11 12 13 14 15 11 H 0.000000 12 H 3.111380 0.000000 13 H 1.777857 2.484508 0.000000 14 H 2.958861 3.374703 2.369860 0.000000 15 H 3.857461 2.201274 3.375168 2.484789 0.000000 16 H 2.528010 1.776353 2.586679 4.274744 3.730364 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): 4.6179912 4.4042093 2.6636989 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 146.2068936409 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 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) = 0.142738719946E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-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=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 -0.002787443 -0.001057358 -0.002372987 2 6 -0.002819288 0.001054784 -0.002371005 3 6 -0.037041642 0.011128995 -0.017959892 4 6 0.038728396 -0.007659123 0.018735254 5 6 0.038522718 0.007843945 0.018667939 6 6 -0.036763187 -0.011312328 -0.017884734 7 1 0.001780072 0.000989990 0.003465484 8 1 0.001784949 -0.000976710 0.003468080 9 1 -0.001901980 0.000599927 -0.001450827 10 1 0.000265607 0.001495663 0.000642302 11 1 0.000275456 -0.001501914 0.000638484 12 1 0.000630751 0.001090129 -0.000685930 13 1 0.000290148 -0.001371176 -0.000379381 14 1 0.000282492 0.001367712 -0.000378187 15 1 0.000638807 -0.001084509 -0.000688518 16 1 -0.001885856 -0.000608030 -0.001446083 ------------------------------------------------------------------- Cartesian Forces: Max 0.038728396 RMS 0.012507367 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 = 0.000007996 at pt 19 Maximum DWI gradient std dev = 0.001814941 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13564 # 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 1.238056 0.675409 -0.305160 2 6 0 1.243588 -0.665780 -0.305180 3 6 0 0.135637 -1.346624 0.437636 4 6 0 -1.264665 -0.776471 -0.154903 5 6 0 -1.270720 0.766933 -0.154593 6 6 0 0.124699 1.347321 0.437812 7 1 0 1.917075 1.283355 -0.888444 8 1 0 1.927591 -1.268099 -0.888478 9 1 0 0.169901 -2.440515 0.349585 10 1 0 -1.384626 -1.177076 -1.173028 11 1 0 -1.394129 1.166999 -1.172557 12 1 0 0.157186 1.107217 1.516992 13 1 0 -2.089432 1.169496 0.458947 14 1 0 -2.080155 -1.185712 0.458437 15 1 0 0.166038 -1.106561 1.516846 16 1 0 0.150662 2.441513 0.350202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341201 0.000000 3 C 2.419854 1.497625 0.000000 4 C 2.897265 2.515187 1.623891 0.000000 5 C 2.514956 2.897773 2.606856 1.543415 0.000000 6 C 1.497677 2.420026 2.693967 2.606172 1.623264 7 H 1.082075 2.143108 3.442209 3.860626 3.311687 8 H 2.143115 1.082075 2.230661 3.312149 3.861235 9 H 3.358367 2.175133 1.097963 2.254225 3.552084 10 H 3.326163 2.814622 2.221303 1.100661 2.197579 11 H 2.814682 3.327006 3.354282 2.197602 1.100697 12 H 2.162169 2.764796 2.680822 2.892260 2.224613 13 H 3.449661 3.880870 3.358906 2.200872 1.099444 14 H 3.880384 3.449740 2.221724 1.099404 2.200866 15 H 2.764841 2.162216 1.106005 2.224997 2.892742 16 H 2.175098 3.358465 3.789176 3.551577 2.253744 6 7 8 9 10 6 C 0.000000 7 H 2.230619 0.000000 8 H 3.442367 2.551476 0.000000 9 H 3.789133 4.295642 2.448843 0.000000 10 H 3.353423 4.127462 3.325664 2.516184 0.000000 11 H 2.220955 3.325407 4.128465 4.216309 2.344094 12 H 1.106045 2.985692 3.816116 3.734889 3.851154 13 H 2.221361 4.228537 4.888139 4.260132 2.943891 14 H 3.358282 4.887559 4.228830 2.578592 1.773559 15 H 2.680962 3.816182 2.985757 1.772554 3.105632 16 H 1.098001 2.448630 4.295699 4.882066 4.215629 11 12 13 14 15 11 H 0.000000 12 H 3.105451 0.000000 13 H 1.773487 2.484076 0.000000 14 H 2.943811 3.373982 2.355226 0.000000 15 H 3.851763 2.213795 3.374423 2.484326 0.000000 16 H 2.515862 1.772509 2.578347 4.259697 3.734986 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): 4.6458150 4.4639293 2.6832953 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 146.5272509672 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 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) = 0.825212765690E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.002808005 -0.000634068 -0.001531380 2 6 -0.002843678 0.000632472 -0.001530611 3 6 -0.027243966 0.007359646 -0.014627031 4 6 0.029036067 -0.004310992 0.014662313 5 6 0.028875254 0.004427729 0.014602351 6 6 -0.027009736 -0.007473108 -0.014555940 7 1 0.001533049 0.000789974 0.003163633 8 1 0.001535234 -0.000779229 0.003166404 9 1 -0.001638500 0.000375878 -0.001422034 10 1 0.000324212 0.001291852 0.000546664 11 1 0.000332137 -0.001298272 0.000542823 12 1 0.000380171 0.001044731 -0.000653868 13 1 0.000386393 -0.001129932 -0.000144585 14 1 0.000381024 0.001126175 -0.000143476 15 1 0.000386054 -0.001040501 -0.000657242 16 1 -0.001625709 -0.000382354 -0.001418022 ------------------------------------------------------------------- Cartesian Forces: Max 0.029036067 RMS 0.009374529 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 = 0.000008679 at pt 19 Maximum DWI gradient std dev = 0.002628538 at pt 73 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.39690 # 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 1.236186 0.675049 -0.305864 2 6 0 1.241690 -0.665420 -0.305884 3 6 0 0.120248 -1.342993 0.428700 4 6 0 -1.248089 -0.778391 -0.146223 5 6 0 -1.254236 0.768910 -0.145949 6 6 0 0.109451 1.343634 0.428921 7 1 0 1.929301 1.289253 -0.864336 8 1 0 1.939826 -1.273914 -0.864349 9 1 0 0.157774 -2.438449 0.337842 10 1 0 -1.382220 -1.167589 -1.169314 11 1 0 -1.391665 1.157456 -1.168873 12 1 0 0.159656 1.115894 1.512353 13 1 0 -2.086482 1.161518 0.458892 14 1 0 -2.077241 -1.177770 0.458392 15 1 0 0.168550 -1.115204 1.512181 16 1 0 0.138623 2.439403 0.338488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340480 0.000000 3 C 2.420206 1.502116 0.000000 4 C 2.882637 2.497450 1.587973 0.000000 5 C 2.497315 2.883146 2.584485 1.547313 0.000000 6 C 1.502147 2.420372 2.686649 2.583930 1.587585 7 H 1.081456 2.146025 3.445771 3.858322 3.304807 8 H 2.146036 1.081453 2.233296 3.305155 3.858919 9 H 3.357261 2.175521 1.099857 2.228579 3.537652 10 H 3.316159 2.807595 2.200415 1.102806 2.194011 11 H 2.807685 3.316954 3.330220 2.194066 1.102827 12 H 2.158511 2.765838 2.687374 2.884603 2.206684 13 H 3.444071 3.872895 3.338135 2.198252 1.101185 14 H 3.872444 3.444115 2.203892 1.101161 2.198210 15 H 2.765889 2.158541 1.108221 2.206946 2.885065 16 H 2.175495 3.357365 3.783517 3.537246 2.228291 6 7 8 9 10 6 C 0.000000 7 H 2.233232 0.000000 8 H 3.445922 2.563189 0.000000 9 H 3.783488 4.298756 2.444814 0.000000 10 H 3.329517 4.134642 3.337708 2.501637 0.000000 11 H 2.200217 3.337504 4.135592 4.195412 2.325064 12 H 1.108246 2.968223 3.811679 3.743372 3.844868 13 H 2.203676 4.230102 4.888093 4.243949 2.927760 14 H 3.337660 4.887555 4.230333 2.568879 1.769911 15 H 2.687532 3.811757 2.968249 1.769228 3.098072 16 H 1.099881 2.444618 4.298822 4.877890 4.194856 11 12 13 14 15 11 H 0.000000 12 H 3.097950 0.000000 13 H 1.769860 2.481330 0.000000 14 H 2.927675 3.372749 2.339306 0.000000 15 H 3.845426 2.231115 3.373136 2.481525 0.000000 16 H 2.501461 1.769202 2.568770 4.243627 3.743485 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): 4.6738392 4.5253071 2.7019795 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 146.8582816151 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 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) = 0.399792037396E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=8.46D-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=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-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 -0.002287986 -0.000272607 -0.000577818 2 6 -0.002326224 0.000276028 -0.000579151 3 6 -0.015927347 0.002804004 -0.010348874 4 6 0.017396632 -0.001097332 0.009691312 5 6 0.017309378 0.001145457 0.009652236 6 6 -0.015775398 -0.002851334 -0.010296478 7 1 0.001213535 0.000491502 0.002648477 8 1 0.001212319 -0.000483610 0.002650842 9 1 -0.001224431 0.000108226 -0.001345373 10 1 0.000229407 0.000989285 0.000393926 11 1 0.000235658 -0.000996153 0.000391004 12 1 0.000225963 0.001031973 -0.000536130 13 1 0.000354083 -0.000802832 0.000068572 14 1 0.000350490 0.000798525 0.000069478 15 1 0.000230491 -0.001028317 -0.000539361 16 1 -0.001216571 -0.000112816 -0.001342664 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396632 RMS 0.005711442 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 = 0.000008739 at pt 19 Maximum DWI gradient std dev = 0.005022415 at pt 49 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 3.65787 # 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 1.233964 0.674783 -0.305678 2 6 0 1.239419 -0.665143 -0.305702 3 6 0 0.107113 -1.342587 0.418252 4 6 0 -1.233699 -0.778365 -0.137151 5 6 0 -1.239905 0.768904 -0.136909 6 6 0 0.096444 1.343201 0.418522 7 1 0 1.946685 1.294895 -0.831436 8 1 0 1.957174 -1.279442 -0.831426 9 1 0 0.143569 -2.439023 0.317829 10 1 0 -1.380883 -1.156160 -1.165073 11 1 0 -1.390247 1.145921 -1.164663 12 1 0 0.162580 1.132058 1.506398 13 1 0 -2.082594 1.152913 0.461812 14 1 0 -2.073398 -1.169233 0.461321 15 1 0 0.171543 -1.131310 1.506192 16 1 0 0.124487 2.439929 0.318499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339938 0.000000 3 C 2.421498 1.505044 0.000000 4 C 2.868693 2.481439 1.557111 0.000000 5 C 2.481404 2.869151 2.565356 1.547281 0.000000 6 C 1.505058 2.421640 2.685809 2.564975 1.556968 7 H 1.081171 2.149039 3.449936 3.859441 3.303542 8 H 2.149056 1.081167 2.233475 3.303751 3.859972 9 H 3.357605 2.176311 1.101629 2.204917 3.523008 10 H 3.305804 2.801000 2.180781 1.104996 2.186977 11 H 2.801126 3.306495 3.307624 2.187044 1.104999 12 H 2.154201 2.770058 2.703887 2.881070 2.190731 13 H 3.437616 3.863959 3.320276 2.192992 1.102749 14 H 3.863590 3.437613 2.187815 1.102742 2.192935 15 H 2.770124 2.154213 1.110137 2.190857 2.881454 16 H 2.176299 3.357704 3.783871 3.522741 2.204832 6 7 8 9 10 6 C 0.000000 7 H 2.233410 0.000000 8 H 3.450064 2.574358 0.000000 9 H 3.783858 4.302811 2.440201 0.000000 10 H 3.307125 4.146287 3.356955 2.483685 0.000000 11 H 2.180744 3.356836 4.147126 4.171594 2.302100 12 H 1.110149 2.945337 3.808060 3.763732 3.841221 13 H 2.187759 4.234116 4.889636 4.228302 2.910493 14 H 3.319996 4.889194 4.234248 2.558886 1.767740 15 H 2.704047 3.808163 2.945316 1.767231 3.089709 16 H 1.101636 2.440053 4.302882 4.878990 4.171209 11 12 13 14 15 11 H 0.000000 12 H 3.089665 0.000000 13 H 1.767714 2.476369 0.000000 14 H 2.910405 3.374570 2.322165 0.000000 15 H 3.841671 2.263385 3.374839 2.476480 0.000000 16 H 2.483675 1.767225 2.558936 4.228137 3.763851 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): 4.6973766 4.5842126 2.7156090 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 147.1567120757 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000475 -0.000001 0.000619 Rot= 1.000000 -0.000001 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) = 0.165342872108E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=9.06D-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=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 -0.000884541 0.000053246 0.000589381 2 6 -0.000918283 -0.000039774 0.000584893 3 6 -0.004779378 -0.001791650 -0.005698569 4 6 0.005246346 0.000921015 0.004420406 5 6 0.005247075 -0.000929326 0.004413294 6 6 -0.004740340 0.001790951 -0.005680159 7 1 0.000732873 0.000039187 0.001783801 8 1 0.000727999 -0.000034604 0.001784504 9 1 -0.000623193 -0.000133811 -0.001187586 10 1 -0.000047814 0.000536640 0.000228688 11 1 -0.000043015 -0.000543125 0.000227824 12 1 0.000156008 0.001038537 -0.000373687 13 1 0.000195063 -0.000369508 0.000234740 14 1 0.000192307 0.000365835 0.000235091 15 1 0.000160770 -0.001034945 -0.000375511 16 1 -0.000621878 0.000131331 -0.001187111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698569 RMS 0.002185496 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 = 0.000006302 at pt 33 Maximum DWI gradient std dev = 0.014508650 at pt 37 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25794 NET REACTION COORDINATE UP TO THIS POINT = 3.91580 # 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 1.233761 0.674679 -0.301907 2 6 0 1.239139 -0.664991 -0.301948 3 6 0 0.101590 -1.350675 0.405875 4 6 0 -1.228960 -0.776652 -0.129190 5 6 0 -1.235126 0.767131 -0.128947 6 6 0 0.090941 1.351303 0.406165 7 1 0 1.969542 1.295249 -0.794871 8 1 0 1.979894 -1.279628 -0.794885 9 1 0 0.132535 -2.446057 0.281021 10 1 0 -1.388434 -1.146740 -1.159570 11 1 0 -1.397677 1.136313 -1.159167 12 1 0 0.166660 1.165836 1.498803 13 1 0 -2.079115 1.147293 0.471844 14 1 0 -2.069997 -1.163689 0.471351 15 1 0 0.175801 -1.164976 1.498570 16 1 0 0.113408 2.446932 0.281666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 C 2.425866 1.505056 0.000000 4 C 2.863771 2.476656 1.544720 0.000000 5 C 2.476665 2.864069 2.560849 1.543795 0.000000 6 C 1.505067 2.425949 2.702000 2.560651 1.544686 7 H 1.081432 2.149187 3.454266 3.868633 3.315458 8 H 2.149200 1.081427 2.230449 3.315551 3.868986 9 H 3.360282 2.176377 1.102908 2.192910 3.516127 10 H 3.305913 2.805661 2.170801 1.106381 2.179126 11 H 2.805793 3.306406 3.298829 2.179163 1.106378 12 H 2.149999 2.782956 2.744368 2.893333 2.184843 13 H 3.434706 3.859267 3.316576 2.187595 1.103536 14 H 3.859060 3.434686 2.180605 1.103535 2.187563 15 H 2.783043 2.150009 1.110844 2.184892 2.893539 16 H 2.176380 3.360348 3.799656 3.515999 2.192915 6 7 8 9 10 6 C 0.000000 7 H 2.230420 0.000000 8 H 3.454341 2.574898 0.000000 9 H 3.799649 4.304591 2.435337 0.000000 10 H 3.298529 4.168011 3.390618 2.465132 0.000000 11 H 2.170823 3.390596 4.168629 4.153200 2.283072 12 H 1.110851 2.920287 3.811709 3.811814 3.851399 13 H 2.180614 4.244772 4.895928 4.223740 2.898472 14 H 3.316487 4.895668 4.244810 2.555746 1.767687 15 H 2.744488 3.811835 2.920246 1.767899 3.084294 16 H 1.102908 2.435270 4.304647 4.893026 4.152971 11 12 13 14 15 11 H 0.000000 12 H 3.084288 0.000000 13 H 1.767675 2.469514 0.000000 14 H 2.898381 3.388950 2.311001 0.000000 15 H 3.851667 2.330830 3.389012 2.469573 0.000000 16 H 2.465178 1.767898 2.555854 4.223721 3.811906 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): 4.6963283 4.6134884 2.7083481 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 147.2164494724 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000490 0.000000 0.000342 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) = 0.586780434276E-03 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=9.05D-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=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-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=8.91D-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=9.39D-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 0.000630500 0.000156113 0.001535271 2 6 0.000611754 -0.000137581 0.001528950 3 6 -0.000432228 -0.003134913 -0.003415582 4 6 -0.000139866 0.000294291 0.001841227 5 6 -0.000121390 -0.000316387 0.001845328 6 6 -0.000444067 0.003140974 -0.003414927 7 1 0.000261920 -0.000239097 0.000835623 8 1 0.000257388 0.000240633 0.000833950 9 1 -0.000153982 -0.000055398 -0.000939556 10 1 -0.000303366 0.000147183 0.000177895 11 1 -0.000300646 -0.000151794 0.000178094 12 1 0.000065736 0.000934061 -0.000337097 13 1 0.000076903 -0.000070729 0.000304474 14 1 0.000074946 0.000069635 0.000304260 15 1 0.000071511 -0.000931289 -0.000337125 16 1 -0.000155113 0.000054298 -0.000940784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415582 RMS 0.001135327 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 = 0.000000303 at pt 82 Maximum DWI gradient std dev = 0.029659654 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25040 NET REACTION COORDINATE UP TO THIS POINT = 4.16620 # 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 1.236601 0.674591 -0.295285 2 6 0 1.241922 -0.664846 -0.295351 3 6 0 0.100396 -1.361472 0.393433 4 6 0 -1.230794 -0.776188 -0.123057 5 6 0 -1.236912 0.766594 -0.122804 6 6 0 0.089697 1.362114 0.393723 7 1 0 1.987168 1.291374 -0.770750 8 1 0 1.997381 -1.275609 -0.770832 9 1 0 0.128211 -2.454035 0.240364 10 1 0 -1.404244 -1.142899 -1.152833 11 1 0 -1.413402 1.132279 -1.152426 12 1 0 0.168681 1.204269 1.490445 13 1 0 -2.076061 1.145131 0.486436 14 1 0 -2.067010 -1.161551 0.485935 15 1 0 0.178074 -1.203312 1.490197 16 1 0 0.108992 2.454903 0.240952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339447 0.000000 3 C 2.431223 1.504258 0.000000 4 C 2.867483 2.481211 1.543174 0.000000 5 C 2.481226 2.867649 2.565844 1.542793 0.000000 6 C 1.504264 2.431257 2.723607 2.565754 1.543158 7 H 1.081591 2.146669 3.457285 3.879380 3.330153 8 H 2.146675 1.081588 2.227429 3.330187 3.879585 9 H 3.362104 2.174521 1.103584 2.189552 3.516802 10 H 3.318542 2.822411 2.168560 1.106798 2.176034 11 H 2.822532 3.318883 3.301524 2.176050 1.106796 12 H 2.147055 2.799018 2.791259 2.912753 2.183993 13 H 3.436019 3.859562 3.320944 2.185732 1.103918 14 H 3.859478 3.436009 2.178571 1.103918 2.185719 15 H 2.799097 2.147068 1.110828 2.184018 2.912814 16 H 2.174526 3.362140 3.819429 3.516742 2.189558 6 7 8 9 10 6 C 0.000000 7 H 2.227419 0.000000 8 H 3.457316 2.567003 0.000000 9 H 3.819424 4.301878 2.430021 0.000000 10 H 3.301331 4.192057 3.425578 2.451223 0.000000 11 H 2.168573 3.425619 4.192491 4.144645 2.275197 12 H 1.110834 2.903012 3.821952 3.866204 3.869136 13 H 2.178575 4.255788 4.902411 4.227690 2.893721 14 H 3.320960 4.902291 4.255790 2.559261 1.767815 15 H 2.791322 3.822062 2.902991 1.768863 3.081069 16 H 1.103584 2.429997 4.301912 4.908976 4.144478 11 12 13 14 15 11 H 0.000000 12 H 3.081061 0.000000 13 H 1.767809 2.459756 0.000000 14 H 2.893629 3.406532 2.306699 0.000000 15 H 3.869268 2.407600 3.406442 2.459815 0.000000 16 H 2.451228 1.768864 2.559340 4.227734 3.866254 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): 4.6809475 4.6164794 2.6886841 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 147.1093117087 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000104 0.000000 -0.000153 Rot= 1.000000 0.000001 -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) = -0.138981450135E-03 A.U. after 11 cycles NFock= 10 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=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=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.54D-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=9.42D-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 0.000775303 0.000069643 0.001580488 2 6 0.000765980 -0.000057366 0.001574855 3 6 -0.000185616 -0.002405895 -0.002749205 4 6 -0.000519424 -0.000009148 0.001320942 5 6 -0.000511691 -0.000004834 0.001322585 6 6 -0.000198923 0.002408928 -0.002749000 7 1 0.000218353 -0.000128713 0.000457575 8 1 0.000216210 0.000130059 0.000455917 9 1 -0.000065594 0.000061462 -0.000736071 10 1 -0.000316173 0.000063045 0.000180634 11 1 -0.000314849 -0.000066466 0.000180659 12 1 0.000011039 0.000742403 -0.000327034 13 1 0.000087824 -0.000042581 0.000275674 14 1 0.000086718 0.000042619 0.000275613 15 1 0.000016432 -0.000740722 -0.000326568 16 1 -0.000065589 -0.000062434 -0.000737064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749205 RMS 0.000917245 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 = 0.025183816 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 4.42686 # 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 1.240438 0.674463 -0.287826 2 6 0 1.245724 -0.664670 -0.287917 3 6 0 0.099442 -1.371737 0.380388 4 6 0 -1.233561 -0.776021 -0.117028 5 6 0 -1.239652 0.766371 -0.116771 6 6 0 0.088680 1.372388 0.380678 7 1 0 2.003453 1.287549 -0.749182 8 1 0 2.013564 -1.271655 -0.749332 9 1 0 0.124986 -2.460545 0.198784 10 1 0 -1.422919 -1.140419 -1.145059 11 1 0 -1.432024 1.129611 -1.144651 12 1 0 0.169571 1.242849 1.480987 13 1 0 -2.072348 1.143088 0.503051 14 1 0 -2.063343 -1.159505 0.502551 15 1 0 0.179249 -1.241819 1.480727 16 1 0 0.105696 2.461405 0.199323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339144 0.000000 3 C 2.436251 1.503509 0.000000 4 C 2.872934 2.487661 1.542464 0.000000 5 C 2.487681 2.873024 2.571351 1.542404 0.000000 6 C 1.503511 2.436263 2.744146 2.571321 1.542458 7 H 1.082088 2.144313 3.460201 3.890527 3.345041 8 H 2.144314 1.082087 2.224893 3.345038 3.890642 9 H 3.362930 2.172119 1.104145 2.187009 3.517784 10 H 3.334984 2.843007 2.167505 1.107019 2.174123 11 H 2.843126 3.335233 3.305734 2.174128 1.107018 12 H 2.144415 2.815272 2.837657 2.932280 2.183065 13 H 3.437972 3.860469 3.325066 2.184272 1.104299 14 H 3.860454 3.437968 2.176604 1.104299 2.184267 15 H 2.815322 2.144428 1.110853 2.183076 2.932253 16 H 2.172123 3.362947 3.837421 3.517757 2.187011 6 7 8 9 10 6 C 0.000000 7 H 2.224890 0.000000 8 H 3.460211 2.559224 0.000000 9 H 3.837418 4.298313 2.424688 0.000000 10 H 3.305602 4.218030 3.461682 2.438168 0.000000 11 H 2.167512 3.461769 4.218345 4.137430 2.270048 12 H 1.110857 2.887693 3.833713 3.919331 3.887429 13 H 2.176601 4.266275 4.908576 4.231670 2.890057 14 H 3.325137 4.908537 4.266258 2.563935 1.767803 15 H 2.837673 3.833786 2.887692 1.769637 3.077658 16 H 1.104145 2.424681 4.298330 4.921988 4.137289 11 12 13 14 15 11 H 0.000000 12 H 3.077646 0.000000 13 H 1.767800 2.447961 0.000000 14 H 2.889964 3.422652 2.302611 0.000000 15 H 3.887479 2.484687 3.422473 2.448024 0.000000 16 H 2.438139 1.769638 2.563997 4.231744 3.919346 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): 4.6664550 4.6144317 2.6679189 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 146.9855906946 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -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) = -0.716322761861E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=2.82D-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=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000646483 0.000063763 0.001281594 2 6 0.000642714 -0.000056478 0.001277739 3 6 -0.000130110 -0.001725119 -0.002147679 4 6 -0.000456300 -0.000031129 0.001008216 5 6 -0.000453405 0.000023611 0.001008520 6 6 -0.000141757 0.001726365 -0.002147407 7 1 0.000156655 -0.000087812 0.000345106 8 1 0.000155575 0.000088732 0.000344044 9 1 -0.000045556 0.000123818 -0.000554829 10 1 -0.000256154 0.000045133 0.000171321 11 1 -0.000255433 -0.000047558 0.000171263 12 1 -0.000002308 0.000566734 -0.000315203 13 1 0.000091393 -0.000037933 0.000213675 14 1 0.000090804 0.000038394 0.000213742 15 1 0.000002159 -0.000565836 -0.000314743 16 1 -0.000044761 -0.000124684 -0.000555360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147679 RMS 0.000705293 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 = 0.033034175 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.68816 # 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 1.244517 0.674320 -0.280188 2 6 0 1.249784 -0.664490 -0.280300 3 6 0 0.098494 -1.381335 0.367082 4 6 0 -1.236513 -0.775843 -0.110967 5 6 0 -1.242591 0.766153 -0.110711 6 6 0 0.087663 1.381987 0.367372 7 1 0 2.019390 1.284057 -0.727256 8 1 0 2.029433 -1.268039 -0.727456 9 1 0 0.121907 -2.465620 0.157160 10 1 0 -1.442340 -1.138275 -1.136708 11 1 0 -1.451409 1.127291 -1.136303 12 1 0 0.170194 1.280952 1.470610 13 1 0 -2.068183 1.141054 0.520271 14 1 0 -2.059208 -1.157449 0.519778 15 1 0 0.180171 -1.279874 1.470342 16 1 0 0.102567 2.466465 0.157667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338821 0.000000 3 C 2.440911 1.502810 0.000000 4 C 2.878737 2.494543 1.541881 0.000000 5 C 2.494567 2.878790 2.576528 1.542008 0.000000 6 C 1.502810 2.440916 2.763343 2.576526 1.541880 7 H 1.082625 2.142172 3.462908 3.901783 3.359892 8 H 2.142172 1.082624 2.222471 3.359870 3.901853 9 H 3.363146 2.169688 1.104667 2.184615 3.518233 10 H 3.352362 2.864514 2.166710 1.107188 2.172421 11 H 2.864635 3.352561 3.309920 2.172421 1.107187 12 H 2.141838 2.831244 2.882826 2.951376 2.182099 13 H 3.439849 3.861322 3.328723 2.182803 1.104668 14 H 3.861338 3.439849 2.174654 1.104668 2.182802 15 H 2.831266 2.141849 1.110922 2.182105 2.951306 16 H 2.169689 3.363153 3.853497 3.518219 2.184614 6 7 8 9 10 6 C 0.000000 7 H 2.222470 0.000000 8 H 3.462912 2.552116 0.000000 9 H 3.853497 4.294498 2.419795 0.000000 10 H 3.309817 4.244870 3.498219 2.425450 0.000000 11 H 2.166715 3.498335 4.245118 4.130058 2.265584 12 H 1.110925 2.872308 3.845208 3.970426 3.905257 13 H 2.174649 4.276100 4.914368 4.235143 2.886624 14 H 3.328817 4.914368 4.276075 2.569059 1.767722 15 H 2.882812 3.845245 2.872322 1.770264 3.073972 16 H 1.104668 2.419791 4.294506 4.932123 4.129927 11 12 13 14 15 11 H 0.000000 12 H 3.073956 0.000000 13 H 1.767721 2.435784 0.000000 14 H 2.886532 3.438039 2.298521 0.000000 15 H 3.905265 2.560845 3.437822 2.435852 0.000000 16 H 2.425404 1.770264 2.569115 4.235228 3.970415 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): 4.6536965 4.6108757 2.6477468 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 146.8650042646 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 -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) = -0.115177168604E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=8.90D-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=5.15D-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=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-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 0.000468625 0.000070408 0.000959258 2 6 0.000467647 -0.000066065 0.000957233 3 6 -0.000086762 -0.001208325 -0.001581678 4 6 -0.000330676 -0.000040989 0.000743717 5 6 -0.000329887 0.000037081 0.000743544 6 6 -0.000095736 0.001208673 -0.001581365 7 1 0.000090959 -0.000069636 0.000268687 8 1 0.000090375 0.000070118 0.000268132 9 1 -0.000032023 0.000160535 -0.000394690 10 1 -0.000185362 0.000035570 0.000150465 11 1 -0.000184919 -0.000037201 0.000150383 12 1 -0.000007133 0.000418066 -0.000294059 13 1 0.000084876 -0.000030795 0.000149468 14 1 0.000084564 0.000031392 0.000149556 15 1 -0.000003747 -0.000417683 -0.000293742 16 1 -0.000030803 -0.000161148 -0.000394909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581678 RMS 0.000516128 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 = 0.045062938 at pt 48 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 4.94951 # 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 1.248557 0.674172 -0.272461 2 6 0 1.253813 -0.664309 -0.272585 3 6 0 0.097552 -1.390511 0.353634 4 6 0 -1.239421 -0.775660 -0.104866 5 6 0 -1.245492 0.765940 -0.104613 6 6 0 0.086651 1.391161 0.353926 7 1 0 2.034865 1.280777 -0.704855 8 1 0 2.044862 -1.264640 -0.705085 9 1 0 0.118918 -2.469496 0.115426 10 1 0 -1.461843 -1.136247 -1.127960 11 1 0 -1.470884 1.125097 -1.127559 12 1 0 0.170717 1.319010 1.459412 13 1 0 -2.063635 1.139075 0.537631 14 1 0 -2.054681 -1.155440 0.537148 15 1 0 0.180998 -1.317904 1.459136 16 1 0 0.099544 2.470326 0.115916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338491 0.000000 3 C 2.445347 1.502151 0.000000 4 C 2.884464 2.501349 1.541351 0.000000 5 C 2.501374 2.884502 2.581479 1.541612 0.000000 6 C 1.502151 2.445351 2.781693 2.581487 1.541352 7 H 1.083150 2.140154 3.465452 3.912783 3.374328 8 H 2.140154 1.083150 2.220078 3.374297 3.912832 9 H 3.362914 2.167312 1.105174 2.182360 3.518249 10 H 3.369832 2.886032 2.165984 1.107346 2.170798 11 H 2.886154 3.370004 3.313941 2.170796 1.107346 12 H 2.139378 2.847185 2.927388 2.970370 2.181218 13 H 3.441366 3.861879 3.332175 2.181363 1.105019 14 H 3.861907 3.441368 2.172797 1.105018 2.181363 15 H 2.847188 2.139387 1.111022 2.181221 2.970284 16 H 2.167311 3.362916 3.868149 3.518238 2.182358 6 7 8 9 10 6 C 0.000000 7 H 2.220076 0.000000 8 H 3.465455 2.545437 0.000000 9 H 3.868152 4.290485 2.415404 0.000000 10 H 3.313852 4.271767 3.534443 2.412958 0.000000 11 H 2.165987 3.534570 4.271978 4.122327 2.261363 12 H 1.111024 2.856669 3.856516 4.020170 3.922759 13 H 2.172792 4.285038 4.919547 4.238347 2.883304 14 H 3.332274 4.919564 4.285012 2.574710 1.767601 15 H 2.927358 3.856530 2.856691 1.770756 3.070016 16 H 1.105175 2.415400 4.290487 4.939860 4.122199 11 12 13 14 15 11 H 0.000000 12 H 3.069996 0.000000 13 H 1.767600 2.423714 0.000000 14 H 2.883213 3.453386 2.294532 0.000000 15 H 3.922749 2.636934 3.453157 2.423782 0.000000 16 H 2.412905 1.770756 2.574765 4.238432 4.020145 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): 4.6416637 4.6071064 2.6283658 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 146.7489019842 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 -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) = -0.146088714015E-02 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=2.79D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.48D-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 0.000289939 0.000078586 0.000666147 2 6 0.000290142 -0.000076133 0.000665367 3 6 -0.000046652 -0.000807530 -0.001061491 4 6 -0.000199639 -0.000051485 0.000507226 5 6 -0.000199659 0.000049533 0.000507011 6 6 -0.000052868 0.000807583 -0.001061216 7 1 0.000031784 -0.000056872 0.000197028 8 1 0.000031399 0.000056980 0.000196805 9 1 -0.000020480 0.000186823 -0.000252864 10 1 -0.000118074 0.000028236 0.000126607 11 1 -0.000117771 -0.000029237 0.000126528 12 1 -0.000010655 0.000290320 -0.000272781 13 1 0.000075017 -0.000024047 0.000090560 14 1 0.000074838 0.000024637 0.000090623 15 1 -0.000008306 -0.000290225 -0.000272620 16 1 -0.000019013 -0.000187170 -0.000252929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061491 RMS 0.000351203 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 = 0.066083675 at pt 48 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.21086 # 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 1.252405 0.674022 -0.264649 2 6 0 1.257657 -0.664129 -0.264779 3 6 0 0.096630 -1.399439 0.340109 4 6 0 -1.242155 -0.775487 -0.098736 5 6 0 -1.248222 0.765742 -0.098486 6 6 0 0.085658 1.400086 0.340403 7 1 0 2.049674 1.277623 -0.682208 8 1 0 2.059639 -1.261374 -0.682453 9 1 0 0.116036 -2.472304 0.073482 10 1 0 -1.481132 -1.134268 -1.118900 11 1 0 -1.490147 1.122958 -1.118503 12 1 0 0.171162 1.357360 1.447419 13 1 0 -2.058708 1.137143 0.554941 14 1 0 -2.049772 -1.153471 0.554469 15 1 0 0.181749 -1.356240 1.447136 16 1 0 0.096638 2.473118 0.073968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338162 0.000000 3 C 2.449651 1.501518 0.000000 4 C 2.889885 2.507795 1.540859 0.000000 5 C 2.507819 2.889916 2.586310 1.541241 0.000000 6 C 1.501517 2.449655 2.799546 2.586319 1.540861 7 H 1.083664 2.138210 3.467878 3.923244 3.388048 8 H 2.138211 1.083663 2.217679 3.388016 3.923284 9 H 3.362296 2.164997 1.105669 2.180259 3.517912 10 H 3.387016 2.907149 2.165261 1.107505 2.169223 11 H 2.907267 3.387175 3.317815 2.169220 1.107504 12 H 2.137104 2.863305 2.971806 2.989498 2.180478 13 H 3.442336 3.861969 3.335548 2.179956 1.105348 14 H 3.862002 3.442341 2.171058 1.105348 2.179956 15 H 2.863298 2.137112 1.111134 2.180481 2.989409 16 H 2.164995 3.362296 3.881691 3.517901 2.180257 6 7 8 9 10 6 C 0.000000 7 H 2.217677 0.000000 8 H 3.467881 2.539017 0.000000 9 H 3.881696 4.286254 2.411510 0.000000 10 H 3.317732 4.298198 3.569831 2.400637 0.000000 11 H 2.165264 3.569959 4.298390 4.114189 2.257243 12 H 1.111135 2.840859 3.867876 4.069037 3.940086 13 H 2.171053 4.292910 4.923902 4.241394 2.880043 14 H 3.335647 4.923926 4.292886 2.580967 1.767451 15 H 2.971770 3.867879 2.840883 1.771113 3.065775 16 H 1.105670 2.411505 4.286254 4.945459 4.114063 11 12 13 14 15 11 H 0.000000 12 H 3.065754 0.000000 13 H 1.767450 2.411915 0.000000 14 H 2.879955 3.469032 2.290632 0.000000 15 H 3.940070 2.713621 3.468806 2.411981 0.000000 16 H 2.400584 1.771112 2.581023 4.241474 4.069006 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): 4.6296375 4.6038719 2.6098348 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 146.6374529264 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -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) = -0.165880550512E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-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=9.46D-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 0.000134484 0.000086221 0.000405484 2 6 0.000135081 -0.000085127 0.000405265 3 6 -0.000011787 -0.000482012 -0.000596567 4 6 -0.000086307 -0.000061013 0.000298103 5 6 -0.000086653 0.000060209 0.000297993 6 6 -0.000015527 0.000482075 -0.000596397 7 1 -0.000016692 -0.000045999 0.000130906 8 1 -0.000017002 0.000045795 0.000130844 9 1 -0.000010719 0.000206418 -0.000126677 10 1 -0.000058728 0.000022043 0.000102844 11 1 -0.000058519 -0.000022536 0.000102781 12 1 -0.000013668 0.000177031 -0.000252997 13 1 0.000063744 -0.000018180 0.000039026 14 1 0.000063631 0.000018698 0.000039050 15 1 -0.000012246 -0.000177063 -0.000252951 16 1 -0.000009091 -0.000206559 -0.000126708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596567 RMS 0.000211385 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 = 0.109307131 at pt 48 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.47222 # 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 1.256016 0.673873 -0.256750 2 6 0 1.261266 -0.663954 -0.256883 3 6 0 0.095730 -1.408172 0.326531 4 6 0 -1.244676 -0.775330 -0.092583 5 6 0 -1.250739 0.765563 -0.092334 6 6 0 0.084689 1.408815 0.326827 7 1 0 2.063763 1.274565 -0.659414 8 1 0 2.073701 -1.258209 -0.659663 9 1 0 0.113271 -2.474060 0.031326 10 1 0 -1.500113 -1.132319 -1.109556 11 1 0 -1.509107 1.120854 -1.109161 12 1 0 0.171521 1.396078 1.434603 13 1 0 -2.053402 1.135249 0.572152 14 1 0 -2.044483 -1.151537 0.571685 15 1 0 0.182414 -1.394949 1.434312 16 1 0 0.093858 2.474860 0.031810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 C 2.453853 1.500902 0.000000 4 C 2.894926 2.513790 1.540400 0.000000 5 C 2.513814 2.894955 2.591052 1.540905 0.000000 6 C 1.500902 2.453857 2.817009 2.591062 1.540401 7 H 1.084169 2.136326 3.470205 3.933082 3.400968 8 H 2.136326 1.084169 2.215273 3.400937 3.933118 9 H 3.361300 2.162739 1.106151 2.178315 3.517240 10 H 3.403800 2.927734 2.164522 1.107666 2.167691 11 H 2.927849 3.403951 3.321549 2.167688 1.107666 12 H 2.135037 2.879652 3.016188 3.008807 2.179887 13 H 3.442701 3.861534 3.338875 2.178583 1.105657 14 H 3.861570 3.442708 2.169441 1.105656 2.178583 15 H 2.879642 2.135044 1.111246 2.179890 3.008719 16 H 2.162736 3.361299 3.894201 3.517226 2.178313 6 7 8 9 10 6 C 0.000000 7 H 2.215271 0.000000 8 H 3.470208 2.532794 0.000000 9 H 3.894208 4.281790 2.408120 0.000000 10 H 3.321468 4.323994 3.604219 2.388491 0.000000 11 H 2.164525 3.604344 4.324176 4.105634 2.253191 12 H 1.111247 2.824933 3.879366 4.117104 3.957259 13 H 2.169437 4.299675 4.927371 4.244299 2.876827 14 H 3.338971 4.927399 4.299655 2.587848 1.767281 15 H 3.016150 3.879364 2.824959 1.771336 3.061231 16 H 1.106151 2.408116 4.281789 4.948958 4.105508 11 12 13 14 15 11 H 0.000000 12 H 3.061208 0.000000 13 H 1.767280 2.400445 0.000000 14 H 2.876741 3.485060 2.286804 0.000000 15 H 3.957242 2.791048 3.484838 2.400509 0.000000 16 H 2.388439 1.771335 2.587905 4.244375 4.117071 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): 4.6174083 4.6014084 2.5921606 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 146.5307231986 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -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) = -0.175973759616E-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=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-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=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000010628 0.000093079 0.000175305 2 6 0.000011347 -0.000092998 0.000175253 3 6 0.000017336 -0.000210939 -0.000189599 4 6 0.000001867 -0.000068655 0.000115480 5 6 0.000001351 0.000068625 0.000115510 6 6 0.000015706 0.000211129 -0.000189554 7 1 -0.000055071 -0.000036663 0.000072153 8 1 -0.000055337 0.000036199 0.000072143 9 1 -0.000002651 0.000219779 -0.000014905 10 1 -0.000008351 0.000016685 0.000080572 11 1 -0.000008216 -0.000016765 0.000080546 12 1 -0.000016176 0.000075064 -0.000233893 13 1 0.000052076 -0.000013203 -0.000005092 14 1 0.000051987 0.000013620 -0.000005095 15 1 -0.000015574 -0.000075140 -0.000233879 16 1 -0.000000922 -0.000219818 -0.000014945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233893 RMS 0.000105429 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 = 0.228437224 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 5.73361 # 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 1.229070 0.716167 -0.278510 2 6 0 1.234976 -0.706686 -0.278525 3 6 0 0.376173 -1.413887 0.518488 4 6 0 -1.496714 -0.689100 -0.256513 5 6 0 -1.501811 0.678060 -0.256104 6 6 0 0.364341 1.416229 0.518558 7 1 0 1.809470 1.227375 -1.046527 8 1 0 1.819675 -1.213019 -1.046532 9 1 0 0.254369 -2.483048 0.408489 10 1 0 -1.304297 -1.250432 -1.163272 11 1 0 -1.314471 1.241253 -1.162821 12 1 0 0.019668 1.035899 1.475525 13 1 0 -2.004744 1.241922 0.520016 14 1 0 -1.995116 -1.257368 0.519243 15 1 0 0.028044 -1.036380 1.475288 16 1 0 0.234186 2.484472 0.408830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422865 0.000000 3 C 2.428943 1.368541 0.000000 4 C 3.066782 2.731835 2.152590 0.000000 5 C 2.731238 3.067251 2.916000 1.367169 0.000000 6 C 1.368635 2.429015 2.830140 2.914904 2.151166 7 H 1.089977 2.158811 3.388197 3.902288 3.448347 8 H 2.158802 1.089991 2.138535 3.449210 3.902976 9 H 3.414233 2.142205 1.081685 2.593601 3.676745 10 H 3.326899 2.743418 2.383067 1.083665 2.140338 11 H 2.743597 3.328082 3.568592 2.140297 1.083706 12 H 2.154419 2.755044 2.654141 2.876628 2.332699 13 H 3.372182 3.864004 3.566803 2.142414 1.083164 14 H 3.863499 3.372414 2.376449 1.083112 2.142521 15 H 2.754939 2.154354 1.085897 2.333372 2.877061 16 H 2.142226 3.414312 3.902484 3.675629 2.592093 6 7 8 9 10 6 C 0.000000 7 H 2.138587 0.000000 8 H 3.388280 2.440415 0.000000 9 H 3.902380 4.278160 2.486010 0.000000 10 H 3.567069 3.981042 3.126375 2.533616 0.000000 11 H 2.382448 3.126136 3.982442 4.335977 2.491706 12 H 1.085926 3.098516 3.828632 3.684649 3.734092 13 H 2.375489 4.123409 4.806972 4.357916 3.088027 14 H 3.565832 4.806294 4.123863 2.564125 1.818828 15 H 2.654000 3.828527 3.098502 1.811665 2.963604 16 H 1.081722 2.485936 4.278234 4.967561 4.334506 11 12 13 14 15 11 H 0.000000 12 H 2.963607 0.000000 13 H 1.818905 2.248041 0.000000 14 H 3.087997 3.198891 2.499308 0.000000 15 H 3.734914 2.072296 3.199286 2.248563 0.000000 16 H 2.532592 1.811689 2.563026 4.356988 3.684593 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): 4.3834838 3.8275317 2.4374485 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 143.9268494153 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000878 0.000003 -0.002912 Rot= 0.999999 -0.000007 0.001447 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) = 0.111877678964 A.U. after 17 cycles NFock= 16 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.40D-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=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.77D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.92D-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 -0.000184460 0.002549165 0.000650517 2 6 -0.000148064 -0.002525228 0.000616816 3 6 0.010087276 -0.003764061 0.003819707 4 6 -0.010425698 0.002412308 -0.004154283 5 6 -0.010472936 -0.002512179 -0.004168948 6 6 0.010128729 0.003841419 0.003810857 7 1 -0.000228359 -0.000161289 -0.000287386 8 1 -0.000233017 0.000160078 -0.000289393 9 1 0.000437661 -0.000217519 0.000281229 10 1 0.000343314 -0.000017741 0.000286148 11 1 0.000356258 0.000019386 0.000296021 12 1 -0.000471828 -0.000061272 -0.000612749 13 1 0.000424538 0.000021572 0.000036035 14 1 0.000437287 -0.000015357 0.000050040 15 1 -0.000486002 0.000055741 -0.000614653 16 1 0.000435300 0.000214976 0.000280042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010472936 RMS 0.003367209 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 = 0.000023004 at pt 19 Maximum DWI gradient std dev = 0.035210346 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.26117 # 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 1.228479 0.720789 -0.277121 2 6 0 1.234407 -0.711295 -0.277155 3 6 0 0.393325 -1.419895 0.524209 4 6 0 -1.514009 -0.684138 -0.263370 5 6 0 -1.519170 0.672927 -0.262993 6 6 0 0.381547 1.422391 0.524304 7 1 0 1.805747 1.224786 -1.052480 8 1 0 1.815884 -1.210454 -1.052508 9 1 0 0.263965 -2.487810 0.414197 10 1 0 -1.297764 -1.252456 -1.160135 11 1 0 -1.307786 1.243313 -1.159640 12 1 0 0.009739 1.033956 1.467377 13 1 0 -1.998592 1.244010 0.522345 14 1 0 -1.988753 -1.259385 0.521733 15 1 0 0.017946 -1.034537 1.467104 16 1 0 0.243728 2.489293 0.414527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432097 0.000000 3 C 2.433544 1.360778 0.000000 4 C 3.081436 2.748585 2.190786 0.000000 5 C 2.748102 3.081957 2.942317 1.357074 0.000000 6 C 1.360816 2.433582 2.842310 2.941263 2.189580 7 H 1.090153 2.162399 3.387509 3.909919 3.461635 8 H 2.162400 1.090159 2.133911 3.462360 3.910632 9 H 3.421011 2.139096 1.081333 2.621741 3.691669 10 H 3.324953 2.735763 2.392662 1.083483 2.135646 11 H 2.735783 3.325961 3.580754 2.135624 1.083512 12 H 2.150970 2.754834 2.656706 2.875611 2.337111 13 H 3.365545 3.861956 3.580176 2.137737 1.082930 14 H 3.861325 3.365618 2.387481 1.082902 2.137786 15 H 2.754792 2.150977 1.085570 2.337565 2.876004 16 H 2.139092 3.421057 3.913586 3.690507 2.620311 6 7 8 9 10 6 C 0.000000 7 H 2.133926 0.000000 8 H 3.387555 2.435262 0.000000 9 H 3.913518 4.279207 2.488236 0.000000 10 H 3.579417 3.972417 3.115790 2.538428 0.000000 11 H 2.391983 3.115432 3.973633 4.343805 2.495789 12 H 1.085591 3.100281 3.827448 3.684652 3.720358 13 H 2.386815 4.117455 4.801540 4.365472 3.090994 14 H 3.579141 4.800779 4.117753 2.568137 1.818294 15 H 2.656609 3.827411 3.100318 1.811392 2.946348 16 H 1.081354 2.488170 4.279252 4.977144 4.342401 11 12 13 14 15 11 H 0.000000 12 H 2.946340 0.000000 13 H 1.818319 2.229484 0.000000 14 H 3.090991 3.185533 2.503414 0.000000 15 H 3.721014 2.068510 3.186028 2.229602 0.000000 16 H 2.537255 1.811421 2.567168 4.364407 3.684599 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): 4.3607610 3.7812572 2.4150166 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 143.7318082222 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000352 0.000001 -0.000121 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109543312715 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044668 0.003468062 0.000852198 2 6 -0.000031120 -0.003465433 0.000850102 3 6 0.015321331 -0.005824132 0.005780390 4 6 -0.016011986 0.003304415 -0.006352490 5 6 -0.016034696 -0.003445393 -0.006376341 6 6 0.015327418 0.005959961 0.005805155 7 1 -0.000274920 -0.000220102 -0.000430404 8 1 -0.000277672 0.000217653 -0.000430048 9 1 0.000838717 -0.000400755 0.000505575 10 1 0.000378831 -0.000084403 0.000283849 11 1 0.000380493 0.000084786 0.000285311 12 1 -0.000629378 -0.000051770 -0.000716964 13 1 0.000424478 0.000091763 0.000077504 14 1 0.000429905 -0.000087899 0.000079453 15 1 -0.000631253 0.000045936 -0.000718582 16 1 0.000834519 0.000407312 0.000505291 ------------------------------------------------------------------- Cartesian Forces: Max 0.016034696 RMS 0.005112396 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 = 0.000017147 at pt 45 Maximum DWI gradient std dev = 0.020777629 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.52236 # 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 1.228450 0.724569 -0.276155 2 6 0 1.234396 -0.715072 -0.276192 3 6 0 0.410289 -1.426310 0.530435 4 6 0 -1.531724 -0.680390 -0.270379 5 6 0 -1.536903 0.669025 -0.270024 6 6 0 0.398513 1.428954 0.530555 7 1 0 1.802750 1.222197 -1.058079 8 1 0 1.812857 -1.207894 -1.058100 9 1 0 0.276304 -2.493399 0.421280 10 1 0 -1.293749 -1.254232 -1.157883 11 1 0 -1.303765 1.245102 -1.157389 12 1 0 0.001931 1.033306 1.460140 13 1 0 -1.994842 1.245834 0.523663 14 1 0 -1.984950 -1.261183 0.523075 15 1 0 0.010121 -1.033957 1.459857 16 1 0 0.256012 2.494977 0.421607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439654 0.000000 3 C 2.438494 1.354865 0.000000 4 C 3.097177 2.766344 2.229151 0.000000 5 C 2.765918 3.097719 2.970307 1.349424 0.000000 6 C 1.354893 2.438522 2.855288 2.969282 2.228061 7 H 1.090348 2.165037 3.387759 3.919059 3.475675 8 H 2.165036 1.090353 2.130340 3.476347 3.919794 9 H 3.427582 2.137020 1.080993 2.652237 3.710330 10 H 3.324843 2.731225 2.404948 1.083324 2.132213 11 H 2.731234 3.325816 3.594881 2.132198 1.083344 12 H 2.148113 2.755113 2.660981 2.878115 2.343966 13 H 3.361701 3.861722 3.595143 2.134319 1.082754 14 H 3.861077 3.361734 2.400936 1.082730 2.134351 15 H 2.755082 2.148117 1.085311 2.344357 2.878527 16 H 2.137019 3.427620 3.925829 3.709151 2.650849 6 7 8 9 10 6 C 0.000000 7 H 2.130350 0.000000 8 H 3.387796 2.430112 0.000000 9 H 3.925777 4.280677 2.490398 0.000000 10 H 3.593613 3.966228 3.108553 2.548403 0.000000 11 H 2.404309 3.108186 3.967415 4.354906 2.499354 12 H 1.085330 3.101622 3.826743 3.686755 3.710210 13 H 2.400359 4.113899 4.798054 4.376123 3.093454 14 H 3.594132 4.797280 4.114158 2.577206 1.817533 15 H 2.660898 3.826715 3.101648 1.810930 2.932773 16 H 1.081010 2.490349 4.280719 4.988417 4.353518 11 12 13 14 15 11 H 0.000000 12 H 2.932772 0.000000 13 H 1.817559 2.215684 0.000000 14 H 3.093451 3.176549 2.507036 0.000000 15 H 3.710846 2.067279 3.177071 2.215739 0.000000 16 H 2.547218 1.810963 2.576260 4.375036 3.686706 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): 4.3353680 3.7316012 2.3908175 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 143.4978875509 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000377 0.000001 -0.000094 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) = 0.106579627971 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411386 0.003232620 0.000645039 2 6 0.000425010 -0.003226336 0.000641961 3 6 0.017288552 -0.006930735 0.006916518 4 6 -0.018568925 0.002762789 -0.007344132 5 6 -0.018593641 -0.002923218 -0.007365355 6 6 0.017285805 0.007080863 0.006941721 7 1 -0.000228373 -0.000235648 -0.000448380 8 1 -0.000230925 0.000233345 -0.000447852 9 1 0.001230395 -0.000534708 0.000697426 10 1 0.000179190 -0.000094081 0.000199644 11 1 0.000179789 0.000093950 0.000199588 12 1 -0.000502568 0.000055698 -0.000662383 13 1 0.000199173 0.000100024 -0.000005205 14 1 0.000202774 -0.000098798 -0.000003206 15 1 -0.000503236 -0.000060143 -0.000662764 16 1 0.001225592 0.000544379 0.000697380 ------------------------------------------------------------------- Cartesian Forces: Max 0.018593641 RMS 0.005837490 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 = 0.000010738 at pt 45 Maximum DWI gradient std dev = 0.011152634 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.78357 # 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 1.228908 0.727565 -0.275539 2 6 0 1.234867 -0.718062 -0.275579 3 6 0 0.426992 -1.432983 0.537025 4 6 0 -1.549709 -0.677732 -0.277474 5 6 0 -1.554909 0.666213 -0.277138 6 6 0 0.415210 1.435772 0.537169 7 1 0 1.800657 1.219695 -1.063090 8 1 0 1.810737 -1.205414 -1.063105 9 1 0 0.291850 -2.499795 0.429764 10 1 0 -1.292777 -1.255731 -1.156733 11 1 0 -1.302793 1.246594 -1.156242 12 1 0 -0.003188 1.034182 1.454235 13 1 0 -1.994231 1.247366 0.523596 14 1 0 -1.984300 -1.262715 0.523028 15 1 0 0.004999 -1.034879 1.453946 16 1 0 0.271503 2.501495 0.430092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445640 0.000000 3 C 2.443624 1.350592 0.000000 4 C 3.113772 2.784869 2.267412 0.000000 5 C 2.784494 3.114334 2.999570 1.343955 0.000000 6 C 1.350612 2.443644 2.868780 2.998574 2.266426 7 H 1.090562 2.166840 3.388809 3.929679 3.490542 8 H 2.166840 1.090566 2.127664 3.491169 3.930433 9 H 3.433858 2.135734 1.080673 2.685412 3.732805 10 H 3.326990 2.730294 2.420297 1.083141 2.129852 11 H 2.730301 3.327937 3.611018 2.129843 1.083157 12 H 2.145737 2.755974 2.667065 2.884648 2.353910 13 H 3.361165 3.863763 3.612031 2.131974 1.082551 14 H 3.863111 3.361169 2.417337 1.082533 2.131996 15 H 2.755953 2.145741 1.085039 2.354248 2.885079 16 H 2.135735 3.433888 3.939001 3.731615 2.684067 6 7 8 9 10 6 C 0.000000 7 H 2.127670 0.000000 8 H 3.388839 2.425130 0.000000 9 H 3.938964 4.282489 2.492206 0.000000 10 H 3.609808 3.963059 3.105333 2.564314 0.000000 11 H 2.419703 3.104964 3.964226 4.369638 2.502346 12 H 1.085054 3.102450 3.826632 3.691284 3.704577 13 H 2.416834 4.113333 4.797033 4.390465 3.095325 14 H 3.611050 4.796251 4.113563 2.592282 1.816549 15 H 2.666996 3.826612 3.102469 1.810307 2.923806 16 H 1.080686 2.492170 4.282528 5.001331 4.368264 11 12 13 14 15 11 H 0.000000 12 H 2.923813 0.000000 13 H 1.816574 2.208118 0.000000 14 H 3.095324 3.172962 2.510100 0.000000 15 H 3.705202 2.069077 3.173502 2.208128 0.000000 16 H 2.563131 1.810340 2.591357 4.389369 3.691238 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): 4.3080005 3.6790861 2.3651551 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 143.2274637507 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000402 0.000001 -0.000060 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103396773475 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-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 0.000801132 0.002657400 0.000423300 2 6 0.000810771 -0.002648936 0.000420550 3 6 0.017522468 -0.007213972 0.007286316 4 6 -0.019245315 0.002005548 -0.007584413 5 6 -0.019270462 -0.002169890 -0.007603379 6 6 0.017513128 0.007364968 0.007310300 7 1 -0.000154063 -0.000228647 -0.000408260 8 1 -0.000156397 0.000226906 -0.000407699 9 1 0.001541826 -0.000609874 0.000827724 10 1 -0.000076780 -0.000088003 0.000088306 11 1 -0.000077079 0.000086003 0.000088087 12 1 -0.000293084 0.000180855 -0.000527498 13 1 -0.000081706 0.000093194 -0.000107511 14 1 -0.000078808 -0.000094277 -0.000105950 15 1 -0.000292611 -0.000183475 -0.000527816 16 1 0.001536980 0.000622201 0.000827944 ------------------------------------------------------------------- Cartesian Forces: Max 0.019270462 RMS 0.005979720 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654830 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04481 # 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 1.229719 0.729929 -0.275141 2 6 0 1.235687 -0.720418 -0.275184 3 6 0 0.443421 -1.439695 0.543779 4 6 0 -1.567809 -0.675863 -0.284585 5 6 0 -1.573031 0.664190 -0.284266 6 6 0 0.431629 1.442625 0.543944 7 1 0 1.799388 1.217294 -1.067474 8 1 0 1.809443 -1.203028 -1.067482 9 1 0 0.310391 -2.506773 0.439405 10 1 0 -1.294675 -1.256993 -1.156643 11 1 0 -1.304700 1.247827 -1.156156 12 1 0 -0.005803 1.036498 1.449726 13 1 0 -1.996601 1.248651 0.522252 14 1 0 -1.986638 -1.264023 0.521700 15 1 0 0.002392 -1.037219 1.449432 16 1 0 0.289991 2.508621 0.439736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450359 0.000000 3 C 2.448706 1.347496 0.000000 4 C 3.130895 2.803866 2.305358 0.000000 5 C 2.803536 3.131472 3.029533 1.340063 0.000000 6 C 1.347510 2.448720 2.882344 3.028565 2.304464 7 H 1.090797 2.167996 3.390335 3.941443 3.506072 8 H 2.167996 1.090800 2.125603 3.506660 3.942215 9 H 3.439764 2.134918 1.080392 2.721034 3.758455 10 H 3.331286 2.732693 2.438400 1.082958 2.128254 11 H 2.732706 3.332216 3.628840 2.128249 1.082970 12 H 2.143750 2.757420 2.674710 2.894802 2.366758 13 H 3.363636 3.867921 3.630616 2.130399 1.082348 14 H 3.867267 3.363616 2.436501 1.082333 2.130413 15 H 2.757407 2.143753 1.084758 2.367050 2.895248 16 H 2.134920 3.439788 3.952665 3.757260 2.719734 6 7 8 9 10 6 C 0.000000 7 H 2.125607 0.000000 8 H 3.390360 2.420343 0.000000 9 H 3.952641 4.284445 2.493515 0.000000 10 H 3.627679 3.962735 3.105867 2.585644 0.000000 11 H 2.437852 3.105504 3.963892 4.387636 2.504840 12 H 1.084770 3.102853 3.827131 3.698040 3.703302 13 H 2.436062 4.115548 4.798328 4.408206 3.096713 14 H 3.629663 4.797541 4.115756 2.612956 1.815405 15 H 2.674654 3.827118 3.102866 1.809588 2.919299 16 H 1.080402 2.493489 4.284481 5.015436 4.386278 11 12 13 14 15 11 H 0.000000 12 H 2.919317 0.000000 13 H 1.815428 2.206466 0.000000 14 H 3.096713 3.174482 2.512694 0.000000 15 H 3.703918 2.073733 3.175033 2.206438 0.000000 16 H 2.584475 1.809618 2.612056 4.407108 3.697996 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): 4.2798367 3.6247899 2.3386194 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 142.9304241488 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000422 0.000001 -0.000026 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100216295347 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-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 0.001059398 0.002061992 0.000276977 2 6 0.001065172 -0.002052116 0.000274339 3 6 0.016872333 -0.006972592 0.007157492 4 6 -0.018855998 0.001367240 -0.007396108 5 6 -0.018879775 -0.001526930 -0.007412204 6 6 0.016859152 0.007116904 0.007179022 7 1 -0.000081591 -0.000212129 -0.000346027 8 1 -0.000083721 0.000210997 -0.000345539 9 1 0.001753515 -0.000632163 0.000895346 10 1 -0.000308301 -0.000075912 -0.000014264 11 1 -0.000309054 0.000072280 -0.000014589 12 1 -0.000087887 0.000289544 -0.000377273 13 1 -0.000334035 0.000080512 -0.000198308 14 1 -0.000331547 -0.000083593 -0.000196991 15 1 -0.000086631 -0.000290368 -0.000377650 16 1 0.001748970 0.000646335 0.000895776 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879775 RMS 0.005805051 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= -0.0001483745 Current lowest Hessian eigenvalue = 0.0000209514 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490927 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30607 # 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 1.230790 0.731793 -0.274862 2 6 0 1.236763 -0.722272 -0.274908 3 6 0 0.459590 -1.446291 0.550561 4 6 0 -1.585933 -0.674542 -0.291668 5 6 0 -1.591175 0.662716 -0.291363 6 6 0 0.447784 1.449359 0.550746 7 1 0 1.798834 1.214987 -1.071252 8 1 0 1.808866 -1.200731 -1.071254 9 1 0 0.331566 -2.514103 0.449916 10 1 0 -1.299105 -1.258054 -1.157501 11 1 0 -1.309141 1.248841 -1.157019 12 1 0 -0.006236 1.040087 1.446545 13 1 0 -2.001636 1.249731 0.519799 14 1 0 -1.991645 -1.265148 0.519262 15 1 0 0.001976 -1.040812 1.446245 16 1 0 0.311115 2.516121 0.450253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454077 0.000000 3 C 2.453594 1.345214 0.000000 4 C 3.148331 2.823149 2.342884 0.000000 5 C 2.822858 3.148919 3.059801 1.337268 0.000000 6 C 1.345224 2.453603 2.895674 3.058859 2.342073 7 H 1.091049 2.168654 3.392087 3.954076 3.522128 8 H 2.168654 1.091051 2.123942 3.522682 3.954863 9 H 3.445250 2.134341 1.080159 2.758756 3.786636 10 H 3.337500 2.738002 2.458844 1.082786 2.127171 11 H 2.738026 3.338418 3.648010 2.127169 1.082795 12 H 2.142083 2.759412 2.683627 2.908053 2.382176 13 H 3.368727 3.873961 3.650631 2.129346 1.082150 14 H 3.873305 3.368685 2.458118 1.082139 2.129354 15 H 2.759406 2.142086 1.084469 2.382425 2.908508 16 H 2.134344 3.445268 3.966462 3.785442 2.757501 6 7 8 9 10 6 C 0.000000 7 H 2.123945 0.000000 8 H 3.392109 2.415739 0.000000 9 H 3.966447 4.286367 2.494257 0.000000 10 H 3.646891 3.964921 3.109695 2.611616 0.000000 11 H 2.458343 3.109343 3.966072 4.408391 2.506916 12 H 1.084478 3.102929 3.828207 3.706703 3.705943 13 H 2.457736 4.120221 4.801681 4.428901 3.097720 14 H 3.649706 4.800889 4.120409 2.638562 1.814166 15 H 2.683582 3.828201 3.102939 1.808836 2.918818 16 H 1.080166 2.494240 4.286401 5.030266 4.407049 11 12 13 14 15 11 H 0.000000 12 H 2.918849 0.000000 13 H 1.814185 2.210074 0.000000 14 H 3.097721 3.180536 2.514899 0.000000 15 H 3.706551 2.080915 3.181092 2.210011 0.000000 16 H 2.610470 1.808863 2.637688 4.427806 3.706662 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): 4.2517423 3.5695343 2.3116469 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 142.6153117345 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000435 0.000001 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) = 0.971557168052E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-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 0.001207096 0.001554993 0.000206520 2 6 0.001209873 -0.001544394 0.000203897 3 6 0.015796501 -0.006440037 0.006742400 4 6 -0.017896534 0.000909676 -0.006977512 5 6 -0.017917468 -0.001060187 -0.006990717 6 6 0.015781442 0.006574125 0.006760983 7 1 -0.000022474 -0.000192531 -0.000281645 8 1 -0.000024413 0.000191934 -0.000281271 9 1 0.001866111 -0.000613650 0.000909072 10 1 -0.000483073 -0.000062884 -0.000094701 11 1 -0.000484029 0.000058059 -0.000095081 12 1 0.000077191 0.000367865 -0.000242075 13 1 -0.000526728 0.000067136 -0.000264046 14 1 -0.000524553 -0.000071700 -0.000262921 15 1 0.000078985 -0.000367244 -0.000242541 16 1 0.001862072 0.000628838 0.000909636 ------------------------------------------------------------------- Cartesian Forces: Max 0.017917468 RMS 0.005466350 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118292 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.56736 # 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 1.232065 0.733267 -0.274632 2 6 0 1.238040 -0.723735 -0.274680 3 6 0 0.475521 -1.452676 0.557287 4 6 0 -1.604038 -0.673595 -0.298695 5 6 0 -1.609298 0.661617 -0.298403 6 6 0 0.463700 1.455879 0.557489 7 1 0 1.798876 1.212764 -1.074489 8 1 0 1.808885 -1.198512 -1.074487 9 1 0 0.354936 -2.521571 0.461013 10 1 0 -1.305661 -1.258950 -1.159169 11 1 0 -1.315710 1.249675 -1.158691 12 1 0 -0.004850 1.044741 1.444548 13 1 0 -2.008963 1.250643 0.516436 14 1 0 -1.998946 -1.266123 0.515912 15 1 0 0.003386 -1.045455 1.444242 16 1 0 0.334437 2.523777 0.461358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457014 0.000000 3 C 2.458209 1.343487 0.000000 4 C 3.165962 2.842621 2.379966 0.000000 5 C 2.842366 3.166559 3.090132 1.335222 0.000000 6 C 1.343494 2.458215 2.908578 3.089214 2.379228 7 H 1.091313 2.168931 3.393896 3.967370 3.538605 8 H 2.168931 1.091315 2.122532 3.539128 3.968169 9 H 3.450289 2.133853 1.079975 2.798169 3.816754 10 H 3.345353 2.745759 2.481202 1.082629 2.126427 11 H 2.745796 3.346261 3.668214 2.126427 1.082636 12 H 2.140690 2.761888 2.693526 2.923863 2.399775 13 H 3.376052 3.881631 3.671820 2.128636 1.081964 14 H 3.880973 3.375988 2.481835 1.081955 2.128642 15 H 2.761889 2.140693 1.084173 2.399983 2.924322 16 H 2.133857 3.450303 3.980112 3.815567 2.796960 6 7 8 9 10 6 C 0.000000 7 H 2.122535 0.000000 8 H 3.393915 2.411297 0.000000 9 H 3.980105 4.288121 2.494437 0.000000 10 H 3.667131 3.969218 3.116283 2.641360 0.000000 11 H 2.480745 3.115943 3.970366 4.431342 2.508645 12 H 1.084180 3.102774 3.829799 3.716903 3.711933 13 H 2.481505 4.126998 4.806803 4.452042 3.098442 14 H 3.670919 4.806008 4.127168 2.668318 1.812896 15 H 2.693490 3.829797 3.102781 1.808105 2.921803 16 H 1.079981 2.494427 4.288153 5.045390 4.430018 11 12 13 14 15 11 H 0.000000 12 H 2.921850 0.000000 13 H 1.812913 2.218165 0.000000 14 H 3.098442 3.190435 2.516786 0.000000 15 H 3.712532 2.090212 3.190992 2.218067 0.000000 16 H 2.640243 1.808128 2.667476 4.450955 3.716864 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): 4.2242952 3.5138925 2.2845323 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 142.2887730685 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000443 0.000001 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) = 0.942771016859E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=2.92D-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=6.21D-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=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-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 0.001283874 0.001154103 0.000187145 2 6 0.001284578 -0.001143215 0.000184525 3 6 0.014536058 -0.005774854 0.006187439 4 6 -0.016657403 0.000599852 -0.006446425 5 6 -0.016674836 -0.000739063 -0.006456976 6 6 0.014520451 0.005897310 0.006203050 7 1 0.000020897 -0.000172720 -0.000224371 8 1 0.000019136 0.000172545 -0.000224120 9 1 0.001891866 -0.000567178 0.000881814 10 1 -0.000597135 -0.000050785 -0.000150772 11 1 -0.000598129 0.000045233 -0.000151165 12 1 0.000195836 0.000414173 -0.000132905 13 1 -0.000656739 0.000054735 -0.000303595 14 1 -0.000654854 -0.000060270 -0.000302642 15 1 0.000197973 -0.000412519 -0.000133440 16 1 0.001888428 0.000582652 0.000882440 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674836 RMS 0.005050792 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252392 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 1.82867 # 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 1.233520 0.734436 -0.274403 2 6 0 1.239495 -0.724892 -0.274454 3 6 0 0.491246 -1.458796 0.563912 4 6 0 -1.622118 -0.672904 -0.305656 5 6 0 -1.627396 0.660776 -0.305375 6 6 0 0.479407 1.462131 0.564131 7 1 0 1.799400 1.210611 -1.077270 8 1 0 1.809387 -1.196359 -1.077265 9 1 0 0.380036 -2.528990 0.472444 10 1 0 -1.313955 -1.259709 -1.161507 11 1 0 -1.324018 1.250358 -1.161034 12 1 0 -0.001970 1.050246 1.443574 13 1 0 -2.018231 1.251413 0.512347 14 1 0 -2.008191 -1.266971 0.511835 15 1 0 0.006295 -1.050935 1.443259 16 1 0 0.359493 2.531401 0.472797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459341 0.000000 3 C 2.462521 1.342143 0.000000 4 C 3.183748 2.862256 2.416626 0.000000 5 C 2.862031 3.184352 3.120399 1.333691 0.000000 6 C 1.342149 2.462524 2.920950 3.119505 2.415952 7 H 1.091585 2.168912 3.395655 3.981182 3.555428 8 H 2.168912 1.091587 2.121280 3.555926 3.981989 9 H 3.454876 2.133377 1.079838 2.838858 3.848297 10 H 3.354579 2.755540 2.505086 1.082490 2.125904 11 H 2.755592 3.355479 3.689192 2.125905 1.082496 12 H 2.139535 2.764772 2.704137 2.941757 2.419198 13 H 3.385280 3.890709 3.693964 2.128152 1.081792 14 H 3.890050 3.385198 2.507328 1.081785 2.128156 15 H 2.764778 2.139538 1.083872 2.419369 2.942214 16 H 2.133380 3.454885 3.993411 3.847122 2.837696 6 7 8 9 10 6 C 0.000000 7 H 2.121283 0.000000 8 H 3.395672 2.406990 0.000000 9 H 3.993410 4.289618 2.494103 0.000000 10 H 3.688141 3.975243 3.125120 2.674037 0.000000 11 H 2.504672 3.124794 3.976388 4.455953 2.510087 12 H 1.083878 3.102467 3.831823 3.728264 3.720704 13 H 2.507046 4.135560 4.813430 4.477134 3.098956 14 H 3.693085 4.812631 4.135713 2.701457 1.811653 15 H 2.704108 3.831825 3.102472 1.807432 2.927705 16 H 1.079843 2.494098 4.289647 5.060433 4.454648 11 12 13 14 15 11 H 0.000000 12 H 2.927770 0.000000 13 H 1.811667 2.230014 0.000000 14 H 3.098956 3.203523 2.518405 0.000000 15 H 3.721294 2.101197 3.204078 2.229883 0.000000 16 H 2.672954 1.807452 2.700649 4.476057 3.728227 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): 4.1978471 3.4582258 2.2574552 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 141.9555524471 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000445 0.000002 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) = 0.916116547789E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321366 0.000848312 0.000196287 2 6 0.001320759 -0.000837353 0.000193697 3 6 0.013219259 -0.005072130 0.005581203 4 6 -0.015305085 0.000393453 -0.005871232 5 6 -0.015318992 -0.000520627 -0.005879482 6 6 0.013203997 0.005182713 0.005594062 7 1 0.000050010 -0.000153756 -0.000177232 8 1 0.000048416 0.000153889 -0.000177094 9 1 0.001847634 -0.000504041 0.000826417 10 1 -0.000659026 -0.000040211 -0.000185253 11 1 -0.000659948 0.000034325 -0.000185630 12 1 0.000274368 0.000432338 -0.000050286 13 1 -0.000732937 0.000043661 -0.000321227 14 1 -0.000731341 -0.000049740 -0.000320437 15 1 0.000276695 -0.000430003 -0.000050846 16 1 0.001844825 0.000519170 0.000827052 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318992 RMS 0.004607670 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727510 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.08999 # 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 1.235155 0.735366 -0.274144 2 6 0 1.241130 -0.725809 -0.274198 3 6 0 0.506793 -1.464621 0.570418 4 6 0 -1.640190 -0.672394 -0.312548 5 6 0 -1.645482 0.660115 -0.312276 6 6 0 0.494936 1.468086 0.570651 7 1 0 1.800309 1.208518 -1.079681 8 1 0 1.810274 -1.194262 -1.079675 9 1 0 0.406413 -2.536211 0.483994 10 1 0 -1.323654 -1.260353 -1.164387 11 1 0 -1.333730 1.250916 -1.163919 12 1 0 0.002154 1.056396 1.443472 13 1 0 -2.029148 1.252060 0.507686 14 1 0 -2.019087 -1.267709 0.507185 15 1 0 0.010452 -1.057051 1.443149 16 1 0 0.385831 2.538836 0.484357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461187 0.000000 3 C 2.466524 1.341070 0.000000 4 C 3.201699 2.882070 2.452915 0.000000 5 C 2.881872 3.202306 3.150547 1.332519 0.000000 6 C 1.341075 2.466526 2.932732 3.149676 2.452298 7 H 1.091862 2.168665 3.397306 3.995417 3.572553 8 H 2.168665 1.091864 2.120132 3.573028 3.996231 9 H 3.459018 2.132876 1.079745 2.880430 3.880827 10 H 3.364957 2.767000 2.530180 1.082369 2.125527 11 H 2.767068 3.365850 3.710741 2.125528 1.082373 12 H 2.138588 2.767978 2.715219 2.961353 2.440162 13 H 3.396161 3.901029 3.716893 2.127815 1.081636 14 H 3.900369 3.396060 2.534333 1.081631 2.127817 15 H 2.767987 2.138591 1.083572 2.440298 2.961806 16 H 2.132880 3.459024 4.006209 3.879666 2.879313 6 7 8 9 10 6 C 0.000000 7 H 2.120135 0.000000 8 H 3.397320 2.402801 0.000000 9 H 4.006212 4.290807 2.493333 0.000000 10 H 3.709718 3.982669 3.135769 2.708894 0.000000 11 H 2.529805 3.135458 3.983812 4.481746 2.511290 12 H 1.083577 3.102065 3.834192 3.740434 3.731758 13 H 2.534094 4.145646 4.821345 4.503722 3.099318 14 H 3.716034 4.820543 4.145783 2.737277 1.810479 15 H 2.715197 3.834197 3.102068 1.806842 2.936055 16 H 1.079748 2.493333 4.290834 5.075088 4.480461 11 12 13 14 15 11 H 0.000000 12 H 2.936138 0.000000 13 H 1.810489 2.245031 0.000000 14 H 3.099319 3.219241 2.519790 0.000000 15 H 3.732337 2.113463 3.219791 2.244869 0.000000 16 H 2.707848 1.806858 2.736504 4.502658 3.740400 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): 4.1726016 3.4027420 2.2305152 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 141.6188771248 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000439 0.000002 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) = 0.891725796828E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339811 0.000619943 0.000218629 2 6 0.001338441 -0.000609010 0.000216130 3 6 0.011914597 -0.004383821 0.004973101 4 6 -0.013933662 0.000255857 -0.005291016 5 6 -0.013944368 -0.000371019 -0.005297343 6 6 0.011900268 0.004482849 0.004983558 7 1 0.000067625 -0.000135912 -0.000140161 8 1 0.000066191 0.000136251 -0.000140118 9 1 0.001750816 -0.000433168 0.000753726 10 1 -0.000680803 -0.000031291 -0.000202555 11 1 -0.000681595 0.000025364 -0.000202893 12 1 0.000322575 0.000427960 0.000009780 13 1 -0.000767389 0.000033948 -0.000322521 14 1 -0.000766081 -0.000040248 -0.000321880 15 1 0.000324963 -0.000425217 0.000009232 16 1 0.001748611 0.000447513 0.000754331 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944368 RMS 0.004164455 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442853 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.35133 # 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 1.236989 0.736108 -0.273835 2 6 0 1.242961 -0.726536 -0.273892 3 6 0 0.522190 -1.470136 0.576797 4 6 0 -1.658281 -0.672011 -0.319372 5 6 0 -1.663585 0.659584 -0.319107 6 6 0 0.510313 1.473728 0.577043 7 1 0 1.801522 1.206482 -1.081807 8 1 0 1.811465 -1.192219 -1.081800 9 1 0 0.433636 -2.543110 0.495490 10 1 0 -1.334491 -1.260901 -1.167701 11 1 0 -1.344579 1.251370 -1.167238 12 1 0 0.007349 1.063001 1.444122 13 1 0 -2.041487 1.252596 0.502575 14 1 0 -2.031407 -1.268346 0.502083 15 1 0 0.015685 -1.063612 1.443792 16 1 0 0.413018 2.545957 0.495862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462656 0.000000 3 C 2.470228 1.340196 0.000000 4 C 3.219855 2.902111 2.488890 0.000000 5 C 2.901936 3.220463 3.180560 1.331606 0.000000 6 C 1.340199 2.470228 2.943889 3.179711 2.488323 7 H 1.092139 2.168242 3.398815 4.010023 3.589955 8 H 2.168242 1.092141 2.119059 3.590411 4.010841 9 H 3.462731 2.132346 1.079688 2.922521 3.913969 10 H 3.376322 2.779874 2.556231 1.082264 2.125248 11 H 2.779956 3.377209 3.732704 2.125249 1.082267 12 H 2.137814 2.771417 2.726554 2.982365 2.462467 13 H 3.408516 3.912476 3.740484 2.127571 1.081496 14 H 3.911815 3.408399 2.562647 1.081493 2.127572 15 H 2.771428 2.137818 1.083277 2.462572 2.982811 16 H 2.132350 3.462735 4.018392 3.912826 2.921448 6 7 8 9 10 6 C 0.000000 7 H 2.119062 0.000000 8 H 3.398828 2.398722 0.000000 9 H 4.018398 4.291669 2.492220 0.000000 10 H 3.731706 3.991232 3.147877 2.745276 0.000000 11 H 2.555892 3.147581 3.992372 4.508303 2.512291 12 H 1.083281 3.101606 3.836813 3.753087 3.744686 13 H 2.562446 4.157056 4.830383 4.531410 3.099570 14 H 3.739644 4.829579 4.157180 2.775159 1.809400 15 H 2.726537 3.836820 3.101609 1.806343 2.946488 16 H 1.079690 2.492223 4.291693 5.089109 4.507039 11 12 13 14 15 11 H 0.000000 12 H 2.946590 0.000000 13 H 1.809408 2.262783 0.000000 14 H 3.099570 3.237150 2.520962 0.000000 15 H 3.745255 2.126629 3.237694 2.262591 0.000000 16 H 2.744267 1.806357 2.774423 4.530360 3.753056 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): 4.1486755 3.3475458 2.2037610 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 141.2808742346 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000425 0.000002 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) = 0.869620513669E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-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 0.001350594 0.000451841 0.000244783 2 6 0.001348864 -0.000440930 0.000242409 3 6 0.010658293 -0.003735500 0.004389142 4 6 -0.012595564 0.000163542 -0.004727700 5 6 -0.012603542 -0.000267143 -0.004732462 6 6 0.010645311 0.003823565 0.004397540 7 1 0.000076563 -0.000119152 -0.000111798 8 1 0.000075280 0.000119617 -0.000111830 9 1 0.001617300 -0.000361194 0.000672083 10 1 -0.000673907 -0.000023966 -0.000207006 11 1 -0.000674544 0.000018203 -0.000207298 12 1 0.000349490 0.000406701 0.000052360 13 1 -0.000771331 0.000025601 -0.000312603 14 1 -0.000770295 -0.000031886 -0.000312100 15 1 0.000351839 -0.000403740 0.000051841 16 1 0.001615650 0.000374442 0.000672636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603542 RMS 0.003736165 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327639 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.61267 # 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 1.239051 0.736701 -0.273460 2 6 0 1.245021 -0.727112 -0.273521 3 6 0 0.537455 -1.475325 0.583048 4 6 0 -1.676426 -0.671724 -0.326130 5 6 0 -1.681739 0.659148 -0.325872 6 6 0 0.525560 1.479044 0.583305 7 1 0 1.802972 1.204504 -1.083721 8 1 0 1.812893 -1.190232 -1.083715 9 1 0 0.461298 -2.549594 0.506785 10 1 0 -1.346260 -1.261368 -1.171359 11 1 0 -1.356358 1.251737 -1.170899 12 1 0 0.013519 1.069882 1.445440 13 1 0 -2.055082 1.253030 0.497103 14 1 0 -2.044986 -1.268890 0.496620 15 1 0 0.021895 -1.070440 1.445101 16 1 0 0.440650 2.552666 0.507167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463825 0.000000 3 C 2.473642 1.339471 0.000000 4 C 3.238278 2.922446 2.524609 0.000000 5 C 2.922290 3.238886 3.210441 1.330882 0.000000 6 C 1.339474 2.473641 2.954393 3.209613 2.524085 7 H 1.092415 2.167689 3.400168 4.024971 3.607626 8 H 2.167689 1.092416 2.118046 3.608065 4.025790 9 H 3.466037 2.131792 1.079661 2.964795 3.947398 10 H 3.388559 2.793971 2.583041 1.082174 2.125035 11 H 2.794067 3.389440 3.754960 2.125036 1.082177 12 H 2.137185 2.774998 2.737939 3.004591 2.485990 13 H 3.422233 3.924984 3.764645 2.127386 1.081374 14 H 3.924324 3.422103 2.592120 1.081371 2.127386 15 H 2.775010 2.137188 1.082991 2.486067 3.005028 16 H 2.131796 3.466040 4.029869 3.946275 2.963765 6 7 8 9 10 6 C 0.000000 7 H 2.118049 0.000000 8 H 3.400179 2.394756 0.000000 9 H 4.029877 4.292208 2.490857 0.000000 10 H 3.753986 4.000733 3.161168 2.782617 0.000000 11 H 2.582735 3.160886 4.001870 4.535264 2.513125 12 H 1.082994 3.101117 3.839595 3.765924 3.759170 13 H 2.591954 4.169646 4.840428 4.559847 3.099740 14 H 3.763823 4.839622 4.169758 2.814563 1.808432 15 H 2.737926 3.839603 3.101118 1.805936 2.958743 16 H 1.079663 2.490861 4.292230 5.102302 4.534021 11 12 13 14 15 11 H 0.000000 12 H 2.958862 0.000000 13 H 1.808438 2.282979 0.000000 14 H 3.099740 3.256925 2.521940 0.000000 15 H 3.759727 2.140339 3.257460 2.282761 0.000000 16 H 2.781647 1.805948 2.813865 4.558815 3.765897 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): 4.1261414 3.2926769 2.1772118 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 140.9429256828 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000403 0.000002 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) = 0.849752569571E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.61D-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 0.001359087 0.000329358 0.000269178 2 6 0.001357222 -0.000318482 0.000266994 3 6 0.009469137 -0.003138015 0.003842200 4 6 -0.011319444 0.000101252 -0.004193191 5 6 -0.011325197 -0.000193953 -0.004196712 6 6 0.009457722 0.003215895 0.003848938 7 1 0.000079375 -0.000103349 -0.000090479 8 1 0.000078233 0.000103875 -0.000090560 9 1 0.001460735 -0.000292719 0.000587553 10 1 -0.000647612 -0.000018105 -0.000202313 11 1 -0.000648093 0.000012636 -0.000202550 12 1 0.000361944 0.000373515 0.000081995 13 1 -0.000753807 0.000018609 -0.000295523 14 1 -0.000753019 -0.000024721 -0.000295138 15 1 0.000364152 -0.000370453 0.000081554 16 1 0.001459565 0.000304657 0.000588053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325197 RMS 0.003330806 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 = 0.002321592 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # 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 1.241383 0.737176 -0.273009 2 6 0 1.247350 -0.727569 -0.273074 3 6 0 0.552601 -1.480173 0.589172 4 6 0 -1.694661 -0.671508 -0.332827 5 6 0 -1.699982 0.658783 -0.332574 6 6 0 0.540688 1.484016 0.589439 7 1 0 1.804609 1.202592 -1.085490 8 1 0 1.814508 -1.188308 -1.085486 9 1 0 0.489017 -2.555588 0.517760 10 1 0 -1.358805 -1.261767 -1.175282 11 1 0 -1.368912 1.252031 -1.174826 12 1 0 0.020620 1.076869 1.447370 13 1 0 -2.069814 1.253369 0.491337 14 1 0 -2.059705 -1.269349 0.490861 15 1 0 0.029038 -1.077367 1.447023 16 1 0 0.468343 2.558886 0.518150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464757 0.000000 3 C 2.476775 1.338864 0.000000 4 C 3.257042 2.943151 2.560119 0.000000 5 C 2.943013 3.257649 3.240197 1.330301 0.000000 6 C 1.338866 2.476773 2.964212 3.239389 2.559633 7 H 1.092685 2.167044 3.401359 4.040253 3.625572 8 H 2.167044 1.092686 2.117090 3.625996 4.041072 9 H 3.468957 2.131230 1.079657 3.006943 3.980824 10 H 3.401595 2.809162 2.610454 1.082097 2.124869 11 H 2.809269 3.402470 3.777411 2.124871 1.082099 12 H 2.136670 2.778631 2.749176 3.027889 2.510671 13 H 3.437253 3.938529 3.789311 2.127237 1.081267 14 H 3.937870 3.437111 2.622642 1.081264 2.127237 15 H 2.778643 2.136674 1.082718 2.510723 3.028315 16 H 2.131233 3.468959 4.040562 3.979723 3.005954 6 7 8 9 10 6 C 0.000000 7 H 2.117093 0.000000 8 H 3.401368 2.390921 0.000000 9 H 4.040570 4.292448 2.489333 0.000000 10 H 3.776459 4.011025 3.175433 2.820427 0.000000 11 H 2.610177 3.175163 4.012157 4.562314 2.513819 12 H 1.082721 3.100613 3.842450 3.778666 3.774961 13 H 2.622507 4.183314 4.851403 4.588732 3.099848 14 H 3.788506 4.850597 4.183415 2.855016 1.807581 15 H 2.749167 3.842458 3.100615 1.805616 2.972641 16 H 1.079659 2.489338 4.292468 5.114516 4.561094 11 12 13 14 15 11 H 0.000000 12 H 2.972775 0.000000 13 H 1.807585 2.305442 0.000000 14 H 3.099849 3.278322 2.522738 0.000000 15 H 3.775507 2.154252 3.278848 2.305201 0.000000 16 H 2.819494 1.805625 2.854353 4.587717 3.778642 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): 4.1050545 3.2381373 2.1508716 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 140.6059408531 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000373 0.000001 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) = 0.832028661739E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366879 0.000240720 0.000288527 2 6 0.001365034 -0.000229837 0.000286545 3 6 0.008356483 -0.002594852 0.003338186 4 6 -0.010120266 0.000059139 -0.003693643 5 6 -0.010124263 -0.000141707 -0.003696191 6 6 0.008346801 0.002663302 0.003343548 7 1 0.000078083 -0.000088400 -0.000074522 8 1 0.000077078 0.000088945 -0.000074639 9 1 0.001292432 -0.000230664 0.000504474 10 1 -0.000608912 -0.000013512 -0.000191390 11 1 -0.000609251 0.000008419 -0.000191577 12 1 0.000364455 0.000332506 0.000102155 13 1 -0.000721629 0.000012933 -0.000274228 14 1 -0.000721055 -0.000018760 -0.000273942 15 1 0.000366464 -0.000329435 0.000101784 16 1 0.001291669 0.000241203 0.000504914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124263 RMS 0.002952465 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002373488 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.13535 # 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 1.244035 0.737558 -0.272475 2 6 0 1.249997 -0.727930 -0.272543 3 6 0 0.567632 -1.484656 0.595168 4 6 0 -1.713022 -0.671347 -0.339464 5 6 0 -1.718349 0.658472 -0.339215 6 6 0 0.555702 1.488622 0.595445 7 1 0 1.806396 1.200761 -1.087167 8 1 0 1.816273 -1.186464 -1.087166 9 1 0 0.516433 -2.561037 0.528312 10 1 0 -1.372007 -1.262112 -1.179404 11 1 0 -1.382121 1.252265 -1.178951 12 1 0 0.028646 1.083793 1.449879 13 1 0 -2.085597 1.253621 0.485325 14 1 0 -2.075477 -1.269729 0.484855 15 1 0 0.037107 -1.084224 1.449524 16 1 0 0.495738 2.564559 0.528712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465501 0.000000 3 C 2.479629 1.338350 0.000000 4 C 3.276230 2.964315 2.595456 0.000000 5 C 2.964190 3.276833 3.269828 1.329830 0.000000 6 C 1.338351 2.479627 2.973301 3.269041 2.595004 7 H 1.092945 2.166343 3.402389 4.055879 3.643808 8 H 2.166343 1.092947 2.116193 3.644219 4.056695 9 H 3.471512 2.130673 1.079671 3.048678 4.013988 10 H 3.415388 2.825359 2.638339 1.082032 2.124738 11 H 2.825476 3.416255 3.799970 2.124739 1.082034 12 H 2.136247 2.782225 2.760066 3.052159 2.536483 13 H 3.453553 3.953113 3.814426 2.127109 1.081175 14 H 3.952456 3.453401 2.654126 1.081174 2.127109 15 H 2.782238 2.136250 1.082463 2.536513 3.052573 16 H 2.130676 3.471513 4.050398 4.012909 3.047728 6 7 8 9 10 6 C 0.000000 7 H 2.116196 0.000000 8 H 3.402397 2.387246 0.000000 9 H 4.050406 4.292424 2.487731 0.000000 10 H 3.799038 4.022002 3.190512 2.858270 0.000000 11 H 2.638088 3.190254 4.023127 4.589176 2.514397 12 H 1.082465 3.100109 3.845292 3.791044 3.791864 13 H 2.654018 4.197992 4.863264 4.617795 3.099911 14 H 3.813638 4.862459 4.198083 2.896095 1.806844 15 H 2.760059 3.845301 3.100110 1.805371 2.988061 16 H 1.079672 2.487737 4.292441 5.125638 4.587978 11 12 13 14 15 11 H 0.000000 12 H 2.988209 0.000000 13 H 1.806847 2.330071 0.000000 14 H 3.099911 3.301163 2.523371 0.000000 15 H 3.792397 2.168034 3.301677 2.329809 0.000000 16 H 2.857374 1.805378 2.895467 4.616799 3.791023 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): 4.0854691 3.1839114 2.1247393 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 140.2705622776 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000335 0.000001 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) = 0.816326106153E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=3.31D-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=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 0.001373128 0.000176715 0.000300845 2 6 0.001371380 -0.000165812 0.000299078 3 6 0.007324764 -0.002106246 0.002879310 4 6 -0.009005050 0.000030802 -0.003231885 5 6 -0.009007700 -0.000104033 -0.003233686 6 6 0.007316877 0.002166044 0.002883557 7 1 0.000074346 -0.000074263 -0.000062444 8 1 0.000073472 0.000074799 -0.000062581 9 1 0.001121573 -0.000176687 0.000425923 10 1 -0.000562896 -0.000009974 -0.000176470 11 1 -0.000563116 0.000005299 -0.000176610 12 1 0.000359747 0.000287041 0.000115149 13 1 -0.000679784 0.000008478 -0.000250773 14 1 -0.000679386 -0.000013951 -0.000250568 15 1 0.000361508 -0.000284021 0.000114847 16 1 0.001121137 0.000185809 0.000426307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007700 RMS 0.002603041 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 = 0.002441972 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.39669 # 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 1.247060 0.737867 -0.271854 2 6 0 1.253018 -0.728215 -0.271925 3 6 0 0.582541 -1.488745 0.601037 4 6 0 -1.731543 -0.671229 -0.346039 5 6 0 -1.736874 0.658204 -0.345793 6 6 0 0.570596 1.492833 0.601322 7 1 0 1.808312 1.199032 -1.088795 8 1 0 1.818169 -1.184722 -1.088797 9 1 0 0.543215 -2.565902 0.538363 10 1 0 -1.385773 -1.262412 -1.183666 11 1 0 -1.395892 1.252451 -1.183216 12 1 0 0.037606 1.090487 1.452944 13 1 0 -2.102368 1.253797 0.479106 14 1 0 -2.092240 -1.270039 0.478640 15 1 0 0.046108 -1.090843 1.452582 16 1 0 0.522504 2.569641 0.538772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466093 0.000000 3 C 2.482201 1.337912 0.000000 4 C 3.295926 2.986026 2.630641 0.000000 5 C 2.985912 3.296524 3.299328 1.329444 0.000000 6 C 1.337914 2.482199 2.981602 3.298561 2.630219 7 H 1.093193 2.165620 3.403263 4.071872 3.662362 8 H 2.165620 1.093194 2.115360 3.662762 4.072685 9 H 3.473721 2.130137 1.079695 3.089737 4.046653 10 H 3.429916 2.842509 2.666580 1.081977 2.124634 11 H 2.842634 3.430774 3.822553 2.124635 1.081978 12 H 2.135895 2.785691 2.770404 3.077316 2.563416 13 H 3.471136 3.968757 3.839940 2.126993 1.081098 14 H 3.968104 3.470977 2.686497 1.081097 2.126993 15 H 2.785703 2.135897 1.082227 2.563427 3.077718 16 H 2.130139 3.473721 4.059308 4.045598 3.088825 6 7 8 9 10 6 C 0.000000 7 H 2.115362 0.000000 8 H 3.403269 2.383774 0.000000 9 H 4.059315 4.292184 2.486125 0.000000 10 H 3.821640 4.033595 3.206288 2.895767 0.000000 11 H 2.666352 3.206040 4.034713 4.615602 2.514883 12 H 1.082229 3.099616 3.848042 3.802799 3.809705 13 H 2.686413 4.213637 4.875992 4.646796 3.099939 14 H 3.839168 4.875190 4.213721 2.937423 1.806216 15 H 2.770399 3.848050 3.099616 1.805190 3.004917 16 H 1.079696 2.486131 4.292199 5.135585 4.614428 11 12 13 14 15 11 H 0.000000 12 H 3.005077 0.000000 13 H 1.806218 2.356803 0.000000 14 H 3.099939 3.325297 2.523856 0.000000 15 H 3.810226 2.181347 3.325799 2.356525 0.000000 16 H 2.894906 1.805196 2.936829 4.645821 3.802782 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): 4.0674461 3.1299813 2.0988150 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 139.9373103149 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000289 0.000001 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) = 0.802503380287E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 0.001375493 0.000130434 0.000305094 2 6 0.001373874 -0.000119522 0.000303541 3 6 0.006375881 -0.001671489 0.002465783 4 6 -0.007976185 0.000011983 -0.002808841 5 6 -0.007977825 -0.000076673 -0.002810074 6 6 0.006369770 0.001723402 0.002469134 7 1 0.000069513 -0.000060980 -0.000052977 8 1 0.000068764 0.000061491 -0.000053122 9 1 0.000955478 -0.000131406 0.000354089 10 1 -0.000513219 -0.000007275 -0.000159238 11 1 -0.000513343 0.000003036 -0.000159337 12 1 0.000349317 0.000239908 0.000122385 13 1 -0.000631932 0.000005102 -0.000226572 14 1 -0.000631675 -0.000010179 -0.000226430 15 1 0.000350797 -0.000236987 0.000122146 16 1 0.000955293 0.000139154 0.000354419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977825 RMS 0.002283196 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 = 0.002497366 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.65802 # 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 1.250516 0.738116 -0.271146 2 6 0 1.256471 -0.728437 -0.271220 3 6 0 0.597314 -1.492407 0.606773 4 6 0 -1.750253 -0.671146 -0.352547 5 6 0 -1.755586 0.657970 -0.352303 6 6 0 0.585356 1.496615 0.607066 7 1 0 1.810358 1.197432 -1.090403 8 1 0 1.820194 -1.183107 -1.090409 9 1 0 0.569064 -2.570154 0.547856 10 1 0 -1.400025 -1.262675 -1.188014 11 1 0 -1.410147 1.252597 -1.187566 12 1 0 0.047504 1.096783 1.456540 13 1 0 -2.120076 1.253903 0.472711 14 1 0 -2.109944 -1.270288 0.472248 15 1 0 0.056045 -1.097056 1.456173 16 1 0 0.548342 2.574104 0.548274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466565 0.000000 3 C 2.484481 1.337539 0.000000 4 C 3.316211 3.008369 2.665677 0.000000 5 C 3.008265 3.316803 3.328676 1.329126 0.000000 6 C 1.337540 2.484479 2.989046 3.327929 2.665282 7 H 1.093424 2.164907 3.403986 4.088271 3.681272 8 H 2.164907 1.093425 2.114599 3.681662 4.089079 9 H 3.475599 2.129633 1.079726 3.129886 4.078611 10 H 3.445168 2.860575 2.695069 1.081930 2.124550 11 H 2.860706 3.446016 3.845074 2.124551 1.081930 12 H 2.135598 2.788940 2.779982 3.103272 2.591449 13 H 3.490022 3.985495 3.865799 2.126883 1.081035 14 H 3.984848 3.489856 2.719683 1.081034 2.126883 15 H 2.788951 2.135600 1.082014 2.591443 3.103660 16 H 2.129636 3.475599 4.067226 4.077580 3.129009 6 7 8 9 10 6 C 0.000000 7 H 2.114601 0.000000 8 H 3.403991 2.380560 0.000000 9 H 4.067232 4.291784 2.484580 0.000000 10 H 3.844182 4.045765 3.222680 2.932585 0.000000 11 H 2.694862 3.222442 4.046874 4.641377 2.515293 12 H 1.082015 3.099145 3.850620 3.813681 3.828322 13 H 2.719619 4.230227 4.889590 4.675525 3.099943 14 H 3.865044 4.888792 4.230305 2.978665 1.805689 15 H 2.779979 3.850628 3.099145 1.805061 3.023126 16 H 1.079726 2.484586 4.291797 5.144299 4.640227 11 12 13 14 15 11 H 0.000000 12 H 3.023296 0.000000 13 H 1.805691 2.385584 0.000000 14 H 3.099943 3.350588 2.524211 0.000000 15 H 3.828830 2.193856 3.351076 2.385293 0.000000 16 H 2.931757 1.805066 2.978103 4.674571 3.813666 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): 4.0510543 3.0763389 2.0731037 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 139.6066810989 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000237 0.000001 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) = 0.790407589739E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-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 0.001370905 0.000096786 0.000301015 2 6 0.001369427 -0.000085909 0.000299669 3 6 0.005510422 -0.001289919 0.002096655 4 6 -0.007033373 -0.000000208 -0.002424354 5 6 -0.007034281 -0.000056711 -0.002425165 6 6 0.005506002 0.001334692 0.002099290 7 1 0.000064653 -0.000048671 -0.000045087 8 1 0.000064022 0.000049152 -0.000045231 9 1 0.000799809 -0.000094671 0.000290427 10 1 -0.000462494 -0.000005224 -0.000140958 11 1 -0.000462543 0.000001420 -0.000141024 12 1 0.000333976 0.000193464 0.000124674 13 1 -0.000580822 0.000002636 -0.000202600 14 1 -0.000580673 -0.000007294 -0.000202508 15 1 0.000335163 -0.000190681 0.000124489 16 1 0.000799807 0.000101138 0.000290708 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034281 RMS 0.001992852 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 = 0.002521740 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.91936 # 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 1.254460 0.738318 -0.270354 2 6 0 1.260410 -0.728608 -0.270432 3 6 0 0.611926 -1.495605 0.612371 4 6 0 -1.769171 -0.671091 -0.358978 5 6 0 -1.774506 0.657762 -0.358736 6 6 0 0.599958 1.499931 0.612671 7 1 0 1.812555 1.195991 -1.091998 8 1 0 1.822372 -1.181649 -1.092009 9 1 0 0.593725 -2.573778 0.556765 10 1 0 -1.414696 -1.262910 -1.192394 11 1 0 -1.424818 1.252711 -1.191947 12 1 0 0.058320 1.102516 1.460631 13 1 0 -2.138678 1.253950 0.466168 14 1 0 -2.128542 -1.270484 0.465708 15 1 0 0.066896 -1.102699 1.460258 16 1 0 0.572998 2.577927 0.557192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466938 0.000000 3 C 2.486457 1.337220 0.000000 4 C 3.337160 3.031421 2.700549 0.000000 5 C 3.031326 3.337744 3.357840 1.328864 0.000000 6 C 1.337221 2.486454 2.995559 3.357113 2.700178 7 H 1.093633 2.164236 3.404567 4.105128 3.700591 8 H 2.164236 1.093634 2.113921 3.700971 4.105929 9 H 3.477165 2.129172 1.079760 3.168924 4.109684 10 H 3.461137 2.879528 2.723696 1.081890 2.124483 11 H 2.879664 3.461974 3.867445 2.124484 1.081890 12 H 2.135345 2.791884 2.788594 3.129917 2.620525 13 H 3.510231 4.003363 3.891946 2.126777 1.080985 14 H 4.002721 3.510061 2.753607 1.080984 2.126777 15 H 2.791894 2.135347 1.081824 2.620505 3.130291 16 H 2.129175 3.477165 4.074092 4.108679 3.168081 6 7 8 9 10 6 C 0.000000 7 H 2.113923 0.000000 8 H 3.404571 2.377661 0.000000 9 H 4.074097 4.291285 2.483153 0.000000 10 H 3.866572 4.058500 3.239643 2.968448 0.000000 11 H 2.723506 3.239412 4.059598 4.666318 2.515641 12 H 1.081825 3.098708 3.852955 3.823450 3.847539 13 H 2.753560 4.247762 4.904077 4.703799 3.099929 14 H 3.891209 4.903284 4.247834 3.019537 1.805253 15 H 2.788591 3.852962 3.098709 1.804971 3.042588 16 H 1.079760 2.483159 4.291295 5.151747 4.665191 11 12 13 14 15 11 H 0.000000 12 H 3.042766 0.000000 13 H 1.805254 2.416337 0.000000 14 H 3.099929 3.376887 2.524454 0.000000 15 H 3.848033 2.205232 3.377360 2.416036 0.000000 16 H 2.967652 1.804975 3.019004 4.702867 3.823438 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): 4.0363656 3.0229950 2.0476173 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 139.2792011975 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000179 0.000001 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) = 0.779880218670E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=4.64D-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=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-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 0.001356272 0.000072111 0.000289157 2 6 0.001354932 -0.000061342 0.000288003 3 6 0.004728193 -0.000961147 0.001770176 4 6 -0.006174806 -0.000007792 -0.002077653 5 6 -0.006175197 -0.000042094 -0.002078156 6 6 0.004725313 0.000999505 0.001772239 7 1 0.000060543 -0.000037514 -0.000038003 8 1 0.000060020 0.000037969 -0.000038140 9 1 0.000658679 -0.000065779 0.000235706 10 1 -0.000412561 -0.000003659 -0.000122562 11 1 -0.000412556 0.000000276 -0.000122601 12 1 0.000314272 0.000149716 0.000122533 13 1 -0.000528575 0.000000900 -0.000179545 14 1 -0.000528504 -0.000005133 -0.000179489 15 1 0.000315172 -0.000147106 0.000122391 16 1 0.000658804 0.000071089 0.000235943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175197 RMS 0.001731438 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 = 0.002509019 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.18069 # 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 1.258942 0.738483 -0.269486 2 6 0 1.264888 -0.728738 -0.269568 3 6 0 0.626346 -1.498304 0.617822 4 6 0 -1.788310 -0.671059 -0.365318 5 6 0 -1.793645 0.657575 -0.365078 6 6 0 0.614371 1.502748 0.618128 7 1 0 1.814955 1.194738 -1.093572 8 1 0 1.824754 -1.180378 -1.093588 9 1 0 0.617005 -2.576769 0.565094 10 1 0 -1.429720 -1.263122 -1.196755 11 1 0 -1.439842 1.252799 -1.196309 12 1 0 0.069995 1.107536 1.465153 13 1 0 -2.158130 1.253946 0.459504 14 1 0 -2.147994 -1.270636 0.459047 15 1 0 0.078601 -1.107622 1.464775 16 1 0 0.596277 2.581107 0.565530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467233 0.000000 3 C 2.488114 1.336948 0.000000 4 C 3.358830 3.055243 2.735226 0.000000 5 C 3.055155 3.359406 3.386778 1.328645 0.000000 6 C 1.336948 2.488112 3.001076 3.386071 2.734877 7 H 1.093818 2.163635 3.405017 4.122508 3.720382 8 H 2.163635 1.093819 2.113335 3.720754 4.123301 9 H 3.478434 2.128763 1.079793 3.206702 4.139738 10 H 3.477809 2.899337 2.752346 1.081856 2.124430 11 H 2.899476 3.478635 3.889573 2.124431 1.081856 12 H 2.135127 2.794445 2.796051 3.157106 2.650540 13 H 3.531786 4.022391 3.918323 2.126674 1.080946 14 H 4.021757 3.531613 2.788190 1.080945 2.126674 15 H 2.794454 2.135129 1.081659 2.650506 3.157465 16 H 2.128765 3.478434 4.079858 4.138758 3.205891 6 7 8 9 10 6 C 0.000000 7 H 2.113336 0.000000 8 H 3.405020 2.375137 0.000000 9 H 4.079862 4.290749 2.481893 0.000000 10 H 3.888720 4.071811 3.257160 3.003143 0.000000 11 H 2.752172 3.256936 4.072897 4.690283 2.515941 12 H 1.081660 3.098317 3.854982 3.831896 3.867159 13 H 2.788158 4.266259 4.919492 4.731480 3.099904 14 H 3.917604 4.918705 4.266327 3.059812 1.804897 15 H 2.796049 3.854988 3.098317 1.804909 3.063161 16 H 1.079793 2.481898 4.290758 5.157918 4.689181 11 12 13 14 15 11 H 0.000000 12 H 3.063346 0.000000 13 H 1.804898 2.448940 0.000000 14 H 3.099904 3.404031 2.524603 0.000000 15 H 3.867639 2.215175 3.404488 2.448629 0.000000 16 H 3.002376 1.804912 3.059307 4.730570 3.831887 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): 4.0234454 2.9699851 2.0223735 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 138.9554394012 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= 0.000116 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) = 0.770761970082E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-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=2.91D-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 0.001329108 0.000053811 0.000270878 2 6 0.001327895 -0.000043247 0.000269905 3 6 0.004028279 -0.000684827 0.001483921 4 6 -0.005397808 -0.000012211 -0.001767568 5 6 -0.005397845 -0.000031340 -0.001767850 6 6 0.004026739 0.000717470 0.001485533 7 1 0.000057643 -0.000027704 -0.000031240 8 1 0.000057221 0.000028140 -0.000031364 9 1 0.000534688 -0.000043690 0.000190001 10 1 -0.000364675 -0.000002451 -0.000104715 11 1 -0.000364632 -0.000000534 -0.000104733 12 1 0.000290783 0.000110333 0.000116457 13 1 -0.000476860 -0.000000277 -0.000157901 14 1 -0.000476845 -0.000003538 -0.000157870 15 1 0.000291417 -0.000107926 0.000116347 16 1 0.000534892 0.000047992 0.000190197 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397845 RMS 0.001497987 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 = 0.002464350 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.44201 # 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 1.264002 0.738619 -0.268552 2 6 0 1.269943 -0.728833 -0.268637 3 6 0 0.640540 -1.500482 0.623111 4 6 0 -1.807670 -0.671046 -0.371549 5 6 0 -1.813005 0.657406 -0.371310 6 6 0 0.628561 1.505041 0.623423 7 1 0 1.817638 1.193698 -1.095092 8 1 0 1.827420 -1.179318 -1.095113 9 1 0 0.638784 -2.579137 0.572878 10 1 0 -1.445032 -1.263314 -1.201044 11 1 0 -1.455152 1.252866 -1.200598 12 1 0 0.082422 1.111722 1.470015 13 1 0 -2.178395 1.253901 0.452745 14 1 0 -2.168259 -1.270753 0.452289 15 1 0 0.091052 -1.111706 1.469633 16 1 0 0.618060 2.583652 0.573322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467464 0.000000 3 C 2.489447 1.336715 0.000000 4 C 3.381262 3.079876 2.769665 0.000000 5 C 3.079793 3.381829 3.415440 1.328462 0.000000 6 C 1.336715 2.489444 3.005547 3.414754 2.769336 7 H 1.093974 2.163128 3.405348 4.140488 3.740727 8 H 2.163128 1.093974 2.112848 3.741091 4.141272 9 H 3.479426 2.128411 1.079825 3.243130 4.168688 10 H 3.495161 2.919956 2.780900 1.081828 2.124389 11 H 2.920096 3.495973 3.911364 2.124389 1.081828 12 H 2.134937 2.796563 2.802206 3.184661 2.681328 13 H 3.554699 4.042605 3.944875 2.126573 1.080917 14 H 4.041980 3.554525 2.823350 1.080917 2.126574 15 H 2.796570 2.134938 1.081519 2.681283 3.185005 16 H 2.128412 3.479425 4.084499 4.167733 3.242349 6 7 8 9 10 6 C 0.000000 7 H 2.112849 0.000000 8 H 3.405350 2.373036 0.000000 9 H 4.084503 4.290233 2.480835 0.000000 10 H 3.910532 4.085726 3.275243 3.036524 0.000000 11 H 2.780738 3.275025 4.086799 4.713177 2.516201 12 H 1.081520 3.097979 3.856652 3.838859 3.886962 13 H 2.823332 4.285756 4.935885 4.758477 3.099873 14 H 3.944175 4.935107 4.285821 3.099339 1.804611 15 H 2.802205 3.856657 3.097979 1.804864 3.084649 16 H 1.079825 2.480839 4.290241 5.162830 4.712099 11 12 13 14 15 11 H 0.000000 12 H 3.084839 0.000000 13 H 1.804612 2.483213 0.000000 14 H 3.099873 3.431839 2.524674 0.000000 15 H 3.887427 2.223445 3.432279 2.482896 0.000000 16 H 3.035785 1.804866 3.098860 4.757589 3.838851 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): 4.0123380 2.9173712 1.9973923 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 138.6359756445 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.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) = 0.762897054718E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=4.71D-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=1.40D-07 Max=8.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001288062 0.000040099 0.000248265 2 6 0.001286984 -0.000029854 0.000247455 3 6 0.003408831 -0.000460133 0.001234848 4 6 -0.004699112 -0.000014517 -0.001492621 5 6 -0.004698932 -0.000023363 -0.001492754 6 6 0.003408396 0.000487740 0.001236110 7 1 0.000056086 -0.000019401 -0.000024600 8 1 0.000055753 0.000019828 -0.000024707 9 1 0.000428964 -0.000027254 0.000152735 10 1 -0.000319635 -0.000001495 -0.000087847 11 1 -0.000319567 -0.000001118 -0.000087850 12 1 0.000264284 0.000076577 0.000107088 13 1 -0.000426995 -0.000001053 -0.000138017 14 1 -0.000427018 -0.000002360 -0.000138006 15 1 0.000264685 -0.000074392 0.000107004 16 1 0.000429214 0.000030696 0.000152898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699112 RMS 0.001291162 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 = 0.002401258 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.70333 # 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 1.269667 0.738731 -0.267560 2 6 0 1.275603 -0.728900 -0.267648 3 6 0 0.654470 -1.502133 0.628221 4 6 0 -1.827245 -0.671048 -0.377648 5 6 0 -1.832578 0.657250 -0.377409 6 6 0 0.642492 1.506804 0.628538 7 1 0 1.820707 1.192886 -1.096506 8 1 0 1.830474 -1.178482 -1.096532 9 1 0 0.659023 -2.580906 0.580167 10 1 0 -1.460557 -1.263491 -1.205205 11 1 0 -1.470673 1.252916 -1.204759 12 1 0 0.095444 1.115000 1.475098 13 1 0 -2.199438 1.253821 0.445911 14 1 0 -2.189305 -1.270842 0.445455 15 1 0 0.104090 -1.114876 1.474712 16 1 0 0.638307 2.585585 0.580619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467644 0.000000 3 C 2.490455 1.336516 0.000000 4 C 3.404477 3.105337 2.803816 0.000000 5 C 3.105259 3.405033 3.443782 1.328308 0.000000 6 C 1.336517 2.490453 3.008961 3.443116 2.803505 7 H 1.094099 2.162731 3.405572 4.159154 3.761715 8 H 2.162731 1.094099 2.112465 3.762073 4.159927 9 H 3.480161 2.128118 1.079852 3.278185 4.196508 10 H 3.513146 2.941322 2.809225 1.081805 2.124357 11 H 2.941461 3.513945 3.932728 2.124357 1.081805 12 H 2.134769 2.798198 2.806973 3.212377 2.712671 13 H 3.578974 4.064021 3.971563 2.126475 1.080898 14 H 4.063406 3.578799 2.859013 1.080898 2.126476 15 H 2.798204 2.134770 1.081404 2.712615 3.212704 16 H 2.128119 3.480160 4.088027 4.195578 3.277433 6 7 8 9 10 6 C 0.000000 7 H 2.112466 0.000000 8 H 3.405573 2.371388 0.000000 9 H 4.088030 4.289784 2.480002 0.000000 10 H 3.931916 4.100280 3.293921 3.068511 0.000000 11 H 2.809075 3.293707 4.101339 4.734951 2.516428 12 H 1.081404 3.097700 3.857936 3.844248 3.906711 13 H 2.859006 4.306313 4.953324 4.784763 3.099838 14 H 3.970882 4.952555 4.306376 3.138055 1.804386 15 H 2.806972 3.857940 3.097700 1.804828 3.106794 16 H 1.079852 2.480006 4.289790 5.166532 4.733898 11 12 13 14 15 11 H 0.000000 12 H 3.106989 0.000000 13 H 1.804387 2.518924 0.000000 14 H 3.099838 3.460128 2.524684 0.000000 15 H 3.907158 2.229893 3.460549 2.518602 0.000000 16 H 3.067797 1.804830 3.137601 4.783899 3.844242 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): 4.0030501 2.8652386 1.9726904 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 138.3213339132 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.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) = 0.756136934011E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-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=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.001233243 0.000029724 0.000223803 2 6 0.001232289 -0.000019907 0.000223144 3 6 0.002866814 -0.000285197 0.001019443 4 6 -0.004074966 -0.000015471 -0.001251023 5 6 -0.004074654 -0.000017356 -0.001251053 6 6 0.002867225 0.000308407 0.001020434 7 1 0.000055719 -0.000012699 -0.000018115 8 1 0.000055461 0.000013125 -0.000018207 9 1 0.000341266 -0.000015378 0.000122793 10 1 -0.000277875 -0.000000707 -0.000072192 11 1 -0.000277795 -0.000001563 -0.000072184 12 1 0.000235776 0.000049211 0.000095285 13 1 -0.000379991 -0.000001558 -0.000120135 14 1 -0.000380036 -0.000001476 -0.000120134 15 1 0.000235988 -0.000047268 0.000095218 16 1 0.000341536 0.000018113 0.000122925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074966 RMS 0.001109276 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 = 0.002335302 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.96466 # 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 1.275949 0.738826 -0.266516 2 6 0 1.281880 -0.728945 -0.266607 3 6 0 0.668106 -1.503275 0.633127 4 6 0 -1.847020 -0.671062 -0.383591 5 6 0 -1.852350 0.657105 -0.383352 6 6 0 0.656131 1.508056 0.633449 7 1 0 1.824286 1.192303 -1.097747 8 1 0 1.834039 -1.177871 -1.097779 9 1 0 0.677764 -2.582122 0.587015 10 1 0 -1.476206 -1.263654 -1.209177 11 1 0 -1.486318 1.252951 -1.208730 12 1 0 0.108864 1.117358 1.480258 13 1 0 -2.221240 1.253716 0.439018 14 1 0 -2.211111 -1.270911 0.438562 15 1 0 0.117518 -1.117122 1.479870 16 1 0 0.657060 2.586952 0.587475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467783 0.000000 3 C 2.491154 1.336348 0.000000 4 C 3.428473 3.131621 2.837631 0.000000 5 C 3.131547 3.429018 3.471768 1.328179 0.000000 6 C 1.336348 2.491152 3.011355 3.471122 2.837336 7 H 1.094193 2.162450 3.405703 4.178592 3.783444 8 H 2.162450 1.094194 2.112184 3.783796 4.179355 9 H 3.480666 2.127884 1.079875 3.311911 4.223231 10 H 3.531699 2.963341 2.837178 1.081786 2.124333 11 H 2.963480 3.532482 3.953576 2.124333 1.081786 12 H 2.134619 2.799347 2.810355 3.240040 2.744309 13 H 3.604612 4.086650 3.998375 2.126381 1.080887 14 H 4.086045 3.604438 2.895123 1.080887 2.126382 15 H 2.799352 2.134620 1.081311 2.744242 3.240349 16 H 2.127885 3.480665 4.090497 4.222327 3.311186 6 7 8 9 10 6 C 0.000000 7 H 2.112185 0.000000 8 H 3.405704 2.370194 0.000000 9 H 4.090499 4.289431 2.479400 0.000000 10 H 3.952785 4.115506 3.313230 3.099072 0.000000 11 H 2.837039 3.313019 4.116550 4.755601 2.516626 12 H 1.081311 3.097484 3.858832 3.848075 3.926159 13 H 2.895127 4.328014 4.971886 4.810383 3.099803 14 H 3.997714 4.971126 4.328075 3.175989 1.804212 15 H 2.810355 3.858835 3.097484 1.804796 3.129281 16 H 1.079875 2.479403 4.289435 5.169116 4.754572 11 12 13 14 15 11 H 0.000000 12 H 3.129481 0.000000 13 H 1.804213 2.555809 0.000000 14 H 3.099803 3.488730 2.524647 0.000000 15 H 3.926590 2.234497 3.489132 2.555482 0.000000 16 H 3.098383 1.804797 3.175558 4.809541 3.848070 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): 3.9955359 2.8136889 1.9482747 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 138.0118978467 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000071 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) = 0.750343305727E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-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=1.35D-07 Max=9.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-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 0.001166223 0.000021822 0.000199938 2 6 0.001165389 -0.000012535 0.000199407 3 6 0.002397793 -0.000156580 0.000833930 4 6 -0.003521067 -0.000015638 -0.001040633 5 6 -0.003520702 -0.000012716 -0.001040602 6 6 0.002398787 0.000175996 0.000834712 7 1 0.000056174 -0.000007589 -0.000011976 8 1 0.000055981 0.000008020 -0.000012048 9 1 0.000270242 -0.000007142 0.000098767 10 1 -0.000239572 -0.000000016 -0.000057819 11 1 -0.000239485 -0.000001942 -0.000057804 12 1 0.000206414 0.000028443 0.000082058 13 1 -0.000336558 -0.000001911 -0.000104399 14 1 -0.000336617 -0.000000774 -0.000104407 15 1 0.000206482 -0.000026743 0.000082003 16 1 0.000270514 0.000009305 0.000098874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521067 RMS 0.000950350 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 = 0.002280249 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.22598 # 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 1.282847 0.738907 -0.265418 2 6 0 1.288773 -0.728971 -0.265511 3 6 0 0.681421 -1.503956 0.637799 4 6 0 -1.866976 -0.671088 -0.389351 5 6 0 -1.872304 0.656970 -0.389112 6 6 0 0.669453 1.508845 0.638125 7 1 0 1.828505 1.191933 -1.098740 8 1 0 1.838247 -1.177470 -1.098776 9 1 0 0.695111 -2.582852 0.593457 10 1 0 -1.491873 -1.263805 -1.212889 11 1 0 -1.501980 1.252974 -1.212441 12 1 0 0.122457 1.118853 1.485343 13 1 0 -2.243805 1.253591 0.432068 14 1 0 -2.233680 -1.270966 0.431612 15 1 0 0.131114 -1.118506 1.484951 16 1 0 0.674423 2.587822 0.593923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 C 2.491575 1.336206 0.000000 4 C 3.453235 3.158709 2.871069 0.000000 5 C 3.158638 3.453769 3.499379 1.328068 0.000000 6 C 1.336206 2.491573 3.012825 3.498755 2.870790 7 H 1.094259 2.162281 3.405758 4.198889 3.806015 8 H 2.162280 1.094260 2.111997 3.806361 4.199641 9 H 3.480974 2.127706 1.079894 3.344406 4.248942 10 H 3.550722 2.985894 2.864599 1.081772 2.124315 11 H 2.986030 3.551490 3.973825 2.124314 1.081772 12 H 2.134485 2.800042 2.812454 3.267448 2.775967 13 H 3.631619 4.110508 4.025336 2.126292 1.080882 14 H 4.109915 3.631447 2.931656 1.080882 2.126292 15 H 2.800047 2.134486 1.081238 2.775888 3.267738 16 H 2.127707 3.480973 4.092019 4.248062 3.343706 6 7 8 9 10 6 C 0.000000 7 H 2.111998 0.000000 8 H 3.405759 2.369423 0.000000 9 H 4.092021 4.289186 2.479014 0.000000 10 H 3.973056 4.131415 3.333193 3.128206 0.000000 11 H 2.864469 3.332984 4.132444 4.775148 2.516799 12 H 1.081239 3.097326 3.859366 3.850456 3.945070 13 H 2.931669 4.350964 4.991662 4.835449 3.099769 14 H 4.024696 4.990912 4.351025 3.213262 1.804082 15 H 2.812454 3.859369 3.097326 1.804762 3.151752 16 H 1.079894 2.479017 4.289189 5.170716 4.774143 11 12 13 14 15 11 H 0.000000 12 H 3.151955 0.000000 13 H 1.804083 2.593595 0.000000 14 H 3.099769 3.517523 2.524578 0.000000 15 H 3.945483 2.237376 3.517903 2.593263 0.000000 16 H 3.127539 1.804762 3.212853 4.834631 3.850453 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): 3.9896894 2.7628299 1.9241371 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 137.7078417435 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.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) = 0.745390079268E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-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 0.001089751 0.000015785 0.000178541 2 6 0.001089039 -0.000007105 0.000178131 3 6 0.001995981 -0.000069030 0.000674605 4 6 -0.003032593 -0.000015423 -0.000858989 5 6 -0.003032212 -0.000008992 -0.000858921 6 6 0.001997323 0.000085198 0.000675231 7 1 0.000057001 -0.000003955 -0.000006410 8 1 0.000056863 0.000004394 -0.000006464 9 1 0.000213790 -0.000001794 0.000079245 10 1 -0.000204721 0.000000644 -0.000044660 11 1 -0.000204633 -0.000002319 -0.000044642 12 1 0.000177358 0.000013908 0.000068423 13 1 -0.000297129 -0.000002215 -0.000090891 14 1 -0.000297194 -0.000000153 -0.000090904 15 1 0.000177325 -0.000012448 0.000068374 16 1 0.000214049 0.000003506 0.000079329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032593 RMS 0.000812210 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 = 0.002248478 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.48730 # 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 1.290349 0.738978 -0.264252 2 6 0 1.296270 -0.728983 -0.264348 3 6 0 0.694394 -1.504252 0.642198 4 6 0 -1.887097 -0.671121 -0.394904 5 6 0 -1.892421 0.656842 -0.394664 6 6 0 0.682436 1.509247 0.642528 7 1 0 1.833495 1.191747 -1.099408 8 1 0 1.843228 -1.177246 -1.099448 9 1 0 0.711215 -2.583184 0.599495 10 1 0 -1.507427 -1.263944 -1.216258 11 1 0 -1.517527 1.252986 -1.215808 12 1 0 0.135995 1.119614 1.490199 13 1 0 -2.267166 1.253452 0.425052 14 1 0 -2.257047 -1.271014 0.424594 15 1 0 0.144646 -1.119155 1.489803 16 1 0 0.690545 2.588285 0.599968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467973 0.000000 3 C 2.491765 1.336085 0.000000 4 C 3.478737 3.186568 2.904097 0.000000 5 C 3.186500 3.479259 3.526616 1.327974 0.000000 6 C 1.336085 2.491764 3.013523 3.526013 2.903834 7 H 1.094300 2.162207 3.405753 4.220120 3.829523 8 H 2.162207 1.094301 2.111891 3.829865 4.220862 9 H 3.481122 2.127575 1.079907 3.375801 4.273762 10 H 3.570092 3.008826 2.891301 1.081763 2.124301 11 H 3.008959 3.570845 3.993387 2.124301 1.081763 12 H 2.134366 2.800354 2.813465 3.294426 2.807372 13 H 3.660019 4.135625 4.052520 2.126208 1.080884 14 H 4.135044 3.659850 2.968628 1.080884 2.126208 15 H 2.800358 2.134366 1.081183 2.807282 3.294696 16 H 2.127576 3.481122 4.092756 4.272907 3.375126 6 7 8 9 10 6 C 0.000000 7 H 2.111891 0.000000 8 H 3.405754 2.369013 0.000000 9 H 4.092758 4.289043 2.478814 0.000000 10 H 3.992639 4.147991 3.353811 3.155903 0.000000 11 H 2.891180 3.353603 4.149005 4.793622 2.516950 12 H 1.081184 3.097221 3.859596 3.851615 3.963217 13 H 2.968649 4.375295 5.012756 4.860139 3.099739 14 H 4.051901 5.012016 4.375357 3.250070 1.803989 15 H 2.813465 3.859598 3.097221 1.804724 3.173810 16 H 1.079907 2.478817 4.289045 5.171509 4.792642 11 12 13 14 15 11 H 0.000000 12 H 3.174019 0.000000 13 H 1.803989 2.632039 0.000000 14 H 3.099739 3.546443 2.524485 0.000000 15 H 3.963609 2.238785 3.546800 2.631702 0.000000 16 H 3.155257 1.804725 3.249681 4.859345 3.851612 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): 3.9853491 2.7127676 1.9002543 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 137.4091122422 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000175 -0.000001 -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) = 0.741164208429E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.54D-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=1.53D-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=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 0.001007262 0.000011128 0.000160558 2 6 0.001006665 -0.000003105 0.000160254 3 6 0.001654580 -0.000015586 0.000538169 4 6 -0.002604299 -0.000015138 -0.000703374 5 6 -0.002603938 -0.000005828 -0.000703290 6 6 0.001656063 0.000028997 0.000538676 7 1 0.000057785 -0.000001588 -0.000001592 8 1 0.000057691 0.000002033 -0.000001629 9 1 0.000169463 0.000001290 0.000063051 10 1 -0.000173207 0.000001349 -0.000032543 11 1 -0.000173120 -0.000002769 -0.000032522 12 1 0.000149605 0.000004762 0.000055238 13 1 -0.000261848 -0.000002567 -0.000079645 14 1 -0.000261917 0.000000482 -0.000079661 15 1 0.000149513 -0.000003531 0.000055193 16 1 0.000169702 0.000000068 0.000063118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604299 RMS 0.000692641 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 = 0.002262292 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.74863 # 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 1.298442 0.739042 -0.263001 2 6 0 1.304358 -0.728982 -0.263099 3 6 0 0.707010 -1.504260 0.646280 4 6 0 -1.907363 -0.671163 -0.400220 5 6 0 -1.912684 0.656720 -0.399979 6 6 0 0.695065 1.509357 0.646614 7 1 0 1.839381 1.191703 -1.099675 8 1 0 1.849107 -1.177156 -1.099718 9 1 0 0.726239 -2.583220 0.605095 10 1 0 -1.522701 -1.264071 -1.219181 11 1 0 -1.532795 1.252988 -1.218728 12 1 0 0.149251 1.119816 1.494680 13 1 0 -2.291400 1.253302 0.417938 14 1 0 -2.281287 -1.271058 0.417479 15 1 0 0.157892 -1.119247 1.494280 16 1 0 0.705589 2.588443 0.605575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468036 0.000000 3 C 2.491783 1.335983 0.000000 4 C 3.504952 3.215166 2.936692 0.000000 5 C 3.215100 3.505462 3.553490 1.327893 0.000000 6 C 1.335983 2.491782 3.013640 3.552908 2.936443 7 H 1.094322 2.162207 3.405707 4.242357 3.854059 8 H 2.162207 1.094323 2.111845 3.854399 4.243089 9 H 3.481153 2.127482 1.079917 3.406241 4.297825 10 H 3.589650 3.031942 2.917061 1.081758 2.124291 11 H 3.032071 3.590386 4.012156 2.124291 1.081758 12 H 2.134261 2.800377 2.813654 3.320829 2.838268 13 H 3.689865 4.162059 4.080043 2.126130 1.080890 14 H 4.161491 3.689699 3.006102 1.080890 2.126131 15 H 2.800380 2.134261 1.081143 2.838165 3.321078 16 H 2.127483 3.481153 4.092905 4.296995 3.405589 6 7 8 9 10 6 C 0.000000 7 H 2.111846 0.000000 8 H 3.405707 2.368878 0.000000 9 H 4.092906 4.288982 2.478757 0.000000 10 H 4.011430 4.165177 3.375043 3.182117 0.000000 11 H 2.916948 3.374834 4.166176 4.811035 2.517079 12 H 1.081143 3.097158 3.859597 3.851850 3.980374 13 H 3.006131 4.401170 5.035295 4.884677 3.099713 14 H 4.079445 5.034565 4.401233 3.286667 1.803928 15 H 2.813654 3.859598 3.097158 1.804684 3.195032 16 H 1.079917 2.478759 4.288984 5.171704 4.810079 11 12 13 14 15 11 H 0.000000 12 H 3.195246 0.000000 13 H 1.803928 2.670949 0.000000 14 H 3.099713 3.575493 2.524380 0.000000 15 H 3.980745 2.239080 3.575826 2.670606 0.000000 16 H 3.181491 1.804684 3.286297 4.883907 3.851848 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): 3.9823181 2.6635994 1.8765925 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 137.1154886314 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000218 -0.000001 -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) = 0.737565468683E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=4.84D-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=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-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 0.000922323 0.000007512 0.000145969 2 6 0.000921836 -0.000000166 0.000145753 3 6 0.001366255 0.000011849 0.000421850 4 6 -0.002230676 -0.000015036 -0.000570938 5 6 -0.002230350 -0.000002922 -0.000570848 6 6 0.001367729 -0.000000765 0.000422274 7 1 0.000058226 -0.000000217 0.000002391 8 1 0.000058167 0.000000666 0.000002370 9 1 0.000134834 0.000002685 0.000049385 10 1 -0.000144895 0.000002190 -0.000021199 11 1 -0.000144811 -0.000003382 -0.000021177 12 1 0.000123907 -0.000000169 0.000043099 13 1 -0.000230652 -0.000003078 -0.000070702 14 1 -0.000230721 0.000001246 -0.000070719 15 1 0.000123782 0.000001192 0.000043056 16 1 0.000135045 -0.000001605 0.000049438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230676 RMS 0.000589510 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 = 0.002395354 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.00995 # 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 1.307110 0.739100 -0.261640 2 6 0 1.313022 -0.728972 -0.261739 3 6 0 0.719253 -1.504082 0.649996 4 6 0 -1.927755 -0.671210 -0.405270 5 6 0 -1.933072 0.656603 -0.405029 6 6 0 0.707322 1.509278 0.650334 7 1 0 1.846280 1.191753 -1.099472 8 1 0 1.856001 -1.177153 -1.099516 9 1 0 0.740339 -2.583067 0.610197 10 1 0 -1.537488 -1.264185 -1.221527 11 1 0 -1.547575 1.252981 -1.221073 12 1 0 0.162013 1.119656 1.498650 13 1 0 -2.316630 1.253146 0.410672 14 1 0 -2.306524 -1.271103 0.410212 15 1 0 0.170638 -1.118981 1.498244 16 1 0 0.719709 2.588403 0.610682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 C 2.491690 1.335896 0.000000 4 C 3.531849 3.244468 2.968824 0.000000 5 C 3.244402 3.532347 3.580009 1.327824 0.000000 6 C 1.335896 2.491689 3.013383 3.579449 2.968590 7 H 1.094332 2.162254 3.405635 4.265664 3.879709 8 H 2.162254 1.094332 2.111841 3.880047 4.266386 9 H 3.481109 2.127418 1.079925 3.435854 4.321258 10 H 3.609193 3.055004 2.941603 1.081759 2.124284 11 H 3.055128 3.609913 4.029988 2.124284 1.081759 12 H 2.134172 2.800217 2.813313 3.346527 2.868413 13 H 3.721255 4.189905 4.108061 2.126060 1.080901 14 H 4.189349 3.721093 3.044192 1.080901 2.126060 15 H 2.800219 2.134172 1.081113 2.868296 3.346752 16 H 2.127418 3.481109 4.092674 4.320452 3.435225 6 7 8 9 10 6 C 0.000000 7 H 2.111841 0.000000 8 H 3.405635 2.368925 0.000000 9 H 4.092675 4.288978 2.478793 0.000000 10 H 4.029284 4.182871 3.396796 3.206736 0.000000 11 H 2.941498 3.396585 4.183856 4.827355 2.517186 12 H 1.081113 3.097127 3.859455 3.851489 3.996294 13 H 3.044228 4.428784 5.059434 4.909317 3.099692 14 H 4.107486 5.058714 4.428850 3.323344 1.803895 15 H 2.813313 3.859456 3.097126 1.804642 3.214955 16 H 1.079925 2.478795 4.288980 5.171511 4.826424 11 12 13 14 15 11 H 0.000000 12 H 3.215176 0.000000 13 H 1.803895 2.710200 0.000000 14 H 3.099692 3.604732 2.524269 0.000000 15 H 3.996642 2.238654 3.605039 2.709850 0.000000 16 H 3.206127 1.804642 3.322991 4.908570 3.851487 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): 3.9803966 2.6154144 1.8531176 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 136.8267186639 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000255 -0.000001 -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) = 0.734505479217E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=4.85D-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=9.75D-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 0.000838182 0.000004705 0.000134032 2 6 0.000837793 0.000001967 0.000133895 3 6 0.001123723 0.000021612 0.000323395 4 6 -0.001906216 -0.000015374 -0.000458836 5 6 -0.001905944 0.000000028 -0.000458750 6 6 0.001125087 -0.000012485 0.000323754 7 1 0.000058158 0.000000448 0.000005562 8 1 0.000058129 0.000000001 0.000005555 9 1 0.000107728 0.000002945 0.000037804 10 1 -0.000119663 0.000003297 -0.000010253 11 1 -0.000119579 -0.000004287 -0.000010230 12 1 0.000100723 -0.000002182 0.000032307 13 1 -0.000203273 -0.000003893 -0.000064162 14 1 -0.000203345 0.000002282 -0.000064179 15 1 0.000100588 0.000003014 0.000032261 16 1 0.000107908 -0.000002078 0.000037844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906216 RMS 0.000500865 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 = 0.002831633 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 6.27127 # 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 1.316343 0.739156 -0.260146 2 6 0 1.322251 -0.728954 -0.260247 3 6 0 0.731100 -1.503812 0.653293 4 6 0 -1.948250 -0.671262 -0.410021 5 6 0 -1.953564 0.656491 -0.409779 6 6 0 0.719183 1.509104 0.653636 7 1 0 1.854305 1.191854 -1.098733 8 1 0 1.864023 -1.177192 -1.098777 9 1 0 0.753640 -2.582818 0.614727 10 1 0 -1.551520 -1.264286 -1.223130 11 1 0 -1.561600 1.252967 -1.222674 12 1 0 0.174076 1.119317 1.501978 13 1 0 -2.343035 1.252985 0.403172 14 1 0 -2.332936 -1.271152 0.402710 15 1 0 0.182683 -1.118542 1.501566 16 1 0 0.733031 2.588263 0.615217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468122 0.000000 3 C 2.491542 1.335821 0.000000 4 C 3.559398 3.274438 3.000449 0.000000 5 C 3.274373 3.559885 3.606168 1.327764 0.000000 6 C 1.335821 2.491541 3.012940 3.605630 3.000230 7 H 1.094334 2.162324 3.405554 4.290100 3.906551 8 H 2.162324 1.094334 2.111858 3.906889 4.290814 9 H 3.481027 2.127372 1.079931 3.464731 4.344155 10 H 3.628465 3.077708 2.964573 1.081767 2.124280 11 H 3.077827 3.629170 4.046672 2.124279 1.081766 12 H 2.134099 2.799973 2.812711 3.371377 2.897564 13 H 3.754339 4.219304 4.136761 2.125997 1.080917 14 H 4.218762 3.754182 3.083057 1.080917 2.125998 15 H 2.799974 2.134099 1.081093 2.897430 3.371577 16 H 2.127372 3.481026 4.092252 4.343373 3.464124 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405554 2.369066 0.000000 9 H 4.092253 4.289004 2.478877 0.000000 10 H 4.045991 4.200921 3.418916 3.229552 0.000000 11 H 2.964476 3.418699 4.201894 4.842481 2.517273 12 H 1.081093 3.097116 3.859249 3.850833 4.010669 13 H 3.083101 4.458376 5.085366 4.934322 3.099679 14 H 4.136209 5.084655 4.458447 3.360411 1.803888 15 H 2.812711 3.859249 3.097116 1.804600 3.233060 16 H 1.079931 2.478878 4.289006 5.171122 4.841573 11 12 13 14 15 11 H 0.000000 12 H 3.233290 0.000000 13 H 1.803889 2.749744 0.000000 14 H 3.099679 3.634260 2.524157 0.000000 15 H 4.010993 2.237875 3.634537 2.749384 0.000000 16 H 3.228961 1.804599 3.360077 4.933599 3.850831 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): 3.9794198 2.5682973 1.8298083 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 136.5427024853 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000287 -0.000001 -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) = 0.731906369856E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-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 0.000757444 0.000002578 0.000123757 2 6 0.000757158 0.000003447 0.000123694 3 6 0.000920208 0.000021237 0.000240826 4 6 -0.001625641 -0.000016483 -0.000364354 5 6 -0.001625427 0.000003394 -0.000364274 6 6 0.000921420 -0.000013749 0.000241145 7 1 0.000057530 0.000000671 0.000008032 8 1 0.000057528 -0.000000228 0.000008042 9 1 0.000086352 0.000002565 0.000028095 10 1 -0.000097463 0.000004868 0.000000825 11 1 -0.000097376 -0.000005681 0.000000846 12 1 0.000080273 -0.000002471 0.000022914 13 1 -0.000179281 -0.000005221 -0.000060259 14 1 -0.000179357 0.000003806 -0.000060276 15 1 0.000080134 0.000003137 0.000022863 16 1 0.000086499 -0.000001869 0.000028124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625641 RMS 0.000424964 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 = 0.003985108 at pt 13 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.53259 # 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 1.326136 0.739209 -0.258503 2 6 0 1.332041 -0.728930 -0.258604 3 6 0 0.742515 -1.503521 0.656118 4 6 0 -1.968816 -0.671319 -0.414431 5 6 0 -1.974126 0.656382 -0.414188 6 6 0 0.730614 1.508907 0.656465 7 1 0 1.863564 1.191973 -1.097396 8 1 0 1.873284 -1.177240 -1.097437 9 1 0 0.766225 -2.582546 0.618620 10 1 0 -1.564457 -1.264372 -1.223774 11 1 0 -1.574530 1.252946 -1.223315 12 1 0 0.185241 1.118938 1.504535 13 1 0 -2.370851 1.252821 0.395315 14 1 0 -2.360759 -1.271210 0.394851 15 1 0 0.193826 -1.118069 1.504114 16 1 0 0.745638 2.588093 0.619114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 C 2.491381 1.335757 0.000000 4 C 3.587563 3.305035 3.031493 0.000000 5 C 3.304970 3.588040 3.631924 1.327712 0.000000 6 C 1.335757 2.491381 3.012452 3.631409 3.031289 7 H 1.094334 2.162396 3.405474 4.315720 3.934654 8 H 2.162396 1.094334 2.111883 3.934995 4.316430 9 H 3.480934 2.127337 1.079937 3.492912 4.366563 10 H 3.647137 3.099670 2.985516 1.081782 2.124277 11 H 3.099782 3.647828 4.061905 2.124276 1.081782 12 H 2.134043 2.799718 2.812056 3.395205 2.925461 13 H 3.789326 4.250454 4.166352 2.125944 1.080937 14 H 4.249923 3.789174 3.122906 1.080937 2.125944 15 H 2.799719 2.134043 1.081079 2.925307 3.395375 16 H 2.127338 3.480934 4.091783 4.365804 3.492325 6 7 8 9 10 6 C 0.000000 7 H 2.111884 0.000000 8 H 3.405474 2.369233 0.000000 9 H 4.091783 4.289040 2.478975 0.000000 10 H 4.061247 4.219115 3.441166 3.250243 0.000000 11 H 2.985427 3.440940 4.220080 4.856219 2.517337 12 H 1.081079 3.097120 3.859039 3.850114 4.023093 13 H 3.122958 4.490230 5.113335 4.959956 3.099674 14 H 4.165823 5.112630 4.490309 3.398192 1.803909 15 H 2.812056 3.859039 3.097120 1.804559 3.248744 16 H 1.079937 2.478976 4.289041 5.170681 4.855333 11 12 13 14 15 11 H 0.000000 12 H 3.248987 0.000000 13 H 1.803910 2.789606 0.000000 14 H 3.099674 3.664195 2.524051 0.000000 15 H 4.023390 2.237024 3.664441 2.789233 0.000000 16 H 3.249668 1.804559 3.397873 4.959256 3.850112 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): 3.9792908 2.5223374 1.8066678 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 136.2636758706 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000315 -0.000001 -0.000027 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) = 0.729699413349E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-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 0.000681947 0.000001112 0.000114349 2 6 0.000681762 0.000004305 0.000114355 3 6 0.000749768 0.000016581 0.000172227 4 6 -0.001384050 -0.000018838 -0.000284980 5 6 -0.001383904 0.000007693 -0.000284910 6 6 0.000750822 -0.000010467 0.000172519 7 1 0.000056361 0.000000652 0.000009988 8 1 0.000056381 -0.000000217 0.000010013 9 1 0.000069314 0.000001952 0.000020128 10 1 -0.000078385 0.000007213 0.000012789 11 1 -0.000078288 -0.000007875 0.000012809 12 1 0.000062595 -0.000001962 0.000014782 13 1 -0.000158064 -0.000007386 -0.000059463 14 1 -0.000158151 0.000006144 -0.000059480 15 1 0.000062459 0.000002486 0.000014725 16 1 0.000069432 -0.000001392 0.000020149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384050 RMS 0.000360279 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 = 0.006575606 at pt 13 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.79389 # 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 1.336485 0.739261 -0.256704 2 6 0 1.342388 -0.728900 -0.256804 3 6 0 0.753446 -1.503254 0.658413 4 6 0 -1.989402 -0.671380 -0.418450 5 6 0 -1.994708 0.656277 -0.418206 6 6 0 0.741561 1.508729 0.658765 7 1 0 1.874166 1.192090 -1.095402 8 1 0 1.883892 -1.177275 -1.095436 9 1 0 0.778131 -2.582295 0.621824 10 1 0 -1.575868 -1.264439 -1.223174 11 1 0 -1.585933 1.252918 -1.222713 12 1 0 0.195303 1.118602 1.506184 13 1 0 -2.400379 1.252655 0.386932 14 1 0 -2.390294 -1.271279 0.386466 15 1 0 0.203862 -1.117649 1.505751 16 1 0 0.757562 2.587939 0.622321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 C 2.491234 1.335702 0.000000 4 C 3.616296 3.336205 3.061840 0.000000 5 C 3.336138 3.616763 3.657189 1.327667 0.000000 6 C 1.335702 2.491233 3.012006 3.656696 3.061651 7 H 1.094335 2.162461 3.405402 4.342573 3.964073 8 H 2.162460 1.094335 2.111908 3.964422 4.343281 9 H 3.480848 2.127310 1.079944 3.520370 4.388467 10 H 3.664789 3.120400 3.003849 1.081809 2.124276 11 H 3.120504 3.665467 4.075268 2.124276 1.081808 12 H 2.134003 2.799499 2.811470 3.417775 2.951808 13 H 3.826486 4.283604 4.197064 2.125901 1.080964 14 H 4.283085 3.826341 3.163995 1.080964 2.125901 15 H 2.799499 2.134003 1.081071 2.951629 3.417914 16 H 2.127310 3.480848 4.091354 4.387730 3.519802 6 7 8 9 10 6 C 0.000000 7 H 2.111908 0.000000 8 H 3.405402 2.369386 0.000000 9 H 4.091354 4.289073 2.479066 0.000000 10 H 4.074633 4.237168 3.463214 3.268344 0.000000 11 H 3.003769 3.462975 4.238127 4.868262 2.517377 12 H 1.081071 3.097132 3.858861 3.849470 4.033029 13 H 3.164056 4.524679 5.143632 4.986476 3.099681 14 H 4.196559 5.142931 4.524769 3.437015 1.803962 15 H 2.811470 3.858861 3.097132 1.804522 3.261291 16 H 1.079944 2.479067 4.289073 5.170275 4.867398 11 12 13 14 15 11 H 0.000000 12 H 3.261552 0.000000 13 H 1.803962 2.829887 0.000000 14 H 3.099681 3.694674 2.523955 0.000000 15 H 4.033295 2.236267 3.694884 2.829496 0.000000 16 H 3.267783 1.804522 3.436711 4.985799 3.849469 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): 3.9799969 2.4776417 1.7837316 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 135.9903546758 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000340 -0.000001 -0.000034 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) = 0.727823752486E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612788 0.000000361 0.000105464 2 6 0.000612696 0.000004496 0.000105535 3 6 0.000607400 0.000011450 0.000115580 4 6 -0.001177017 -0.000023190 -0.000218450 5 6 -0.001176950 0.000013711 -0.000218390 6 6 0.000608316 -0.000006479 0.000115855 7 1 0.000054691 0.000000502 0.000011666 8 1 0.000054731 -0.000000080 0.000011709 9 1 0.000055593 0.000001373 0.000013745 10 1 -0.000062755 0.000010826 0.000026749 11 1 -0.000062638 -0.000011368 0.000026767 12 1 0.000047627 -0.000001231 0.000007665 13 1 -0.000138777 -0.000010890 -0.000062617 14 1 -0.000138885 0.000009809 -0.000062634 15 1 0.000047496 0.000001631 0.000007595 16 1 0.000055686 -0.000000921 0.000013758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177017 RMS 0.000305487 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 = 0.011478604 at pt 13 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 7.05518 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347385 0.739312 -0.254752 2 6 0 1.353288 -0.728865 -0.254850 3 6 0 0.763817 -1.503027 0.660121 4 6 0 -2.009933 -0.671443 -0.422017 5 6 0 -2.015235 0.656175 -0.421772 6 6 0 0.751949 1.508588 0.660478 7 1 0 1.886207 1.192197 -1.092692 8 1 0 1.895944 -1.177289 -1.092714 9 1 0 0.789343 -2.582083 0.624302 10 1 0 -1.585215 -1.264484 -1.220964 11 1 0 -1.595273 1.252884 -1.220501 12 1 0 0.204050 1.118341 1.506779 13 1 0 -2.431975 1.252488 0.377791 14 1 0 -2.421897 -1.271363 0.377323 15 1 0 0.212579 -1.117313 1.506331 16 1 0 0.768792 2.587818 0.624801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 C 2.491110 1.335655 0.000000 4 C 3.645517 3.367862 3.091318 0.000000 5 C 3.367792 3.645976 3.681817 1.327629 0.000000 6 C 1.335655 2.491110 3.011638 3.681348 3.091145 7 H 1.094338 2.162512 3.405340 4.370682 3.994834 8 H 2.162512 1.094338 2.111930 3.995196 4.371393 9 H 3.480777 2.127289 1.079951 3.547009 4.409789 10 H 3.680884 3.139277 3.018830 1.081850 2.124278 11 H 3.139373 3.681551 4.086207 2.124277 1.081849 12 H 2.133980 2.799331 2.811004 3.438794 2.976261 13 H 3.866138 4.319052 4.229145 2.125870 1.081000 14 H 4.318544 3.866001 3.206621 1.081000 2.125871 15 H 2.799332 2.133980 1.081070 2.976052 3.438894 16 H 2.127289 3.480777 4.091001 4.409073 3.546458 6 7 8 9 10 6 C 0.000000 7 H 2.111930 0.000000 8 H 3.405340 2.369506 0.000000 9 H 4.091001 4.289098 2.479144 0.000000 10 H 4.085595 4.254703 3.484612 3.283229 0.000000 11 H 3.018760 3.484353 4.255663 4.878182 2.517388 12 H 1.081069 3.097153 3.858729 3.848957 4.039790 13 H 3.206691 4.562088 5.176590 5.014139 3.099705 14 H 4.228664 5.175889 4.562194 3.477218 1.804052 15 H 2.811004 3.858729 3.097152 1.804490 3.269841 16 H 1.079951 2.479144 4.289098 5.169942 4.877338 11 12 13 14 15 11 H 0.000000 12 H 3.270125 0.000000 13 H 1.804053 2.870755 0.000000 14 H 3.099704 3.725849 2.523871 0.000000 15 H 4.040021 2.235671 3.726020 2.870340 0.000000 16 H 3.282680 1.804489 3.476928 5.013483 3.848956 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): 3.9816076 2.4343522 1.7610726 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 135.7240353332 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000363 -0.000001 -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) = 0.726225193660E-01 A.U. after 10 cycles NFock= 9 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=1.34D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 0.000550431 0.000000454 0.000097230 2 6 0.000550443 0.000003891 0.000097372 3 6 0.000489020 0.000007798 0.000068772 4 6 -0.001000631 -0.000030686 -0.000162765 5 6 -0.001000662 0.000022627 -0.000162714 6 6 0.000489837 -0.000003772 0.000069049 7 1 0.000052554 0.000000257 0.000013339 8 1 0.000052612 0.000000151 0.000013406 9 1 0.000044466 0.000000961 0.000008724 10 1 -0.000051290 0.000016472 0.000044322 11 1 -0.000051135 -0.000016930 0.000044341 12 1 0.000035259 -0.000000529 0.000001245 13 1 -0.000120210 -0.000016516 -0.000071095 14 1 -0.000120359 0.000015592 -0.000071109 15 1 0.000035130 0.000000826 0.000001156 16 1 0.000044535 -0.000000596 0.000008728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000662 RMS 0.000259501 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 = 0.020529762 at pt 13 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.31644 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358814 0.739364 -0.252659 2 6 0 1.364719 -0.728826 -0.252753 3 6 0 0.773534 -1.502843 0.661176 4 6 0 -2.030295 -0.671509 -0.425059 5 6 0 -2.035594 0.656076 -0.424813 6 6 0 0.761683 1.508484 0.661539 7 1 0 1.899761 1.192292 -1.089212 8 1 0 1.909520 -1.177280 -1.089216 9 1 0 0.799810 -2.581911 0.626021 10 1 0 -1.591855 -1.264502 -1.216679 11 1 0 -1.601906 1.252844 -1.216214 12 1 0 0.211262 1.118153 1.506170 13 1 0 -2.466029 1.252319 0.367582 14 1 0 -2.455957 -1.271464 0.367113 15 1 0 0.219752 -1.117062 1.505700 16 1 0 0.779273 2.587732 0.626521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 C 2.491012 1.335616 0.000000 4 C 3.675098 3.399867 3.119693 0.000000 5 C 3.399791 3.675552 3.705604 1.327596 0.000000 6 C 1.335616 2.491011 3.011350 3.705159 3.119538 7 H 1.094344 2.162552 3.405290 4.400022 4.026906 8 H 2.162552 1.094344 2.111949 4.027288 4.400744 9 H 3.480723 2.127273 1.079960 3.572660 4.430387 10 H 3.694761 3.155540 3.029557 1.081912 2.124283 11 H 3.155624 3.695421 4.094035 2.124283 1.081912 12 H 2.133972 2.799215 2.810655 3.457906 2.998427 13 H 3.908612 4.357107 4.262849 2.125855 1.081051 14 H 4.356607 3.908485 3.251096 1.081051 2.125855 15 H 2.799215 2.133971 1.081075 2.998177 3.457959 16 H 2.127273 3.480722 4.090726 4.429689 3.572124 6 7 8 9 10 6 C 0.000000 7 H 2.111949 0.000000 8 H 3.405290 2.369593 0.000000 9 H 4.090726 4.289117 2.479210 0.000000 10 H 4.093446 4.271238 3.504780 3.294112 0.000000 11 H 3.029498 3.504493 4.272206 4.885429 2.517367 12 H 1.081074 3.097181 3.858642 3.848574 4.042546 13 H 3.251177 4.602822 5.212546 5.043195 3.099751 14 H 4.262394 5.211838 4.602951 3.519137 1.804195 15 H 2.810655 3.858641 3.097181 1.804463 3.273379 16 H 1.079960 2.479210 4.289117 5.169684 4.884603 11 12 13 14 15 11 H 0.000000 12 H 3.273697 0.000000 13 H 1.804195 2.912433 0.000000 14 H 3.099751 3.757895 2.523803 0.000000 15 H 4.042735 2.235231 3.758018 2.911983 0.000000 16 H 3.293571 1.804462 3.518858 5.042559 3.848573 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): 3.9842554 2.3926667 1.7388047 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 135.4666663404 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000384 -0.000002 -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) = 0.724855024292E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494947 0.000001540 0.000090081 2 6 0.000495061 0.000002340 0.000090299 3 6 0.000391344 0.000006330 0.000029739 4 6 -0.000851495 -0.000043012 -0.000116201 5 6 -0.000851657 0.000036153 -0.000116157 6 6 0.000392089 -0.000003074 0.000030026 7 1 0.000049970 -0.000000107 0.000015296 8 1 0.000050040 0.000000500 0.000015396 9 1 0.000035425 0.000000750 0.000004807 10 1 -0.000045281 0.000025272 0.000067732 11 1 -0.000045064 -0.000025692 0.000067748 12 1 0.000025367 0.000000107 -0.000004815 13 1 -0.000100626 -0.000025397 -0.000086903 14 1 -0.000100839 0.000024640 -0.000086916 15 1 0.000025244 0.000000104 -0.000004934 16 1 0.000035477 -0.000000455 0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851657 RMS 0.000221554 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 = 0.036744664 at pt 18 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.57768 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370719 0.739415 -0.250444 2 6 0 1.376629 -0.728784 -0.250533 3 6 0 0.782480 -1.502695 0.661516 4 6 0 -2.050327 -0.671575 -0.427496 5 6 0 -2.055623 0.655981 -0.427249 6 6 0 0.770648 1.508409 0.661886 7 1 0 1.914853 1.192380 -1.084920 8 1 0 1.924643 -1.177252 -1.084898 9 1 0 0.809446 -2.581774 0.626953 10 1 0 -1.595082 -1.264488 -1.209760 11 1 0 -1.605126 1.252798 -1.209292 12 1 0 0.216726 1.118020 1.504212 13 1 0 -2.502900 1.252149 0.355917 14 1 0 -2.492835 -1.271585 0.355445 15 1 0 0.225169 -1.116879 1.503715 16 1 0 0.788922 2.587674 0.627451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 C 2.490935 1.335584 0.000000 4 C 3.704835 3.431999 3.146666 0.000000 5 C 3.431915 3.705287 3.728287 1.327567 0.000000 6 C 1.335584 2.490934 3.011128 3.727867 3.146530 7 H 1.094353 2.162581 3.405251 4.430484 4.060164 8 H 2.162581 1.094353 2.111968 4.060575 4.431225 9 H 3.480682 2.127263 1.079969 3.597086 4.450058 10 H 3.705657 3.168306 3.034999 1.082003 2.124294 11 H 3.168376 3.706312 4.097967 2.124293 1.082002 12 H 2.133978 2.799141 2.810403 3.474720 3.017878 13 H 3.954175 4.398025 4.298405 2.125858 1.081121 14 H 4.397531 3.954060 3.297694 1.081121 2.125859 15 H 2.799141 2.133978 1.081087 3.017574 3.474718 16 H 2.127263 3.480682 4.090516 4.449377 3.596562 6 7 8 9 10 6 C 0.000000 7 H 2.111968 0.000000 8 H 3.405251 2.369652 0.000000 9 H 4.090516 4.289134 2.479270 0.000000 10 H 4.097401 4.286191 3.523019 3.300078 0.000000 11 H 3.034954 3.522694 4.287177 4.889366 2.517307 12 H 1.081086 3.097220 3.858594 3.848295 4.040376 13 H 3.297788 4.647163 5.251769 5.073861 3.099829 14 H 4.297976 5.251046 4.647322 3.563057 1.804405 15 H 2.810403 3.858593 3.097220 1.804441 3.270787 16 H 1.079969 2.479270 4.289134 5.169489 4.888555 11 12 13 14 15 11 H 0.000000 12 H 3.271149 0.000000 13 H 1.804405 2.955155 0.000000 14 H 3.099829 3.790989 2.523754 0.000000 15 H 4.040514 2.234915 3.791055 2.954658 0.000000 16 H 3.299543 1.804440 3.562787 5.073243 3.848295 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): 3.9881080 2.3528544 1.7170864 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 135.2208805979 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000401 -0.000002 -0.000046 Rot= 1.000000 -0.000001 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) = 0.723668923759E-01 A.U. after 10 cycles NFock= 9 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=1.32D-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=4.89D-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=1.25D-07 Max=9.52D-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=1.60D-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 0.000446168 0.000003788 0.000084532 2 6 0.000446396 -0.000000333 0.000084837 3 6 0.000311719 0.000007123 -0.000003364 4 6 -0.000726697 -0.000062316 -0.000077316 5 6 -0.000727043 0.000056460 -0.000077277 6 6 0.000312430 -0.000004481 -0.000003049 7 1 0.000046935 -0.000000629 0.000017789 8 1 0.000047011 0.000001008 0.000017939 9 1 0.000028109 0.000000732 0.000001750 10 1 -0.000046739 0.000038658 0.000099627 11 1 -0.000046420 -0.000039102 0.000099640 12 1 0.000017832 0.000000741 -0.000010822 13 1 -0.000077622 -0.000038981 -0.000112512 14 1 -0.000077939 0.000038423 -0.000112522 15 1 0.000017716 -0.000000600 -0.000010988 16 1 0.000028144 -0.000000492 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727043 RMS 0.000191399 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 = 0.064545373 at pt 18 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.83887 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383000 0.739467 -0.248135 2 6 0 1.388918 -0.728739 -0.248215 3 6 0 0.790534 -1.502576 0.661087 4 6 0 -2.069818 -0.671642 -0.429253 5 6 0 -2.075110 0.655891 -0.429005 6 6 0 0.778723 1.508357 0.661466 7 1 0 1.931411 1.192463 -1.079803 8 1 0 1.941249 -1.177207 -1.079744 9 1 0 0.818155 -2.581665 0.627075 10 1 0 -1.594234 -1.264436 -1.199590 11 1 0 -1.604271 1.252746 -1.199121 12 1 0 0.220272 1.117924 1.500803 13 1 0 -2.542807 1.251977 0.342338 14 1 0 -2.532748 -1.271727 0.341864 15 1 0 0.228655 -1.116749 1.500267 16 1 0 0.797638 2.587637 0.627567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 C 2.490875 1.335559 0.000000 4 C 3.734432 3.463941 3.171894 0.000000 5 C 3.463845 3.734886 3.749559 1.327543 0.000000 6 C 1.335558 2.490875 3.010957 3.749166 3.171779 7 H 1.094364 2.162604 3.405222 4.461831 4.094345 8 H 2.162604 1.094364 2.111990 4.094800 4.462605 9 H 3.480655 2.127260 1.079978 3.620001 4.468563 10 H 3.712791 3.176678 3.034131 1.082130 2.124312 11 H 3.176730 3.713447 4.097227 2.124311 1.082130 12 H 2.133998 2.799100 2.810221 3.488865 3.034207 13 H 4.002909 4.441897 4.335935 2.125884 1.081216 14 H 4.441406 4.002811 3.346551 1.081217 2.125884 15 H 2.799100 2.133998 1.081107 3.033833 3.488792 16 H 2.127260 3.480655 4.090357 4.467893 3.619484 6 7 8 9 10 6 C 0.000000 7 H 2.111989 0.000000 8 H 3.405221 2.369690 0.000000 9 H 4.090357 4.289150 2.479328 0.000000 10 H 4.096686 4.298939 3.538589 3.300215 0.000000 11 H 3.034103 3.538209 4.299958 4.889361 2.517203 12 H 1.081107 3.097270 3.858576 3.848094 4.032394 13 H 3.346660 4.695174 5.294337 5.106266 3.099947 14 H 4.335534 5.293590 4.695376 3.609132 1.804701 15 H 2.810221 3.858575 3.097271 1.804426 3.260976 16 H 1.079978 2.479328 4.289150 5.169343 4.888561 11 12 13 14 15 11 H 0.000000 12 H 3.261399 0.000000 13 H 1.804701 2.999103 0.000000 14 H 3.099947 3.825271 2.523725 0.000000 15 H 4.032470 2.234689 3.825267 2.998543 0.000000 16 H 3.299680 1.804425 3.608866 5.105663 3.848094 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): 3.9933309 2.3152477 1.6961172 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 134.9898765526 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000415 -0.000002 -0.000046 Rot= 1.000000 -0.000001 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) = 0.722626214851E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403823 0.000007215 0.000080907 2 6 0.000404189 -0.000004156 0.000081334 3 6 0.000247954 0.000009962 -0.000031929 4 6 -0.000623722 -0.000090660 -0.000044965 5 6 -0.000624312 0.000085632 -0.000044923 6 6 0.000248674 -0.000007787 -0.000031559 7 1 0.000043479 -0.000001332 0.000020949 8 1 0.000043551 0.000001703 0.000021172 9 1 0.000022241 0.000000874 -0.000000650 10 1 -0.000058195 0.000058010 0.000142199 11 1 -0.000057727 -0.000058563 0.000142207 12 1 0.000012494 0.000001430 -0.000016938 13 1 -0.000048321 -0.000058655 -0.000149973 14 1 -0.000048790 0.000058350 -0.000149976 15 1 0.000012398 -0.000001348 -0.000017177 16 1 0.000022264 -0.000000676 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624312 RMS 0.000169596 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 = 0.106287336 at pt 27 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.10002 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395502 0.739519 -0.245766 2 6 0 1.401435 -0.728693 -0.245832 3 6 0 0.797599 -1.502480 0.659872 4 6 0 -2.088529 -0.671707 -0.430281 5 6 0 -2.093817 0.655805 -0.430032 6 6 0 0.785810 1.508321 0.660261 7 1 0 1.949241 1.192543 -1.073899 8 1 0 1.959146 -1.177149 -1.073786 9 1 0 0.825854 -2.581579 0.626389 10 1 0 -1.588887 -1.264342 -1.185601 11 1 0 -1.598917 1.252686 -1.185130 12 1 0 0.221836 1.117854 1.495917 13 1 0 -2.585678 1.251805 0.326376 14 1 0 -2.575625 -1.271892 0.325901 15 1 0 0.230140 -1.116660 1.495328 16 1 0 0.805338 2.587616 0.626873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 C 2.490829 1.335539 0.000000 4 C 3.763519 3.495299 3.195051 0.000000 5 C 3.495184 3.763981 3.769134 1.327522 0.000000 6 C 1.335539 2.490829 3.010824 3.768770 3.194961 7 H 1.094377 2.162621 3.405201 4.493691 4.129041 8 H 2.162622 1.094378 2.112014 4.129557 4.494514 9 H 3.480639 2.127264 1.079988 3.641125 4.485662 10 H 3.715553 3.179955 3.026185 1.082297 2.124337 11 H 3.179983 3.716215 4.091243 2.124336 1.082297 12 H 2.134031 2.799085 2.810093 3.500079 3.047133 13 H 4.054575 4.488525 4.375371 2.125932 1.081340 14 H 4.488032 4.054497 3.397550 1.081340 2.125932 15 H 2.799085 2.134031 1.081136 3.046667 3.499917 16 H 2.127264 3.480639 4.090237 4.485000 3.640610 6 7 8 9 10 6 C 0.000000 7 H 2.112013 0.000000 8 H 3.405200 2.369713 0.000000 9 H 4.090236 4.289170 2.479389 0.000000 10 H 4.090728 4.308958 3.550865 3.293842 0.000000 11 H 3.026176 3.550411 4.310025 4.884947 2.517049 12 H 1.081135 3.097332 3.858583 3.847950 4.017974 13 H 3.397677 4.746554 5.340010 5.140369 3.100108 14 H 4.375000 5.339222 4.746815 3.657271 1.805089 15 H 2.810094 3.858582 3.097333 1.804417 3.243155 16 H 1.079988 2.479389 4.289169 5.169236 4.884154 11 12 13 14 15 11 H 0.000000 12 H 3.243661 0.000000 13 H 1.805089 3.044323 0.000000 14 H 3.100107 3.860778 2.523717 0.000000 15 H 4.017973 2.234529 3.860687 3.043678 0.000000 16 H 3.293302 1.804415 3.657004 5.139776 3.847951 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): 4.0000424 2.2801847 1.6761118 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 134.7769495952 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000422 -0.000002 -0.000045 Rot= 1.000000 -0.000001 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) = 0.721689834139E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 0.000367623 0.000011596 0.000079176 2 6 0.000368128 -0.000008909 0.000079748 3 6 0.000198122 0.000014350 -0.000056694 4 6 -0.000540272 -0.000128707 -0.000018302 5 6 -0.000541177 0.000124351 -0.000018253 6 6 0.000198870 -0.000012507 -0.000056251 7 1 0.000039716 -0.000002181 0.000024653 8 1 0.000039772 0.000002552 0.000024983 9 1 0.000017609 0.000001131 -0.000002541 10 1 -0.000081791 0.000083764 0.000195339 11 1 -0.000081121 -0.000084529 0.000195342 12 1 0.000009093 0.000002179 -0.000023061 13 1 -0.000010275 -0.000084854 -0.000199076 14 1 -0.000010948 0.000084877 -0.000199073 15 1 0.000009026 -0.000002149 -0.000023407 16 1 0.000017623 -0.000000962 -0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541177 RMS 0.000157483 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 = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169870472 at pt 187 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.36116 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408040 0.739571 -0.243373 2 6 0 1.413994 -0.728646 -0.243422 3 6 0 0.803641 -1.502404 0.657907 4 6 0 -2.106256 -0.671769 -0.430585 5 6 0 -2.111542 0.655725 -0.430334 6 6 0 0.791878 1.508296 0.658310 7 1 0 1.968020 1.192621 -1.067305 8 1 0 1.978018 -1.177082 -1.067120 9 1 0 0.832519 -2.581514 0.624945 10 1 0 -1.579079 -1.264205 -1.167408 11 1 0 -1.589103 1.252617 -1.166935 12 1 0 0.221515 1.117801 1.489650 13 1 0 -2.631053 1.251634 0.307641 14 1 0 -2.621006 -1.272075 0.307163 15 1 0 0.229718 -1.116603 1.488991 16 1 0 0.811998 2.587606 0.625415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 C 2.490795 1.335525 0.000000 4 C 3.791729 3.525681 3.215940 0.000000 5 C 3.525541 3.792205 3.786830 1.327504 0.000000 6 C 1.335525 2.490794 3.010723 3.786497 3.215878 7 H 1.094392 2.162636 3.405187 4.525603 4.163750 8 H 2.162636 1.094393 2.112040 4.164350 4.526497 9 H 3.480633 2.127274 1.079999 3.660282 4.501202 10 H 3.713737 3.177902 3.010959 1.082499 2.124364 11 H 3.177900 3.714414 4.079879 2.124364 1.082499 12 H 2.134074 2.799091 2.810008 3.508330 3.056633 13 H 4.108540 4.537354 4.416395 2.125998 1.081484 14 H 4.536852 4.108490 3.450258 1.081484 2.125999 15 H 2.799091 2.134075 1.081171 3.056047 3.508055 16 H 2.127274 3.480633 4.090148 4.500541 3.659762 6 7 8 9 10 6 C 0.000000 7 H 2.112039 0.000000 8 H 3.405186 2.369724 0.000000 9 H 4.090148 4.289191 2.479451 0.000000 10 H 4.079393 4.316008 3.559577 3.280799 0.000000 11 H 3.010973 3.559023 4.317146 4.876028 2.516842 12 H 1.081170 3.097402 3.858609 3.847852 3.997005 13 H 3.450406 4.800566 5.388151 5.175909 3.100301 14 H 4.416056 5.387305 4.800906 3.707081 1.805557 15 H 2.810008 3.858608 3.097404 1.804413 3.217140 16 H 1.079999 2.479451 4.289191 5.169160 4.875235 11 12 13 14 15 11 H 0.000000 12 H 3.217756 0.000000 13 H 1.805557 3.090664 0.000000 14 H 3.100300 3.897398 2.523730 0.000000 15 H 3.996905 2.234419 3.897197 3.089906 0.000000 16 H 3.280243 1.804411 3.706805 5.175320 3.847853 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): 4.0082651 2.2478944 1.6572427 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 134.5845785174 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000422 -0.000002 -0.000041 Rot= 1.000000 -0.000001 0.000277 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) = 0.720827309688E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-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 0.000337190 0.000016330 0.000078805 2 6 0.000337869 -0.000014000 0.000079572 3 6 0.000160357 0.000019439 -0.000077657 4 6 -0.000474125 -0.000174114 0.000003219 5 6 -0.000475392 0.000170288 0.000003286 6 6 0.000161162 -0.000017808 -0.000077104 7 1 0.000035890 -0.000003072 0.000028464 8 1 0.000035922 0.000003456 0.000028943 9 1 0.000014042 0.000001432 -0.000004015 10 1 -0.000117635 0.000114351 0.000254680 11 1 -0.000116725 -0.000115427 0.000254678 12 1 0.000007222 0.000002918 -0.000028741 13 1 0.000036954 -0.000115989 -0.000255412 14 1 0.000036037 0.000116415 -0.000255403 15 1 0.000007190 -0.000002936 -0.000029235 16 1 0.000014043 -0.000001283 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475392 RMS 0.000155827 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 = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248649347 at pt 182 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.62230 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420440 0.739622 -0.240991 2 6 0 1.426424 -0.728599 -0.241014 3 6 0 0.808730 -1.502346 0.655294 4 6 0 -2.122910 -0.671828 -0.430237 5 6 0 -2.128193 0.655650 -0.429985 6 6 0 0.796997 1.508281 0.655714 7 1 0 1.987351 1.192696 -1.060176 8 1 0 1.997478 -1.177009 -1.059890 9 1 0 0.838221 -2.581465 0.622848 10 1 0 -1.565433 -1.264027 -1.144940 11 1 0 -1.575449 1.252537 -1.144463 12 1 0 0.219598 1.117764 1.482225 13 1 0 -2.678123 1.251466 0.285912 14 1 0 -2.668082 -1.272275 0.285431 15 1 0 0.227670 -1.116575 1.481470 16 1 0 0.817684 2.587606 0.623297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 C 2.490770 1.335514 0.000000 4 C 3.818814 3.554828 3.234602 0.000000 5 C 3.554654 3.819314 3.802668 1.327488 0.000000 6 C 1.335513 2.490769 3.010649 3.802370 3.234572 7 H 1.094408 2.162647 3.405178 4.557140 4.198006 8 H 2.162647 1.094409 2.112066 4.198722 4.558133 9 H 3.480635 2.127288 1.080010 3.677500 4.515195 10 H 3.707718 3.170958 2.989028 1.082719 2.124386 11 H 3.170914 3.708418 4.063595 2.124386 1.082719 12 H 2.134124 2.799114 2.809958 3.513900 3.063041 13 H 4.163872 4.587551 4.458482 2.126074 1.081632 14 H 4.587032 4.163858 3.503991 1.081632 2.126074 15 H 2.799114 2.134125 1.081211 3.062295 3.513478 16 H 2.127288 3.480635 4.090086 4.514526 3.676962 6 7 8 9 10 6 C 0.000000 7 H 2.112064 0.000000 8 H 3.405177 2.369727 0.000000 9 H 4.090086 4.289215 2.479512 0.000000 10 H 4.063141 4.320294 3.564988 3.261637 0.000000 11 H 2.989070 3.564298 4.321533 4.862999 2.516583 12 H 1.081209 3.097478 3.858651 3.847794 3.970045 13 H 3.504164 4.856135 5.437823 5.212444 3.100503 14 H 4.458180 5.436892 4.856585 3.757925 1.806063 15 H 2.809959 3.858649 3.097480 1.804414 3.183550 16 H 1.080010 2.479511 4.289214 5.169112 4.862200 11 12 13 14 15 11 H 0.000000 12 H 3.184313 0.000000 13 H 1.806063 3.137807 0.000000 14 H 3.100503 3.934882 2.523761 0.000000 15 H 3.969818 2.234353 3.934541 3.136899 0.000000 16 H 3.261054 1.804411 3.757628 5.211852 3.847796 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): 4.0178971 2.2183671 1.6395696 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 134.4133568360 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 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) = 0.720012597815E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000312021 0.000020603 0.000078948 2 6 0.000312889 -0.000018631 0.000079976 3 6 0.000132870 0.000024190 -0.000094205 4 6 -0.000423042 -0.000221226 0.000019860 5 6 -0.000424672 0.000217813 0.000019952 6 6 0.000133749 -0.000022649 -0.000093506 7 1 0.000032311 -0.000003851 0.000031732 8 1 0.000032294 0.000004265 0.000032409 9 1 0.000011379 0.000001706 -0.000005131 10 1 -0.000162581 0.000145959 0.000311684 11 1 -0.000161424 -0.000147427 0.000311686 12 1 0.000006382 0.000003532 -0.000033310 13 1 0.000090600 -0.000148251 -0.000310441 14 1 0.000089431 0.000149136 -0.000310430 15 1 0.000006417 -0.000003606 -0.000034002 16 1 0.000011376 -0.000001563 -0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424672 RMS 0.000162613 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 = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333536278 at pt 86 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 8.88349 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432594 0.739673 -0.238636 2 6 0 1.438618 -0.728555 -0.238626 3 6 0 0.813041 -1.502301 0.652183 4 6 0 -2.138568 -0.671884 -0.429370 5 6 0 -2.143846 0.655579 -0.429115 6 6 0 0.801343 1.508274 0.652624 7 1 0 2.006865 1.192769 -1.052686 8 1 0 2.017158 -1.176932 -1.052269 9 1 0 0.843132 -2.581433 0.620243 10 1 0 -1.549083 -1.263815 -1.118482 11 1 0 -1.559089 1.252444 -1.117999 12 1 0 0.216526 1.117744 1.473952 13 1 0 -2.725906 1.251304 0.261197 14 1 0 -2.715873 -1.272484 0.260711 15 1 0 0.224434 -1.116573 1.473075 16 1 0 0.822570 2.587615 0.620664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468240 0.000000 3 C 2.490753 1.335504 0.000000 4 C 3.844745 3.582716 3.251360 0.000000 5 C 3.582496 3.845278 3.816914 1.327473 0.000000 6 C 1.335504 2.490753 3.010598 3.816657 3.251367 7 H 1.094423 2.162656 3.405172 4.588035 4.231526 8 H 2.162657 1.094424 2.112088 4.232391 4.589158 9 H 3.480643 2.127303 1.080023 3.693047 4.527851 10 H 3.698444 3.160222 2.961715 1.082936 2.124393 11 H 3.160123 3.699175 4.043410 2.124392 1.082936 12 H 2.134178 2.799152 2.809942 3.517367 3.067021 13 H 4.219564 4.638203 4.501040 2.126146 1.081764 14 H 4.637661 4.219596 3.557991 1.081764 2.126147 15 H 2.799152 2.134180 1.081253 3.066075 3.516759 16 H 2.127303 3.480643 4.090049 4.527167 3.692482 6 7 8 9 10 6 C 0.000000 7 H 2.112086 0.000000 8 H 3.405172 2.369724 0.000000 9 H 4.090048 4.289238 2.479567 0.000000 10 H 4.042993 4.322487 3.567913 3.237587 0.000000 11 H 2.961789 3.567050 4.323855 4.846727 2.516279 12 H 1.081251 3.097554 3.858705 3.847774 3.938262 13 H 3.558193 4.912111 5.488003 5.249459 3.100685 14 H 4.500780 5.486960 4.912701 3.809085 1.806556 15 H 2.809944 3.858703 3.097558 1.804418 3.143756 16 H 1.080023 2.479566 4.289238 5.169089 4.845914 11 12 13 14 15 11 H 0.000000 12 H 3.144703 0.000000 13 H 1.806556 3.185360 0.000000 14 H 3.100685 3.972922 2.523807 0.000000 15 H 3.937874 2.234331 3.972404 3.184264 0.000000 16 H 3.236963 1.804414 3.808757 5.248858 3.847776 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): 4.0287192 2.1912882 1.6229968 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 134.2613567871 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000001 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) = 0.719228062834E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-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=1.56D-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 0.000291280 0.000023737 0.000078786 2 6 0.000292351 -0.000022104 0.000080111 3 6 0.000114110 0.000027721 -0.000105506 4 6 -0.000384819 -0.000263012 0.000031663 5 6 -0.000386743 0.000259910 0.000031788 6 6 0.000115070 -0.000026188 -0.000104637 7 1 0.000029193 -0.000004394 0.000033903 8 1 0.000029131 0.000004850 0.000034803 9 1 0.000009522 0.000001888 -0.000005894 10 1 -0.000210781 0.000173848 0.000356716 11 1 -0.000209414 -0.000175739 0.000356736 12 1 0.000006165 0.000003927 -0.000036203 13 1 0.000145275 -0.000176913 -0.000354569 14 1 0.000143888 0.000178271 -0.000354567 15 1 0.000006262 -0.000004054 -0.000037112 16 1 0.000009509 -0.000001747 -0.000006019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386743 RMS 0.000173059 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420551858 at pt 88 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.14472 # 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 1.444482 0.739722 -0.236311 2 6 0 1.450559 -0.728511 -0.236258 3 6 0 0.816833 -1.502270 0.648748 4 6 0 -2.153469 -0.671936 -0.428158 5 6 0 -2.158741 0.655512 -0.427898 6 6 0 0.805176 1.508276 0.649215 7 1 0 2.026285 1.192840 -1.045003 8 1 0 2.036792 -1.176853 -1.044415 9 1 0 0.847502 -2.581414 0.617297 10 1 0 -1.531456 -1.263582 -1.088632 11 1 0 -1.541449 1.252339 -1.088138 12 1 0 0.212816 1.117745 1.465175 13 1 0 -2.773464 1.251148 0.233736 14 1 0 -2.763441 -1.272697 0.233240 15 1 0 0.220518 -1.116596 1.464141 16 1 0 0.826903 2.587634 0.617679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 C 2.490743 1.335495 0.000000 4 C 3.869733 3.609576 3.266783 0.000000 5 C 3.609296 3.870309 3.830043 1.327459 0.000000 6 C 1.335494 2.490743 3.010569 3.829835 3.266831 7 H 1.094437 2.162665 3.405170 4.618250 4.264269 8 H 2.162666 1.094439 2.112107 4.265325 4.619541 9 H 3.480657 2.127317 1.080037 3.707412 4.539562 10 H 3.687260 3.147261 2.930857 1.083130 2.124377 11 H 3.147089 3.688032 4.020713 2.124377 1.083129 12 H 2.134234 2.799203 2.809958 3.519513 3.069474 13 H 4.274759 4.688530 4.543542 2.126206 1.081862 14 H 4.687955 4.274852 3.611608 1.081862 2.126206 15 H 2.799204 2.134236 1.081296 3.068278 3.518672 16 H 2.127318 3.480657 4.090035 4.538853 3.706804 6 7 8 9 10 6 C 0.000000 7 H 2.112104 0.000000 8 H 3.405170 2.369716 0.000000 9 H 4.090033 4.289261 2.479614 0.000000 10 H 4.020343 4.323591 3.569576 3.210345 0.000000 11 H 2.930964 3.568491 4.325123 4.828380 2.515940 12 H 1.081293 3.097628 3.858770 3.847791 3.903220 13 H 3.611841 4.967511 5.537817 5.286496 3.100823 14 H 4.543332 5.536628 4.968282 3.859942 1.806990 15 H 2.809961 3.858768 3.097633 1.804423 3.099623 16 H 1.080037 2.479613 4.289260 5.169089 4.827548 11 12 13 14 15 11 H 0.000000 12 H 3.100801 0.000000 13 H 1.806990 3.232972 0.000000 14 H 3.100823 4.011232 2.523865 0.000000 15 H 3.902629 2.234355 4.010491 3.231640 0.000000 16 H 3.209660 1.804419 3.859565 5.285879 3.847795 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): 4.0404309 2.1660758 1.6072827 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 134.1242839138 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000397 -0.000002 -0.000034 Rot= 1.000000 -0.000001 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) = 0.718465579024E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=4.91D-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=9.27D-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 0.000273795 0.000025418 0.000077779 2 6 0.000275088 -0.000024127 0.000079465 3 6 0.000102850 0.000029654 -0.000110923 4 6 -0.000357303 -0.000293728 0.000038507 5 6 -0.000359394 0.000290852 0.000038681 6 6 0.000103893 -0.000028045 -0.000109858 7 1 0.000026559 -0.000004644 0.000034676 8 1 0.000026444 0.000005157 0.000035839 9 1 0.000008364 0.000001961 -0.000006293 10 1 -0.000255652 0.000194135 0.000382807 11 1 -0.000254150 -0.000196439 0.000382872 12 1 0.000006355 0.000004064 -0.000037136 13 1 0.000194911 -0.000198111 -0.000380817 14 1 0.000193378 0.000199916 -0.000380844 15 1 0.000006524 -0.000004249 -0.000038298 16 1 0.000008340 -0.000001813 -0.000006458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382872 RMS 0.000182201 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 = 0.000000836 at pt 93 Maximum DWI gradient std dev = 0.490902575 at pt 88 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40596 # 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 1.456164 0.739772 -0.234004 2 6 0 1.462308 -0.728470 -0.233895 3 6 0 0.820406 -1.502249 0.645166 4 6 0 -2.167970 -0.671988 -0.426789 5 6 0 -2.173234 0.655447 -0.426519 6 6 0 0.808796 1.508286 0.645665 7 1 0 2.045446 1.192909 -1.037270 8 1 0 2.056224 -1.176775 -1.036462 9 1 0 0.851625 -2.581406 0.614176 10 1 0 -1.514032 -1.263342 -1.056214 11 1 0 -1.524007 1.252225 -1.055701 12 1 0 0.208999 1.117767 1.456232 13 1 0 -2.820039 1.250998 0.203963 14 1 0 -2.810031 -1.272908 0.203449 15 1 0 0.216445 -1.116643 1.454998 16 1 0 0.830972 2.587662 0.614505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 C 2.490740 1.335485 0.000000 4 C 3.894172 3.635838 3.281586 0.000000 5 C 3.635479 3.894804 3.842660 1.327445 0.000000 6 C 1.335484 2.490739 3.010558 3.842511 3.281680 7 H 1.094451 2.162673 3.405171 4.647946 4.296411 8 H 2.162675 1.094453 2.112121 4.297712 4.649450 9 H 3.480675 2.127329 1.080053 3.721214 4.550828 10 H 3.675671 3.133832 2.898512 1.083287 2.124338 11 H 3.133562 3.676492 3.997041 2.124338 1.083287 12 H 2.134291 2.799268 2.810006 3.521217 3.071404 13 H 4.328865 4.737986 4.585615 2.126245 1.081917 14 H 4.737369 4.329038 3.664394 1.081918 2.126246 15 H 2.799269 2.134295 1.081337 3.069898 3.520082 16 H 2.127330 3.480675 4.090040 4.550084 3.720544 6 7 8 9 10 6 C 0.000000 7 H 2.112117 0.000000 8 H 3.405170 2.369708 0.000000 9 H 4.090038 4.289281 2.479648 0.000000 10 H 3.996730 4.324744 3.571360 3.181796 0.000000 11 H 2.898652 3.569993 4.326484 4.809244 2.515586 12 H 1.081333 3.097699 3.858845 3.847845 3.866639 13 H 3.664661 5.021651 5.586652 5.323223 3.100904 14 H 4.585467 5.585275 5.022655 3.910062 1.807334 15 H 2.810010 3.858844 3.097706 1.804430 3.053237 16 H 1.080053 2.479646 4.289280 5.169109 4.808387 11 12 13 14 15 11 H 0.000000 12 H 3.054700 0.000000 13 H 1.807333 3.280395 0.000000 14 H 3.100905 4.049609 2.523926 0.000000 15 H 3.865787 2.234423 4.048585 3.278773 0.000000 16 H 3.181023 1.804424 3.909616 5.322581 3.847850 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): 4.0526868 2.1419901 1.5920932 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 133.9962367496 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000390 -0.000002 -0.000035 Rot= 1.000000 -0.000001 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) = 0.717725929317E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-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 0.000258198 0.000025653 0.000075636 2 6 0.000259744 -0.000024717 0.000077751 3 6 0.000097995 0.000030002 -0.000110181 4 6 -0.000338281 -0.000310293 0.000040285 5 6 -0.000340364 0.000307578 0.000040531 6 6 0.000099124 -0.000028241 -0.000108894 7 1 0.000024275 -0.000004607 0.000034005 8 1 0.000024106 0.000005191 0.000035472 9 1 0.000007808 0.000001936 -0.000006311 10 1 -0.000291586 0.000204751 0.000387345 11 1 -0.000290048 -0.000207429 0.000387490 12 1 0.000006875 0.000003955 -0.000036126 13 1 0.000234422 -0.000209744 -0.000386409 14 1 0.000232840 0.000211943 -0.000386497 15 1 0.000007121 -0.000004203 -0.000037574 16 1 0.000007770 -0.000001775 -0.000006523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387490 RMS 0.000186775 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 = 0.000000998 at pt 95 Maximum DWI gradient std dev = 0.545153100 at pt 86 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66718 # 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 1.467738 0.739821 -0.231700 2 6 0 1.473969 -0.728429 -0.231517 3 6 0 0.824068 -1.502235 0.641607 4 6 0 -2.182475 -0.672039 -0.425450 5 6 0 -2.187726 0.655381 -0.425164 6 6 0 0.812516 1.508305 0.642146 7 1 0 2.064246 1.192976 -1.029623 8 1 0 2.075371 -1.176698 -1.028530 9 1 0 0.855800 -2.581406 0.611043 10 1 0 -1.498166 -1.263112 -1.022201 11 1 0 -1.508112 1.252108 -1.021652 12 1 0 0.205584 1.117813 1.447447 13 1 0 -2.865088 1.250853 0.172469 14 1 0 -2.855105 -1.273111 0.171921 15 1 0 0.212708 -1.116708 1.445958 16 1 0 0.835076 2.587699 0.611301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 C 2.490742 1.335475 0.000000 4 C 3.918538 3.662018 3.296534 0.000000 5 C 3.661553 3.919241 3.855413 1.327431 0.000000 6 C 1.335474 2.490741 3.010562 3.855339 3.296678 7 H 1.094464 2.162683 3.405174 4.677386 4.328238 8 H 2.162684 1.094467 2.112129 4.329854 4.679162 9 H 3.480694 2.127337 1.080070 3.735119 4.562189 10 H 3.665135 3.121643 2.866741 1.083401 2.124280 11 H 3.121240 3.666013 3.973902 2.124280 1.083400 12 H 2.134348 2.799345 2.810080 3.523371 3.073833 13 H 4.381539 4.786249 4.627035 2.126260 1.081929 14 H 4.785580 4.381818 3.716102 1.081930 2.126262 15 H 2.799346 2.134353 1.081375 3.071938 3.521858 16 H 2.127337 3.480695 4.090061 4.561399 3.734360 6 7 8 9 10 6 C 0.000000 7 H 2.112125 0.000000 8 H 3.405173 2.369700 0.000000 9 H 4.090058 4.289298 2.479668 0.000000 10 H 3.973670 4.327031 3.574587 3.153814 0.000000 11 H 2.866910 3.572856 4.329029 4.790574 2.515240 12 H 1.081369 3.097765 3.858930 3.847931 3.830239 13 H 3.716403 5.074121 5.634140 5.359437 3.100924 14 H 4.626968 5.632522 5.075428 3.959202 1.807571 15 H 2.810085 3.858929 3.097773 1.804436 3.006715 16 H 1.080070 2.479666 4.289296 5.169147 4.789686 11 12 13 14 15 11 H 0.000000 12 H 3.008528 0.000000 13 H 1.807570 3.327506 0.000000 14 H 3.100926 4.087946 2.523984 0.000000 15 H 3.829048 2.234533 4.086557 3.325524 0.000000 16 H 3.152915 1.804429 3.958654 5.358764 3.847938 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): 4.0651169 2.1182632 1.5770709 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 133.8706780580 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000388 -0.000001 -0.000038 Rot= 1.000000 -0.000001 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) = 0.717016282080E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-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=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 0.000243171 0.000024560 0.000072123 2 6 0.000245013 -0.000024009 0.000074757 3 6 0.000098160 0.000028938 -0.000103499 4 6 -0.000325201 -0.000311976 0.000037200 5 6 -0.000327068 0.000309372 0.000037547 6 6 0.000099381 -0.000026949 -0.000101961 7 1 0.000022207 -0.000004315 0.000031956 8 1 0.000021976 0.000004985 0.000033779 9 1 0.000007731 0.000001834 -0.000005951 10 1 -0.000314434 0.000205269 0.000371512 11 1 -0.000312985 -0.000208267 0.000371785 12 1 0.000007627 0.000003633 -0.000033365 13 1 0.000260152 -0.000211238 -0.000372162 14 1 0.000258638 0.000213768 -0.000372356 15 1 0.000007956 -0.000003949 -0.000035143 16 1 0.000007677 -0.000001655 -0.000006221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372356 RMS 0.000185314 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 = 0.591361941 at pt 90 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92836 # 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 1.479292 0.739871 -0.229394 2 6 0 1.485639 -0.728390 -0.229112 3 6 0 0.828104 -1.502223 0.638236 4 6 0 -2.197357 -0.672092 -0.424318 5 6 0 -2.202588 0.655315 -0.424002 6 6 0 0.816624 1.508331 0.638823 7 1 0 2.082586 1.193041 -1.022206 8 1 0 2.094160 -1.176625 -1.020738 9 1 0 0.860312 -2.581409 0.608058 10 1 0 -1.484949 -1.262908 -0.987625 11 1 0 -1.494851 1.251995 -0.987016 12 1 0 0.203047 1.117881 1.439135 13 1 0 -2.908262 1.250710 0.139944 14 1 0 -2.898318 -1.273301 0.139341 15 1 0 0.209759 -1.116786 1.437317 16 1 0 0.839490 2.587743 0.608219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 C 2.490746 1.335464 0.000000 4 C 3.943272 3.688595 3.312334 0.000000 5 C 3.687989 3.944063 3.868903 1.327417 0.000000 6 C 1.335462 2.490745 3.010576 3.868928 3.312533 7 H 1.094476 2.162693 3.405179 4.706815 4.360013 8 H 2.162695 1.094480 2.112133 4.362040 4.708943 9 H 3.480714 2.127339 1.080088 3.749751 4.574154 10 H 3.656880 3.112145 2.837413 1.083468 2.124207 11 H 3.111558 3.657822 3.952630 2.124208 1.083469 12 H 2.134404 2.799429 2.810174 3.526812 3.077715 13 H 4.432606 4.833156 4.667694 2.126252 1.081900 14 H 4.832422 4.433031 3.766633 1.081901 2.126254 15 H 2.799431 2.134410 1.081407 3.075328 3.524807 16 H 2.127339 3.480714 4.090093 4.573303 3.748866 6 7 8 9 10 6 C 0.000000 7 H 2.112128 0.000000 8 H 3.405177 2.369695 0.000000 9 H 4.090089 4.289311 2.479673 0.000000 10 H 3.952511 4.331304 3.580303 3.128082 0.000000 11 H 2.837601 3.578096 4.333629 4.773473 2.514923 12 H 1.081401 3.097824 3.859021 3.848043 3.795610 13 H 3.766965 5.124693 5.680085 5.395036 3.100888 14 H 4.667736 5.678155 5.126399 4.007261 1.807698 15 H 2.810181 3.859020 3.097835 1.804442 2.962048 16 H 1.080088 2.479671 4.289309 5.169195 4.772552 11 12 13 14 15 11 H 0.000000 12 H 2.964297 0.000000 13 H 1.807698 3.374283 0.000000 14 H 3.100891 4.126219 2.524031 0.000000 15 H 3.793970 2.234678 4.124350 3.371851 0.000000 16 H 3.127002 1.804433 4.006567 5.394323 3.848052 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): 4.0773413 2.0942296 1.5619056 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 133.7414705427 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000389 -0.000001 -0.000043 Rot= 1.000000 -0.000001 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) = 0.716346359463E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-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=1.53D-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 0.000227662 0.000022263 0.000067005 2 6 0.000229867 -0.000022146 0.000070276 3 6 0.000101339 0.000026639 -0.000091775 4 6 -0.000315015 -0.000300015 0.000030088 5 6 -0.000316442 0.000297489 0.000030586 6 6 0.000102680 -0.000024352 -0.000089945 7 1 0.000020289 -0.000003800 0.000028658 8 1 0.000019999 0.000004575 0.000030905 9 1 0.000007968 0.000001677 -0.000005261 10 1 -0.000321977 0.000196649 0.000339475 11 1 -0.000320747 -0.000199918 0.000339927 12 1 0.000008399 0.000003135 -0.000029177 13 1 0.000270296 -0.000203315 -0.000341733 14 1 0.000268980 0.000206122 -0.000342082 15 1 0.000008812 -0.000003530 -0.000031345 16 1 0.000007892 -0.000001473 -0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342082 RMS 0.000177791 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 = 0.000001010 at pt 95 Maximum DWI gradient std dev = 0.620473173 at pt 96 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 10.18946 # 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 1.490867 0.739922 -0.227098 2 6 0 1.497365 -0.728351 -0.226684 3 6 0 0.832737 -1.502210 0.635199 4 6 0 -2.212886 -0.672149 -0.423536 5 6 0 -2.218083 0.655245 -0.423171 6 6 0 0.821349 1.508361 0.635846 7 1 0 2.100325 1.193106 -1.015188 8 1 0 2.112496 -1.176559 -1.013218 9 1 0 0.865383 -2.581411 0.605370 10 1 0 -1.475078 -1.262743 -0.953441 11 1 0 -1.484912 1.251892 -0.952733 12 1 0 0.201789 1.117965 1.431595 13 1 0 -2.949384 1.250567 0.107083 14 1 0 -2.939503 -1.273476 0.106387 15 1 0 0.207957 -1.116868 1.429340 16 1 0 0.844427 2.587792 0.605395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 C 2.490752 1.335451 0.000000 4 C 3.968667 3.715894 3.329526 0.000000 5 C 3.715094 3.969572 3.883589 1.327404 0.000000 6 C 1.335450 2.490750 3.010593 3.883748 3.329786 7 H 1.094487 2.162705 3.405185 4.736351 4.391859 8 H 2.162707 1.094491 2.112133 4.394437 4.738942 9 H 3.480731 2.127334 1.080107 3.765590 4.587113 10 H 3.651721 3.106311 2.811962 1.083495 2.124128 11 H 3.105466 3.652737 3.934222 2.124130 1.083496 12 H 2.134456 2.799516 2.810278 3.532234 3.083837 13 H 4.481994 4.878637 4.707561 2.126223 1.081841 14 H 4.877823 4.482621 3.815987 1.081843 2.126227 15 H 2.799520 2.134464 1.081434 3.080813 3.529569 16 H 2.127335 3.480731 4.090127 4.586184 3.764526 6 7 8 9 10 6 C 0.000000 7 H 2.112126 0.000000 8 H 3.405182 2.369697 0.000000 9 H 4.090123 4.289321 2.479663 0.000000 10 H 3.934263 4.338031 3.589106 3.105887 0.000000 11 H 2.812152 3.586263 4.340780 4.758759 2.514655 12 H 1.081425 3.097876 3.859113 3.848167 3.764048 13 H 3.816344 5.173235 5.724390 5.429991 3.100810 14 H 4.707754 5.722047 5.175480 4.054237 1.807731 15 H 2.810286 3.859113 3.097889 1.804445 2.920879 16 H 1.080107 2.479661 4.289317 5.169246 4.757804 11 12 13 14 15 11 H 0.000000 12 H 2.923683 0.000000 13 H 1.807731 3.420791 0.000000 14 H 3.100814 4.164479 2.524062 0.000000 15 H 3.761795 2.234843 4.161961 3.417783 0.000000 16 H 3.104547 1.804434 4.053331 5.429229 3.848179 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): 4.0890024 2.0694487 1.5463996 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 133.6039624441 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000392 -0.000001 -0.000047 Rot= 1.000000 -0.000001 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) = 0.715724602037E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-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=1.52D-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 0.000211006 0.000018946 0.000060190 2 6 0.000213692 -0.000019332 0.000064276 3 6 0.000105073 0.000023341 -0.000076689 4 6 -0.000304481 -0.000277852 0.000020546 5 6 -0.000305240 0.000275384 0.000021262 6 6 0.000106597 -0.000020674 -0.000074488 7 1 0.000018531 -0.000003109 0.000024358 8 1 0.000018182 0.000004013 0.000027131 9 1 0.000008311 0.000001478 -0.000004342 10 1 -0.000315097 0.000181336 0.000297803 11 1 -0.000314216 -0.000184856 0.000298491 12 1 0.000008920 0.000002514 -0.000024029 13 1 0.000266042 -0.000188212 -0.000301246 14 1 0.000265056 0.000191273 -0.000301812 15 1 0.000009418 -0.000003002 -0.000026677 16 1 0.000008207 -0.000001248 -0.000004774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315097 RMS 0.000165498 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 = 0.630411776 at pt 104 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.45052 # 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 1.502431 0.739972 -0.224849 2 6 0 1.509138 -0.728312 -0.224253 3 6 0 0.838089 -1.502190 0.632603 4 6 0 -2.229171 -0.672211 -0.423197 5 6 0 -2.234318 0.655171 -0.422753 6 6 0 0.826824 1.508394 0.633330 7 1 0 2.117277 1.193170 -1.008749 8 1 0 2.130262 -1.176500 -1.006088 9 1 0 0.871149 -2.581406 0.603103 10 1 0 -1.468759 -1.262624 -0.920334 11 1 0 -1.478490 1.251798 -0.919469 12 1 0 0.202087 1.118062 1.425078 13 1 0 -2.988446 1.250424 0.074426 14 1 0 -2.978661 -1.273632 0.073580 15 1 0 0.207517 -1.116943 1.422227 16 1 0 0.850007 2.587843 0.602935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 C 2.490755 1.335438 0.000000 4 C 3.994804 3.744020 3.348382 0.000000 5 C 3.742947 3.995859 3.899701 1.327392 0.000000 6 C 1.335436 2.490754 3.010605 3.900051 3.348714 7 H 1.094496 2.162720 3.405190 4.765935 4.423711 8 H 2.162723 1.094502 2.112130 4.427045 4.769157 9 H 3.480743 2.127323 1.080125 3.782896 4.601275 10 H 3.649939 3.104495 2.791156 1.083495 2.124054 11 H 3.103281 3.651038 3.919172 2.124057 1.083497 12 H 2.134503 2.799601 2.810380 3.540087 3.092704 13 H 4.529691 4.922689 4.746664 2.126183 1.081768 14 H 4.921773 4.530609 3.864237 1.081771 2.126188 15 H 2.799606 2.134513 1.081454 3.088823 3.536509 16 H 2.127325 3.480743 4.090158 4.600244 3.781576 6 7 8 9 10 6 C 0.000000 7 H 2.112122 0.000000 8 H 3.405187 2.369706 0.000000 9 H 4.090152 4.289326 2.479642 0.000000 10 H 3.919453 4.347228 3.601072 3.087915 0.000000 11 H 2.791325 3.597353 4.350543 4.746839 2.514441 12 H 1.081443 3.097919 3.859202 3.848292 3.736355 13 H 3.864609 5.219670 5.767031 5.464330 3.100711 14 H 4.747073 5.764125 5.222663 4.100208 1.807703 15 H 2.810390 3.859203 3.097937 1.804446 2.884219 16 H 1.080126 2.479639 4.289322 5.169292 4.745853 11 12 13 14 15 11 H 0.000000 12 H 2.887754 0.000000 13 H 1.807704 3.467172 0.000000 14 H 3.100719 4.202845 2.524076 0.000000 15 H 3.733241 2.235013 4.199426 3.463399 0.000000 16 H 3.086200 1.804432 4.098992 5.463507 3.848308 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): 4.0998195 2.0437765 1.5305011 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 133.4558203458 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000395 -0.000001 -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) = 0.715155873575E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=2.87D-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=9.12D-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=1.51D-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 0.000192932 0.000014986 0.000051936 2 6 0.000196295 -0.000015965 0.000057106 3 6 0.000107137 0.000019460 -0.000060448 4 6 -0.000291006 -0.000250897 0.000010571 5 6 -0.000290859 0.000248477 0.000011592 6 6 0.000108968 -0.000016326 -0.000057746 7 1 0.000016900 -0.000002321 0.000019485 8 1 0.000016516 0.000003384 0.000022924 9 1 0.000008571 0.000001257 -0.000003324 10 1 -0.000298364 0.000163009 0.000254079 11 1 -0.000297961 -0.000166838 0.000255072 12 1 0.000009038 0.000001846 -0.000018510 13 1 0.000252167 -0.000169581 -0.000258122 14 1 0.000251642 0.000172949 -0.000258972 15 1 0.000009599 -0.000002444 -0.000021768 16 1 0.000008426 -0.000000996 -0.000003873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298364 RMS 0.000150773 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 = 0.617732404 at pt 114 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.71159 # 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 1.513901 0.740021 -0.222700 2 6 0 1.520904 -0.728273 -0.221842 3 6 0 0.844169 -1.502159 0.630503 4 6 0 -2.246177 -0.672280 -0.423332 5 6 0 -2.251244 0.655092 -0.422764 6 6 0 0.833078 1.508429 0.631338 7 1 0 2.133240 1.193230 -1.003062 8 1 0 2.147379 -1.176450 -0.999417 9 1 0 0.877647 -2.581389 0.601334 10 1 0 -1.465763 -1.262551 -0.888596 11 1 0 -1.475337 1.251707 -0.887482 12 1 0 0.204081 1.118169 1.419756 13 1 0 -3.025574 1.250284 0.042243 14 1 0 -3.015939 -1.273773 0.041161 15 1 0 0.208462 -1.117002 1.416062 16 1 0 0.856241 2.587895 0.600886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 C 2.490756 1.335425 0.000000 4 C 4.021571 3.772881 3.368903 0.000000 5 C 3.771413 4.022831 3.917229 1.327382 0.000000 6 C 1.335422 2.490754 3.010608 3.917861 3.369326 7 H 1.094506 2.162738 3.405195 4.795363 4.455338 8 H 2.162740 1.094512 2.112127 4.459753 4.799475 9 H 3.480750 2.127307 1.080143 3.801699 4.616659 10 H 3.651316 3.106476 2.775042 1.083483 2.123990 11 H 3.104722 3.652514 3.907450 2.123996 1.083488 12 H 2.134546 2.799681 2.810472 3.550556 3.104503 13 H 4.575740 4.965369 4.785071 2.126140 1.081699 14 H 4.964317 4.577083 3.911511 1.081703 2.126148 15 H 2.799687 2.134558 1.081467 3.099420 3.545667 16 H 2.127310 3.480751 4.090179 4.615492 3.800007 6 7 8 9 10 6 C 0.000000 7 H 2.112117 0.000000 8 H 3.405191 2.369725 0.000000 9 H 4.090171 4.289330 2.479612 0.000000 10 H 3.908094 4.358530 3.615866 3.074214 0.000000 11 H 2.775157 3.610900 4.362631 4.737693 2.514277 12 H 1.081453 3.097956 3.859285 3.848407 3.712775 13 H 3.911888 5.263960 5.808058 5.498130 3.100615 14 H 4.785801 5.804356 5.268029 4.145319 1.807656 15 H 2.810484 3.859287 3.097978 1.804444 2.852308 16 H 1.080144 2.479610 4.289324 5.169328 4.736686 11 12 13 14 15 11 H 0.000000 12 H 2.856855 0.000000 13 H 1.807658 3.513640 0.000000 14 H 3.100627 4.241514 2.524076 0.000000 15 H 3.708406 2.235179 4.236793 3.508803 0.000000 16 H 3.071953 1.804426 4.143643 5.497232 3.848427 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): 4.1096330 2.0173352 1.5142849 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 133.2970974419 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000394 -0.000001 -0.000052 Rot= 1.000000 0.000000 0.000252 -0.000001 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) = 0.714641424604E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.87D-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=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000173481 0.000010873 0.000042776 2 6 0.000177855 -0.000012579 0.000049474 3 6 0.000106232 0.000015568 -0.000045121 4 6 -0.000273414 -0.000224855 0.000001841 5 6 -0.000272071 0.000222470 0.000003292 6 6 0.000108586 -0.000011834 -0.000041692 7 1 0.000015298 -0.000001530 0.000014526 8 1 0.000014918 0.000002800 0.000018857 9 1 0.000008622 0.000001044 -0.000002322 10 1 -0.000278329 0.000145413 0.000214497 11 1 -0.000278552 -0.000149727 0.000215890 12 1 0.000008787 0.000001205 -0.000013166 13 1 0.000235351 -0.000151351 -0.000218674 14 1 0.000235436 0.000155193 -0.000219904 15 1 0.000009379 -0.000001948 -0.000017243 16 1 0.000008421 -0.000000741 -0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278552 RMS 0.000136124 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 = 0.000000646 at pt 127 Maximum DWI gradient std dev = 0.585777702 at pt 128 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 10.97269 # 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 1.525162 0.740070 -0.220716 2 6 0 1.532602 -0.728234 -0.219467 3 6 0 0.850904 -1.502114 0.628897 4 6 0 -2.263774 -0.672359 -0.423931 5 6 0 -2.268716 0.655005 -0.423165 6 6 0 0.840073 1.508468 0.629893 7 1 0 2.147995 1.193284 -0.998301 8 1 0 2.163845 -1.176411 -0.993193 9 1 0 0.884850 -2.581358 0.600108 10 1 0 -1.465603 -1.262527 -0.858145 11 1 0 -1.474931 1.251609 -0.856641 12 1 0 0.207825 1.118290 1.415752 13 1 0 -3.060974 1.250150 0.010522 14 1 0 -3.051576 -1.273898 0.009066 15 1 0 0.210651 -1.117040 1.410807 16 1 0 0.863057 2.587949 0.599239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490754 1.335412 0.000000 4 C 4.048739 3.802288 3.390894 0.000000 5 C 3.800229 4.050292 3.935992 1.327373 0.000000 6 C 1.335409 2.490752 3.010602 3.937056 3.391445 7 H 1.094514 2.162758 3.405200 4.824337 4.486409 8 H 2.162761 1.094523 2.112125 4.492431 4.829763 9 H 3.480752 2.127288 1.080161 3.821879 4.633153 10 H 3.655323 3.111690 2.763133 1.083474 2.123941 11 H 3.109120 3.656641 3.898631 2.123950 1.083482 12 H 2.134585 2.799755 2.810553 3.563657 3.119216 13 H 4.620206 5.006779 4.822876 2.126103 1.081644 14 H 5.005537 4.622193 3.957982 1.081651 2.126114 15 H 2.799762 2.134601 1.081475 3.112359 3.556805 16 H 2.127291 3.480754 4.090189 4.631798 3.819632 6 7 8 9 10 6 C 0.000000 7 H 2.112112 0.000000 8 H 3.405195 2.369753 0.000000 9 H 4.090179 4.289331 2.479578 0.000000 10 H 3.899848 4.371355 3.632980 3.064383 0.000000 11 H 2.763150 3.626164 4.376599 4.730995 2.514154 12 H 1.081457 3.097989 3.859362 3.848510 3.693136 13 H 3.958348 5.306064 5.847595 5.531508 3.100538 14 H 4.824098 5.842715 5.311745 4.189776 1.807621 15 H 2.810568 3.859366 3.098016 1.804440 2.824736 16 H 1.080161 2.479575 4.289324 5.169353 4.729989 11 12 13 14 15 11 H 0.000000 12 H 2.830761 0.000000 13 H 1.807625 3.560493 0.000000 14 H 3.100556 4.280774 2.524066 0.000000 15 H 3.686869 2.235337 4.274098 3.554097 0.000000 16 H 3.061303 1.804417 4.187400 5.530509 3.848536 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): 4.1183962 1.9903987 1.4978940 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 133.1294851394 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000390 -0.000001 -0.000051 Rot= 1.000000 0.000001 0.000228 -0.000001 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) = 0.714180271512E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=2.87D-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=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-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 0.000152901 0.000007001 0.000033213 2 6 0.000158871 -0.000009621 0.000042152 3 6 0.000102082 0.000012151 -0.000032029 4 6 -0.000252022 -0.000203733 -0.000004815 5 6 -0.000249008 0.000201341 -0.000002740 6 6 0.000105320 -0.000007604 -0.000027500 7 1 0.000013602 -0.000000814 0.000009823 8 1 0.000013307 0.000002353 0.000015405 9 1 0.000008434 0.000000865 -0.000001398 10 1 -0.000260596 0.000131039 0.000182164 11 1 -0.000261696 -0.000136212 0.000184125 12 1 0.000008331 0.000000653 -0.000008325 13 1 0.000221263 -0.000136266 -0.000186224 14 1 0.000222193 0.000140937 -0.000187984 15 1 0.000008877 -0.000001570 -0.000013536 16 1 0.000008141 -0.000000519 -0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261696 RMS 0.000123320 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 = 0.000000493 at pt 155 Maximum DWI gradient std dev = 0.625984132 at pt 136 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.23385 # 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 1.536073 0.740117 -0.218981 2 6 0 1.544193 -0.728194 -0.217124 3 6 0 0.858178 -1.502053 0.627755 4 6 0 -2.281811 -0.672451 -0.424967 5 6 0 -2.286550 0.654906 -0.423884 6 6 0 0.847759 1.508517 0.629000 7 1 0 2.161253 1.193324 -0.994696 8 1 0 2.179768 -1.176383 -0.987303 9 1 0 0.892721 -2.581308 0.599463 10 1 0 -1.467745 -1.262560 -0.828679 11 1 0 -1.476672 1.251483 -0.826546 12 1 0 0.213418 1.118435 1.413215 13 1 0 -3.094845 1.250029 -0.020937 14 1 0 -3.085833 -1.274006 -0.022995 15 1 0 0.213809 -1.117051 1.406318 16 1 0 0.870334 2.588012 0.597938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490750 1.335401 0.000000 4 C 4.076030 3.832051 3.414087 0.000000 5 C 3.829059 4.078028 3.955721 1.327366 0.000000 6 C 1.335397 2.490747 3.010588 3.957483 3.414836 7 H 1.094523 2.162780 3.405204 4.852477 4.516490 8 H 2.162784 1.094534 2.112125 4.525026 4.859944 9 H 3.480750 2.127266 1.080177 3.843286 4.650601 10 H 3.661335 3.119506 2.754718 1.083474 2.123906 11 H 3.115649 3.662806 3.892105 2.123920 1.083487 12 H 2.134621 2.799822 2.810626 3.579435 3.136819 13 H 4.663114 5.047032 4.860159 2.126074 1.081609 14 H 5.045505 4.666127 4.003836 1.081619 2.126092 15 H 2.799832 2.134641 1.081479 3.127202 3.569491 16 H 2.127271 3.480752 4.090192 4.648976 3.840174 6 7 8 9 10 6 C 0.000000 7 H 2.112109 0.000000 8 H 3.405197 2.369791 0.000000 9 H 4.090178 4.289332 2.479542 0.000000 10 H 3.894259 4.385038 3.651978 3.057857 0.000000 11 H 2.754571 3.642274 4.392031 4.726290 2.514060 12 H 1.081456 3.098017 3.859431 3.848602 3.677164 13 H 4.004168 5.345839 5.885820 5.564595 3.100484 14 H 4.862167 5.879102 5.354061 4.233838 1.807613 15 H 2.810645 3.859436 3.098053 1.804434 2.800715 16 H 1.080178 2.479539 4.289321 5.169369 4.725332 11 12 13 14 15 11 H 0.000000 12 H 2.809028 0.000000 13 H 1.807620 3.608145 0.000000 14 H 3.100514 4.321056 2.524051 0.000000 15 H 3.667883 2.235497 4.311301 3.599334 0.000000 16 H 3.053507 1.804404 4.230349 5.563452 3.848636 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): 4.1261231 1.9632755 1.4814843 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 132.9553131636 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:\Third Year\Computational Laboratory\mhardstex1_ts_method3irc_attempt1.chk" B after Tr= -0.000383 -0.000001 -0.000048 Rot= 1.000000 0.000002 0.000207 -0.000001 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) = 0.713770514426E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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=2.01D-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=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-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 0.000131470 0.000003510 0.000023411 2 6 0.000140061 -0.000007305 0.000035800 3 6 0.000095029 0.000009493 -0.000021657 4 6 -0.000228102 -0.000189114 -0.000009401 5 6 -0.000222501 0.000186630 -0.000006388 6 6 0.000099773 -0.000003804 -0.000015411 7 1 0.000011676 -0.000000233 0.000005504 8 1 0.000011660 0.000002131 0.000012900 9 1 0.000008041 0.000000767 -0.000000539 10 1 -0.000248147 0.000120688 0.000157249 11 1 -0.000250626 -0.000127442 0.000160082 12 1 0.000007896 0.000000230 -0.000004078 13 1 0.000212860 -0.000125313 -0.000161088 14 1 0.000215101 0.000131491 -0.000163659 15 1 0.000008217 -0.000001366 -0.000010915 16 1 0.000007590 -0.000000361 -0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250626 RMS 0.000113153 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 = 0.623174577 at pt 156 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 11.49504 # 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 -11.49504 2 -0.04144 -11.23385 3 -0.04140 -10.97269 4 -0.04135 -10.71159 5 -0.04129 -10.45052 6 -0.04123 -10.18946 7 -0.04116 -9.92836 8 -0.04109 -9.66718 9 -0.04102 -9.40596 10 -0.04094 -9.14472 11 -0.04086 -8.88349 12 -0.04078 -8.62230 13 -0.04069 -8.36116 14 -0.04060 -8.10002 15 -0.04049 -7.83887 16 -0.04037 -7.57768 17 -0.04024 -7.31644 18 -0.04008 -7.05518 19 -0.03989 -6.79389 20 -0.03967 -6.53259 21 -0.03941 -6.27127 22 -0.03910 -6.00995 23 -0.03874 -5.74863 24 -0.03832 -5.48730 25 -0.03783 -5.22598 26 -0.03725 -4.96466 27 -0.03657 -4.70333 28 -0.03578 -4.44201 29 -0.03487 -4.18069 30 -0.03382 -3.91936 31 -0.03261 -3.65802 32 -0.03123 -3.39669 33 -0.02966 -3.13535 34 -0.02789 -2.87401 35 -0.02590 -2.61267 36 -0.02369 -2.35133 37 -0.02125 -2.08999 38 -0.01858 -1.82867 39 -0.01570 -1.56736 40 -0.01264 -1.30607 41 -0.00946 -1.04481 42 -0.00628 -0.78357 43 -0.00332 -0.52236 44 -0.00099 -0.26117 45 0.00000 0.00000 46 -0.00131 0.26131 47 -0.00556 0.52261 48 -0.01248 0.78391 49 -0.02126 1.04520 50 -0.03114 1.30649 51 -0.04158 1.56779 52 -0.05222 1.82909 53 -0.06274 2.09039 54 -0.07290 2.35171 55 -0.08244 2.61302 56 -0.09109 2.87434 57 -0.09859 3.13564 58 -0.10461 3.39690 59 -0.10886 3.65787 60 -0.11120 3.91580 61 -0.11226 4.16620 62 -0.11300 4.42686 63 -0.11358 4.68816 64 -0.11401 4.94951 65 -0.11432 5.21086 66 -0.11452 5.47222 67 -0.11462 5.73361 -------------------------------------------------------------------------- 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 1.536073 0.740117 -0.218981 2 6 0 1.544193 -0.728194 -0.217124 3 6 0 0.858178 -1.502053 0.627755 4 6 0 -2.281811 -0.672451 -0.424967 5 6 0 -2.286550 0.654906 -0.423884 6 6 0 0.847759 1.508517 0.629000 7 1 0 2.161253 1.193324 -0.994696 8 1 0 2.179768 -1.176383 -0.987303 9 1 0 0.892721 -2.581308 0.599463 10 1 0 -1.467745 -1.262560 -0.828679 11 1 0 -1.476672 1.251483 -0.826546 12 1 0 0.213418 1.118435 1.413215 13 1 0 -3.094845 1.250029 -0.020937 14 1 0 -3.085833 -1.274006 -0.022995 15 1 0 0.213809 -1.117051 1.406318 16 1 0 0.870334 2.588012 0.597938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490750 1.335401 0.000000 4 C 4.076030 3.832051 3.414087 0.000000 5 C 3.829059 4.078028 3.955721 1.327366 0.000000 6 C 1.335397 2.490747 3.010588 3.957483 3.414836 7 H 1.094523 2.162780 3.405204 4.852477 4.516490 8 H 2.162784 1.094534 2.112125 4.525026 4.859944 9 H 3.480750 2.127266 1.080177 3.843286 4.650601 10 H 3.661335 3.119506 2.754718 1.083474 2.123906 11 H 3.115649 3.662806 3.892105 2.123920 1.083487 12 H 2.134621 2.799822 2.810626 3.579435 3.136819 13 H 4.663114 5.047032 4.860159 2.126074 1.081609 14 H 5.045505 4.666127 4.003836 1.081619 2.126092 15 H 2.799832 2.134641 1.081479 3.127202 3.569491 16 H 2.127271 3.480752 4.090192 4.648976 3.840174 6 7 8 9 10 6 C 0.000000 7 H 2.112109 0.000000 8 H 3.405197 2.369791 0.000000 9 H 4.090178 4.289332 2.479542 0.000000 10 H 3.894259 4.385038 3.651978 3.057857 0.000000 11 H 2.754571 3.642274 4.392031 4.726290 2.514060 12 H 1.081456 3.098017 3.859431 3.848602 3.677164 13 H 4.004168 5.345839 5.885820 5.564595 3.100484 14 H 4.862167 5.879102 5.354061 4.233838 1.807613 15 H 2.810645 3.859436 3.098053 1.804434 2.800715 16 H 1.080178 2.479539 4.289321 5.169369 4.725332 11 12 13 14 15 11 H 0.000000 12 H 2.809028 0.000000 13 H 1.807620 3.608145 0.000000 14 H 3.100514 4.321056 2.524051 0.000000 15 H 3.667883 2.235497 4.311301 3.599334 0.000000 16 H 3.053507 1.804404 4.230349 5.563452 3.848636 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): 4.1261231 1.9632755 1.4814843 ********************************************************************** 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 -0.45566 -0.43937 -0.43823 -0.43669 Alpha occ. eigenvalues -- -0.38746 -0.35090 Alpha virt. eigenvalues -- 0.01105 0.04683 0.07397 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 4.114569 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288722 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862936 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852584 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845176 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859896 0.000000 0.000000 0.000000 14 H 0.000000 0.859888 0.000000 0.000000 15 H 0.000000 0.000000 0.845131 0.000000 16 H 0.000000 0.000000 0.000000 0.852586 Mulliken charges: 1 1 C -0.114569 2 C -0.114564 3 C -0.324437 4 C -0.288722 5 C -0.288636 6 C -0.324396 7 H 0.137061 8 H 0.137064 9 H 0.147416 10 H 0.148232 11 H 0.148227 12 H 0.154824 13 H 0.140104 14 H 0.140112 15 H 0.154869 16 H 0.147414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022492 2 C 0.022500 3 C -0.022151 4 C -0.000378 5 C -0.000305 6 C -0.022159 APT charges: 1 1 C -0.114569 2 C -0.114564 3 C -0.324437 4 C -0.288722 5 C -0.288636 6 C -0.324396 7 H 0.137061 8 H 0.137064 9 H 0.147416 10 H 0.148232 11 H 0.148227 12 H 0.154824 13 H 0.140104 14 H 0.140112 15 H 0.154869 16 H 0.147414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022492 2 C 0.022500 3 C -0.022151 4 C -0.000378 5 C -0.000305 6 C -0.022159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0864 Y= 0.0005 Z= -0.0383 Tot= 0.0945 N-N= 1.329553131636D+02 E-N=-2.239620374650D+02 KE=-2.079447159268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.027 -0.104 52.735 -15.607 -0.039 24.005 This type of calculation cannot be archived. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 19:16:28 2018.