Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6536. 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 29-Oct-2015 ****************************************** %oldchk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk Copying data from "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" to current chk file "\\icnas2.cc .ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk". Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- guess_irc --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26527 1.4149 0. H 1.26406 1.81475 0. C -0.26527 0.97484 1.20616 H 0.1876 1.30213 2.12569 H -1.32456 0.81147 1.2782 C -0.26527 0.97484 -1.20616 H -1.32456 0.81147 -1.2782 H 0.1876 1.30213 -2.12569 C -0.26527 -1.4149 0. H -1.26406 -1.81475 0. C 0.26527 -0.97484 1.20616 H -0.1876 -1.30213 2.12569 H 1.32456 -0.81147 1.2782 C 0.26527 -0.97484 -1.20616 H 1.32456 -0.81147 -1.2782 H -0.1876 -1.30213 -2.12569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389226 2.121115 0.000000 4 H 2.130094 2.437230 1.075983 0.000000 5 H 2.127319 3.056360 1.074235 1.801561 0.000000 6 C 1.389226 2.121115 2.412327 3.378380 2.705711 7 H 2.127319 3.056360 2.705711 3.756844 2.556407 8 H 2.130094 2.437230 3.378380 4.251378 3.756844 9 C 2.879094 3.573441 2.676875 3.479349 2.777160 10 H 3.573441 4.423201 3.199100 4.042381 2.921393 11 C 2.676875 3.199100 2.020573 2.456857 2.392418 12 H 3.479349 4.042381 2.456857 2.631150 2.545235 13 H 2.777160 2.921393 2.392418 2.545235 3.106737 14 C 2.676875 3.199100 3.146750 4.036318 3.448268 15 H 2.777160 2.921393 3.448268 4.164910 4.023311 16 H 3.479349 4.042381 4.036318 4.999717 4.164910 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075983 1.801561 0.000000 9 C 2.676875 2.777160 3.479349 0.000000 10 H 3.199100 2.921393 4.042381 1.075856 0.000000 11 C 3.146750 3.448268 4.036318 1.389226 2.121115 12 H 4.036318 4.164910 4.999717 2.130094 2.437230 13 H 3.448268 4.023311 4.164910 2.127319 3.056360 14 C 2.020573 2.392418 2.456857 1.389226 2.121115 15 H 2.392418 3.106737 2.545235 2.127319 3.056360 16 H 2.456857 2.545235 2.631150 2.130094 2.437230 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074235 1.801561 0.000000 14 C 2.412327 3.378380 2.705711 0.000000 15 H 2.705711 3.756844 2.556407 1.074235 0.000000 16 H 3.378380 4.251378 3.756844 1.075983 1.801561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5906978 4.0336405 2.4716399 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605397395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322357 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63084 -0.60686 Alpha occ. eigenvalues -- -0.57226 -0.52888 -0.50790 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20672 0.28000 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32784 0.33099 0.34104 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41874 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98261 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12118 1.14691 1.20031 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29571 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38371 1.40633 1.41959 1.43376 Alpha virt. eigenvalues -- 1.45975 1.48841 1.61263 1.62760 1.67694 Alpha virt. eigenvalues -- 1.77712 1.95833 2.00068 2.28261 2.30792 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303625 0.407699 0.438462 -0.044491 -0.049722 0.438462 2 H 0.407699 0.468801 -0.042402 -0.002380 0.002275 -0.042402 3 C 0.438462 -0.042402 5.373157 0.387645 0.397071 -0.112849 4 H -0.044491 -0.002380 0.387645 0.471756 -0.024065 0.003387 5 H -0.049722 0.002275 0.397071 -0.024065 0.474374 0.000555 6 C 0.438462 -0.042402 -0.112849 0.003387 0.000555 5.373157 7 H -0.049722 0.002275 0.000555 -0.000042 0.001855 0.397071 8 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387645 9 C -0.052662 0.000010 -0.055790 0.001083 -0.006376 -0.055790 10 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055790 0.000217 0.093329 -0.010568 -0.020986 -0.018475 12 H 0.001083 -0.000016 -0.010568 -0.000292 -0.000564 0.000187 13 H -0.006376 0.000399 -0.020986 -0.000564 0.000958 0.000460 14 C -0.055790 0.000217 -0.018475 0.000187 0.000460 0.093329 15 H -0.006376 0.000399 0.000460 -0.000011 -0.000005 -0.020986 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049722 -0.044491 -0.052662 0.000010 -0.055790 0.001083 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003387 -0.055790 0.000217 0.093329 -0.010568 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010568 -0.000292 5 H 0.001855 -0.000042 -0.006376 0.000399 -0.020986 -0.000564 6 C 0.397071 0.387645 -0.055790 0.000217 -0.018475 0.000187 7 H 0.474374 -0.024065 -0.006376 0.000399 0.000460 -0.000011 8 H -0.024065 0.471756 0.001083 -0.000016 0.000187 0.000000 9 C -0.006376 0.001083 5.303625 0.407699 0.438462 -0.044491 10 H 0.000399 -0.000016 0.407699 0.468801 -0.042402 -0.002380 11 C 0.000460 0.000187 0.438462 -0.042402 5.373157 0.387645 12 H -0.000011 0.000000 -0.044491 -0.002380 0.387645 0.471756 13 H -0.000005 -0.000011 -0.049722 0.002275 0.397071 -0.024065 14 C -0.020986 -0.010568 0.438462 -0.042402 -0.112849 0.003387 15 H 0.000958 -0.000564 -0.049722 0.002275 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044491 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006376 -0.055790 -0.006376 0.001083 2 H 0.000399 0.000217 0.000399 -0.000016 3 C -0.020986 -0.018475 0.000460 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000958 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093329 -0.020986 -0.010568 7 H -0.000005 -0.020986 0.000958 -0.000564 8 H -0.000011 -0.010568 -0.000564 -0.000292 9 C -0.049722 0.438462 -0.049722 -0.044491 10 H 0.002275 -0.042402 0.002275 -0.002380 11 C 0.397071 -0.112849 0.000555 0.003387 12 H -0.024065 0.003387 -0.000042 -0.000062 13 H 0.474374 0.000555 0.001855 -0.000042 14 C 0.000555 5.373157 0.397071 0.387645 15 H 0.001855 0.397071 0.474374 -0.024065 16 H -0.000042 0.387645 -0.024065 0.471756 Mulliken charges: 1 1 C -0.225006 2 H 0.207299 3 C -0.433401 4 H 0.218433 5 H 0.223822 6 C -0.433401 7 H 0.223822 8 H 0.218433 9 C -0.225006 10 H 0.207299 11 C -0.433401 12 H 0.218433 13 H 0.223822 14 C -0.433401 15 H 0.223822 16 H 0.218433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017706 3 C 0.008853 6 C 0.008853 9 C -0.017706 11 C 0.008853 14 C 0.008853 APT charges: 1 1 C -0.373465 2 H 0.467212 3 C -0.980157 4 H 0.531791 5 H 0.401493 6 C -0.980157 7 H 0.401493 8 H 0.531791 9 C -0.373465 10 H 0.467212 11 C -0.980157 12 H 0.531791 13 H 0.401493 14 C -0.980157 15 H 0.401493 16 H 0.531791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093747 3 C -0.046874 6 C -0.046874 9 C 0.093747 11 C -0.046874 14 C -0.046874 Electronic spatial extent (au): = 569.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9102 YY= -44.3463 ZZ= -35.6410 XY= 2.0892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0557 YY= -5.3805 ZZ= 3.3248 XY= 2.0892 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6086 YYYY= -404.2000 ZZZZ= -308.2203 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6547 XXZZ= -68.8921 YYZZ= -111.4248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4020 N-N= 2.317605397395D+02 E-N=-1.001861983850D+03 KE= 2.312271415939D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.756 7.232 63.992 0.000 0.000 69.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063848 -0.000047512 0.000000000 2 1 -0.000009064 0.000030066 0.000000000 3 6 0.000014693 -0.000020721 0.000021399 4 1 -0.000021511 0.000022510 0.000007811 5 1 -0.000002925 0.000001160 0.000001932 6 6 0.000014693 -0.000020721 -0.000021399 7 1 -0.000002925 0.000001160 -0.000001932 8 1 -0.000021511 0.000022510 -0.000007811 9 6 -0.000063848 0.000047512 0.000000000 10 1 0.000009064 -0.000030066 0.000000000 11 6 -0.000014693 0.000020721 0.000021399 12 1 0.000021511 -0.000022510 0.000007811 13 1 0.000002925 -0.000001160 0.000001932 14 6 -0.000014693 0.000020721 -0.000021399 15 1 0.000002925 -0.000001160 -0.000001932 16 1 0.000021511 -0.000022510 -0.000007811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063848 RMS 0.000021999 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265269 1.414895 -0.006942 2 1 0 1.264058 1.814755 -0.002885 3 6 0 -0.261847 0.952088 1.209647 4 1 0 0.185431 1.302221 2.124578 5 1 0 -1.327451 0.821974 1.280606 6 6 0 -0.268690 0.997590 -1.202680 7 1 0 -1.321674 0.800971 -1.275801 8 1 0 0.189776 1.302040 -2.126800 9 6 0 -0.265269 -1.414895 -0.006942 10 1 0 -1.264058 -1.814755 -0.002885 11 6 0 0.261847 -0.952088 1.209647 12 1 0 -0.185431 -1.302221 2.124578 13 1 0 1.327451 -0.821974 1.280606 14 6 0 0.268690 -0.997590 -1.202680 15 1 0 1.321674 -0.800971 -1.275801 16 1 0 -0.189776 -1.302040 -2.126800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.404326 2.131388 0.000000 4 H 2.135988 2.439718 1.076916 0.000000 5 H 2.132157 3.057594 1.075860 1.797703 0.000000 6 C 1.374425 2.111062 2.412766 3.371894 2.705277 7 H 2.122568 3.055173 2.706201 3.753024 2.556500 8 H 2.124202 2.434743 3.385013 4.251380 3.760699 9 C 2.879094 3.573443 2.661336 3.482704 2.790984 10 H 3.573443 4.423201 3.182779 4.042605 2.933208 11 C 2.661336 3.182779 1.974878 2.434100 2.382897 12 H 3.482704 4.042605 2.434100 2.630714 2.555132 13 H 2.790984 2.933208 2.382897 2.555132 3.122670 14 C 2.692561 3.215517 3.146750 4.045578 3.467735 15 H 2.763342 2.909580 3.429025 4.156566 4.023311 16 H 3.476003 4.042160 4.027179 4.999717 4.173267 6 7 8 9 10 6 C 0.000000 7 H 1.073676 0.000000 8 H 1.075583 1.805478 0.000000 9 C 2.692561 2.763342 3.476003 0.000000 10 H 3.215517 2.909580 4.042160 1.075864 0.000000 11 C 3.146750 3.429025 4.027179 1.404326 2.131388 12 H 4.045578 4.156566 4.999717 2.135988 2.439718 13 H 3.467735 4.023311 4.173267 2.132157 3.057594 14 C 2.066282 2.401964 2.479622 1.374425 2.111062 15 H 2.401964 3.090875 2.535359 2.122568 3.055173 16 H 2.479622 2.535360 2.631594 2.124202 2.434743 11 12 13 14 15 11 C 0.000000 12 H 1.076916 0.000000 13 H 1.075860 1.797703 0.000000 14 C 2.412766 3.371894 2.705277 0.000000 15 H 2.706201 3.753024 2.556500 1.073676 0.000000 16 H 3.385013 4.251380 3.760699 1.075583 1.805478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5906045 4.0328067 2.4713107 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7593529238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620547911 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-12 4.30D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415227 0.000015362 -0.003553498 2 1 -0.000024285 0.000079728 -0.000133599 3 6 0.001670585 -0.012685351 0.002359178 4 1 -0.000187559 0.000017313 -0.000185688 5 1 0.000246431 0.000402151 0.000069334 6 6 -0.002288574 0.012507279 0.001203295 7 1 0.000498029 -0.000486191 0.000158369 8 1 -0.000011471 0.000080903 0.000082609 9 6 -0.000415227 -0.000015362 -0.003553498 10 1 0.000024285 -0.000079728 -0.000133599 11 6 -0.001670585 0.012685351 0.002359178 12 1 0.000187559 -0.000017313 -0.000185689 13 1 -0.000246431 -0.000402151 0.000069334 14 6 0.002288575 -0.012507279 0.001203295 15 1 -0.000498029 0.000486191 0.000158369 16 1 0.000011471 -0.000080903 0.000082609 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685351 RMS 0.003797133 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 = 0.000006105 at pt 1 Maximum DWI gradient std dev = 0.024392351 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 0.31440 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265788 1.414819 -0.013459 2 1 0 1.263657 1.816811 -0.005550 3 6 0 -0.258265 0.929157 1.213538 4 1 0 0.182551 1.302949 2.123277 5 1 0 -1.328498 0.829863 1.282506 6 6 0 -0.272238 1.020319 -1.200031 7 1 0 -1.317422 0.789628 -1.273043 8 1 0 0.190557 1.304788 -2.127755 9 6 0 -0.265788 -1.414819 -0.013459 10 1 0 -1.263657 -1.816811 -0.005550 11 6 0 0.258265 -0.929157 1.213538 12 1 0 -0.182551 -1.302949 2.123277 13 1 0 1.328498 -0.829863 1.282506 14 6 0 0.272238 -1.020319 -1.200031 15 1 0 1.317422 -0.789628 -1.273043 16 1 0 -0.190557 -1.304788 -2.127755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.419866 2.142511 0.000000 4 H 2.141281 2.442284 1.077806 0.000000 5 H 2.136223 3.058174 1.077040 1.792757 0.000000 6 C 1.361270 2.102417 2.415330 3.366169 2.704617 7 H 2.117539 3.053459 2.706356 3.748121 2.555890 8 H 2.118493 2.432584 3.392164 4.251040 3.763372 9 C 2.879136 3.575290 2.645713 3.486103 2.801335 10 H 3.575290 4.426119 3.168174 4.044296 2.944177 11 C 2.645713 3.168174 1.928764 2.411567 2.369963 12 H 3.486103 4.044296 2.411567 2.631350 2.563001 13 H 2.801335 2.944177 2.369963 2.563001 3.132782 14 C 2.708855 3.234039 3.147571 4.055860 3.485473 15 H 2.748103 2.898785 3.408826 4.147505 4.019263 16 H 3.474875 4.045105 4.019867 5.001078 4.181091 6 7 8 9 10 6 C 0.000000 7 H 1.072828 0.000000 8 H 1.075069 1.808294 0.000000 9 C 2.708855 2.748103 3.474875 0.000000 10 H 3.234039 2.898785 4.045105 1.075827 0.000000 11 C 3.147571 3.408826 4.019867 1.419866 2.142511 12 H 4.055860 4.147505 5.001078 2.141281 2.442284 13 H 3.485473 4.019263 4.181091 2.136223 3.058174 14 C 2.112028 2.410033 2.504689 1.361270 2.102417 15 H 2.410033 3.071881 2.527238 2.117539 3.053459 16 H 2.504689 2.527238 2.637258 2.118493 2.432584 11 12 13 14 15 11 C 0.000000 12 H 1.077806 0.000000 13 H 1.077040 1.792757 0.000000 14 C 2.415330 3.366169 2.704617 0.000000 15 H 2.706356 3.748121 2.555890 1.072828 0.000000 16 H 3.392164 4.251040 3.763372 1.075069 1.808294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5881939 4.0305278 2.4694759 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7419208133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000057 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623969874 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 3.72D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708580 0.000012082 -0.005631633 2 1 -0.000038501 0.000168889 -0.000212982 3 6 0.003550872 -0.022869301 0.003822746 4 1 -0.000252167 -0.000089691 -0.000256221 5 1 0.000218891 0.000530508 0.000131478 6 6 -0.004137129 0.022645044 0.001874696 7 1 0.000683168 -0.000824773 0.000256738 8 1 -0.000009073 0.000355958 0.000015179 9 6 -0.000708580 -0.000012082 -0.005631633 10 1 0.000038501 -0.000168889 -0.000212982 11 6 -0.003550872 0.022869301 0.003822746 12 1 0.000252167 0.000089691 -0.000256221 13 1 -0.000218891 -0.000530508 0.000131478 14 6 0.004137130 -0.022645044 0.001874696 15 1 -0.000683168 0.000824773 0.000256738 16 1 0.000009073 -0.000355958 0.000015179 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869301 RMS 0.006824503 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 = 0.000017054 at pt 18 Maximum DWI gradient std dev = 0.017240171 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.62870 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266485 1.414758 -0.019040 2 1 0 1.263219 1.819341 -0.007706 3 6 0 -0.254408 0.906095 1.217211 4 1 0 0.180208 1.301791 2.121740 5 1 0 -1.328251 0.835131 1.284148 6 6 0 -0.276126 1.043228 -1.198100 7 1 0 -1.312742 0.779393 -1.270428 8 1 0 0.190374 1.310663 -2.128596 9 6 0 -0.266485 -1.414758 -0.019040 10 1 0 -1.263219 -1.819341 -0.007706 11 6 0 0.254408 -0.906095 1.217211 12 1 0 -0.180208 -1.301791 2.121740 13 1 0 1.328251 -0.835131 1.284148 14 6 0 0.276126 -1.043228 -1.198100 15 1 0 1.312742 -0.779393 -1.270428 16 1 0 -0.190374 -1.310663 -2.128596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 C 1.434708 2.153516 0.000000 4 H 2.145494 2.444445 1.078721 0.000000 5 H 2.139498 3.058312 1.078265 1.787394 0.000000 6 C 1.350053 2.094988 2.419299 3.361017 2.704039 7 H 2.112728 3.051481 2.706376 3.742807 2.555231 8 H 2.113494 2.430623 3.399402 4.250358 3.765525 9 C 2.879275 3.577642 2.629606 3.487423 2.808496 10 H 3.577642 4.429775 3.153748 4.044687 2.952853 11 C 2.629606 3.153748 1.882267 2.387141 2.353966 12 H 3.487423 4.044687 2.387141 2.628411 2.566320 13 H 2.808496 2.952853 2.353966 2.566320 3.137957 14 C 2.726164 3.253566 3.148818 4.065668 3.501973 15 H 2.734031 2.889695 3.388979 4.137724 4.013401 16 H 3.476618 4.050684 4.014044 5.002760 4.188797 6 7 8 9 10 6 C 0.000000 7 H 1.072107 0.000000 8 H 1.074694 1.810541 0.000000 9 C 2.726164 2.734031 3.476618 0.000000 10 H 3.253566 2.889695 4.050684 1.075777 0.000000 11 C 3.148818 3.388979 4.014044 1.434708 2.153516 12 H 4.065668 4.137724 5.002760 2.145494 2.444445 13 H 3.501973 4.013401 4.188797 2.139498 3.058312 14 C 2.158304 2.419024 2.532584 1.350053 2.094988 15 H 2.419024 3.053355 2.522795 2.112728 3.051481 16 H 2.532584 2.522795 2.648834 2.113494 2.430623 11 12 13 14 15 11 C 0.000000 12 H 1.078721 0.000000 13 H 1.078265 1.787394 0.000000 14 C 2.419299 3.361017 2.704039 0.000000 15 H 2.706376 3.742807 2.555231 1.072107 0.000000 16 H 3.399402 4.250358 3.765525 1.074694 1.810541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5848527 4.0264880 2.4665952 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7194969559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628963394 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 3.59D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179832 -0.000087052 -0.006008051 2 1 -0.000062890 0.000318201 -0.000202551 3 6 0.005020574 -0.029330707 0.004491650 4 1 -0.000261094 -0.000289236 -0.000272270 5 1 0.000297893 0.000356801 0.000148554 6 6 -0.005585613 0.029188708 0.001582588 7 1 0.000785604 -0.000913915 0.000292971 8 1 -0.000133970 0.000881173 -0.000032890 9 6 -0.001179832 0.000087052 -0.006008051 10 1 0.000062890 -0.000318201 -0.000202551 11 6 -0.005020574 0.029330706 0.004491651 12 1 0.000261094 0.000289237 -0.000272270 13 1 -0.000297893 -0.000356801 0.000148554 14 6 0.005585613 -0.029188708 0.001582587 15 1 -0.000785604 0.000913915 0.000292971 16 1 0.000133970 -0.000881173 -0.000032890 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330707 RMS 0.008736409 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 = 0.000017511 at pt 28 Maximum DWI gradient std dev = 0.010883106 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.94300 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267435 1.414615 -0.023514 2 1 0 1.262597 1.822825 -0.009093 3 6 0 -0.250232 0.883054 1.220534 4 1 0 0.178328 1.298521 2.120188 5 1 0 -1.326726 0.837169 1.285456 6 6 0 -0.280372 1.066321 -1.196939 7 1 0 -1.307935 0.770965 -1.268118 8 1 0 0.188669 1.321057 -2.129411 9 6 0 -0.267435 -1.414615 -0.023514 10 1 0 -1.262597 -1.822825 -0.009093 11 6 0 0.250232 -0.883054 1.220534 12 1 0 -0.178328 -1.298521 2.120188 13 1 0 1.326726 -0.837169 1.285456 14 6 0 0.280372 -1.066321 -1.196939 15 1 0 1.307935 -0.770965 -1.268118 16 1 0 -0.188669 -1.321057 -2.129411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448514 2.164210 0.000000 4 H 2.148691 2.446297 1.079654 0.000000 5 H 2.142007 3.058099 1.079426 1.781800 0.000000 6 C 1.341017 2.089026 2.424597 3.356732 2.703637 7 H 2.108344 3.049457 2.706416 3.737366 2.554501 8 H 2.109445 2.429164 3.406848 4.249671 3.767212 9 C 2.879345 3.580813 2.612897 3.486441 2.811767 10 H 3.580813 4.434791 3.139848 4.043872 2.958976 11 C 2.612897 3.139848 1.835647 2.360893 2.334561 12 H 3.486441 4.043872 2.360893 2.621418 2.564521 13 H 2.811767 2.958976 2.334561 2.564521 3.137550 14 C 2.744474 3.274585 3.150520 4.075073 3.516862 15 H 2.721845 2.883565 3.370022 4.127881 4.006029 16 H 3.482346 4.060285 4.010489 5.005593 4.196954 6 7 8 9 10 6 C 0.000000 7 H 1.071534 0.000000 8 H 1.074428 1.812250 0.000000 9 C 2.744474 2.721845 3.482346 0.000000 10 H 3.274585 2.883565 4.060285 1.075728 0.000000 11 C 3.150520 3.370022 4.010489 1.448514 2.164210 12 H 4.075073 4.127881 5.005593 2.148691 2.446297 13 H 3.516862 4.006029 4.196954 2.142007 3.058099 14 C 2.205129 2.429692 2.564661 1.341017 2.089026 15 H 2.429692 3.036498 2.524111 2.108344 3.049457 16 H 2.564661 2.524111 2.668923 2.109445 2.429164 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079426 1.781800 0.000000 14 C 2.424597 3.356732 2.703637 0.000000 15 H 2.706416 3.737366 2.554501 1.071534 0.000000 16 H 3.406848 4.249671 3.767212 1.074428 1.812250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5806518 4.0203036 2.4625827 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6865026726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000006 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634830400 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-02 9.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 3.62D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604542 -0.000258895 -0.005136973 2 1 -0.000092169 0.000464515 -0.000111902 3 6 0.005961224 -0.031978283 0.004342160 4 1 -0.000215640 -0.000573565 -0.000261899 5 1 0.000400087 0.000005070 0.000124169 6 6 -0.006548213 0.032374522 0.000853158 7 1 0.000802980 -0.000765554 0.000258951 8 1 -0.000324157 0.001561152 -0.000067662 9 6 -0.001604542 0.000258896 -0.005136973 10 1 0.000092169 -0.000464515 -0.000111902 11 6 -0.005961224 0.031978282 0.004342160 12 1 0.000215640 0.000573565 -0.000261900 13 1 -0.000400087 -0.000005070 0.000124169 14 6 0.006548213 -0.032374522 0.000853158 15 1 -0.000802981 0.000765554 0.000258951 16 1 0.000324157 -0.001561152 -0.000067662 ------------------------------------------------------------------- Cartesian Forces: Max 0.032374522 RMS 0.009579598 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 = 0.000014770 at pt 33 Maximum DWI gradient std dev = 0.007883955 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 1.25727 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268605 1.414349 -0.026861 2 1 0 1.261735 1.827276 -0.009461 3 6 0 -0.245805 0.860364 1.223370 4 1 0 0.176998 1.292901 2.118748 5 1 0 -1.324147 0.835910 1.286359 6 6 0 -0.284958 1.089658 -1.196434 7 1 0 -1.303247 0.764926 -1.266390 8 1 0 0.185237 1.336912 -2.130153 9 6 0 -0.268605 -1.414349 -0.026861 10 1 0 -1.261735 -1.827276 -0.009461 11 6 0 0.245805 -0.860364 1.223370 12 1 0 -0.176998 -1.292901 2.118748 13 1 0 1.324147 -0.835910 1.286359 14 6 0 0.284958 -1.089658 -1.196434 15 1 0 1.303247 -0.764926 -1.266390 16 1 0 -0.185237 -1.336912 -2.130153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.461025 2.174275 0.000000 4 H 2.150994 2.447751 1.080534 0.000000 5 H 2.143828 3.057572 1.080456 1.776273 0.000000 6 C 1.334075 2.084525 2.430958 3.353377 2.703436 7 H 2.104495 3.047555 2.706695 3.732163 2.553822 8 H 2.106367 2.428299 3.414529 4.249136 3.768527 9 C 2.879258 3.584743 2.595749 3.483016 2.811117 10 H 3.584743 4.441133 3.126563 4.041625 2.962365 11 C 2.595749 3.126563 1.789576 2.333021 2.312155 12 H 3.483016 4.041625 2.333021 2.609921 2.557471 13 H 2.811117 2.962365 2.312155 2.557471 3.131842 14 C 2.763733 3.297197 3.152736 4.083953 3.530055 15 H 2.712224 2.881165 3.352616 4.118525 3.997800 16 H 3.492742 4.074696 4.009713 5.010019 4.206046 6 7 8 9 10 6 C 0.000000 7 H 1.071101 0.000000 8 H 1.074267 1.813515 0.000000 9 C 2.763733 2.712224 3.492742 0.000000 10 H 3.297197 2.881165 4.074696 1.075695 0.000000 11 C 3.152736 3.352616 4.009713 1.461025 2.174275 12 H 4.083953 4.118525 5.010019 2.150994 2.447751 13 H 3.530055 3.997800 4.206046 2.143828 3.057572 14 C 2.252604 2.442698 2.601926 1.334075 2.084525 15 H 2.442698 3.022293 2.532540 2.104495 3.047555 16 H 2.601926 2.532540 2.699368 2.106367 2.428299 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 1.080456 1.776273 0.000000 14 C 2.430958 3.353377 2.703436 0.000000 15 H 2.706695 3.732163 2.553822 1.071101 0.000000 16 H 3.414529 4.249136 3.768527 1.074267 1.813515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5760702 4.0112510 2.4573640 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6407709062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640982839 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-02 8.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 8.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001865060 -0.000460554 -0.003718884 2 1 -0.000125386 0.000581547 0.000025645 3 6 0.006281110 -0.031374526 0.003591105 4 1 -0.000144619 -0.000843147 -0.000223927 5 1 0.000469658 -0.000367897 0.000075271 6 6 -0.006984693 0.033041361 0.000155838 7 1 0.000745636 -0.000463361 0.000166969 8 1 -0.000530304 0.002269428 -0.000072016 9 6 -0.001865060 0.000460554 -0.003718884 10 1 0.000125386 -0.000581547 0.000025645 11 6 -0.006281110 0.031374526 0.003591105 12 1 0.000144619 0.000843147 -0.000223927 13 1 -0.000469658 0.000367897 0.000075271 14 6 0.006984693 -0.033041361 0.000155838 15 1 -0.000745636 0.000463361 0.000166969 16 1 0.000530304 -0.002269428 -0.000072016 ------------------------------------------------------------------- Cartesian Forces: Max 0.033041361 RMS 0.009579720 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= -0.0033163784 Current lowest Hessian eigenvalue = 0.0004390673 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011632 at pt 45 Maximum DWI gradient std dev = 0.006455403 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.57153 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269937 1.413953 -0.029167 2 1 0 1.260562 1.832682 -0.008613 3 6 0 -0.241281 0.838507 1.225600 4 1 0 0.176186 1.285123 2.117506 5 1 0 -1.320846 0.831718 1.286783 6 6 0 -0.289835 1.113390 -1.196391 7 1 0 -1.298876 0.761734 -1.265515 8 1 0 0.179980 1.358987 -2.130657 9 6 0 -0.269937 -1.413953 -0.029167 10 1 0 -1.260562 -1.832682 -0.008613 11 6 0 0.241281 -0.838507 1.225600 12 1 0 -0.176186 -1.285123 2.117506 13 1 0 1.320846 -0.831718 1.286783 14 6 0 0.289835 -1.113390 -1.196391 15 1 0 1.298876 -0.761734 -1.265515 16 1 0 -0.179980 -1.358987 -2.130657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.472046 2.183391 0.000000 4 H 2.152577 2.448688 1.081314 0.000000 5 H 2.145066 3.056738 1.081319 1.771096 0.000000 6 C 1.328945 2.081328 2.438024 3.350907 2.703419 7 H 2.101219 3.045892 2.707408 3.727543 2.553352 8 H 2.104132 2.427985 3.422399 4.248806 3.769533 9 C 2.878978 3.589357 2.578534 3.477389 2.806986 10 H 3.589357 4.448703 3.114076 4.037986 2.963227 11 C 2.578534 3.114076 1.745063 2.304243 2.287714 12 H 3.477389 4.037986 2.304243 2.594288 2.545852 13 H 2.806986 2.963227 2.287714 2.545852 3.121787 14 C 2.783931 3.321516 3.155634 4.092394 3.541736 15 H 2.705713 2.883100 3.337441 4.110339 3.989519 16 H 3.508258 4.094506 4.012131 5.016478 4.216593 6 7 8 9 10 6 C 0.000000 7 H 1.070797 0.000000 8 H 1.074195 1.814441 0.000000 9 C 2.783931 2.705713 3.508258 0.000000 10 H 3.321516 2.883100 4.094506 1.075684 0.000000 11 C 3.155634 3.337441 4.012131 1.472046 2.183391 12 H 4.092394 4.110339 5.016478 2.152577 2.448688 13 H 3.541736 3.989519 4.216593 2.145066 3.056738 14 C 2.300992 2.458632 2.645291 1.328945 2.081328 15 H 2.458632 3.011523 2.549089 2.101219 3.045892 16 H 2.645291 2.549089 2.741706 2.104132 2.427985 11 12 13 14 15 11 C 0.000000 12 H 1.081314 0.000000 13 H 1.081319 1.771096 0.000000 14 C 2.438024 3.350907 2.703419 0.000000 15 H 2.707408 3.727543 2.553352 1.070797 0.000000 16 H 3.422399 4.248806 3.769533 1.074195 1.814441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5717632 3.9981488 2.4507485 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5775561603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646990713 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-02 7.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 2.95D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001921233 -0.000597675 -0.002293412 2 1 -0.000160233 0.000656944 0.000173809 3 6 0.005955082 -0.028244713 0.002522566 4 1 -0.000081016 -0.001007665 -0.000174020 5 1 0.000477944 -0.000639512 0.000013632 6 6 -0.006940632 0.032060211 -0.000250812 7 1 0.000641096 -0.000099969 0.000041234 8 1 -0.000708946 0.002891356 -0.000032998 9 6 -0.001921233 0.000597675 -0.002293412 10 1 0.000160233 -0.000656944 0.000173809 11 6 -0.005955082 0.028244713 0.002522566 12 1 0.000081016 0.001007665 -0.000174020 13 1 -0.000477944 0.000639512 0.000013632 14 6 0.006940632 -0.032060210 -0.000250812 15 1 -0.000641096 0.000099969 0.000041234 16 1 0.000708946 -0.002891356 -0.000032998 ------------------------------------------------------------------- Cartesian Forces: Max 0.032060211 RMS 0.008982516 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 = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005516838 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.88576 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271358 1.413485 -0.030572 2 1 0 1.259006 1.839024 -0.006422 3 6 0 -0.236901 0.818132 1.227131 4 1 0 0.175725 1.275820 2.116470 5 1 0 -1.317244 0.825349 1.286620 6 6 0 -0.294947 1.137775 -1.196584 7 1 0 -1.294960 0.761749 -1.265733 8 1 0 0.172907 1.387875 -2.130635 9 6 0 -0.271358 -1.413485 -0.030572 10 1 0 -1.259006 -1.839024 -0.006422 11 6 0 0.236901 -0.818132 1.227131 12 1 0 -0.175725 -1.275820 2.116470 13 1 0 1.317244 -0.825349 1.286620 14 6 0 0.294947 -1.137775 -1.196584 15 1 0 1.294960 -0.761749 -1.265733 16 1 0 -0.172907 -1.387875 -2.130635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.481415 2.191258 0.000000 4 H 2.153576 2.448952 1.081972 0.000000 5 H 2.145823 3.055578 1.082004 1.766503 0.000000 6 C 1.325255 2.079184 2.445390 3.349166 2.703516 7 H 2.098508 3.044525 2.708697 3.723773 2.553242 8 H 2.102525 2.428050 3.430327 4.248584 3.770228 9 C 2.878594 3.594637 2.561858 3.470164 2.800223 10 H 3.594637 4.457401 3.102713 4.033284 2.962133 11 C 2.561858 3.102713 1.703481 2.275808 2.262727 12 H 3.470164 4.033284 2.275808 2.575729 2.531132 13 H 2.800223 2.962133 2.262727 2.531132 3.108911 14 C 2.805186 3.347720 3.159561 4.100729 3.552368 15 H 2.702782 2.889841 3.325206 4.104105 3.982084 16 H 3.529200 4.120138 4.018103 5.025407 4.229125 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074192 1.815137 0.000000 9 C 2.805186 2.702782 3.529200 0.000000 10 H 3.347720 2.889841 4.120138 1.075693 0.000000 11 C 3.159561 3.325206 4.018103 1.481415 2.191258 12 H 4.100729 4.104105 5.025407 2.153576 2.448952 13 H 3.552368 3.982084 4.229125 2.145823 3.055578 14 C 2.350767 2.478060 2.695599 1.325255 2.079184 15 H 2.478060 3.004786 2.574480 2.098508 3.044525 16 H 2.695599 2.574480 2.797209 2.102525 2.428050 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082004 1.766503 0.000000 14 C 2.445390 3.349166 2.703516 0.000000 15 H 2.708697 3.723773 2.553242 1.070609 0.000000 16 H 3.430327 4.248584 3.770228 1.074192 1.815137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5684477 3.9792491 2.4423532 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4854042965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000032 Rot= 1.000000 0.000000 0.000000 -0.000175 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652565251 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 6.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001791469 -0.000553953 -0.001137104 2 1 -0.000191146 0.000688785 0.000302828 3 6 0.005048739 -0.023342482 0.001383466 4 1 -0.000047499 -0.001017461 -0.000129033 5 1 0.000422730 -0.000750935 -0.000053352 6 6 -0.006514950 0.030102249 -0.000329180 7 1 0.000516443 0.000255472 -0.000091253 8 1 -0.000832014 0.003342569 0.000053628 9 6 -0.001791469 0.000553954 -0.001137104 10 1 0.000191146 -0.000688785 0.000302828 11 6 -0.005048739 0.023342482 0.001383467 12 1 0.000047500 0.001017461 -0.000129033 13 1 -0.000422730 0.000750935 -0.000053352 14 6 0.006514950 -0.030102249 -0.000329180 15 1 -0.000516443 -0.000255472 -0.000091253 16 1 0.000832014 -0.003342569 0.000053628 ------------------------------------------------------------------- Cartesian Forces: Max 0.030102249 RMS 0.008011433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005027596 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 2.19994 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272789 1.413119 -0.031230 2 1 0 1.257028 1.846283 -0.002840 3 6 0 -0.232990 0.800069 1.227893 4 1 0 0.175311 1.266029 2.115573 5 1 0 -1.313817 0.817845 1.285719 6 6 0 -0.300232 1.163122 -1.196791 7 1 0 -1.291597 0.765317 -1.267228 8 1 0 0.164152 1.423918 -2.129698 9 6 0 -0.272789 -1.413119 -0.031230 10 1 0 -1.257028 -1.846283 -0.002840 11 6 0 0.232990 -0.800069 1.227893 12 1 0 -0.175311 -1.266029 2.115573 13 1 0 1.313817 -0.817845 1.285719 14 6 0 0.300232 -1.163122 -1.196791 15 1 0 1.291597 -0.765317 -1.267228 16 1 0 -0.164152 -1.423918 -2.129698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488971 2.197594 0.000000 4 H 2.154043 2.448363 1.082499 0.000000 5 H 2.146165 3.054065 1.082518 1.762676 0.000000 6 C 1.322643 2.077808 2.452635 3.347907 2.703595 7 H 2.096340 3.043461 2.710624 3.721004 2.553583 8 H 2.101305 2.428228 3.438070 4.248220 3.770516 9 C 2.878415 3.600673 2.546601 3.462281 2.792005 10 H 3.600673 4.467160 3.092981 4.028120 2.959930 11 C 2.546601 3.092981 1.666607 2.249459 2.239107 12 H 3.462281 4.028120 2.249459 2.556219 2.515429 13 H 2.792005 2.959930 2.239107 2.515429 3.095147 14 C 2.827773 3.376017 3.165049 4.109517 3.562617 15 H 2.703931 2.901779 3.316689 4.100707 3.976446 16 H 3.555736 4.151805 4.027936 5.037199 4.244090 6 7 8 9 10 6 C 0.000000 7 H 1.070521 0.000000 8 H 1.074236 1.815714 0.000000 9 C 2.827773 2.703931 3.555736 0.000000 10 H 3.376017 2.901779 4.151805 1.075715 0.000000 11 C 3.165049 3.316689 4.027936 1.488971 2.197594 12 H 4.109517 4.100707 5.037199 2.154043 2.448363 13 H 3.562617 3.976446 4.244090 2.146165 3.054065 14 C 2.402492 2.501551 2.753472 1.322643 2.077808 15 H 2.501551 3.002622 2.609164 2.096340 3.043461 16 H 2.753472 2.609164 2.866698 2.101305 2.428228 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082518 1.762676 0.000000 14 C 2.452635 3.347907 2.703595 0.000000 15 H 2.710624 3.721004 2.553583 1.070521 0.000000 16 H 3.438070 4.248220 3.770516 1.074236 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5668110 3.9523135 2.4315907 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3434881038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657541301 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-02 6.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001524139 -0.000232674 -0.000336471 2 1 -0.000210758 0.000681838 0.000393110 3 6 0.003743308 -0.017526376 0.000361863 4 1 -0.000051826 -0.000876762 -0.000098502 5 1 0.000320422 -0.000707245 -0.000120036 6 6 -0.005822011 0.027622635 -0.000172792 7 1 0.000390591 0.000561350 -0.000206520 8 1 -0.000886830 0.003570681 0.000179348 9 6 -0.001524139 0.000232674 -0.000336471 10 1 0.000210758 -0.000681838 0.000393110 11 6 -0.003743308 0.017526376 0.000361863 12 1 0.000051827 0.000876762 -0.000098502 13 1 -0.000320422 0.000707245 -0.000120036 14 6 0.005822011 -0.027622635 -0.000172792 15 1 -0.000390591 -0.000561350 -0.000206520 16 1 0.000886830 -0.003570681 0.000179348 ------------------------------------------------------------------- Cartesian Forces: Max 0.027622635 RMS 0.006882599 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 = 0.000004338 at pt 33 Maximum DWI gradient std dev = 0.004928698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.51402 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274136 1.413175 -0.031295 2 1 0 1.254665 1.854390 0.002052 3 6 0 -0.229905 0.785221 1.227858 4 1 0 0.174540 1.257035 2.114699 5 1 0 -1.311042 0.810375 1.283903 6 6 0 -0.305588 1.189614 -1.196828 7 1 0 -1.288881 0.772751 -1.270071 8 1 0 0.154055 1.466804 -2.127428 9 6 0 -0.274136 -1.413175 -0.031295 10 1 0 -1.254665 -1.854390 0.002052 11 6 0 0.229905 -0.785221 1.227858 12 1 0 -0.174540 -1.257035 2.114699 13 1 0 1.311042 -0.810375 1.283903 14 6 0 0.305588 -1.189614 -1.196828 15 1 0 1.288881 -0.772751 -1.270071 16 1 0 -0.154055 -1.466804 -2.127428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494607 2.202197 0.000000 4 H 2.153971 2.446790 1.082899 0.000000 5 H 2.146137 3.052206 1.082881 1.759738 0.000000 6 C 1.320805 2.076928 2.459342 3.346831 2.703477 7 H 2.094691 3.042674 2.713160 3.719247 2.554348 8 H 2.100254 2.428220 3.445276 4.247360 3.770224 9 C 2.879038 3.607677 2.533845 3.454942 2.783720 10 H 3.607677 4.477923 3.085495 4.023291 2.957583 11 C 2.533845 3.085495 1.636372 2.227187 2.218916 12 H 3.454942 4.023291 2.227187 2.538188 2.501208 13 H 2.783720 2.957583 2.218916 2.501208 3.082557 14 C 2.852011 3.406468 3.172669 4.119402 3.573160 15 H 2.709714 2.919134 3.312648 4.101031 3.973496 16 H 3.587673 4.189214 4.041697 5.052021 4.261613 6 7 8 9 10 6 C 0.000000 7 H 1.070516 0.000000 8 H 1.074301 1.816269 0.000000 9 C 2.852011 2.709714 3.587673 0.000000 10 H 3.406468 2.919134 4.189214 1.075742 0.000000 11 C 3.172669 3.312648 4.041697 1.494607 2.202197 12 H 4.119402 4.101031 5.052021 2.153971 2.446790 13 H 3.573160 3.973496 4.261613 2.146137 3.052206 14 C 2.456472 2.529539 2.818782 1.320805 2.076928 15 H 2.529539 3.005567 2.653017 2.094691 3.042674 16 H 2.818782 2.653017 2.949743 2.100254 2.428220 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082881 1.759738 0.000000 14 C 2.459342 3.346831 2.703477 0.000000 15 H 2.713160 3.719247 2.554348 1.070516 0.000000 16 H 3.445276 4.247360 3.770224 1.074301 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5674179 3.9152211 2.4178302 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1248629443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000066 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661872974 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179892 0.000388457 0.000130151 2 1 -0.000212982 0.000645793 0.000436352 3 6 0.002334242 -0.011836985 -0.000419030 4 1 -0.000086916 -0.000643646 -0.000082536 5 1 0.000200320 -0.000564123 -0.000179872 6 6 -0.004976125 0.024929629 0.000080635 7 1 0.000274715 0.000795791 -0.000286472 8 1 -0.000873547 0.003558534 0.000320772 9 6 -0.001179892 -0.000388458 0.000130151 10 1 0.000212982 -0.000645794 0.000436352 11 6 -0.002334242 0.011836985 -0.000419030 12 1 0.000086916 0.000643646 -0.000082536 13 1 -0.000200320 0.000564123 -0.000179872 14 6 0.004976125 -0.024929629 0.000080635 15 1 -0.000274716 -0.000795791 -0.000286472 16 1 0.000873547 -0.003558534 0.000320772 ------------------------------------------------------------------- Cartesian Forces: Max 0.024929629 RMS 0.005807127 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 = 0.000002422 at pt 33 Maximum DWI gradient std dev = 0.005026947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.82798 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275298 1.414091 -0.030925 2 1 0 1.252066 1.863181 0.007997 3 6 0 -0.227897 0.774136 1.227070 4 1 0 0.173012 1.249923 2.113753 5 1 0 -1.309264 0.803900 1.281049 6 6 0 -0.310842 1.217112 -1.196575 7 1 0 -1.286892 0.784154 -1.274129 8 1 0 0.143240 1.515030 -2.123557 9 6 0 -0.275298 -1.414091 -0.030925 10 1 0 -1.252066 -1.863181 0.007997 11 6 0 0.227897 -0.774136 1.227070 12 1 0 -0.173012 -1.249923 2.113753 13 1 0 1.309264 -0.803900 1.281049 14 6 0 0.310842 -1.217112 -1.196575 15 1 0 1.286892 -0.784154 -1.274129 16 1 0 -0.143240 -1.515030 -2.123557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498432 2.205096 0.000000 4 H 2.153383 2.444310 1.083193 0.000000 5 H 2.145797 3.050106 1.083122 1.757690 0.000000 6 C 1.319508 2.076315 2.465190 3.345664 2.703000 7 H 2.093517 3.042113 2.716168 3.718334 2.555352 8 H 2.099223 2.427803 3.451575 4.245700 3.769193 9 C 2.881279 3.615919 2.524507 3.449289 2.776660 10 H 3.615919 4.489594 3.080666 4.019512 2.955885 11 C 2.524507 3.080666 1.613969 2.210438 2.203627 12 H 3.449289 4.019512 2.210438 2.523681 2.490513 13 H 2.776660 2.955885 2.203627 2.490513 3.072736 14 C 2.878060 3.438764 3.182666 4.130803 3.584390 15 H 2.720507 2.941674 3.313435 4.105599 3.973773 16 H 3.624091 4.231160 4.058836 5.069495 4.281167 6 7 8 9 10 6 C 0.000000 7 H 1.070579 0.000000 8 H 1.074357 1.816861 0.000000 9 C 2.878060 2.720507 3.624091 0.000000 10 H 3.438764 2.941674 4.231160 1.075766 0.000000 11 C 3.182666 3.313435 4.058836 1.498432 2.205096 12 H 4.130803 4.105599 5.069495 2.153383 2.444310 13 H 3.584390 3.973773 4.281167 2.145797 3.050106 14 C 2.512356 2.561998 2.889980 1.319508 2.076315 15 H 2.561998 3.013959 2.704758 2.093517 3.042113 16 H 2.889980 2.704758 3.043573 2.099223 2.427803 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757690 0.000000 14 C 2.465190 3.345664 2.703000 0.000000 15 H 2.716168 3.718334 2.555352 1.070579 0.000000 16 H 3.451575 4.245700 3.769193 1.074357 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5705695 3.8672635 2.4007861 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8100093558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000080 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665615237 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.58D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823470 0.001205675 0.000349795 2 1 -0.000196906 0.000593831 0.000437394 3 6 0.001135538 -0.007264384 -0.000921730 4 1 -0.000135232 -0.000407212 -0.000074797 5 1 0.000094600 -0.000400416 -0.000225720 6 6 -0.004092045 0.022247430 0.000315998 7 1 0.000176158 0.000950034 -0.000322730 8 1 -0.000802959 0.003337744 0.000441790 9 6 -0.000823471 -0.001205675 0.000349795 10 1 0.000196906 -0.000593831 0.000437394 11 6 -0.001135538 0.007264384 -0.000921730 12 1 0.000135232 0.000407212 -0.000074798 13 1 -0.000094601 0.000400416 -0.000225720 14 6 0.004092045 -0.022247430 0.000315998 15 1 -0.000176158 -0.000950034 -0.000322730 16 1 0.000802959 -0.003337744 0.000441790 ------------------------------------------------------------------- Cartesian Forces: Max 0.022247430 RMS 0.004928523 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 = 0.000000845 at pt 33 Maximum DWI gradient std dev = 0.005251455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.14194 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276198 1.416250 -0.030263 2 1 0 1.249445 1.872427 0.014626 3 6 0 -0.226964 0.766530 1.225646 4 1 0 0.170483 1.244996 2.112714 5 1 0 -1.308542 0.798746 1.277168 6 6 0 -0.315803 1.245214 -1.195998 7 1 0 -1.285646 0.799230 -1.279038 8 1 0 0.132486 1.566124 -2.118136 9 6 0 -0.276198 -1.416250 -0.030263 10 1 0 -1.249445 -1.872427 0.014626 11 6 0 0.226964 -0.766530 1.225646 12 1 0 -0.170483 -1.244996 2.112714 13 1 0 1.308542 -0.798746 1.277168 14 6 0 0.315803 -1.245214 -1.195998 15 1 0 1.285646 -0.799230 -1.279038 16 1 0 -0.132486 -1.566124 -2.118136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500872 2.206663 0.000000 4 H 2.152407 2.441271 1.083413 0.000000 5 H 2.145248 3.047967 1.083284 1.756357 0.000000 6 C 1.318581 2.075815 2.470099 3.344257 2.702113 7 H 2.092728 3.041711 2.719433 3.717930 2.556309 8 H 2.098173 2.426952 3.456795 4.243190 3.767429 9 C 2.885862 3.625603 2.518781 3.445882 2.771519 10 H 3.625603 4.502042 3.078332 4.017025 2.955109 11 C 2.518781 3.078332 1.598850 2.199162 2.193290 12 H 3.445882 4.017025 2.199162 2.513228 2.483988 13 H 2.771519 2.955109 2.193290 2.483988 3.066123 14 C 2.905839 3.472317 3.194694 4.143651 3.596223 15 H 2.736197 2.968607 3.318589 4.114174 3.977126 16 H 3.663440 4.275750 4.078122 5.088642 4.301606 6 7 8 9 10 6 C 0.000000 7 H 1.070698 0.000000 8 H 1.074376 1.817501 0.000000 9 C 2.905839 2.736197 3.663440 0.000000 10 H 3.472317 2.968607 4.275750 1.075789 0.000000 11 C 3.194694 3.318589 4.078122 1.500872 2.206663 12 H 4.143651 4.114174 5.088642 2.152407 2.441271 13 H 3.596223 3.977126 4.301606 2.145248 3.047967 14 C 2.569271 2.598323 2.964383 1.318581 2.075815 15 H 2.598323 3.027642 2.762022 2.092728 3.041711 16 H 2.964383 2.762022 3.143436 2.098173 2.426952 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083284 1.756357 0.000000 14 C 2.470099 3.344257 2.702113 0.000000 15 H 2.719433 3.717930 2.556309 1.070698 0.000000 16 H 3.456795 4.243190 3.767429 1.074376 1.817501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5762254 3.8099773 2.3808086 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4016394375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000091 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668867950 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.47D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508860 0.002016941 0.000435796 2 1 -0.000168781 0.000537733 0.000412487 3 6 0.000307008 -0.004236892 -0.001201050 4 1 -0.000179370 -0.000235673 -0.000068388 5 1 0.000021311 -0.000275488 -0.000254085 6 6 -0.003268737 0.019723793 0.000484049 7 1 0.000100315 0.001028135 -0.000320396 8 1 -0.000694434 0.002987449 0.000511587 9 6 -0.000508860 -0.002016941 0.000435797 10 1 0.000168781 -0.000537733 0.000412487 11 6 -0.000307007 0.004236892 -0.001201050 12 1 0.000179370 0.000235673 -0.000068388 13 1 -0.000021311 0.000275488 -0.000254085 14 6 0.003268737 -0.019723793 0.000484049 15 1 -0.000100315 -0.001028135 -0.000320396 16 1 0.000694434 -0.002987449 0.000511587 ------------------------------------------------------------------- Cartesian Forces: Max 0.019723793 RMS 0.004259849 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 = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005699696 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.45602 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276809 1.419820 -0.029398 2 1 0 1.246974 1.881939 0.021660 3 6 0 -0.226908 0.761453 1.223699 4 1 0 0.166897 1.241724 2.111632 5 1 0 -1.308707 0.794585 1.272366 6 6 0 -0.320335 1.273555 -1.195124 7 1 0 -1.285066 0.817404 -1.284372 8 1 0 0.122430 1.617776 -2.111480 9 6 0 -0.276809 -1.419820 -0.029398 10 1 0 -1.246974 -1.881939 0.021660 11 6 0 0.226908 -0.761453 1.223699 12 1 0 -0.166897 -1.241724 2.111632 13 1 0 1.308707 -0.794585 1.272366 14 6 0 0.320335 -1.273555 -1.195124 15 1 0 1.285066 -0.817404 -1.284372 16 1 0 -0.122430 -1.617776 -2.111480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502474 2.207422 0.000000 4 H 2.151234 2.438119 1.083591 0.000000 5 H 2.144614 3.045999 1.083400 1.755480 0.000000 6 C 1.317912 2.075368 2.474203 3.342610 2.700889 7 H 2.092204 3.041411 2.722727 3.717672 2.556949 8 H 2.097161 2.425833 3.461032 4.240055 3.765131 9 C 2.893104 3.636775 2.516087 3.444518 2.768211 10 H 3.636775 4.515147 3.077816 4.015505 2.954971 11 C 2.516087 3.077816 1.589085 2.191973 2.186718 12 H 3.444518 4.015505 2.191973 2.505780 2.480857 13 H 2.768211 2.954971 2.186718 2.480857 3.062077 14 C 2.935146 3.506617 3.208027 4.157500 3.608252 15 H 2.756213 2.998937 3.327051 4.125912 3.982847 16 H 3.704247 4.321291 4.098178 5.108339 4.321707 6 7 8 9 10 6 C 0.000000 7 H 1.070862 0.000000 8 H 1.074354 1.818172 0.000000 9 C 2.935146 2.756213 3.704247 0.000000 10 H 3.506617 2.998937 4.321291 1.075816 0.000000 11 C 3.208027 3.327051 4.098178 1.502474 2.207422 12 H 4.157500 4.125912 5.108339 2.151234 2.438119 13 H 3.608252 3.982847 4.321707 2.144614 3.045999 14 C 2.626447 2.637685 3.039518 1.317912 2.075368 15 H 2.637685 3.046009 2.822398 2.092204 3.041411 16 H 3.039518 2.822398 3.244804 2.097161 2.425833 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083400 1.755480 0.000000 14 C 2.474203 3.342610 2.700889 0.000000 15 H 2.722727 3.717672 2.556949 1.070862 0.000000 16 H 3.461032 4.240055 3.765131 1.074354 1.818172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5841685 3.7462215 2.3586746 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9220530611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000101 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719199 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 7.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262110 0.002643751 0.000473739 2 1 -0.000137847 0.000482590 0.000379135 3 6 -0.000193312 -0.002513328 -0.001349074 4 1 -0.000211846 -0.000141621 -0.000060713 5 1 -0.000021930 -0.000204337 -0.000267832 6 6 -0.002559373 0.017422209 0.000591973 7 1 0.000048143 0.001045456 -0.000294104 8 1 -0.000571118 0.002595137 0.000526876 9 6 -0.000262110 -0.002643752 0.000473739 10 1 0.000137847 -0.000482590 0.000379135 11 6 0.000193313 0.002513328 -0.001349074 12 1 0.000211846 0.000141621 -0.000060713 13 1 0.000021929 0.000204336 -0.000267832 14 6 0.002559373 -0.017422209 0.000591972 15 1 -0.000048143 -0.001045456 -0.000294104 16 1 0.000571118 -0.002595137 0.000526876 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422209 RMS 0.003736027 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006137010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 3.77023 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277148 1.424734 -0.028354 2 1 0 1.244735 1.891574 0.028998 3 6 0 -0.227520 0.757914 1.221290 4 1 0 0.162270 1.239324 2.110567 5 1 0 -1.309559 0.790838 1.266728 6 6 0 -0.324382 1.301933 -1.193988 7 1 0 -1.285020 0.838080 -1.289808 8 1 0 0.113442 1.668558 -2.103948 9 6 0 -0.277148 -1.424734 -0.028354 10 1 0 -1.244735 -1.891574 0.028998 11 6 0 0.227520 -0.757914 1.221290 12 1 0 -0.162270 -1.239324 2.110567 13 1 0 1.309559 -0.790838 1.266728 14 6 0 0.324382 -1.301933 -1.193988 15 1 0 1.285020 -0.838080 -1.289808 16 1 0 -0.113442 -1.668558 -2.103948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503645 2.207777 0.000000 4 H 2.150013 2.435177 1.083746 0.000000 5 H 2.143992 3.044341 1.083493 1.754846 0.000000 6 C 1.317430 2.074970 2.477682 3.340784 2.699429 7 H 2.091840 3.041177 2.725866 3.717283 2.557090 8 H 2.096267 2.424669 3.464496 4.236597 3.762550 9 C 2.902880 3.649290 2.515557 3.444601 2.766201 10 H 3.649290 4.528761 3.078324 4.014364 2.954913 11 C 2.515557 3.078324 1.582655 2.187244 2.182500 12 H 3.444601 4.014364 2.187244 2.499805 2.479898 13 H 2.766201 2.954913 2.182500 2.479898 3.059652 14 C 2.965746 3.541361 3.221977 4.171853 3.620025 15 H 2.779820 3.031813 3.337752 4.139894 3.990124 16 H 3.745545 4.366766 4.118007 5.127760 4.340596 6 7 8 9 10 6 C 0.000000 7 H 1.071059 0.000000 8 H 1.074304 1.818849 0.000000 9 C 2.965746 2.779820 3.745545 0.000000 10 H 3.541361 3.031813 4.366766 1.075851 0.000000 11 C 3.221977 3.337752 4.118007 1.503645 2.207777 12 H 4.171853 4.139894 5.127760 2.150013 2.435177 13 H 3.620025 3.990124 4.340596 2.143992 3.044341 14 C 2.683471 2.679368 3.113894 1.317430 2.074970 15 H 2.679368 3.068325 2.884207 2.091840 3.041177 16 H 3.113894 2.884207 3.344819 2.096267 2.424669 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083493 1.754846 0.000000 14 C 2.477682 3.340784 2.699429 0.000000 15 H 2.725866 3.717283 2.557090 1.071059 0.000000 16 H 3.464496 4.236597 3.762550 1.074304 1.818849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5942289 3.6787370 2.3351949 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3985849378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674229909 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083011 0.003012309 0.000500275 2 1 -0.000110037 0.000427977 0.000347093 3 6 -0.000489391 -0.001607822 -0.001429926 4 1 -0.000234485 -0.000100721 -0.000052993 5 1 -0.000046353 -0.000172942 -0.000273128 6 6 -0.001972406 0.015350754 0.000660980 7 1 0.000015470 0.001021382 -0.000258342 8 1 -0.000451708 0.002219305 0.000506043 9 6 -0.000083011 -0.003012309 0.000500275 10 1 0.000110037 -0.000427977 0.000347093 11 6 0.000489391 0.001607822 -0.001429926 12 1 0.000234485 0.000100721 -0.000052993 13 1 0.000046352 0.000172942 -0.000273128 14 6 0.001972406 -0.015350754 0.000660980 15 1 -0.000015470 -0.001021382 -0.000258342 16 1 0.000451708 -0.002219305 0.000506043 ------------------------------------------------------------------- Cartesian Forces: Max 0.015350754 RMS 0.003298733 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006335186 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.08453 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277246 1.430783 -0.027125 2 1 0 1.242755 1.901175 0.036649 3 6 0 -0.228684 0.755216 1.218438 4 1 0 0.156574 1.237214 2.109546 5 1 0 -1.310982 0.787005 1.260262 6 6 0 -0.327934 1.330256 -1.192613 7 1 0 -1.285383 0.860781 -1.295171 8 1 0 0.105687 1.717833 -2.095803 9 6 0 -0.277246 -1.430783 -0.027125 10 1 0 -1.242755 -1.901175 0.036649 11 6 0 0.228684 -0.755216 1.218438 12 1 0 -0.156574 -1.237214 2.109546 13 1 0 1.310982 -0.787005 1.260262 14 6 0 0.327934 -1.330256 -1.192613 15 1 0 1.285383 -0.860781 -1.295171 16 1 0 -0.105687 -1.717833 -2.095803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504587 2.207936 0.000000 4 H 2.148812 2.432598 1.083891 0.000000 5 H 2.143428 3.043054 1.083572 1.754335 0.000000 6 C 1.317085 2.074633 2.480663 3.338811 2.697796 7 H 2.091568 3.040995 2.728734 3.716590 2.556627 8 H 2.095534 2.423611 3.467367 4.233030 3.759863 9 C 2.914795 3.662843 2.516422 3.445544 2.764880 10 H 3.662843 4.542645 3.079185 4.013043 2.954352 11 C 2.516422 3.079185 1.578160 2.183816 2.179625 12 H 3.445544 4.013043 2.183816 2.494165 2.480202 13 H 2.764880 2.954352 2.179625 2.480202 3.058137 14 C 2.997378 3.576329 3.236076 4.186350 3.631176 15 H 2.806341 3.066588 3.349937 4.155465 3.998318 16 H 3.786800 4.411674 4.137064 5.146460 4.357766 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819513 0.000000 9 C 2.997378 2.806341 3.786800 0.000000 10 H 3.576329 3.066588 4.411674 1.075892 0.000000 11 C 3.236076 3.349937 4.137064 1.504587 2.207936 12 H 4.186350 4.155465 5.146460 2.148812 2.432598 13 H 3.631176 3.998318 4.357766 2.143428 3.043054 14 C 2.740162 2.722857 3.186847 1.317085 2.074633 15 H 2.722857 3.093964 2.946514 2.091568 3.040995 16 H 3.186847 2.946514 3.442162 2.095534 2.423611 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754335 0.000000 14 C 2.480663 3.338811 2.697796 0.000000 15 H 2.728734 3.716590 2.556627 1.071276 0.000000 16 H 3.467367 4.233030 3.759863 1.074242 1.819513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6063251 3.6095665 2.3110242 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8540384717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443508 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041127 0.003137571 0.000521031 2 1 -0.000086750 0.000372176 0.000318582 3 6 -0.000681961 -0.001134407 -0.001468225 4 1 -0.000251873 -0.000085330 -0.000046875 5 1 -0.000061053 -0.000163229 -0.000274946 6 6 -0.001495498 0.013497726 0.000703945 7 1 -0.000003763 0.000972993 -0.000222142 8 1 -0.000345922 0.001885297 0.000468630 9 6 0.000041127 -0.003137571 0.000521031 10 1 0.000086750 -0.000372176 0.000318582 11 6 0.000681961 0.001134407 -0.001468225 12 1 0.000251873 0.000085330 -0.000046875 13 1 0.000061053 0.000163229 -0.000274946 14 6 0.001495498 -0.013497726 0.000703944 15 1 0.000003763 -0.000972993 -0.000222142 16 1 0.000345922 -0.001885297 0.000468631 ------------------------------------------------------------------- Cartesian Forces: Max 0.013497726 RMS 0.002917347 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006344223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.39886 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277137 1.437702 -0.025698 2 1 0 1.241052 1.910526 0.044647 3 6 0 -0.230374 0.752950 1.215155 4 1 0 0.149704 1.235105 2.108568 5 1 0 -1.312951 0.782739 1.252907 6 6 0 -0.331004 1.358477 -1.191012 7 1 0 -1.286067 0.885177 -1.300395 8 1 0 0.099228 1.765415 -2.087203 9 6 0 -0.277137 -1.437702 -0.025698 10 1 0 -1.241052 -1.910526 0.044647 11 6 0 0.230374 -0.752950 1.215155 12 1 0 -0.149704 -1.235105 2.108568 13 1 0 1.312951 -0.782739 1.252907 14 6 0 0.331004 -1.358477 -1.191012 15 1 0 1.286067 -0.885177 -1.300395 16 1 0 -0.099228 -1.765415 -2.087203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505380 2.207977 0.000000 4 H 2.147645 2.430433 1.084029 0.000000 5 H 2.142938 3.042158 1.083645 1.753896 0.000000 6 C 1.316840 2.074360 2.483230 3.336695 2.696004 7 H 2.091349 3.040857 2.731294 3.715497 2.555497 8 H 2.094958 2.422726 3.469769 4.229453 3.757158 9 C 2.928338 3.677019 2.518107 3.446909 2.763711 10 H 3.677019 4.556454 3.079881 4.011106 2.952751 11 C 2.518107 3.079881 1.574810 2.181069 2.177525 12 H 3.446909 4.011106 2.181069 2.488290 2.481329 13 H 2.763711 2.952751 2.177525 2.481329 3.057135 14 C 3.029765 3.611291 3.250063 4.200806 3.641446 15 H 2.835235 3.102760 3.363190 4.172284 4.007017 16 H 3.827716 4.455747 4.155110 5.164261 4.372933 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820146 0.000000 9 C 3.029765 2.835235 3.827716 0.000000 10 H 3.611291 3.102760 4.455747 1.075938 0.000000 11 C 3.250063 3.363190 4.155110 1.505380 2.207977 12 H 4.200806 4.172284 5.164261 2.147645 2.430433 13 H 3.641446 4.007017 4.372933 2.142938 3.042158 14 C 2.796443 2.767827 3.258156 1.316840 2.074360 15 H 2.767827 3.122504 3.008869 2.091349 3.040857 16 H 3.258156 3.008869 3.536403 2.094958 2.422726 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753896 0.000000 14 C 2.483230 3.336695 2.696004 0.000000 15 H 2.731294 3.715497 2.555497 1.071505 0.000000 16 H 3.469769 4.229453 3.757158 1.074177 1.820146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6203883 3.5401012 2.2866383 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3044332347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000124 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678394823 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125423 0.003074358 0.000532066 2 1 -0.000067244 0.000314596 0.000292617 3 6 -0.000824599 -0.000874059 -0.001469751 4 1 -0.000266955 -0.000078757 -0.000042889 5 1 -0.000070575 -0.000163310 -0.000275448 6 6 -0.001111755 0.011847441 0.000726372 7 1 -0.000014712 0.000912774 -0.000189386 8 1 -0.000256311 0.001597972 0.000426418 9 6 0.000125423 -0.003074358 0.000532066 10 1 0.000067244 -0.000314596 0.000292617 11 6 0.000824599 0.000874059 -0.001469751 12 1 0.000266955 0.000078757 -0.000042889 13 1 0.000070575 0.000163310 -0.000275448 14 6 0.001111755 -0.011847441 0.000726372 15 1 0.000014712 -0.000912774 -0.000189386 16 1 0.000256311 -0.001597972 0.000426418 ------------------------------------------------------------------- Cartesian Forces: Max 0.011847441 RMS 0.002578164 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006289018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.71320 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276845 1.445219 -0.024071 2 1 0 1.239653 1.919361 0.053006 3 6 0 -0.232614 0.750890 1.211463 4 1 0 0.141506 1.232909 2.107623 5 1 0 -1.315485 0.777805 1.244572 6 6 0 -0.333609 1.386572 -1.189197 7 1 0 -1.287027 0.911074 -1.305470 8 1 0 0.094094 1.811310 -2.078234 9 6 0 -0.276845 -1.445219 -0.024071 10 1 0 -1.239653 -1.919361 0.053006 11 6 0 0.232614 -0.750890 1.211463 12 1 0 -0.141506 -1.232909 2.107623 13 1 0 1.315485 -0.777805 1.244572 14 6 0 0.333609 -1.386572 -1.189197 15 1 0 1.287027 -0.911074 -1.305470 16 1 0 -0.094094 -1.811310 -2.078234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506050 2.207921 0.000000 4 H 2.146512 2.428702 1.084163 0.000000 5 H 2.142525 3.041662 1.083712 1.753511 0.000000 6 C 1.316667 2.074147 2.485449 3.334422 2.694050 7 H 2.091169 3.040758 2.733568 3.713958 2.553680 8 H 2.094518 2.422017 3.471791 4.225896 3.754475 9 C 2.942992 3.691355 2.520198 3.448406 2.762257 10 H 3.691355 4.569764 3.079998 4.008223 2.949624 11 C 2.520198 3.079998 1.572190 2.178729 2.175917 12 H 3.448406 4.008223 2.178729 2.482005 2.483154 13 H 2.762257 2.949624 2.175917 2.483154 3.056457 14 C 3.062642 3.645980 3.263820 4.215163 3.650653 15 H 2.866106 3.139914 3.377334 4.190236 4.015980 16 H 3.868095 4.498774 4.172069 5.181136 4.385926 6 7 8 9 10 6 C 0.000000 7 H 1.071739 0.000000 8 H 1.074113 1.820737 0.000000 9 C 3.062642 2.866106 3.868095 0.000000 10 H 3.645980 3.139914 4.498774 1.075988 0.000000 11 C 3.263820 3.377334 4.172069 1.506050 2.207921 12 H 4.215163 4.190236 5.181136 2.146512 2.428702 13 H 3.650653 4.015980 4.385926 2.142525 3.041662 14 C 2.852281 2.814100 3.327792 1.316667 2.074147 15 H 2.814100 3.153725 3.071095 2.091169 3.040758 16 H 3.327792 3.071095 3.627504 2.094518 2.422017 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753511 0.000000 14 C 2.485449 3.334422 2.694050 0.000000 15 H 2.733568 3.713958 2.553680 1.071739 0.000000 16 H 3.471791 4.225896 3.754475 1.074113 1.820737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6363100 3.4712817 2.2623731 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7602455905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680113852 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 7.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.06D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182945 0.002883014 0.000530201 2 1 -0.000050663 0.000256095 0.000267885 3 6 -0.000938069 -0.000721053 -0.001438143 4 1 -0.000280314 -0.000074147 -0.000040910 5 1 -0.000076399 -0.000166982 -0.000274793 6 6 -0.000805495 0.010383396 0.000732007 7 1 -0.000020796 0.000848704 -0.000160918 8 1 -0.000181946 0.001353611 0.000384671 9 6 0.000182945 -0.002883014 0.000530201 10 1 0.000050663 -0.000256095 0.000267885 11 6 0.000938069 0.000721053 -0.001438143 12 1 0.000280314 0.000074147 -0.000040910 13 1 0.000076399 0.000166982 -0.000274793 14 6 0.000805495 -0.010383396 0.000732007 15 1 0.000020796 -0.000848704 -0.000160918 16 1 0.000181946 -0.001353611 0.000384671 ------------------------------------------------------------------- Cartesian Forces: Max 0.010383396 RMS 0.002274761 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.02756 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276386 1.453085 -0.022250 2 1 0 1.238599 1.927385 0.061712 3 6 0 -0.235448 0.748900 1.207393 4 1 0 0.131822 1.230627 2.106695 5 1 0 -1.318620 0.772037 1.235172 6 6 0 -0.335774 1.414524 -1.187178 7 1 0 -1.288253 0.938371 -1.310406 8 1 0 0.090304 1.855576 -2.068948 9 6 0 -0.276386 -1.453085 -0.022250 10 1 0 -1.238599 -1.927385 0.061712 11 6 0 0.235448 -0.748900 1.207393 12 1 0 -0.131822 -1.230627 2.106695 13 1 0 1.318620 -0.772037 1.235172 14 6 0 0.335774 -1.414524 -1.187178 15 1 0 1.288253 -0.938371 -1.310406 16 1 0 -0.090304 -1.855576 -2.068948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506610 2.207765 0.000000 4 H 2.145412 2.427423 1.084293 0.000000 5 H 2.142190 3.041579 1.083775 1.753180 0.000000 6 C 1.316543 2.073983 2.487387 3.331976 2.691943 7 H 2.091021 3.040697 2.735619 3.711954 2.551187 8 H 2.094182 2.421457 3.473508 4.222355 3.751844 9 C 2.958274 3.705376 2.522387 3.449834 2.760168 10 H 3.705376 4.582114 3.079188 4.004129 2.944536 11 C 2.522387 3.079188 1.570078 2.176697 2.174660 12 H 3.449834 4.004129 2.176697 2.475335 2.485700 13 H 2.760168 2.944536 2.174660 2.485700 3.056010 14 C 3.095766 3.680105 3.277296 4.229424 3.658667 15 H 2.898670 3.177693 3.392323 4.209331 4.025077 16 H 3.907771 4.540539 4.187932 5.197113 4.396626 6 7 8 9 10 6 C 0.000000 7 H 1.071971 0.000000 8 H 1.074052 1.821282 0.000000 9 C 3.095766 2.898670 3.907771 0.000000 10 H 3.680105 3.177693 4.540539 1.076041 0.000000 11 C 3.277296 3.392323 4.187932 1.506610 2.207765 12 H 4.229424 4.209331 5.197113 2.145412 2.427423 13 H 3.658667 4.025077 4.396626 2.142190 3.041579 14 C 2.907660 2.861602 3.395781 1.316543 2.073983 15 H 2.861602 3.187561 3.133147 2.091021 3.040697 16 H 3.395781 3.133147 3.715545 2.094182 2.421457 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753180 0.000000 14 C 2.487387 3.331976 2.691943 0.000000 15 H 2.735619 3.711954 2.551187 1.071971 0.000000 16 H 3.473508 4.222355 3.751844 1.074052 1.821282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6539439 3.4037628 2.2384707 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2283659701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681627222 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 7.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.99D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223105 0.002615187 0.000514946 2 1 -0.000036720 0.000198514 0.000243587 3 6 -0.001027115 -0.000625903 -0.001379620 4 1 -0.000291124 -0.000069744 -0.000040751 5 1 -0.000078621 -0.000171046 -0.000272364 6 6 -0.000563635 0.009088604 0.000725073 7 1 -0.000023856 0.000785229 -0.000136253 8 1 -0.000121031 0.001146400 0.000345383 9 6 0.000223105 -0.002615187 0.000514946 10 1 0.000036720 -0.000198514 0.000243587 11 6 0.001027115 0.000625903 -0.001379620 12 1 0.000291124 0.000069744 -0.000040751 13 1 0.000078621 0.000171046 -0.000272364 14 6 0.000563635 -0.009088604 0.000725073 15 1 0.000023856 -0.000785229 -0.000136253 16 1 0.000121031 -0.001146400 0.000345383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009088604 RMS 0.002003489 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006315461 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.34191 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275767 1.461080 -0.020247 2 1 0 1.237931 1.934313 0.070723 3 6 0 -0.238912 0.746889 1.202983 4 1 0 0.120527 1.228292 2.105768 5 1 0 -1.322375 0.765321 1.224652 6 6 0 -0.337525 1.442318 -1.184966 7 1 0 -1.289756 0.967024 -1.315209 8 1 0 0.087868 1.898280 -2.059380 9 6 0 -0.275767 -1.461080 -0.020247 10 1 0 -1.237931 -1.934313 0.070723 11 6 0 0.238912 -0.746889 1.202983 12 1 0 -0.120527 -1.228292 2.105768 13 1 0 1.322375 -0.765321 1.224652 14 6 0 0.337525 -1.442318 -1.184966 15 1 0 1.289756 -0.967024 -1.315209 16 1 0 -0.087868 -1.898280 -2.059380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507069 2.207499 0.000000 4 H 2.144349 2.426616 1.084420 0.000000 5 H 2.141941 3.041917 1.083836 1.752904 0.000000 6 C 1.316453 2.073855 2.489106 3.329347 2.689704 7 H 2.090904 3.040667 2.737522 3.709481 2.548066 8 H 2.093923 2.421008 3.474982 4.218816 3.749299 9 C 2.973754 3.718636 2.524436 3.451045 2.757177 10 H 3.718636 4.593055 3.077157 3.998610 2.937125 11 C 2.524436 3.077157 1.568340 2.174942 2.173676 12 H 3.451045 3.998610 2.174942 2.468382 2.489035 13 H 2.757177 2.937125 2.173676 2.489035 3.055743 14 C 3.128915 3.713371 3.290473 4.243604 3.665405 15 H 2.932711 3.215781 3.408169 4.229609 4.034246 16 H 3.946593 4.580813 4.202707 5.212230 4.404956 6 7 8 9 10 6 C 0.000000 7 H 1.072199 0.000000 8 H 1.073993 1.821778 0.000000 9 C 3.128915 2.932711 3.946593 0.000000 10 H 3.713371 3.215781 4.580813 1.076096 0.000000 11 C 3.290473 3.408169 4.202707 1.507069 2.207499 12 H 4.243604 4.229609 5.212230 2.144349 2.426616 13 H 3.665405 4.034246 4.404956 2.141941 3.041917 14 C 2.962570 2.910316 3.462156 1.316453 2.073855 15 H 2.910316 3.224038 3.195042 2.090904 3.040667 16 H 3.462156 3.195042 3.800625 2.093923 2.421008 11 12 13 14 15 11 C 0.000000 12 H 1.084420 0.000000 13 H 1.083836 1.752904 0.000000 14 C 2.489106 3.329347 2.689704 0.000000 15 H 2.737522 3.709481 2.548066 1.072199 0.000000 16 H 3.474982 4.218816 3.749299 1.073993 1.821778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6731342 3.3380092 2.2151115 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7135552685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682958847 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 3.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.93D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251583 0.002311058 0.000487428 2 1 -0.000025603 0.000144083 0.000219388 3 6 -0.001090274 -0.000563364 -0.001301742 4 1 -0.000298112 -0.000065626 -0.000042285 5 1 -0.000076956 -0.000173610 -0.000267483 6 6 -0.000375747 0.007946146 0.000709904 7 1 -0.000024648 0.000724358 -0.000114518 8 1 -0.000072047 0.000970833 0.000309308 9 6 0.000251583 -0.002311058 0.000487428 10 1 0.000025603 -0.000144083 0.000219388 11 6 0.001090275 0.000563364 -0.001301742 12 1 0.000298112 0.000065626 -0.000042285 13 1 0.000076956 0.000173610 -0.000267483 14 6 0.000375747 -0.007946146 0.000709904 15 1 0.000024648 -0.000724358 -0.000114518 16 1 0.000072047 -0.000970833 0.000309308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007946146 RMS 0.001761661 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006527629 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.65626 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274991 1.469018 -0.018086 2 1 0 1.237676 1.939903 0.079970 3 6 0 -0.243023 0.744797 1.198270 4 1 0 0.107568 1.225928 2.104817 5 1 0 -1.326741 0.757599 1.212996 6 6 0 -0.338896 1.469938 -1.182565 7 1 0 -1.291557 0.997001 -1.319872 8 1 0 0.086772 1.939485 -2.049557 9 6 0 -0.274991 -1.469018 -0.018086 10 1 0 -1.237676 -1.939903 0.079970 11 6 0 0.243023 -0.744797 1.198270 12 1 0 -0.107568 -1.225928 2.104817 13 1 0 1.326741 -0.757599 1.212996 14 6 0 0.338896 -1.469938 -1.182565 15 1 0 1.291557 -0.997001 -1.319872 16 1 0 -0.086772 -1.939485 -2.049557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507434 2.207112 0.000000 4 H 2.143325 2.426295 1.084541 0.000000 5 H 2.141781 3.042668 1.083894 1.752689 0.000000 6 C 1.316385 2.073751 2.490662 3.326522 2.687374 7 H 2.090817 3.040665 2.739355 3.706542 2.544400 8 H 2.093714 2.420633 3.476265 4.215260 3.746882 9 C 2.989069 3.730753 2.526167 3.451928 2.753101 10 H 3.730753 4.602201 3.073685 3.991512 2.927148 11 C 2.526167 3.073685 1.566886 2.173461 2.172917 12 H 3.451928 3.991512 2.173461 2.461277 2.493212 13 H 2.753101 2.927148 2.172917 2.493212 3.055616 14 C 3.161891 3.745505 3.303340 4.257709 3.670828 15 H 2.968046 3.253899 3.424884 4.251086 4.043455 16 H 3.984424 4.619382 4.216415 5.226512 4.410900 6 7 8 9 10 6 C 0.000000 7 H 1.072420 0.000000 8 H 1.073938 1.822225 0.000000 9 C 3.161891 2.968046 3.984424 0.000000 10 H 3.745505 3.253899 4.619382 1.076155 0.000000 11 C 3.303340 3.424884 4.216415 1.507434 2.207112 12 H 4.257709 4.251086 5.226512 2.143325 2.426295 13 H 3.670828 4.043455 4.410900 2.141781 3.042668 14 C 3.016997 2.960239 3.526954 1.316385 2.073751 15 H 2.960239 3.263206 3.256822 2.090817 3.040665 16 H 3.526954 3.256822 3.882850 2.093714 2.420633 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752689 0.000000 14 C 2.490662 3.326522 2.687374 0.000000 15 H 2.739355 3.706542 2.544400 1.072420 0.000000 16 H 3.476265 4.215260 3.746882 1.073938 1.822225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6937411 3.2743393 2.1924284 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2191702558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000073 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684130174 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.87D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271177 0.002000471 0.000449303 2 1 -0.000017655 0.000094948 0.000195229 3 6 -0.001124406 -0.000518670 -0.001211562 4 1 -0.000300061 -0.000062229 -0.000045342 5 1 -0.000071243 -0.000173409 -0.000259627 6 6 -0.000233621 0.006939739 0.000690115 7 1 -0.000023369 0.000666611 -0.000094881 8 1 -0.000033941 0.000822199 0.000276765 9 6 0.000271177 -0.002000471 0.000449303 10 1 0.000017655 -0.000094948 0.000195229 11 6 0.001124406 0.000518670 -0.001211562 12 1 0.000300061 0.000062229 -0.000045342 13 1 0.000071243 0.000173409 -0.000259627 14 6 0.000233621 -0.006939739 0.000690114 15 1 0.000023369 -0.000666611 -0.000094881 16 1 0.000033941 -0.000822199 0.000276765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006939739 RMS 0.001546810 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006990042 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 5.97062 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274059 1.476755 -0.015796 2 1 0 1.237840 1.943994 0.089364 3 6 0 -0.247762 0.742584 1.193288 4 1 0 0.092982 1.223549 2.103809 5 1 0 -1.331670 0.748877 1.200244 6 6 0 -0.339931 1.497366 -1.179975 7 1 0 -1.293673 1.028253 -1.324361 8 1 0 0.086952 1.979265 -2.039496 9 6 0 -0.274059 -1.476755 -0.015796 10 1 0 -1.237840 -1.943994 0.089364 11 6 0 0.247762 -0.742584 1.193288 12 1 0 -0.092982 -1.223549 2.103809 13 1 0 1.331670 -0.748877 1.200244 14 6 0 0.339931 -1.497366 -1.179975 15 1 0 1.293673 -1.028253 -1.324361 16 1 0 -0.086952 -1.979265 -2.039496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507710 2.206592 0.000000 4 H 2.142342 2.426465 1.084658 0.000000 5 H 2.141710 3.043804 1.083949 1.752534 0.000000 6 C 1.316329 2.073658 2.492102 3.323497 2.685000 7 H 2.090761 3.040684 2.741185 3.703148 2.540300 8 H 2.093535 2.420295 3.477400 4.211665 3.744631 9 C 3.003939 3.741446 2.527457 3.452403 2.747859 10 H 3.741446 4.609278 3.068649 3.982764 2.914518 11 C 2.527457 3.068649 1.565652 2.172253 2.172351 12 H 3.452403 3.982764 2.172253 2.454153 2.498248 13 H 2.747859 2.914518 2.172351 2.498248 3.055592 14 C 3.194534 3.776297 3.315892 4.271721 3.674956 15 H 3.004500 3.291806 3.442447 4.273713 4.052684 16 H 4.021165 4.656080 4.229092 5.239978 4.414521 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073886 1.822627 0.000000 9 C 3.194534 3.004500 4.021165 0.000000 10 H 3.776297 3.291806 4.656080 1.076218 0.000000 11 C 3.315892 3.442447 4.229092 1.507710 2.206592 12 H 4.271721 4.273713 5.239978 2.142342 2.426465 13 H 3.674956 4.052684 4.414521 2.141710 3.043804 14 C 3.070934 3.011356 3.590229 1.316329 2.073658 15 H 3.011356 3.305083 3.318548 2.090761 3.040684 16 H 3.590229 3.318548 3.962349 2.093535 2.420295 11 12 13 14 15 11 C 0.000000 12 H 1.084658 0.000000 13 H 1.083949 1.752534 0.000000 14 C 2.492102 3.323497 2.685000 0.000000 15 H 2.741185 3.703148 2.540300 1.072631 0.000000 16 H 3.477400 4.211665 3.744631 1.073886 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7156588 3.2129361 2.1705064 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7473453877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000049 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685160188 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-04 7.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.81D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282956 0.001704530 0.000402291 2 1 -0.000013063 0.000052837 0.000171187 3 6 -0.001126793 -0.000482227 -0.001114750 4 1 -0.000296017 -0.000059819 -0.000049587 5 1 -0.000061713 -0.000169604 -0.000248456 6 6 -0.000130660 0.006053952 0.000668192 7 1 -0.000020114 0.000611721 -0.000076719 8 1 -0.000005912 0.000696483 0.000247843 9 6 0.000282956 -0.001704530 0.000402291 10 1 0.000013063 -0.000052837 0.000171187 11 6 0.001126793 0.000482227 -0.001114750 12 1 0.000296017 0.000059819 -0.000049587 13 1 0.000061713 0.000169604 -0.000248456 14 6 0.000130660 -0.006053952 0.000668192 15 1 0.000020114 -0.000611721 -0.000076719 16 1 0.000005912 -0.000696483 0.000247843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053952 RMS 0.001356364 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007814249 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.28497 # 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 0.272978 1.484195 -0.013415 2 1 0 1.238402 1.946529 0.098792 3 6 0 -0.253067 0.740232 1.188071 4 1 0 0.076916 1.221145 2.102704 5 1 0 -1.337066 0.739239 1.186489 6 6 0 -0.340688 1.524597 -1.177189 7 1 0 -1.296115 1.060705 -1.328620 8 1 0 0.088284 2.017726 -2.029209 9 6 0 -0.272978 -1.484195 -0.013415 10 1 0 -1.238402 -1.946529 0.098792 11 6 0 0.253067 -0.740232 1.188071 12 1 0 -0.076916 -1.221145 2.102704 13 1 0 1.337066 -0.739239 1.186489 14 6 0 0.340688 -1.524597 -1.177189 15 1 0 1.296115 -1.060705 -1.328620 16 1 0 -0.088284 -2.017726 -2.029209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205939 0.000000 4 H 2.141400 2.427117 1.084768 0.000000 5 H 2.141721 3.045270 1.084000 1.752436 0.000000 6 C 1.316278 2.073567 2.493463 3.320267 2.682635 7 H 2.090733 3.040718 2.743061 3.699317 2.535901 8 H 2.093369 2.419965 3.478420 4.208014 3.742575 9 C 3.018179 3.750564 2.528248 3.452427 2.741479 10 H 3.750564 4.614159 3.062041 3.972391 2.899339 11 C 2.528248 3.062041 1.564590 2.171309 2.171948 12 H 3.452427 3.972391 2.171309 2.447131 2.504103 13 H 2.741479 2.899339 2.171948 2.504103 3.055630 14 C 3.226729 3.805619 3.328129 4.285601 3.677877 15 H 3.041889 3.329308 3.460791 4.297357 4.061922 16 H 4.056771 4.690821 4.240799 5.252646 4.415996 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822985 0.000000 9 C 3.226729 3.041889 4.056771 0.000000 10 H 3.805619 3.329308 4.690821 1.076284 0.000000 11 C 3.328129 3.460791 4.240799 1.507903 2.205939 12 H 4.285601 4.297357 5.252646 2.141400 2.427117 13 H 3.677877 4.061922 4.415996 2.141721 3.045270 14 C 3.124397 3.063632 3.652081 1.316278 2.073567 15 H 3.063632 3.349632 3.380298 2.090733 3.040718 16 H 3.652081 3.380298 4.039313 2.093369 2.419965 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493463 3.320267 2.682635 0.000000 15 H 2.743061 3.699317 2.535901 1.072831 0.000000 16 H 3.478420 4.208014 3.742575 1.073840 1.822985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7388252 3.1538452 2.1493769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2989000210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000024 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686065320 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-04 7.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.75D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287218 0.001436773 0.000348082 2 1 -0.000011645 0.000018852 0.000147403 3 6 -0.001096284 -0.000447589 -0.001015463 4 1 -0.000285405 -0.000058334 -0.000054470 5 1 -0.000049106 -0.000161758 -0.000233835 6 6 -0.000061269 0.005274152 0.000645525 7 1 -0.000015162 0.000559089 -0.000059647 8 1 0.000012865 0.000590195 0.000222405 9 6 0.000287218 -0.001436773 0.000348082 10 1 0.000011645 -0.000018852 0.000147403 11 6 0.001096284 0.000447589 -0.001015463 12 1 0.000285405 0.000058334 -0.000054470 13 1 0.000049106 0.000161758 -0.000233835 14 6 0.000061269 -0.005274152 0.000645525 15 1 0.000015162 -0.000559089 -0.000059647 16 1 -0.000012865 -0.000590194 0.000222405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274152 RMS 0.001187541 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009084705 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.59933 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271761 1.491295 -0.010989 2 1 0 1.239319 1.947561 0.108128 3 6 0 -0.258838 0.737744 1.182645 4 1 0 0.059629 1.218696 2.101455 5 1 0 -1.342794 0.728842 1.171884 6 6 0 -0.341243 1.551639 -1.174192 7 1 0 -1.298886 1.094252 -1.332571 8 1 0 0.090574 2.055012 -2.018699 9 6 0 -0.271761 -1.491295 -0.010989 10 1 0 -1.239319 -1.947561 0.108128 11 6 0 0.258838 -0.737744 1.182645 12 1 0 -0.059629 -1.218696 2.101455 13 1 0 1.342794 -0.728842 1.171884 14 6 0 0.341243 -1.551639 -1.174192 15 1 0 1.298886 -1.094252 -1.332571 16 1 0 -0.090574 -2.055012 -2.018699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205157 0.000000 4 H 2.140497 2.428223 1.084872 0.000000 5 H 2.141801 3.046992 1.084047 1.752384 0.000000 6 C 1.316228 2.073469 2.494774 3.316838 2.680331 7 H 2.090731 3.040762 2.745016 3.695075 2.531352 8 H 2.093205 2.419619 3.479352 4.204290 3.740734 9 C 3.031709 3.758096 2.528546 3.451998 2.734101 10 H 3.758096 4.616884 3.053980 3.960531 2.881912 11 C 2.528546 3.053980 1.563667 2.170611 2.171685 12 H 3.451998 3.960531 2.170611 2.440308 2.510682 13 H 2.734101 2.881912 2.171685 2.510682 3.055688 14 C 3.258423 3.833443 3.340068 4.299294 3.679762 15 H 3.080036 3.366272 3.479803 4.321808 4.071172 16 H 4.091269 4.723621 4.251636 5.264541 4.415622 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823302 0.000000 9 C 3.258423 3.080036 4.091269 0.000000 10 H 3.833443 3.366272 4.723621 1.076353 0.000000 11 C 3.340068 3.479803 4.251636 1.508024 2.205157 12 H 4.299294 4.321808 5.264541 2.140497 2.428223 13 H 3.679762 4.071172 4.415622 2.141801 3.046992 14 C 3.177439 3.117026 3.712675 1.316228 2.073469 15 H 3.117026 3.396759 3.442188 2.090731 3.040762 16 H 3.712675 3.442188 4.114014 2.093205 2.419619 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494774 3.316838 2.680331 0.000000 15 H 2.745016 3.695075 2.531352 1.073017 0.000000 16 H 3.479352 4.204290 3.740734 1.073798 1.823302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7632269 3.0969750 2.1290123 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8732154530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859432 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-04 7.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284106 0.001204128 0.000288284 2 1 -0.000012777 -0.000006700 0.000124029 3 6 -0.001034042 -0.000410563 -0.000916556 4 1 -0.000268144 -0.000057411 -0.000059232 5 1 -0.000034632 -0.000149871 -0.000215874 6 6 -0.000020397 0.004586458 0.000622732 7 1 -0.000009111 0.000508179 -0.000043453 8 1 0.000023455 0.000500166 0.000200069 9 6 0.000284106 -0.001204128 0.000288284 10 1 0.000012777 0.000006700 0.000124029 11 6 0.001034042 0.000410563 -0.000916556 12 1 0.000268144 0.000057411 -0.000059232 13 1 0.000034632 0.000149871 -0.000215874 14 6 0.000020397 -0.004586458 0.000622732 15 1 0.000009111 -0.000508179 -0.000043453 16 1 -0.000023455 -0.000500166 0.000200069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586458 RMS 0.001037444 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010825360 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.91370 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270428 1.498059 -0.008573 2 1 0 1.240534 1.947232 0.117225 3 6 0 -0.264932 0.735146 1.177035 4 1 0 0.041477 1.216170 2.100012 5 1 0 -1.348691 0.717916 1.156629 6 6 0 -0.341692 1.578525 -1.170964 7 1 0 -1.302000 1.128782 -1.336107 8 1 0 0.093564 2.091308 -2.007964 9 6 0 -0.270428 -1.498059 -0.008573 10 1 0 -1.240534 -1.947232 0.117225 11 6 0 0.264932 -0.735146 1.177035 12 1 0 -0.041477 -1.216170 2.100012 13 1 0 1.348691 -0.717916 1.156629 14 6 0 0.341692 -1.578525 -1.170964 15 1 0 1.302000 -1.128782 -1.336107 16 1 0 -0.093564 -2.091308 -2.007964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508083 2.204263 0.000000 4 H 2.139628 2.429740 1.084968 0.000000 5 H 2.141931 3.048880 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496053 3.313217 2.678131 7 H 2.090752 3.040808 2.747061 3.690458 2.526801 8 H 2.093034 2.419241 3.480217 4.200481 3.739112 9 C 3.044545 3.764155 2.528419 3.451153 2.725966 10 H 3.764155 4.617635 3.044693 3.947418 2.862703 11 C 2.528419 3.044693 1.562855 2.170128 2.171539 12 H 3.451153 3.947418 2.170128 2.433754 2.517830 13 H 2.725966 2.862703 2.171539 2.517830 3.055729 14 C 3.289621 3.859833 3.351742 4.312741 3.680859 15 H 3.118779 3.402618 3.499341 4.346795 4.080464 16 H 4.124756 4.754582 4.261740 5.275709 4.413811 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823581 0.000000 9 C 3.289621 3.118779 4.124756 0.000000 10 H 3.859833 3.402618 4.754582 1.076423 0.000000 11 C 3.351742 3.499341 4.261740 1.508083 2.204263 12 H 4.312741 4.346795 5.275709 2.139628 2.429740 13 H 3.680859 4.080464 4.413811 2.141931 3.048880 14 C 3.230167 3.171515 3.772242 1.316176 2.073359 15 H 3.171515 3.446362 3.504381 2.090752 3.040808 16 H 3.772242 3.504381 4.186799 2.093034 2.419241 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496053 3.313217 2.678131 0.000000 15 H 2.747061 3.690458 2.526801 1.073188 0.000000 16 H 3.480217 4.200481 3.739112 1.073761 1.823581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888972 3.0421129 2.1093295 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4682707864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553980 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-04 7.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273865 0.001007785 0.000224495 2 1 -0.000015542 -0.000024231 0.000101209 3 6 -0.000943687 -0.000369042 -0.000819838 4 1 -0.000244740 -0.000056461 -0.000063057 5 1 -0.000019802 -0.000134380 -0.000195004 6 6 -0.000003217 0.003977838 0.000599980 7 1 -0.000002737 0.000458578 -0.000028054 8 1 0.000027166 0.000423658 0.000180268 9 6 0.000273865 -0.001007785 0.000224495 10 1 0.000015542 0.000024231 0.000101209 11 6 0.000943687 0.000369042 -0.000819838 12 1 0.000244740 0.000056461 -0.000063057 13 1 0.000019802 0.000134380 -0.000195004 14 6 0.000003217 -0.003977838 0.000599980 15 1 0.000002737 -0.000458578 -0.000028054 16 1 -0.000027166 -0.000423658 0.000180268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977838 RMS 0.000903270 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012990051 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.22808 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269012 1.504526 -0.006229 2 1 0 1.242002 1.945739 0.125914 3 6 0 -0.271180 0.732483 1.171261 4 1 0 0.022897 1.213537 2.098327 5 1 0 -1.354574 0.706745 1.140966 6 6 0 -0.342152 1.605312 -1.167477 7 1 0 -1.305492 1.164189 -1.339094 8 1 0 0.096944 2.126826 -1.997000 9 6 0 -0.269012 -1.504526 -0.006229 10 1 0 -1.242002 -1.945739 0.125914 11 6 0 0.271180 -0.732483 1.171261 12 1 0 -0.022897 -1.213537 2.098327 13 1 0 1.354574 -0.706745 1.140966 14 6 0 0.342152 -1.605312 -1.167477 15 1 0 1.305492 -1.164189 -1.339094 16 1 0 -0.096944 -2.126826 -1.997000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203284 0.000000 4 H 2.138786 2.431615 1.085056 0.000000 5 H 2.142088 3.050842 1.084123 1.752371 0.000000 6 C 1.316121 2.073232 2.497311 3.309415 2.676066 7 H 2.090794 3.040854 2.749192 3.685501 2.522372 8 H 2.092852 2.418825 3.481032 4.196580 3.737695 9 C 3.056774 3.768946 2.527983 3.449962 2.717392 10 H 3.768946 4.616695 3.034488 3.933371 2.842301 11 C 2.527983 3.034488 1.562139 2.169813 2.171490 12 H 3.449962 3.933371 2.169813 2.427507 2.525349 13 H 2.717392 2.842301 2.171490 2.525349 3.055721 14 C 3.320383 3.884914 3.363206 4.325889 3.681493 15 H 3.157983 3.438304 3.519253 4.372013 4.089870 16 H 4.157381 4.783861 4.271286 5.286218 4.411075 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823825 0.000000 9 C 3.320383 3.157983 4.157381 0.000000 10 H 3.884914 3.438304 4.783861 1.076494 0.000000 11 C 3.363206 3.519253 4.271286 1.508092 2.203284 12 H 4.325889 4.372013 5.286218 2.138786 2.431615 13 H 3.681493 4.089870 4.411075 2.142088 3.050842 14 C 3.282740 3.227122 3.831070 1.316121 2.073232 15 H 3.227122 3.498368 3.567101 2.090794 3.040854 16 H 3.831070 3.567101 4.258069 2.092852 2.418825 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497311 3.309415 2.676066 0.000000 15 H 2.749192 3.685501 2.522372 1.073343 0.000000 16 H 3.481032 4.196580 3.737695 1.073727 1.823825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8159095 2.9889600 2.0902036 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0809270372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688158409 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-04 7.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-08 3.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257087 0.000844635 0.000158205 2 1 -0.000018910 -0.000034906 0.000079059 3 6 -0.000831256 -0.000322599 -0.000726410 4 1 -0.000216297 -0.000054845 -0.000065180 5 1 -0.000006154 -0.000116134 -0.000171940 6 6 -0.000004954 0.003436444 0.000577332 7 1 0.000003146 0.000410268 -0.000013398 8 1 0.000025549 0.000358185 0.000162332 9 6 0.000257087 -0.000844636 0.000158205 10 1 0.000018910 0.000034906 0.000079059 11 6 0.000831257 0.000322599 -0.000726410 12 1 0.000216297 0.000054845 -0.000065180 13 1 0.000006154 0.000116134 -0.000171940 14 6 0.000004954 -0.003436444 0.000577332 15 1 -0.000003146 -0.000410268 -0.000013398 16 1 -0.000025549 -0.000358185 0.000162332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436444 RMS 0.000782584 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015503630 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.54247 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267557 1.510750 -0.004031 2 1 0 1.243702 1.943277 0.133993 3 6 0 -0.277394 0.729813 1.165342 4 1 0 0.004379 1.210782 2.096360 5 1 0 -1.360262 0.695654 1.125158 6 6 0 -0.342762 1.632073 -1.163692 7 1 0 -1.309438 1.200405 -1.341358 8 1 0 0.100365 2.161780 -1.985808 9 6 0 -0.267557 -1.510750 -0.004031 10 1 0 -1.243702 -1.943277 0.133993 11 6 0 0.277394 -0.729813 1.165342 12 1 0 -0.004379 -1.210782 2.096360 13 1 0 1.360262 -0.695654 1.125158 14 6 0 0.342762 -1.632073 -1.163692 15 1 0 1.309438 -1.200405 -1.341358 16 1 0 -0.100365 -2.161780 -1.985808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202251 0.000000 4 H 2.137963 2.433794 1.085137 0.000000 5 H 2.142252 3.052801 1.084151 1.752380 0.000000 6 C 1.316064 2.073090 2.498550 3.305440 2.674140 7 H 2.090854 3.040895 2.751385 3.680235 2.518146 8 H 2.092662 2.418372 3.481807 4.192578 3.736451 9 C 3.068520 3.772699 2.527381 3.448526 2.708744 10 H 3.772699 4.614377 3.023713 3.918759 2.821338 11 C 2.527381 3.023713 1.561505 2.169618 2.171518 12 H 3.448526 3.918759 2.169618 2.421580 2.533013 13 H 2.708744 2.821338 2.171518 2.533013 3.055649 14 C 3.350793 3.908811 3.374537 4.338695 3.682043 15 H 3.197550 3.473286 3.539396 4.397148 4.099517 16 H 4.189307 4.811607 4.280467 5.296154 4.407991 6 7 8 9 10 6 C 0.000000 7 H 1.073483 0.000000 8 H 1.073697 1.824035 0.000000 9 C 3.350793 3.197550 4.189307 0.000000 10 H 3.908811 3.473286 4.811607 1.076563 0.000000 11 C 3.374537 3.539396 4.280467 1.508068 2.202251 12 H 4.338695 4.397148 5.296154 2.137963 2.433794 13 H 3.682043 4.099517 4.407991 2.142252 3.052801 14 C 3.335355 3.283940 3.889467 1.316064 2.073090 15 H 3.283940 3.552802 3.630629 2.090854 3.040895 16 H 3.889467 3.630629 4.328218 2.092662 2.418372 11 12 13 14 15 11 C 0.000000 12 H 1.085137 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498550 3.305440 2.674140 0.000000 15 H 2.751385 3.680235 2.518146 1.073483 0.000000 16 H 3.481807 4.192578 3.736451 1.073697 1.824035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8443619 2.9371845 2.0714919 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7074528224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680712 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-04 7.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234781 0.000708689 0.000090745 2 1 -0.000022044 -0.000040436 0.000057653 3 6 -0.000704535 -0.000272320 -0.000636884 4 1 -0.000184409 -0.000052009 -0.000065041 5 1 0.000005003 -0.000096292 -0.000147620 6 6 -0.000020826 0.002952067 0.000554982 7 1 0.000007974 0.000363614 0.000000581 8 1 0.000020285 0.000301648 0.000145584 9 6 0.000234781 -0.000708689 0.000090745 10 1 0.000022044 0.000040436 0.000057653 11 6 0.000704535 0.000272320 -0.000636884 12 1 0.000184409 0.000052008 -0.000065041 13 1 -0.000005003 0.000096292 -0.000147620 14 6 0.000020826 -0.002952067 0.000554982 15 1 -0.000007974 -0.000363614 0.000000581 16 1 -0.000020285 -0.000301648 0.000145584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952067 RMS 0.000673524 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018305637 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.85685 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266119 1.516774 -0.002063 2 1 0 1.245667 1.939971 0.141208 3 6 0 -0.283379 0.727209 1.159302 4 1 0 -0.013558 1.207913 2.094077 5 1 0 -1.365585 0.684989 1.109489 6 6 0 -0.343687 1.658884 -1.159565 7 1 0 -1.313983 1.237419 -1.342670 8 1 0 0.103453 2.196343 -1.974408 9 6 0 -0.266119 -1.516774 -0.002063 10 1 0 -1.245667 -1.939971 0.141208 11 6 0 0.283379 -0.727209 1.159302 12 1 0 0.013558 -1.207913 2.094077 13 1 0 1.365585 -0.684989 1.109489 14 6 0 0.343687 -1.658884 -1.159565 15 1 0 1.313983 -1.237419 -1.342670 16 1 0 -0.103453 -2.196343 -1.974408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201201 0.000000 4 H 2.137152 2.436237 1.085211 0.000000 5 H 2.142399 3.054698 1.084174 1.752381 0.000000 6 C 1.316005 2.072936 2.499760 3.301294 2.672331 7 H 2.090930 3.040934 2.753602 3.674670 2.514145 8 H 2.092466 2.417893 3.482546 4.188466 3.735329 9 C 3.079885 3.775594 2.526763 3.446956 2.700395 10 H 3.775594 4.610931 3.012700 3.903967 2.800422 11 C 2.526763 3.012700 1.560944 2.169486 2.171605 12 H 3.446956 3.903967 2.169486 2.415977 2.540575 13 H 2.700395 2.800422 2.171605 2.540575 3.055508 14 C 3.380922 3.931581 3.385823 4.351130 3.682928 15 H 3.237410 3.507472 3.559662 4.421904 4.109601 16 H 4.220659 4.837875 4.289483 5.305619 4.405164 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824213 0.000000 9 C 3.380922 3.237410 4.220659 0.000000 10 H 3.931581 3.507472 4.837875 1.076631 0.000000 11 C 3.385823 3.559662 4.289483 1.508023 2.201201 12 H 4.351130 4.421904 5.305619 2.137152 2.436237 13 H 3.682928 4.109601 4.405164 2.142399 3.054698 14 C 3.388226 3.342151 3.947715 1.316005 2.072936 15 H 3.342151 3.609851 3.695293 2.090930 3.040934 16 H 3.947715 3.695293 4.397555 2.092466 2.417893 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499760 3.301294 2.672331 0.000000 15 H 2.753602 3.674670 2.514145 1.073608 0.000000 16 H 3.482546 4.188466 3.735329 1.073669 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8743547 2.8864826 2.0530637 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3442088651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689128041 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-04 7.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208444 0.000592891 0.000023198 2 1 -0.000024579 -0.000042804 0.000036993 3 6 -0.000572158 -0.000220354 -0.000551596 4 1 -0.000150957 -0.000047597 -0.000062367 5 1 0.000012776 -0.000076160 -0.000123061 6 6 -0.000046033 0.002516553 0.000533441 7 1 0.000011632 0.000319315 0.000013985 8 1 0.000013062 0.000252395 0.000129407 9 6 0.000208444 -0.000592891 0.000023198 10 1 0.000024579 0.000042804 0.000036993 11 6 0.000572158 0.000220354 -0.000551596 12 1 0.000150957 0.000047597 -0.000062367 13 1 -0.000012776 0.000076160 -0.000123060 14 6 0.000046033 -0.002516553 0.000533441 15 1 -0.000011632 -0.000319315 0.000013985 16 1 -0.000013062 -0.000252395 0.000129407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516553 RMS 0.000574897 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021414624 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.17123 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264772 1.522600 -0.000434 2 1 0 1.247994 1.935813 0.147228 3 6 0 -0.288937 0.724751 1.153174 4 1 0 -0.030374 1.204971 2.091453 5 1 0 -1.370388 0.675105 1.094261 6 6 0 -0.345119 1.685810 -1.155039 7 1 0 -1.319351 1.275294 -1.342729 8 1 0 0.105824 2.230609 -1.962845 9 6 0 -0.264772 -1.522600 -0.000434 10 1 0 -1.247994 -1.935813 0.147228 11 6 0 0.288937 -0.724751 1.153174 12 1 0 0.030374 -1.204971 2.091453 13 1 0 1.370388 -0.675105 1.094261 14 6 0 0.345119 -1.685810 -1.155039 15 1 0 1.319351 -1.275294 -1.342729 16 1 0 -0.105824 -2.230609 -1.962845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200172 0.000000 4 H 2.136350 2.438928 1.085281 0.000000 5 H 2.142511 3.056499 1.084192 1.752366 0.000000 6 C 1.315948 2.072779 2.500927 3.296965 2.670590 7 H 2.091020 3.040974 2.755791 3.668789 2.510330 8 H 2.092271 2.417409 3.483248 4.184234 3.734259 9 C 3.090899 3.777683 2.526258 3.445370 2.692703 10 H 3.777683 4.606457 3.001719 3.889362 2.780062 11 C 2.526258 3.001719 1.560447 2.169368 2.171734 12 H 3.445370 3.889362 2.169368 2.410708 2.547786 13 H 2.692703 2.780062 2.171734 2.547786 3.055310 14 C 3.410786 3.953129 3.397157 4.363178 3.684594 15 H 3.277515 3.540659 3.579987 4.446019 4.120398 16 H 4.251467 4.862540 4.298518 5.314719 4.403203 6 7 8 9 10 6 C 0.000000 7 H 1.073722 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.410786 3.277515 4.251467 0.000000 10 H 3.953129 3.540659 4.862540 1.076696 0.000000 11 C 3.397157 3.579987 4.298518 1.507968 2.200172 12 H 4.363178 4.446019 5.314719 2.136350 2.438928 13 H 3.684594 4.120398 4.403203 2.142511 3.056499 14 C 3.441547 3.402032 4.006014 1.315948 2.072779 15 H 3.402032 3.669911 3.761455 2.091020 3.040974 16 H 4.006014 3.761455 4.466235 2.092271 2.417409 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084192 1.752366 0.000000 14 C 2.500927 3.296965 2.670590 0.000000 15 H 2.755791 3.668789 2.510330 1.073722 0.000000 16 H 3.483248 4.184234 3.734259 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9059600 2.8366403 2.0348312 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9883654564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689507249 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-04 7.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180130 0.000490896 -0.000043776 2 1 -0.000026800 -0.000043917 0.000017015 3 6 -0.000442438 -0.000169473 -0.000470834 4 1 -0.000117824 -0.000041512 -0.000057155 5 1 0.000016760 -0.000057015 -0.000099220 6 6 -0.000075889 0.002124070 0.000513615 7 1 0.000014713 0.000278306 0.000027007 8 1 0.000005422 0.000209281 0.000113348 9 6 0.000180130 -0.000490896 -0.000043776 10 1 0.000026800 0.000043917 0.000017015 11 6 0.000442438 0.000169473 -0.000470834 12 1 0.000117824 0.000041512 -0.000057155 13 1 -0.000016760 0.000057015 -0.000099220 14 6 0.000075889 -0.002124070 0.000513615 15 1 -0.000014713 -0.000278306 0.000027007 16 1 -0.000005422 -0.000209281 0.000113348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124070 RMS 0.000486184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025033782 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.48558 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263599 1.528164 0.000727 2 1 0 1.250858 1.930609 0.151621 3 6 0 -0.293873 0.722523 1.147010 4 1 0 -0.045516 1.202044 2.088476 5 1 0 -1.374536 0.666358 1.079809 6 6 0 -0.347276 1.712880 -1.150051 7 1 0 -1.325856 1.314175 -1.341152 8 1 0 0.107091 2.264556 -1.951208 9 6 0 -0.263599 -1.528164 0.000727 10 1 0 -1.250858 -1.930609 0.151621 11 6 0 0.293873 -0.722523 1.147010 12 1 0 0.045516 -1.202044 2.088476 13 1 0 1.374536 -0.666358 1.079809 14 6 0 0.347276 -1.712880 -1.150051 15 1 0 1.325856 -1.314175 -1.341152 16 1 0 -0.107091 -2.264556 -1.951208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199197 0.000000 4 H 2.135557 2.441885 1.085348 0.000000 5 H 2.142571 3.058195 1.084207 1.752331 0.000000 6 C 1.315894 2.072628 2.502029 3.292426 2.668847 7 H 2.091123 3.041023 2.757896 3.662539 2.506608 8 H 2.092084 2.416943 3.483905 4.179865 3.733164 9 C 3.101464 3.778818 2.525960 3.443878 2.685988 10 H 3.778818 4.600825 2.990941 3.875278 2.760628 11 C 2.525960 2.990941 1.560000 2.169217 2.171887 12 H 3.443878 3.875278 2.169217 2.405812 2.554386 13 H 2.685988 2.760628 2.171887 2.554386 3.055083 14 C 3.440299 3.973138 3.408628 4.374829 3.687504 15 H 3.317819 3.572481 3.600363 4.469270 4.132273 16 H 4.281610 4.885215 4.307723 5.323547 4.402696 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824481 0.000000 9 C 3.440299 3.317819 4.281610 0.000000 10 H 3.973138 3.572481 4.885215 1.076760 0.000000 11 C 3.408628 3.600363 4.307723 1.507912 2.199197 12 H 4.374829 4.469270 5.323547 2.135557 2.441885 13 H 3.687504 4.132273 4.402696 2.142571 3.058195 14 C 3.495459 3.463951 4.064423 1.315894 2.072628 15 H 3.463951 3.733605 3.829474 2.091123 3.041023 16 H 4.064423 3.829474 4.534173 2.092084 2.416943 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752331 0.000000 14 C 2.502029 3.292426 2.668847 0.000000 15 H 2.757896 3.662539 2.506608 1.073827 0.000000 16 H 3.483905 4.179865 3.733164 1.073615 1.824481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9391845 2.7875868 2.0167766 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6385465920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825314 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-04 7.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152223 0.000398666 -0.000109921 2 1 -0.000029858 -0.000045327 -0.000002461 3 6 -0.000322387 -0.000122420 -0.000395005 4 1 -0.000086654 -0.000033938 -0.000049653 5 1 0.000017066 -0.000039913 -0.000076892 6 6 -0.000106014 0.001771100 0.000496898 7 1 0.000018639 0.000241591 0.000039944 8 1 -0.000001370 0.000171721 0.000097089 9 6 0.000152223 -0.000398666 -0.000109921 10 1 0.000029858 0.000045327 -0.000002461 11 6 0.000322387 0.000122420 -0.000395005 12 1 0.000086654 0.000033938 -0.000049653 13 1 -0.000017066 0.000039913 -0.000076892 14 6 0.000106014 -0.001771100 0.000496898 15 1 -0.000018639 -0.000241591 0.000039944 16 1 0.000001370 -0.000171721 0.000097089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771100 RMS 0.000407491 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029763234 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.79990 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262691 1.533321 0.001255 2 1 0 1.254492 1.923961 0.153841 3 6 0 -0.297990 0.720611 1.140893 4 1 0 -0.058400 1.199265 2.085146 5 1 0 -1.377908 0.659107 1.066517 6 6 0 -0.350394 1.740067 -1.144534 7 1 0 -1.333887 1.354265 -1.337464 8 1 0 0.106879 2.298008 -1.939639 9 6 0 -0.262691 -1.533321 0.001255 10 1 0 -1.254492 -1.923961 0.153841 11 6 0 0.297990 -0.720611 1.140893 12 1 0 0.058400 -1.199265 2.085146 13 1 0 1.377908 -0.659107 1.066517 14 6 0 0.350394 -1.740067 -1.144534 15 1 0 1.333887 -1.354265 -1.337464 16 1 0 -0.106879 -2.298008 -1.939639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507857 2.198301 0.000000 4 H 2.134782 2.445161 1.085416 0.000000 5 H 2.142568 3.059798 1.084222 1.752278 0.000000 6 C 1.315846 2.072499 2.503040 3.287637 2.667022 7 H 2.091241 3.041093 2.759864 3.655838 2.502859 8 H 2.091911 2.416523 3.484505 4.175338 3.731965 9 C 3.111321 3.778614 2.525911 3.442581 2.680528 10 H 3.778614 4.593638 2.980424 3.862010 2.742344 11 C 2.525911 2.980424 1.559587 2.168998 2.172047 12 H 3.442581 3.862010 2.168998 2.401373 2.560104 13 H 2.680528 2.742344 2.172047 2.560104 3.054867 14 C 3.469236 3.991024 3.420309 4.386071 3.692128 15 H 3.358241 3.602368 3.620826 4.491463 4.145675 16 H 4.310769 4.905202 4.317205 5.332182 4.404204 6 7 8 9 10 6 C 0.000000 7 H 1.073929 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.469236 3.358241 4.310769 0.000000 10 H 3.991024 3.602368 4.905202 1.076825 0.000000 11 C 3.420309 3.620826 4.317205 1.507857 2.198301 12 H 4.386071 4.491463 5.332182 2.134782 2.445161 13 H 3.692128 4.145675 4.404204 2.142568 3.059798 14 C 3.549992 3.528302 4.122808 1.315846 2.072499 15 H 3.528302 3.801729 3.899648 2.091241 3.041093 16 H 4.122808 3.899648 4.600984 2.091911 2.416523 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503040 3.287637 2.667022 0.000000 15 H 2.759864 3.655838 2.502859 1.073929 0.000000 16 H 3.484505 4.175338 3.731965 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9739233 2.7394384 1.9989707 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2952947461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089615 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127104 0.000315348 -0.000175246 2 1 -0.000035869 -0.000048071 -0.000021691 3 6 -0.000216988 -0.000081460 -0.000324783 4 1 -0.000058701 -0.000025340 -0.000040353 5 1 0.000014309 -0.000025555 -0.000056683 6 6 -0.000132685 0.001456189 0.000485008 7 1 0.000025817 0.000210136 0.000053222 8 1 -0.000006512 0.000139593 0.000080526 9 6 0.000127104 -0.000315348 -0.000175246 10 1 0.000035869 0.000048071 -0.000021691 11 6 0.000216988 0.000081460 -0.000324783 12 1 0.000058701 0.000025340 -0.000040353 13 1 -0.000014309 0.000025555 -0.000056683 14 6 0.000132684 -0.001456189 0.000485008 15 1 -0.000025817 -0.000210136 0.000053222 16 1 0.000006512 -0.000139593 0.000080525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456189 RMS 0.000339507 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036999815 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 9.11415 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262139 1.537844 0.000963 2 1 0 1.259150 1.915309 0.153237 3 6 0 -0.301097 0.719102 1.134940 4 1 0 -0.068416 1.196811 2.081480 5 1 0 -1.380395 0.653701 1.054840 6 6 0 -0.354708 1.767253 -1.138430 7 1 0 -1.343846 1.395748 -1.331131 8 1 0 0.104840 2.330617 -1.928342 9 6 0 -0.262139 -1.537844 0.000963 10 1 0 -1.259150 -1.915309 0.153237 11 6 0 0.301097 -0.719102 1.134940 12 1 0 0.068416 -1.196811 2.081480 13 1 0 1.380395 -0.653701 1.054840 14 6 0 0.354708 -1.767253 -1.138430 15 1 0 1.343846 -1.395748 -1.331131 16 1 0 -0.104840 -2.330617 -1.928342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197504 0.000000 4 H 2.134038 2.448834 1.085487 0.000000 5 H 2.142495 3.061330 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503939 3.282558 2.665045 7 H 2.091376 3.041197 2.761646 3.648590 2.498966 8 H 2.091758 2.416172 3.485035 4.170636 3.730596 9 C 3.120051 3.776476 2.526109 3.441571 2.676569 10 H 3.776476 4.584264 2.970139 3.849838 2.725326 11 C 2.526109 2.970139 1.559188 2.168685 2.172193 12 H 3.441571 3.849838 2.168685 2.397529 2.564651 13 H 2.676569 2.725326 2.172193 2.564651 3.054712 14 C 3.497206 4.005956 3.432237 4.396877 3.698924 15 H 3.398607 3.629549 3.641420 4.512401 4.161081 16 H 4.338419 4.921517 4.327009 5.340669 4.408240 6 7 8 9 10 6 C 0.000000 7 H 1.074032 0.000000 8 H 1.073557 1.824646 0.000000 9 C 3.497206 3.398607 4.338419 0.000000 10 H 4.005956 3.629549 4.921517 1.076893 0.000000 11 C 3.432237 3.641420 4.327009 1.507806 2.197504 12 H 4.396877 4.512401 5.340669 2.134038 2.448834 13 H 3.698924 4.161081 4.408240 2.142495 3.061330 14 C 3.604997 3.595386 4.180782 1.315806 2.072405 15 H 3.595386 3.875067 3.972102 2.091376 3.041197 16 H 4.180782 3.972102 4.665948 2.091758 2.416172 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503939 3.282558 2.665045 0.000000 15 H 2.761646 3.648590 2.498966 1.074032 0.000000 16 H 3.485035 4.170636 3.730596 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0099131 2.6925266 1.9815817 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9612784923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000069 Rot= 1.000000 0.000000 0.000000 0.000144 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690308061 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 7.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106625 0.000243039 -0.000239351 2 1 -0.000047804 -0.000052738 -0.000040904 3 6 -0.000129125 -0.000048008 -0.000261078 4 1 -0.000034842 -0.000016530 -0.000030127 5 1 0.000009695 -0.000014206 -0.000039056 6 6 -0.000153244 0.001179483 0.000479369 7 1 0.000039455 0.000184801 0.000067300 8 1 -0.000009814 0.000112940 0.000063848 9 6 0.000106625 -0.000243039 -0.000239351 10 1 0.000047804 0.000052738 -0.000040904 11 6 0.000129125 0.000048008 -0.000261078 12 1 0.000034842 0.000016530 -0.000030127 13 1 -0.000009695 0.000014206 -0.000039056 14 6 0.000153244 -0.001179483 0.000479369 15 1 -0.000039455 -0.000184801 0.000067300 16 1 0.000009814 -0.000112940 0.000063848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179483 RMS 0.000283391 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049395951 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.42833 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262012 1.541461 -0.000341 2 1 0 1.265021 1.904067 0.149155 3 6 0 -0.303021 0.718071 1.129305 4 1 0 -0.074977 1.194876 2.077516 5 1 0 -1.381910 0.650451 1.045270 6 6 0 -0.360394 1.794200 -1.131711 7 1 0 -1.356036 1.438676 -1.321650 8 1 0 0.100709 2.361878 -1.917579 9 6 0 -0.262012 -1.541461 -0.000341 10 1 0 -1.265021 -1.904067 0.149155 11 6 0 0.303021 -0.718071 1.129305 12 1 0 0.074977 -1.194876 2.077516 13 1 0 1.381910 -0.650451 1.045270 14 6 0 0.360394 -1.794200 -1.131711 15 1 0 1.356036 -1.438676 -1.321650 16 1 0 -0.100709 -2.361878 -1.917579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507757 2.196824 0.000000 4 H 2.133347 2.452982 1.085565 0.000000 5 H 2.142355 3.062813 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504703 3.277162 2.662876 7 H 2.091531 3.041347 2.763203 3.640725 2.494851 8 H 2.091627 2.415906 3.485484 4.165758 3.729023 9 C 3.127140 3.771716 2.526512 3.440932 2.674313 10 H 3.771716 4.571980 2.960025 3.839041 2.709658 11 C 2.526512 2.960025 1.558779 2.168261 2.172305 12 H 3.440932 3.839041 2.168261 2.394453 2.567739 13 H 2.674313 2.709658 2.172305 2.567739 3.054676 14 C 3.523678 4.016983 3.444390 4.407183 3.708259 15 H 3.438599 3.653147 3.662132 4.531857 4.178889 16 H 4.363876 4.933041 4.337109 5.349013 4.415209 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.523678 3.438599 4.363876 0.000000 10 H 4.016983 3.653147 4.933041 1.076967 0.000000 11 C 3.444390 3.662132 4.337109 1.507757 2.196824 12 H 4.407183 4.531857 5.349013 2.133347 2.452982 13 H 3.708259 4.178889 4.415209 2.142355 3.062813 14 C 3.660075 3.665200 4.237689 1.315775 2.072356 15 H 3.665200 3.954047 4.046627 2.091531 3.041347 16 H 4.237689 4.046627 4.728048 2.091627 2.415906 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504703 3.277162 2.662876 0.000000 15 H 2.763203 3.640725 2.494851 1.074140 0.000000 16 H 3.485484 4.165758 3.729023 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0467093 2.6473879 1.9648607 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6410807140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000107 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488995 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-08 3.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091571 0.000185205 -0.000300532 2 1 -0.000068760 -0.000059476 -0.000059975 3 6 -0.000059899 -0.000022497 -0.000204771 4 1 -0.000015695 -0.000008680 -0.000020431 5 1 0.000005158 -0.000005677 -0.000024391 6 6 -0.000166503 0.000942113 0.000480054 7 1 0.000062755 0.000166091 0.000082298 8 1 -0.000011849 0.000091605 0.000047747 9 6 0.000091571 -0.000185205 -0.000300533 10 1 0.000068760 0.000059476 -0.000059975 11 6 0.000059899 0.000022497 -0.000204771 12 1 0.000015695 0.000008680 -0.000020431 13 1 -0.000005158 0.000005677 -0.000024391 14 6 0.000166503 -0.000942113 0.000480054 15 1 -0.000062755 -0.000166091 0.000082298 16 1 0.000011849 -0.000091605 0.000047747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942113 RMS 0.000240412 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070734540 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.74243 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262326 1.543932 -0.002792 2 1 0 1.272115 1.889835 0.141121 3 6 0 -0.303659 0.717566 1.124141 4 1 0 -0.077675 1.193630 2.073318 5 1 0 -1.382411 0.649533 1.038228 6 6 0 -0.367492 1.820574 -1.124401 7 1 0 -1.370485 1.482846 -1.308706 8 1 0 0.094388 2.391233 -1.907609 9 6 0 -0.262326 -1.543932 -0.002792 10 1 0 -1.272115 -1.889835 0.141121 11 6 0 0.303659 -0.717566 1.124141 12 1 0 0.077675 -1.193630 2.073318 13 1 0 1.382411 -0.649533 1.038228 14 6 0 0.367492 -1.820574 -1.124401 15 1 0 1.370485 -1.482846 -1.308706 16 1 0 -0.094388 -2.391233 -1.907609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.507713 2.196271 0.000000 4 H 2.132732 2.457645 1.085653 0.000000 5 H 2.142157 3.064256 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505323 3.271461 2.660520 7 H 2.091702 3.041542 2.764510 3.632230 2.490513 8 H 2.091518 2.415727 3.485844 4.160726 3.727253 9 C 3.132119 3.763772 2.527066 3.440723 2.673874 10 H 3.763772 4.556206 2.950046 3.829860 2.695432 11 C 2.527066 2.950046 1.558345 2.167722 2.172366 12 H 3.440723 3.829860 2.167722 2.392308 2.569145 13 H 2.673874 2.695432 2.172366 2.569145 3.054802 14 C 3.548094 4.023310 3.456666 4.416900 3.720289 15 H 3.477760 3.672418 3.682841 4.549591 4.199236 16 H 4.386468 4.938843 4.347405 5.357173 4.425293 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.548094 3.477760 4.386468 0.000000 10 H 4.023310 3.672418 4.938843 1.077049 0.000000 11 C 3.456666 3.682841 4.347405 1.507713 2.196271 12 H 4.416900 4.549591 5.357173 2.132732 2.457645 13 H 3.720289 4.199236 4.425293 2.142157 3.064256 14 C 3.714587 3.737261 4.292705 1.315753 2.072354 15 H 3.737261 4.038348 4.122572 2.091702 3.041542 16 H 4.292705 4.122572 4.786190 2.091518 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505323 3.271461 2.660520 0.000000 15 H 2.764510 3.632230 2.490513 1.074256 0.000000 16 H 3.485844 4.160726 3.727253 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0837544 2.6046562 1.9490842 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3401873041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000148 Rot= 1.000000 0.000000 0.000000 0.000207 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640767 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 7.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.25D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081506 0.000144138 -0.000354844 2 1 -0.000099923 -0.000067815 -0.000077985 3 6 -0.000009003 -0.000004312 -0.000156438 4 1 -0.000001639 -0.000003172 -0.000013247 5 1 0.000003073 0.000000595 -0.000012958 6 6 -0.000172828 0.000745285 0.000484565 7 1 0.000096734 0.000153661 0.000097449 8 1 -0.000013729 0.000074847 0.000033459 9 6 0.000081506 -0.000144138 -0.000354844 10 1 0.000099923 0.000067815 -0.000077985 11 6 0.000009003 0.000004312 -0.000156438 12 1 0.000001639 0.000003172 -0.000013247 13 1 -0.000003073 -0.000000595 -0.000012958 14 6 0.000172828 -0.000745285 0.000484565 15 1 -0.000096734 -0.000153661 0.000097449 16 1 0.000013729 -0.000074847 0.000033459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745285 RMS 0.000210993 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103776663 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.05649 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263019 1.545144 -0.006414 2 1 0 1.280195 1.872580 0.129054 3 6 0 -0.303033 0.717575 1.119552 4 1 0 -0.076477 1.193142 2.068955 5 1 0 -1.381940 0.650891 1.033891 6 6 0 -0.375852 1.846049 -1.116578 7 1 0 -1.386854 1.527827 -1.292325 8 1 0 0.086026 2.418276 -1.898608 9 6 0 -0.263019 -1.545144 -0.006414 10 1 0 -1.280195 -1.872580 0.129054 11 6 0 0.303033 -0.717575 1.119552 12 1 0 0.076477 -1.193142 2.068955 13 1 0 1.381940 -0.650891 1.033891 14 6 0 0.375852 -1.846049 -1.116578 15 1 0 1.386854 -1.527827 -1.292325 16 1 0 -0.086026 -2.418276 -1.898608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195845 0.000000 4 H 2.132211 2.462806 1.085753 0.000000 5 H 2.141918 3.065652 1.084355 1.752036 0.000000 6 C 1.315737 2.072389 2.505800 3.265507 2.658032 7 H 2.091876 3.041763 2.765561 3.623163 2.486025 8 H 2.091430 2.415623 3.486121 4.155589 3.725335 9 C 3.134740 3.752426 2.527706 3.440955 2.675218 10 H 3.752426 4.536720 2.940210 3.822409 2.682720 11 C 2.527706 2.940210 1.557874 2.167080 2.172366 12 H 3.440955 3.822409 2.167080 2.391181 2.568813 13 H 2.675218 2.682720 2.172366 2.568813 3.055106 14 C 3.570068 4.024629 3.468909 4.425936 3.734844 15 H 3.515640 3.687067 3.703336 4.565437 4.221885 16 H 4.405783 4.938565 4.357745 5.365071 4.438325 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.570068 3.515640 4.405783 0.000000 10 H 4.024629 3.687067 4.938565 1.077132 0.000000 11 C 3.468909 3.703336 4.357745 1.507676 2.195845 12 H 4.425936 4.565437 5.365071 2.132211 2.462806 13 H 3.734844 4.221885 4.438325 2.141918 3.065652 14 C 3.767844 3.810651 4.345116 1.315737 2.072389 15 H 3.810651 4.126800 4.198983 2.091876 3.041763 16 H 4.345116 4.198983 4.839611 2.091430 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084355 1.752036 0.000000 14 C 2.505800 3.265507 2.658032 0.000000 15 H 2.765561 3.623163 2.486025 1.074373 0.000000 16 H 3.486121 4.155589 3.725335 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1205792 2.5648319 1.9344509 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0631008160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 0.000238 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770980 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 7.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075248 0.000118979 -0.000397314 2 1 -0.000138566 -0.000076363 -0.000093218 3 6 0.000025301 0.000007973 -0.000116327 4 1 0.000007418 -0.000000891 -0.000010141 5 1 0.000005048 0.000005284 -0.000004765 6 6 -0.000173566 0.000588815 0.000488515 7 1 0.000138240 0.000145853 0.000110939 8 1 -0.000016435 0.000061537 0.000022312 9 6 0.000075248 -0.000118979 -0.000397315 10 1 0.000138566 0.000076363 -0.000093218 11 6 -0.000025301 -0.000007973 -0.000116327 12 1 -0.000007418 0.000000891 -0.000010141 13 1 -0.000005048 -0.000005284 -0.000004765 14 6 0.000173566 -0.000588815 0.000488516 15 1 -0.000138240 -0.000145853 0.000110939 16 1 0.000016435 -0.000061537 0.000022311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588815 RMS 0.000193497 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146981200 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.37057 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263958 1.545154 -0.011101 2 1 0 1.288822 1.852653 0.113313 3 6 0 -0.301309 0.718026 1.115546 4 1 0 -0.071796 1.193364 2.064480 5 1 0 -1.380623 0.654216 1.032095 6 6 0 -0.385169 1.870448 -1.108345 7 1 0 -1.404508 1.573138 -1.272875 8 1 0 0.075991 2.442932 -1.890582 9 6 0 -0.263958 -1.545154 -0.011101 10 1 0 -1.288822 -1.852653 0.113313 11 6 0 0.301309 -0.718026 1.115546 12 1 0 0.071796 -1.193364 2.064480 13 1 0 1.380623 -0.654216 1.032095 14 6 0 0.385169 -1.870448 -1.108345 15 1 0 1.404508 -1.573138 -1.272875 16 1 0 -0.075991 -2.442932 -1.890582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507647 2.195533 0.000000 4 H 2.131788 2.468399 1.085862 0.000000 5 H 2.141653 3.066977 1.084415 1.752007 0.000000 6 C 1.315723 2.072441 2.506153 3.259365 2.655491 7 H 2.092041 3.041986 2.766373 3.613626 2.481507 8 H 2.091360 2.415571 3.486325 4.150394 3.723341 9 C 3.135075 3.737873 2.528382 3.441575 2.678139 10 H 3.737873 4.513706 2.930537 3.816598 2.671513 11 C 2.528382 2.930537 1.557368 2.166355 2.172306 12 H 3.441575 3.816598 2.166355 2.391043 2.566883 13 H 2.678139 2.671513 2.172306 2.566883 3.055566 14 C 3.589564 4.021258 3.480969 4.434250 3.751458 15 H 3.551995 3.697424 3.723413 4.579404 4.246287 16 H 4.421860 4.932582 4.367978 5.372632 4.453811 6 7 8 9 10 6 C 0.000000 7 H 1.074485 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589564 3.551995 4.421860 0.000000 10 H 4.021258 3.697424 4.932582 1.077210 0.000000 11 C 3.480969 3.723413 4.367978 1.507647 2.195533 12 H 4.434250 4.579404 5.372632 2.131788 2.468399 13 H 3.751458 4.246287 4.453811 2.141653 3.066977 14 C 3.819387 3.884365 4.394625 1.315723 2.072441 15 H 3.884365 4.217775 4.274966 2.092041 3.041986 16 H 4.394625 4.274966 4.888228 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085862 0.000000 13 H 1.084415 1.752007 0.000000 14 C 2.506153 3.259365 2.655491 0.000000 15 H 2.766373 3.613626 2.481507 1.074485 0.000000 16 H 3.486325 4.150394 3.723341 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1570351 2.5280543 1.9209910 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8114857420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885760 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 7.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-08 3.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071807 0.000106073 -0.000425121 2 1 -0.000178751 -0.000083190 -0.000104048 3 6 0.000046127 0.000015984 -0.000084479 4 1 0.000012256 -0.000001536 -0.000011066 5 1 0.000010662 0.000008844 0.000000567 6 6 -0.000170054 0.000469566 0.000488447 7 1 0.000180893 0.000140134 0.000120813 8 1 -0.000020081 0.000050768 0.000014888 9 6 0.000071807 -0.000106073 -0.000425121 10 1 0.000178751 0.000083190 -0.000104048 11 6 -0.000046127 -0.000015984 -0.000084479 12 1 -0.000012256 0.000001537 -0.000011066 13 1 -0.000010662 -0.000008844 0.000000567 14 6 0.000170054 -0.000469566 0.000488447 15 1 -0.000180894 -0.000140134 0.000120813 16 1 0.000020081 -0.000050768 0.000014888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488447 RMS 0.000184275 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 = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194172886 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68474 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264982 1.544149 -0.016669 2 1 0 1.297502 1.830608 0.094527 3 6 0 -0.298734 0.718813 1.112043 4 1 0 -0.064329 1.194153 2.059908 5 1 0 -1.378635 0.659053 1.032421 6 6 0 -0.395087 1.893796 -1.099789 7 1 0 -1.422739 1.618437 -1.250901 8 1 0 0.064737 2.465462 -1.883386 9 6 0 -0.264982 -1.544149 -0.016669 10 1 0 -1.297502 -1.830608 0.094527 11 6 0 0.298734 -0.718813 1.112043 12 1 0 0.064329 -1.194153 2.059908 13 1 0 1.378635 -0.659053 1.032421 14 6 0 0.395087 -1.893796 -1.099789 15 1 0 1.422739 -1.618437 -1.250901 16 1 0 -0.064737 -2.465462 -1.883386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.507629 2.195313 0.000000 4 H 2.131458 2.474344 1.085975 0.000000 5 H 2.141369 3.068207 1.084480 1.751987 0.000000 6 C 1.315710 2.072496 2.506405 3.253088 2.652975 7 H 2.092188 3.042188 2.766986 3.603713 2.477079 8 H 2.091303 2.415552 3.486472 4.145172 3.721339 9 C 3.133439 3.720579 2.529056 3.442489 2.682333 10 H 3.720579 4.487600 2.921031 3.812167 2.661699 11 C 2.529056 2.921031 1.556835 2.165572 2.172192 12 H 3.442489 3.812167 2.165572 2.391770 2.563640 13 H 2.682333 2.661699 2.172192 2.563640 3.056131 14 C 3.606874 4.013967 3.492751 4.441866 3.769542 15 H 3.586875 3.704291 3.742954 4.591676 4.271793 16 H 4.435124 4.921794 4.378008 5.379809 4.471113 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606874 3.586875 4.435124 0.000000 10 H 4.013967 3.704291 4.921794 1.077275 0.000000 11 C 3.492751 3.742954 4.378008 1.507629 2.195313 12 H 4.441866 4.591676 5.379809 2.131458 2.474344 13 H 3.769542 4.271793 4.471113 2.141369 3.068207 14 C 3.869137 3.957664 4.441428 1.315710 2.072496 15 H 3.957664 4.309768 4.349992 2.092188 3.042188 16 H 4.441428 4.349992 4.932623 2.091303 2.415552 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084480 1.751987 0.000000 14 C 2.506405 3.253088 2.652975 0.000000 15 H 2.766986 3.603713 2.477079 1.074583 0.000000 16 H 3.486472 4.145172 3.721339 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1933541 2.4940737 1.9085651 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5838021404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989460 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-08 3.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070731 0.000101154 -0.000439485 2 1 -0.000214969 -0.000086878 -0.000109966 3 6 0.000057242 0.000021005 -0.000060498 4 1 0.000014125 -0.000003869 -0.000014478 5 1 0.000017906 0.000011435 0.000003698 6 6 -0.000163171 0.000381196 0.000483853 7 1 0.000218986 0.000134332 0.000126183 8 1 -0.000024004 0.000042122 0.000010693 9 6 0.000070731 -0.000101154 -0.000439485 10 1 0.000214969 0.000086878 -0.000109966 11 6 -0.000057242 -0.000021005 -0.000060498 12 1 -0.000014125 0.000003869 -0.000014478 13 1 -0.000017906 -0.000011435 0.000003698 14 6 0.000163171 -0.000381196 0.000483853 15 1 -0.000218986 -0.000134332 0.000126183 16 1 0.000024004 -0.000042122 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483853 RMS 0.000179459 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238732330 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 10.99900 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265944 1.542364 -0.022925 2 1 0 1.305807 1.807015 0.073358 3 6 0 -0.295562 0.719825 1.108915 4 1 0 -0.054821 1.195347 2.055230 5 1 0 -1.376148 0.664942 1.034364 6 6 0 -0.405297 1.916260 -1.090963 7 1 0 -1.440942 1.663565 -1.226936 8 1 0 0.052679 2.486304 -1.876800 9 6 0 -0.265944 -1.542364 -0.022925 10 1 0 -1.305807 -1.807015 0.073358 11 6 0 0.295562 -0.719825 1.108915 12 1 0 0.054821 -1.195347 2.055230 13 1 0 1.376148 -0.664942 1.034364 14 6 0 0.405297 -1.916260 -1.090963 15 1 0 1.440942 -1.663565 -1.226936 16 1 0 -0.052679 -2.486304 -1.876800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131206 2.480577 1.086089 0.000000 5 H 2.141074 3.069324 1.084545 1.751971 0.000000 6 C 1.315700 2.072548 2.506584 3.246703 2.650541 7 H 2.092317 3.042363 2.767443 3.593490 2.472837 8 H 2.091257 2.415550 3.486577 4.139926 3.719380 9 C 3.130248 3.701082 2.529711 3.443597 2.687492 10 H 3.701082 4.458895 2.911682 3.808800 2.653121 11 C 2.529711 2.911682 1.556283 2.164754 2.172038 12 H 3.443597 3.808800 2.164754 2.393207 2.559397 13 H 2.687492 2.653121 2.172038 2.559397 3.056751 14 C 3.622458 4.003666 3.504227 4.448858 3.788557 15 H 3.620531 3.708632 3.761940 4.602532 4.297839 16 H 4.446183 4.907259 4.387795 5.386596 4.489632 6 7 8 9 10 6 C 0.000000 7 H 1.074665 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.622458 3.620531 4.446183 0.000000 10 H 4.003666 3.708632 4.907259 1.077324 0.000000 11 C 3.504227 3.761940 4.387795 1.507621 2.195164 12 H 4.448858 4.602532 5.386596 2.131206 2.480577 13 H 3.788557 4.297839 4.489632 2.141074 3.069324 14 C 3.917304 4.030166 4.486028 1.315700 2.072548 15 H 4.030166 4.401711 4.423914 2.092317 3.042363 16 H 4.486028 4.423914 4.973724 2.091257 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086089 0.000000 13 H 1.084545 1.751971 0.000000 14 C 2.506584 3.246703 2.650541 0.000000 15 H 2.767443 3.593490 2.472837 1.074665 0.000000 16 H 3.486577 4.139926 3.719380 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2300113 2.4624198 1.8969434 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3765166625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000271 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084878 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 8.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071767 0.000101018 -0.000444123 2 1 -0.000244694 -0.000087096 -0.000111590 3 6 0.000062043 0.000023914 -0.000043293 4 1 0.000014214 -0.000006641 -0.000018626 5 1 0.000024836 0.000013124 0.000005322 6 6 -0.000153518 0.000315726 0.000476217 7 1 0.000250038 0.000127347 0.000127408 8 1 -0.000027474 0.000035380 0.000008685 9 6 0.000071768 -0.000101018 -0.000444123 10 1 0.000244694 0.000087096 -0.000111590 11 6 -0.000062043 -0.000023914 -0.000043293 12 1 -0.000014214 0.000006641 -0.000018626 13 1 -0.000024836 -0.000013124 0.000005322 14 6 0.000153518 -0.000315726 0.000476217 15 1 -0.000250038 -0.000127347 0.000127408 16 1 0.000027474 -0.000035380 0.000008685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476217 RMS 0.000176459 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277364951 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.31331 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266727 1.540016 -0.029708 2 1 0 1.313421 1.782343 0.050360 3 6 0 -0.292002 0.720974 1.106038 4 1 0 -0.043900 1.196801 2.050423 5 1 0 -1.373308 0.671505 1.037472 6 6 0 -0.415572 1.938049 -1.081893 7 1 0 -1.458677 1.708487 -1.201405 8 1 0 0.040132 2.505913 -1.870605 9 6 0 -0.266727 -1.540016 -0.029708 10 1 0 -1.313421 -1.782343 0.050360 11 6 0 0.292002 -0.720974 1.106038 12 1 0 0.043900 -1.196801 2.050423 13 1 0 1.373308 -0.671505 1.037472 14 6 0 0.415572 -1.938049 -1.081893 15 1 0 1.458677 -1.708487 -1.201405 16 1 0 -0.040132 -2.505913 -1.870605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131017 2.487053 1.086199 0.000000 5 H 2.140771 3.070320 1.084607 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240216 2.648226 7 H 2.092433 3.042515 2.767780 3.582988 2.468843 8 H 2.091220 2.415558 3.486650 4.134646 3.717496 9 C 3.125887 3.679857 2.530342 3.444817 2.693366 10 H 3.679857 4.428012 2.902473 3.806210 2.645628 11 C 2.530342 2.902473 1.555723 2.163921 2.171856 12 H 3.444817 3.806210 2.163921 2.395211 2.554431 13 H 2.693366 2.645628 2.171856 2.554431 3.057381 14 C 3.636782 3.991171 3.515410 4.455312 3.808094 15 H 3.653271 3.711322 3.780404 4.612247 4.324011 16 H 4.455626 4.889924 4.397345 5.393011 4.508908 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636782 3.653271 4.455626 0.000000 10 H 3.991171 3.711322 4.889924 1.077359 0.000000 11 C 3.515410 3.780404 4.397345 1.507623 2.195073 12 H 4.455312 4.612247 5.393011 2.131017 2.487053 13 H 3.808094 4.324011 4.508908 2.140771 3.070320 14 C 3.964207 4.101746 4.528998 1.315696 2.072597 15 H 4.101746 4.492958 4.496807 2.092433 3.042515 16 H 4.528998 4.496807 5.012470 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240216 2.648226 0.000000 15 H 2.767780 3.582988 2.468843 1.074732 0.000000 16 H 3.486650 4.134646 3.717496 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2675416 2.4325953 1.8858901 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1856498581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000287 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173663 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.42D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074546 0.000103783 -0.000442667 2 1 -0.000268005 -0.000084288 -0.000109965 3 6 0.000062956 0.000025316 -0.000031287 4 1 0.000013341 -0.000009143 -0.000022436 5 1 0.000030475 0.000014027 0.000005982 6 6 -0.000141573 0.000265512 0.000467048 7 1 0.000274284 0.000118935 0.000125406 8 1 -0.000030117 0.000030234 0.000007919 9 6 0.000074546 -0.000103783 -0.000442667 10 1 0.000268005 0.000084288 -0.000109965 11 6 -0.000062956 -0.000025316 -0.000031287 12 1 -0.000013341 0.000009144 -0.000022436 13 1 -0.000030475 -0.000014027 0.000005982 14 6 0.000141573 -0.000265512 0.000467048 15 1 -0.000274285 -0.000118935 0.000125406 16 1 0.000030117 -0.000030234 0.000007919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467048 RMS 0.000173982 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310151286 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.62766 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267252 1.537275 -0.036900 2 1 0 1.320126 1.756947 0.025943 3 6 0 -0.288208 0.722196 1.103310 4 1 0 -0.032034 1.198408 2.045465 5 1 0 -1.370221 0.678469 1.041395 6 6 0 -0.425760 1.959350 -1.072588 7 1 0 -1.475649 1.753215 -1.174613 8 1 0 0.027311 2.524669 -1.864621 9 6 0 -0.267252 -1.537275 -0.036900 10 1 0 -1.320126 -1.756947 0.025943 11 6 0 0.288208 -0.722196 1.103310 12 1 0 0.032034 -1.198408 2.045465 13 1 0 1.370221 -0.678469 1.041395 14 6 0 0.425760 -1.959350 -1.072588 15 1 0 1.475649 -1.753215 -1.174613 16 1 0 -0.027311 -2.524669 -1.864621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493747 1.086306 0.000000 5 H 2.140463 3.071193 1.084665 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233622 2.646051 7 H 2.092540 3.042648 2.768022 3.572218 2.465133 8 H 2.091191 2.415574 3.486699 4.129317 3.715706 9 C 3.120665 3.657269 2.530954 3.446090 2.699775 10 H 3.657269 4.395268 2.893393 3.804178 2.639110 11 C 2.530954 2.893393 1.555161 2.163084 2.171655 12 H 3.446090 3.804178 2.163084 2.397672 2.548950 13 H 2.699775 2.639110 2.171655 2.548950 3.057990 14 C 3.650228 3.977126 3.526326 4.461308 3.827867 15 H 3.685368 3.713052 3.798392 4.621048 4.350029 16 H 4.463935 4.870529 4.406678 5.399083 4.528623 6 7 8 9 10 6 C 0.000000 7 H 1.074788 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.650228 3.685368 4.463935 0.000000 10 H 3.977126 3.713052 4.870529 1.077381 0.000000 11 C 3.526326 3.798392 4.406678 1.507636 2.195032 12 H 4.461308 4.621048 5.399083 2.130880 2.493747 13 H 3.827867 4.350029 4.528623 2.140463 3.071193 14 C 4.010150 4.172398 4.570832 1.315699 2.072645 15 H 4.172398 4.583144 4.568816 2.092540 3.042648 16 H 4.570832 4.568816 5.049633 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086306 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506791 3.233622 2.646051 0.000000 15 H 2.768022 3.572218 2.465133 1.074788 0.000000 16 H 3.486699 4.129317 3.715706 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3064267 2.4041835 1.8752094 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0077235829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000299 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256658 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 4.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078563 0.000108496 -0.000437438 2 1 -0.000286102 -0.000079118 -0.000105994 3 6 0.000061430 0.000025636 -0.000022885 4 1 0.000011943 -0.000011148 -0.000025515 5 1 0.000034659 0.000014298 0.000006033 6 6 -0.000127657 0.000224318 0.000456988 7 1 0.000293092 0.000109196 0.000121039 8 1 -0.000031876 0.000026268 0.000007772 9 6 0.000078563 -0.000108496 -0.000437438 10 1 0.000286102 0.000079118 -0.000105994 11 6 -0.000061430 -0.000025636 -0.000022885 12 1 -0.000011943 0.000011148 -0.000025515 13 1 -0.000034659 -0.000014298 0.000006033 14 6 0.000127657 -0.000224318 0.000456988 15 1 -0.000293092 -0.000109196 0.000121039 16 1 0.000031876 -0.000026268 0.000007772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456988 RMS 0.000171471 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338904520 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.94202 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267463 1.534270 -0.044416 2 1 0 1.325779 1.731084 0.000401 3 6 0 -0.284288 0.723449 1.100653 4 1 0 -0.019552 1.200093 2.040337 5 1 0 -1.366962 0.685643 1.045881 6 6 0 -0.435761 1.980309 -1.063050 7 1 0 -1.491667 1.797767 -1.146771 8 1 0 0.014355 2.542855 -1.858715 9 6 0 -0.267463 -1.534270 -0.044416 10 1 0 -1.325779 -1.731084 0.000401 11 6 0 0.284288 -0.723449 1.100653 12 1 0 0.019552 -1.200093 2.040337 13 1 0 1.366962 -0.685643 1.045881 14 6 0 0.435761 -1.980309 -1.063050 15 1 0 1.491667 -1.797767 -1.146771 16 1 0 -0.014355 -2.542855 -1.858715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130785 2.500641 1.086407 0.000000 5 H 2.140155 3.071942 1.084718 1.751889 0.000000 6 C 1.315709 2.072695 2.506841 3.226914 2.644029 7 H 2.092643 3.042770 2.768182 3.561178 2.461725 8 H 2.091169 2.415599 3.486729 4.123925 3.714021 9 C 3.114816 3.633588 2.531553 3.447375 2.706595 10 H 3.633588 4.360890 2.884440 3.802547 2.633494 11 C 2.531553 2.884440 1.554604 2.162254 2.171443 12 H 3.447375 3.802547 2.162254 2.400506 2.543102 13 H 2.706595 2.633494 2.171443 2.543102 3.058556 14 C 3.663086 3.962006 3.537003 4.466909 3.847687 15 H 3.717032 3.714338 3.815948 4.629104 4.375706 16 H 4.471470 4.849621 4.415820 5.404840 4.548563 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.663086 3.717032 4.471470 0.000000 10 H 3.962006 3.714338 4.849621 1.077393 0.000000 11 C 3.537003 3.815948 4.415820 1.507661 2.195039 12 H 4.466909 4.629104 5.404840 2.130785 2.500641 13 H 3.847687 4.375706 4.548563 2.140155 3.071942 14 C 4.055371 4.242150 4.611906 1.315709 2.072695 15 H 4.242150 4.672059 4.640077 2.092643 3.042770 16 H 4.611906 4.640077 5.085792 2.091169 2.415599 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226914 2.644029 0.000000 15 H 2.768182 3.561178 2.461725 1.074834 0.000000 16 H 3.486729 4.123925 3.714021 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3470607 2.3768716 1.8647542 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8400261650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000308 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334121 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 4.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083287 0.000114742 -0.000429491 2 1 -0.000300251 -0.000072135 -0.000100266 3 6 0.000058195 0.000025148 -0.000016771 4 1 0.000010208 -0.000012668 -0.000027819 5 1 0.000037574 0.000014072 0.000005677 6 6 -0.000111884 0.000187459 0.000445897 7 1 0.000307867 0.000098254 0.000114883 8 1 -0.000032828 0.000023065 0.000007891 9 6 0.000083288 -0.000114742 -0.000429491 10 1 0.000300250 0.000072135 -0.000100266 11 6 -0.000058195 -0.000025148 -0.000016771 12 1 -0.000010208 0.000012668 -0.000027819 13 1 -0.000037574 -0.000014072 0.000005677 14 6 0.000111884 -0.000187459 0.000445897 15 1 -0.000307867 -0.000098254 0.000114883 16 1 0.000032828 -0.000023065 0.000007891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445897 RMS 0.000168664 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 = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366165301 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.25638 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267326 1.531096 -0.052196 2 1 0 1.330282 1.704949 -0.026056 3 6 0 -0.280315 0.724704 1.098010 4 1 0 -0.006690 1.201807 2.035022 5 1 0 -1.363585 0.692893 1.050749 6 6 0 -0.445508 2.001030 -1.053280 7 1 0 -1.506601 1.842154 -1.118029 8 1 0 0.001357 2.560685 -1.852789 9 6 0 -0.267326 -1.531096 -0.052196 10 1 0 -1.330282 -1.704949 -0.026056 11 6 0 0.280315 -0.724704 1.098010 12 1 0 0.006690 -1.201807 2.035022 13 1 0 1.363585 -0.692893 1.050749 14 6 0 0.445508 -2.001030 -1.053280 15 1 0 1.506601 -1.842154 -1.118029 16 1 0 -0.001357 -2.560685 -1.852789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 H 2.130726 2.507725 1.086503 0.000000 5 H 2.139846 3.072570 1.084767 1.751842 0.000000 6 C 1.315728 2.072748 2.506859 3.220081 2.642162 7 H 2.092743 3.042883 2.768267 3.549860 2.458627 8 H 2.091155 2.415633 3.486744 4.118457 3.712444 9 C 3.108515 3.609019 2.532148 3.448647 2.713743 10 H 3.609019 4.325043 2.875615 3.801205 2.628738 11 C 2.532148 2.875615 1.554056 2.161436 2.171227 12 H 3.448647 3.801205 2.161436 2.403651 2.536994 13 H 2.713743 2.628738 2.171227 2.536994 3.059063 14 C 3.675572 3.946174 3.547463 4.472164 3.867425 15 H 3.748416 3.715566 3.833100 4.636537 4.400913 16 H 4.478504 4.827613 4.424795 5.410309 4.568585 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073367 1.824855 0.000000 9 C 3.675572 3.748416 4.478504 0.000000 10 H 3.946174 3.715566 4.827613 1.077397 0.000000 11 C 3.547463 3.833100 4.424795 1.507698 2.195091 12 H 4.472164 4.636537 5.410309 2.130726 2.507725 13 H 3.867425 4.400913 4.568585 2.139846 3.072569 14 C 4.100048 4.311031 4.652497 1.315728 2.072748 15 H 4.311031 4.759571 4.710693 2.092743 3.042883 16 H 4.652497 4.710693 5.121371 2.091155 2.415633 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220081 2.642162 0.000000 15 H 2.768267 3.549860 2.458627 1.074873 0.000000 16 H 3.486744 4.118457 3.712444 1.073367 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3897632 2.3504313 1.8544168 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6804908797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405845 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088234 0.000122400 -0.000419055 2 1 -0.000311346 -0.000063688 -0.000093088 3 6 0.000053533 0.000024005 -0.000011980 4 1 0.000008191 -0.000013784 -0.000029408 5 1 0.000039450 0.000013441 0.000005016 6 6 -0.000094183 0.000151520 0.000433198 7 1 0.000319622 0.000086152 0.000107239 8 1 -0.000033046 0.000020281 0.000008078 9 6 0.000088234 -0.000122400 -0.000419055 10 1 0.000311346 0.000063688 -0.000093088 11 6 -0.000053533 -0.000024005 -0.000011980 12 1 -0.000008191 0.000013784 -0.000029407 13 1 -0.000039450 -0.000013441 0.000005016 14 6 0.000094183 -0.000151520 0.000433198 15 1 -0.000319622 -0.000086152 0.000107239 16 1 0.000033046 -0.000020281 0.000008078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433198 RMS 0.000165408 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394653323 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.57075 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266813 1.527833 -0.060192 2 1 0 1.333567 1.678704 -0.053259 3 6 0 -0.276348 0.725938 1.095336 4 1 0 0.006372 1.203511 2.029509 5 1 0 -1.360134 0.700121 1.055855 6 6 0 -0.454957 2.021596 -1.043276 7 1 0 -1.520365 1.886377 -1.088505 8 1 0 -0.011618 2.578325 -1.846766 9 6 0 -0.266813 -1.527833 -0.060192 10 1 0 -1.333567 -1.678704 -0.053259 11 6 0 0.276348 -0.725938 1.095336 12 1 0 -0.006372 -1.203511 2.029509 13 1 0 1.360134 -0.700121 1.055855 14 6 0 0.454957 -2.021596 -1.043276 15 1 0 1.520365 -1.886377 -1.088505 16 1 0 0.011618 -2.578325 -1.846766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195190 0.000000 4 H 2.130696 2.514990 1.086594 0.000000 5 H 2.139538 3.073074 1.084812 1.751783 0.000000 6 C 1.315754 2.072806 2.506849 3.213114 2.640454 7 H 2.092841 3.042990 2.768276 3.538254 2.455841 8 H 2.091149 2.415680 3.486744 4.112900 3.710978 9 C 3.101910 3.583733 2.532750 3.449887 2.721156 10 H 3.583733 4.287866 2.866930 3.800069 2.624814 11 C 2.532750 2.866930 1.553519 2.160635 2.171009 12 H 3.449887 3.800069 2.160635 2.407056 2.530709 13 H 2.721156 2.624814 2.171009 2.530709 3.059499 14 C 3.687858 3.929926 3.557726 4.477115 3.886985 15 H 3.779636 3.717046 3.849874 4.643447 4.425553 16 H 4.485254 4.804843 4.433627 5.415517 4.588586 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.687858 3.779636 4.485254 0.000000 10 H 3.929926 3.717046 4.804843 1.077392 0.000000 11 C 3.557726 3.849874 4.433627 1.507748 2.195190 12 H 4.477115 4.643447 5.415517 2.130696 2.514990 13 H 3.886985 4.425553 4.588586 2.139538 3.073074 14 C 4.144315 4.379063 4.692820 1.315754 2.072806 15 H 4.379063 4.845586 4.780742 2.092841 3.042990 16 H 4.692820 4.780742 5.156702 2.091149 2.415680 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084812 1.751783 0.000000 14 C 2.506849 3.213114 2.640454 0.000000 15 H 2.768276 3.538254 2.455841 1.074906 0.000000 16 H 3.486744 4.112900 3.710978 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4348085 2.3246869 1.8441141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5274459574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000324 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471236 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092982 0.000131484 -0.000405935 2 1 -0.000319821 -0.000053963 -0.000084595 3 6 0.000047495 0.000022276 -0.000007842 4 1 0.000005898 -0.000014558 -0.000030314 5 1 0.000040435 0.000012452 0.000004104 6 6 -0.000074364 0.000113997 0.000418150 7 1 0.000328887 0.000072859 0.000098223 8 1 -0.000032548 0.000017653 0.000008209 9 6 0.000092982 -0.000131484 -0.000405935 10 1 0.000319821 0.000053963 -0.000084595 11 6 -0.000047495 -0.000022276 -0.000007842 12 1 -0.000005898 0.000014558 -0.000030313 13 1 -0.000040435 -0.000012452 0.000004104 14 6 0.000074364 -0.000113996 0.000418150 15 1 -0.000328887 -0.000072859 0.000098224 16 1 0.000032548 -0.000017653 0.000008209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418150 RMS 0.000161606 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427503938 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 12.88511 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265905 1.524555 -0.068362 2 1 0 1.335585 1.652508 -0.081056 3 6 0 -0.272437 0.727136 1.092590 4 1 0 0.019475 1.205176 2.023791 5 1 0 -1.356649 0.707236 1.061073 6 6 0 -0.464068 2.042080 -1.033040 7 1 0 -1.532890 1.930427 -1.058305 8 1 0 -0.024512 2.595925 -1.840576 9 6 0 -0.265905 -1.524555 -0.068362 10 1 0 -1.335585 -1.652508 -0.081056 11 6 0 0.272437 -0.727136 1.092590 12 1 0 -0.019475 -1.205176 2.023791 13 1 0 1.356649 -0.707236 1.061073 14 6 0 0.464068 -2.042080 -1.033040 15 1 0 1.532890 -1.930427 -1.058305 16 1 0 0.024512 -2.595925 -1.840576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507813 2.195334 0.000000 4 H 2.130689 2.522426 1.086679 0.000000 5 H 2.139232 3.073454 1.084852 1.751710 0.000000 6 C 1.315787 2.072870 2.506811 3.206000 2.638905 7 H 2.092936 3.043091 2.768212 3.526350 2.453370 8 H 2.091152 2.415742 3.486732 4.107244 3.709623 9 C 3.095141 3.557902 2.533370 3.451084 2.728779 10 H 3.557902 4.249504 2.858397 3.799070 2.621697 11 C 2.533370 2.858397 1.552996 2.159852 2.170792 12 H 3.451084 3.799070 2.159852 2.410667 2.524318 13 H 2.728779 2.621697 2.170792 2.524318 3.059855 14 C 3.700103 3.913540 3.567814 4.481803 3.906284 15 H 3.810792 3.719055 3.866289 4.649920 4.449546 16 H 4.491923 4.781632 4.442339 5.420492 4.608475 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.700103 3.810792 4.491923 0.000000 10 H 3.913540 3.719055 4.781632 1.077380 0.000000 11 C 3.567814 3.866289 4.442339 1.507813 2.195334 12 H 4.481803 4.649920 5.420492 2.130689 2.522426 13 H 3.906284 4.449546 4.608475 2.139232 3.073454 14 C 4.188293 4.446267 4.733066 1.315787 2.072870 15 H 4.446267 4.930029 4.850289 2.092936 3.043091 16 H 4.733066 4.850289 5.192081 2.091152 2.415742 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084852 1.751710 0.000000 14 C 2.506811 3.206000 2.638905 0.000000 15 H 2.768212 3.526350 2.453370 1.074935 0.000000 16 H 3.486732 4.107244 3.709623 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4824588 2.2994854 1.8337736 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3793612449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 0.000291 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529381 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 8.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097173 0.000142017 -0.000389776 2 1 -0.000325669 -0.000043057 -0.000074846 3 6 0.000040047 0.000019991 -0.000003890 4 1 0.000003334 -0.000015008 -0.000030505 5 1 0.000040561 0.000011124 0.000002976 6 6 -0.000052208 0.000073003 0.000399997 7 1 0.000335737 0.000058314 0.000087869 8 1 -0.000031287 0.000014991 0.000008176 9 6 0.000097173 -0.000142017 -0.000389776 10 1 0.000325669 0.000043057 -0.000074846 11 6 -0.000040047 -0.000019991 -0.000003891 12 1 -0.000003334 0.000015008 -0.000030505 13 1 -0.000040561 -0.000011124 0.000002976 14 6 0.000052208 -0.000073003 0.000399997 15 1 -0.000335738 -0.000058315 0.000087869 16 1 0.000031287 -0.000014991 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399997 RMS 0.000157213 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468790233 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.19947 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264587 1.521345 -0.076661 2 1 0 1.336303 1.626535 -0.109287 3 6 0 -0.268636 0.728279 1.089726 4 1 0 0.032448 1.206774 2.017862 5 1 0 -1.353178 0.714144 1.066268 6 6 0 -0.472807 2.062557 -1.022569 7 1 0 -1.544123 1.974288 -1.027543 8 1 0 -0.037264 2.613644 -1.834142 9 6 0 -0.264587 -1.521345 -0.076661 10 1 0 -1.336303 -1.626535 -0.109287 11 6 0 0.268636 -0.728279 1.089726 12 1 0 -0.032448 -1.206774 2.017862 13 1 0 1.353178 -0.714144 1.066268 14 6 0 0.472807 -2.062557 -1.022569 15 1 0 1.544123 -1.974288 -1.027543 16 1 0 0.037264 -2.613644 -1.834142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195524 0.000000 4 H 2.130697 2.530020 1.086759 0.000000 5 H 2.138930 3.073710 1.084887 1.751620 0.000000 6 C 1.315827 2.072939 2.506746 3.198729 2.637520 7 H 2.093028 3.043186 2.768074 3.514135 2.451218 8 H 2.091165 2.415822 3.486709 4.101473 3.708384 9 C 3.088364 3.531723 2.534025 3.452229 2.736554 10 H 3.531723 4.210141 2.850034 3.798142 2.619350 11 C 2.534025 2.850034 1.552489 2.159086 2.170579 12 H 3.452229 3.798142 2.159086 2.414420 2.517893 13 H 2.736554 2.619350 2.170579 2.517893 3.060125 14 C 3.712473 3.897321 3.577750 4.486275 3.925242 15 H 3.841985 3.721870 3.882370 4.656051 4.472814 16 H 4.498728 4.758334 4.450958 5.425270 4.628161 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712473 3.841985 4.498728 0.000000 10 H 3.897321 3.721870 4.758334 1.077360 0.000000 11 C 3.577750 3.882370 4.450958 1.507892 2.195524 12 H 4.486275 4.656051 5.425270 2.130697 2.530020 13 H 3.925242 4.472814 4.628161 2.138930 3.073710 14 C 4.232110 4.512666 4.773435 1.315827 2.072939 15 H 4.512666 5.012836 4.919401 2.093028 3.043186 16 H 4.773435 4.919401 5.227818 2.091165 2.415822 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198729 2.637520 0.000000 15 H 2.768074 3.514135 2.451218 1.074958 0.000000 16 H 3.486709 4.101473 3.708384 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329961 2.2746715 1.8233219 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2346196499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_irc.chk" B after Tr= 0.000000 0.000000 0.000335 Rot= 1.000000 0.000000 0.000000 0.000286 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579100 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100501 0.000153902 -0.000370229 2 1 -0.000328465 -0.000031055 -0.000063909 3 6 0.000031202 0.000017174 0.000000233 4 1 0.000000545 -0.000015100 -0.000029871 5 1 0.000039754 0.000009467 0.000001683 6 6 -0.000027540 0.000027052 0.000378031 7 1 0.000339808 0.000042478 0.000076199 8 1 -0.000029161 0.000012144 0.000007864 9 6 0.000100501 -0.000153902 -0.000370230 10 1 0.000328465 0.000031055 -0.000063909 11 6 -0.000031202 -0.000017174 0.000000233 12 1 -0.000000545 0.000015100 -0.000029871 13 1 -0.000039754 -0.000009467 0.000001683 14 6 0.000027540 -0.000027052 0.000378031 15 1 -0.000339808 -0.000042478 0.000076199 16 1 0.000029162 -0.000012144 0.000007864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378031 RMS 0.000152260 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524781409 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.51383 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31440 3 -0.00465 0.62870 4 -0.00964 0.94300 5 -0.01551 1.25727 6 -0.02166 1.57153 7 -0.02767 1.88576 8 -0.03324 2.19994 9 -0.03822 2.51402 10 -0.04255 2.82798 11 -0.04629 3.14194 12 -0.04954 3.45602 13 -0.05240 3.77023 14 -0.05491 4.08453 15 -0.05712 4.39886 16 -0.05907 4.71320 17 -0.06079 5.02756 18 -0.06230 5.34191 19 -0.06364 5.65626 20 -0.06481 5.97062 21 -0.06584 6.28497 22 -0.06674 6.59933 23 -0.06754 6.91370 24 -0.06823 7.22808 25 -0.06884 7.54247 26 -0.06936 7.85685 27 -0.06981 8.17123 28 -0.07018 8.48558 29 -0.07050 8.79990 30 -0.07077 9.11415 31 -0.07099 9.42833 32 -0.07117 9.74243 33 -0.07132 10.05649 34 -0.07145 10.37057 35 -0.07156 10.68474 36 -0.07167 10.99900 37 -0.07176 11.31331 38 -0.07185 11.62766 39 -0.07194 11.94202 40 -0.07201 12.25638 41 -0.07208 12.57075 42 -0.07215 12.88511 43 -0.07221 13.19947 44 -0.07226 13.51383 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264587 1.521345 -0.076661 2 1 0 1.336303 1.626535 -0.109287 3 6 0 -0.268636 0.728279 1.089726 4 1 0 0.032448 1.206774 2.017862 5 1 0 -1.353178 0.714144 1.066268 6 6 0 -0.472807 2.062557 -1.022569 7 1 0 -1.544123 1.974288 -1.027543 8 1 0 -0.037264 2.613644 -1.834142 9 6 0 -0.264587 -1.521345 -0.076661 10 1 0 -1.336303 -1.626535 -0.109287 11 6 0 0.268636 -0.728279 1.089726 12 1 0 -0.032448 -1.206774 2.017862 13 1 0 1.353178 -0.714144 1.066268 14 6 0 0.472807 -2.062557 -1.022569 15 1 0 1.544123 -1.974288 -1.027543 16 1 0 0.037264 -2.613644 -1.834142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195524 0.000000 4 H 2.130697 2.530020 1.086759 0.000000 5 H 2.138930 3.073710 1.084887 1.751620 0.000000 6 C 1.315827 2.072939 2.506746 3.198729 2.637520 7 H 2.093028 3.043186 2.768074 3.514135 2.451218 8 H 2.091165 2.415822 3.486709 4.101473 3.708384 9 C 3.088364 3.531723 2.534025 3.452229 2.736554 10 H 3.531723 4.210141 2.850034 3.798142 2.619350 11 C 2.534025 2.850034 1.552489 2.159086 2.170579 12 H 3.452229 3.798142 2.159086 2.414420 2.517893 13 H 2.736554 2.619350 2.170579 2.517893 3.060125 14 C 3.712473 3.897321 3.577750 4.486275 3.925242 15 H 3.841985 3.721870 3.882370 4.656051 4.472814 16 H 4.498728 4.758334 4.450958 5.425270 4.628161 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712473 3.841985 4.498728 0.000000 10 H 3.897321 3.721870 4.758334 1.077360 0.000000 11 C 3.577750 3.882370 4.450958 1.507892 2.195524 12 H 4.486275 4.656051 5.425270 2.130697 2.530020 13 H 3.925242 4.472814 4.628161 2.138930 3.073710 14 C 4.232110 4.512666 4.773435 1.315827 2.072939 15 H 4.512666 5.012836 4.919401 2.093028 3.043186 16 H 4.773435 4.919401 5.227818 2.091165 2.415822 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198729 2.637520 0.000000 15 H 2.768074 3.514135 2.451218 1.074958 0.000000 16 H 3.486709 4.101473 3.708384 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329961 2.2746715 1.8233219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.268841 -0.048456 -0.049951 0.548313 2 H 0.398271 0.462421 -0.041344 -0.000441 0.002264 -0.040425 3 C 0.268841 -0.041344 5.459645 0.387636 0.391173 -0.078619 4 H -0.048456 -0.000441 0.387636 0.504487 -0.023299 0.000914 5 H -0.049951 0.002264 0.391173 -0.023299 0.500307 0.001887 6 C 0.548313 -0.040425 -0.078619 0.000914 0.001887 5.185865 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396278 9 C 0.001076 0.000144 -0.091707 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091707 -0.000211 0.246648 -0.044729 -0.041275 0.000743 12 H 0.003914 -0.000032 -0.044729 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000117 14 C 0.000818 0.000025 0.000743 -0.000048 0.000117 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001076 0.000144 -0.091707 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091707 -0.000211 0.246648 -0.044729 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044729 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396278 0.000818 0.000025 0.000743 -0.000048 7 H 0.471517 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467698 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267893 0.398271 0.268841 -0.048456 10 H 0.000032 0.000000 0.398271 0.462421 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268841 -0.041344 5.459645 0.387636 12 H 0.000000 0.000001 -0.048456 -0.000441 0.387636 0.504487 13 H 0.000006 0.000000 -0.049951 0.002264 0.391173 -0.023299 14 C 0.000002 0.000009 0.548313 -0.040425 -0.078619 0.000914 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000743 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000117 0.000006 0.000000 6 C 0.000117 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049951 0.548313 -0.054759 -0.051179 10 H 0.002264 -0.040425 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023299 0.000914 0.000067 -0.000063 13 H 0.500307 0.001887 0.002350 0.000054 14 C 0.001887 5.185865 0.399826 0.396278 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396278 -0.021811 0.467698 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.457341 4 H 0.222577 5 H 0.214033 6 C -0.415693 7 H 0.202392 8 H 0.208625 9 C -0.191786 10 H 0.217193 11 C -0.457341 12 H 0.222577 13 H 0.214033 14 C -0.415693 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.020731 6 C -0.004676 9 C 0.025407 11 C -0.020731 14 C -0.004676 APT charges: 1 1 C -0.480134 2 H 0.423323 3 C -0.914513 4 H 0.501428 5 H 0.382135 6 C -0.903165 7 H 0.394941 8 H 0.595984 9 C -0.480134 10 H 0.423323 11 C -0.914513 12 H 0.501428 13 H 0.382135 14 C -0.903165 15 H 0.394941 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056811 3 C -0.030949 6 C 0.087760 9 C -0.056811 11 C -0.030949 14 C 0.087760 Electronic spatial extent (au): = 723.7196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3314 YY= -41.9370 ZZ= -38.1946 XY= 0.6365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4896 YY= -3.1160 ZZ= 0.6264 XY= 0.6365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6050 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1837 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6661 XYZ= 0.9909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.8567 YYYY= -678.8556 ZZZZ= -258.7801 XXXY= 30.8799 XXXZ= 0.0000 YYYX= 40.8420 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.9280 XXZZ= -63.2286 YYZZ= -131.5654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.1289 N-N= 2.192346196499D+02 E-N=-9.767305011581D+02 KE= 2.312753260634D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.090 -4.343 36.538 0.000 0.000 52.550 This type of calculation cannot be archived. Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 13:46:15 2015.