Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6236. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=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=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//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; 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=4,18=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=9,16=1,25=1,30=1,71=2,75=-5,140=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=4,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06967 -1.20668 -0.17816 C -1.38978 -0.00021 0.41391 C -1.07028 1.2061 -0.17854 C 1.06968 1.20669 -0.17814 C 1.38979 0.00019 0.41387 C 1.07025 -1.20608 -0.17855 H -1.27561 -2.1241 0.34076 H -1.56705 -0.00001 1.47558 H 1.56715 -0.00007 1.47552 H 1.09627 -1.28036 -1.2499 H 1.27687 -2.12364 0.33985 H -1.09592 -1.28159 -1.24947 H -1.27691 2.12366 0.33983 H -1.09635 1.28036 -1.2499 H 1.0959 1.28164 -1.24945 H 1.27572 2.12407 0.34079 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 -1.069671 -1.206681 -0.178158 2 6 0 -1.389782 -0.000210 0.413913 3 6 0 -1.070278 1.206096 -0.178536 4 6 0 1.069677 1.206687 -0.178141 5 6 0 1.389791 0.000192 0.413868 6 6 0 1.070252 -1.206079 -0.178548 7 1 0 -1.275607 -2.124099 0.340763 8 1 0 -1.567048 -0.000008 1.475584 9 1 0 1.567152 -0.000073 1.475520 10 1 0 1.096266 -1.280362 -1.249902 11 1 0 1.276867 -2.123637 0.339854 12 1 0 -1.095920 -1.281586 -1.249474 13 1 0 -1.276907 2.123663 0.339832 14 1 0 -1.096354 1.280362 -1.249898 15 1 0 1.095897 1.281638 -1.249455 16 1 0 1.275722 2.124071 0.340790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412777 1.381395 0.000000 4 C 3.225083 2.802868 2.139955 0.000000 5 C 2.802855 2.779573 2.803049 1.381513 0.000000 6 C 2.139923 2.803015 3.224973 2.412766 1.381359 7 H 1.073938 2.128213 3.376689 4.106550 3.409150 8 H 2.106729 1.076369 2.106557 3.338150 3.141678 9 H 3.338172 3.141730 3.338679 2.106739 1.076365 10 H 2.417715 3.253844 3.467594 2.708281 2.119930 11 H 2.572039 3.409610 4.106694 3.376730 2.128116 12 H 1.074252 2.120174 2.708529 3.468295 3.253986 13 H 3.376752 2.128160 1.073932 2.572081 3.409676 14 H 2.708270 2.119960 1.074250 2.417805 3.253901 15 H 3.468299 3.254001 2.417620 1.074252 2.120170 16 H 4.106591 3.409227 2.572176 1.073936 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338579 2.425803 0.000000 9 H 2.106490 3.725646 3.134200 0.000000 10 H 1.074240 2.977900 4.020052 3.047752 0.000000 11 H 1.073939 2.552475 3.726598 2.425598 1.808605 12 H 2.417619 1.808582 3.048007 4.019928 2.192186 13 H 4.106708 4.247762 2.425715 3.726756 4.443713 14 H 3.467616 3.762006 3.047811 4.020159 3.371185 15 H 2.708548 4.444307 4.019917 3.048008 2.562000 16 H 3.376659 4.955424 3.725697 2.425806 3.762003 11 12 13 14 15 11 H 0.000000 12 H 2.977437 0.000000 13 H 4.955938 3.762230 0.000000 14 H 4.443726 2.561949 1.808590 0.000000 15 H 3.762253 3.372563 2.977421 2.192252 0.000000 16 H 4.247708 4.444337 2.552629 2.978066 1.808565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349590 3.7588128 2.3802109 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 228.8327687182 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.602802459 A.U. after 11 cycles NFock= 11 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=4700843. 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 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61231 1.78590 Alpha virt. eigenvalues -- 1.84859 1.86660 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439262 -0.105806 -0.020016 -0.033007 0.081165 2 C 0.439262 5.281984 0.439193 -0.033005 -0.086036 -0.032988 3 C -0.105806 0.439193 5.342127 0.081186 -0.032986 -0.020004 4 C -0.020016 -0.033005 0.081186 5.342099 0.439262 -0.105805 5 C -0.033007 -0.086036 -0.032986 0.439262 5.281995 0.439188 6 C 0.081165 -0.032988 -0.020004 -0.105805 0.439188 5.342165 7 H 0.392452 -0.044225 0.003247 0.000120 0.000417 -0.009491 8 H -0.043455 0.407755 -0.043482 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043451 0.407759 -0.043491 10 H -0.016288 -0.000076 0.000333 0.000909 -0.054323 0.395197 11 H -0.009495 0.000417 0.000120 0.003247 -0.044229 0.392467 12 H 0.395182 -0.054289 0.000910 0.000332 -0.000075 -0.016286 13 H 0.003246 -0.044224 0.392463 -0.009494 0.000417 0.000120 14 H 0.000909 -0.054321 0.395193 -0.016285 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016286 0.395182 -0.054290 0.000910 16 H 0.000120 0.000417 -0.009488 0.392453 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392452 -0.043455 0.000474 -0.016288 -0.009495 0.395182 2 C -0.044225 0.407755 -0.000293 -0.000076 0.000417 -0.054289 3 C 0.003247 -0.043482 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043451 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054323 -0.044229 -0.000075 6 C -0.009491 0.000475 -0.043491 0.395197 0.392467 -0.016286 7 H 0.468345 -0.002369 -0.000007 0.000227 -0.000081 -0.023487 8 H -0.002369 0.469746 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469749 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477445 -0.023481 -0.001576 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468325 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001576 0.000226 0.477419 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000909 0.000332 0.000120 2 C -0.044224 -0.054321 -0.000075 0.000417 3 C 0.392463 0.395193 -0.016286 -0.009488 4 C -0.009494 -0.016285 0.395182 0.392453 5 C 0.000417 -0.000075 -0.054290 -0.044228 6 C 0.000120 0.000333 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468323 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477453 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477425 -0.023489 16 H -0.000081 0.000227 -0.023489 0.468352 Mulliken charges: 1 1 C -0.427214 2 C -0.219496 3 C -0.427193 4 C -0.427209 5 C -0.219496 6 C -0.427201 7 H 0.214944 8 H 0.208756 9 H 0.208755 10 H 0.217622 11 H 0.214954 12 H 0.217636 13 H 0.214956 14 H 0.217615 15 H 0.217633 16 H 0.214937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005365 2 C -0.010740 3 C 0.005378 4 C 0.005362 5 C -0.010740 6 C 0.005375 APT charges: 1 1 C -0.986088 2 C -0.350155 3 C -0.986034 4 C -0.986139 5 C -0.350145 6 C -0.986001 7 H 0.528861 8 H 0.443504 9 H 0.443516 10 H 0.410407 11 H 0.528939 12 H 0.410539 13 H 0.528959 14 H 0.410417 15 H 0.410543 16 H 0.528877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046688 2 C 0.093349 3 C -0.046658 4 C -0.046719 5 C 0.093371 6 C -0.046655 Electronic spatial extent (au): = 587.7929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7150 ZZ= -36.1434 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1786 ZZ= 2.7503 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0001 ZZZ= -1.4130 XYY= 0.0000 XXY= 0.0007 XXZ= 2.2487 XZZ= -0.0001 YZZ= -0.0003 YYZ= 1.4206 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1717 YYYY= -307.7748 ZZZZ= -89.1394 XXXY= -0.0236 XXXZ= 0.0019 YYYX= -0.0137 YYYZ= -0.0006 ZZZX= 0.0003 ZZZY= -0.0003 XXYY= -116.4694 XXZZ= -75.9964 YYZZ= -68.2313 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0017 N-N= 2.288327687182D+02 E-N=-9.960111678797D+02 KE= 2.312136255913D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.557 -0.002 74.156 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016834 0.000043338 0.000034502 2 6 -0.000001121 -0.000086101 -0.000011257 3 6 0.000005529 0.000026890 -0.000027865 4 6 0.000014522 -0.000037205 0.000026015 5 6 0.000009482 0.000099992 0.000006225 6 6 -0.000007587 -0.000054426 -0.000037206 7 1 -0.000002712 0.000002056 -0.000000667 8 1 0.000000952 -0.000012880 0.000000037 9 1 -0.000001906 0.000019888 0.000004508 10 1 -0.000003444 -0.000011763 -0.000007207 11 1 -0.000004177 0.000001969 -0.000002071 12 1 -0.000003963 0.000008942 0.000005333 13 1 0.000004778 0.000000027 0.000004572 14 1 0.000006114 0.000008790 -0.000001091 15 1 0.000002965 -0.000010306 0.000004368 16 1 -0.000002600 0.000000787 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099992 RMS 0.000025200 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090644 -1.203512 -0.184803 2 6 0 -1.389780 -0.006771 0.405616 3 6 0 -1.049305 1.209273 -0.188477 4 6 0 1.048704 1.209857 -0.188091 5 6 0 1.389793 -0.006368 0.405571 6 6 0 1.091225 -1.202903 -0.185202 7 1 0 -1.276590 -2.124727 0.334206 8 1 0 -1.567043 -0.002846 1.467288 9 1 0 1.567155 -0.002910 1.467223 10 1 0 1.081987 -1.277053 -1.256648 11 1 0 1.277841 -2.124269 0.333298 12 1 0 -1.081626 -1.278265 -1.256222 13 1 0 -1.275935 2.123031 0.329794 14 1 0 -1.110628 1.283670 -1.259745 15 1 0 1.110195 1.284958 -1.259303 16 1 0 1.274735 2.123442 0.330752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367576 0.000000 3 C 2.413142 1.395576 0.000000 4 C 3.225085 2.789064 2.098009 0.000000 5 C 2.816782 2.779573 2.789242 1.395700 0.000000 6 C 2.181869 2.816946 3.224976 2.413136 1.367425 7 H 1.073585 2.122181 3.382368 4.098687 3.406190 8 H 2.097131 1.076376 2.116328 3.324615 3.141677 9 H 3.351795 3.141733 3.325145 2.116520 1.076371 10 H 2.423755 3.238267 3.444592 2.706962 2.114794 11 H 2.593443 3.406645 4.098824 3.382418 2.122089 12 H 1.074061 2.115032 2.707207 3.445281 3.238392 13 H 3.371206 2.134190 1.074671 2.550693 3.412651 14 H 2.709607 2.125227 1.075598 2.411764 3.269491 15 H 3.491522 3.269617 2.411604 1.075601 2.125442 16 H 4.114540 3.412192 2.550777 1.074674 2.134228 6 7 8 9 10 6 C 0.000000 7 H 2.593471 0.000000 8 H 3.352201 2.422936 0.000000 9 H 2.096902 3.724610 3.134198 0.000000 10 H 1.074048 2.968543 4.007592 3.046030 0.000000 11 H 1.073585 2.554431 3.725552 2.422737 1.812198 12 H 2.423642 1.812172 3.046281 4.007458 2.163613 13 H 4.114669 4.247760 2.428578 3.727805 4.431384 14 H 3.490822 3.766350 3.049615 4.032637 3.371183 15 H 2.709890 4.456676 4.032412 3.049813 2.562168 16 H 3.371121 4.955423 3.726731 2.428672 3.757706 11 12 13 14 15 11 H 0.000000 12 H 2.968060 0.000000 13 H 4.955940 3.757927 0.000000 14 H 4.456077 2.562102 1.805127 0.000000 15 H 3.766605 3.372566 2.986839 2.220823 0.000000 16 H 4.247714 4.431989 2.550670 2.987449 1.805105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348865 3.7582161 2.3799391 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 228.8297263887 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000002 0.000103 -0.015679 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.603908971 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700805. 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= 4.62D-02 8.81D-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= 3.32D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.011947247 0.001188769 0.000285910 2 6 0.000095603 -0.003638489 0.000556000 3 6 0.012693730 0.002307373 -0.001578873 4 6 -0.012674759 0.002239111 -0.001530063 5 6 -0.000086508 -0.003452139 0.000573356 6 6 0.011922283 0.001094534 0.000209585 7 1 -0.000120518 0.000070423 0.000036563 8 1 -0.000101121 -0.000150828 -0.000012642 9 1 0.000100469 -0.000117886 -0.000008201 10 1 -0.000643281 0.000174094 0.000487848 11 1 0.000113129 0.000070297 0.000035149 12 1 0.000636748 0.000195649 0.000500685 13 1 0.000053762 -0.000131827 -0.000117526 14 1 -0.000675824 0.000150189 0.000338138 15 1 0.000685907 0.000131432 0.000344205 16 1 -0.000052372 -0.000130701 -0.000120133 ------------------------------------------------------------------- Cartesian Forces: Max 0.012693730 RMS 0.003688717 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 = 0.000005164 at pt 1 Maximum DWI gradient std dev = 0.028738296 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 = 0.29070 NET REACTION COORDINATE UP TO THIS POINT = 0.29070 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110921 -1.201106 -0.183598 2 6 0 -1.389459 -0.012970 0.406209 3 6 0 -1.027403 1.212836 -0.190414 4 6 0 1.026820 1.213390 -0.190021 5 6 0 1.389478 -0.012467 0.406173 6 6 0 1.111480 -1.200524 -0.184038 7 1 0 -1.279486 -2.125228 0.335436 8 1 0 -1.568948 -0.005561 1.467396 9 1 0 1.569037 -0.005364 1.467349 10 1 0 1.068717 -1.273995 -1.254045 11 1 0 1.280647 -2.124774 0.334573 12 1 0 -1.068394 -1.275006 -1.253584 13 1 0 -1.274666 2.122143 0.327908 14 1 0 -1.124209 1.287051 -1.260002 15 1 0 1.123878 1.288153 -1.259548 16 1 0 1.273476 2.122592 0.328778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355405 0.000000 3 C 2.415396 1.410548 0.000000 4 C 3.224868 2.774501 2.054223 0.000000 5 C 2.830669 2.778937 2.774634 1.410565 0.000000 6 C 2.222402 2.830790 3.224774 2.415406 1.355401 7 H 1.073226 2.116302 3.388619 4.091641 3.404722 8 H 2.089234 1.076284 2.127463 3.312233 3.143012 9 H 3.367135 3.143051 3.312656 2.127495 1.076284 10 H 2.429402 3.223238 3.421894 2.705733 2.109660 11 H 2.615581 3.405042 4.091741 3.388653 2.116320 12 H 1.073377 2.109676 2.705803 3.422456 3.223342 13 H 3.366368 2.139630 1.075470 2.528027 3.414725 14 H 2.711041 2.129947 1.076521 2.403584 3.283825 15 H 3.514030 3.283981 2.403482 1.076521 2.129972 16 H 4.122480 3.414358 2.528094 1.075471 2.139608 6 7 8 9 10 6 C 0.000000 7 H 2.615655 0.000000 8 H 3.367472 2.420353 0.000000 9 H 2.089222 3.726813 3.137984 0.000000 10 H 1.073379 2.960592 3.996554 3.043967 0.000000 11 H 1.073225 2.560134 3.727538 2.420382 1.814510 12 H 2.429265 1.814503 3.043974 3.996437 2.137111 13 H 4.122608 4.247381 2.431493 3.729779 4.419024 14 H 3.513408 3.770038 3.050793 4.045041 3.371635 15 H 2.711160 4.468927 4.044902 3.050790 2.562748 16 H 3.366352 4.955969 3.728922 2.431439 3.752874 11 12 13 14 15 11 H 0.000000 12 H 2.960125 0.000000 13 H 4.956407 3.752904 0.000000 14 H 4.468395 2.562673 1.800410 0.000000 15 H 3.770129 3.372815 2.994756 2.248087 0.000000 16 H 4.247375 4.419490 2.548142 2.995204 1.800402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318205 3.7585583 2.3793341 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 228.8133695483 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= -0.000001 0.000101 0.000074 Rot= 1.000000 -0.000013 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724437. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.607024741 A.U. after 10 cycles NFock= 10 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=4700847. 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= 4.62D-02 8.05D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-12 4.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.06D-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 -0.021467282 0.001788053 0.000606588 2 6 0.000429408 -0.005730038 0.000996732 3 6 0.023660493 0.003753468 -0.002382557 4 6 -0.023656252 0.003741838 -0.002398398 5 6 -0.000429963 -0.005725335 0.000989339 6 6 0.021462646 0.001804997 0.000607239 7 1 -0.000401549 0.000015042 0.000061659 8 1 -0.000226452 -0.000223584 -0.000005237 9 1 0.000226498 -0.000222028 -0.000005549 10 1 -0.001072362 0.000298210 0.000574352 11 1 0.000399377 0.000016230 0.000063035 12 1 0.001073962 0.000300398 0.000573686 13 1 0.000225595 -0.000178440 -0.000195459 14 1 -0.001109799 0.000269696 0.000355580 15 1 0.001111460 0.000268497 0.000356518 16 1 -0.000225779 -0.000177004 -0.000197531 ------------------------------------------------------------------- Cartesian Forces: Max 0.023660493 RMS 0.006711886 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 = 0.000014025 at pt 18 Maximum DWI gradient std dev = 0.018453820 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 0.58129 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130959 -1.199388 -0.182778 2 6 0 -1.388917 -0.018265 0.407095 3 6 0 -1.004895 1.216220 -0.192348 4 6 0 1.004315 1.216764 -0.191968 5 6 0 1.388936 -0.017757 0.407053 6 6 0 1.131514 -1.198793 -0.183219 7 1 0 -1.285148 -2.125790 0.336176 8 1 0 -1.571792 -0.007689 1.467543 9 1 0 1.571884 -0.007478 1.467490 10 1 0 1.057106 -1.271104 -1.251000 11 1 0 1.286290 -2.125324 0.335328 12 1 0 -1.056767 -1.272097 -1.250546 13 1 0 -1.271524 2.121027 0.326097 14 1 0 -1.136124 1.290190 -1.259285 15 1 0 1.135809 1.291288 -1.258832 16 1 0 1.270330 2.121482 0.326950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345193 0.000000 3 C 2.418915 1.425047 0.000000 4 C 3.224480 2.758937 2.009210 0.000000 5 C 2.845000 2.777853 2.759059 1.425062 0.000000 6 C 2.262474 2.845117 3.224378 2.418919 1.345188 7 H 1.072990 2.111270 3.395130 4.085736 3.405810 8 H 2.082796 1.076153 2.138824 3.299938 3.144941 9 H 3.383696 3.144980 3.300347 2.138856 1.076152 10 H 2.435954 3.209660 3.399908 2.704408 2.104786 11 H 2.639865 3.406110 4.085816 3.395159 2.111283 12 H 1.072809 2.104802 2.704477 3.400453 3.209745 13 H 3.362123 2.144041 1.076361 2.503104 3.414528 14 H 2.712359 2.133724 1.077519 2.392914 3.295957 15 H 3.535477 3.296132 2.392830 1.077518 2.133739 16 H 4.129672 3.414167 2.503162 1.076362 2.144022 6 7 8 9 10 6 C 0.000000 7 H 2.639952 0.000000 8 H 3.384022 2.418368 0.000000 9 H 2.082786 3.732258 3.143676 0.000000 10 H 1.072810 2.955633 3.987204 3.041699 0.000000 11 H 1.072990 2.571438 3.732951 2.418394 1.816219 12 H 2.435803 1.816214 3.041708 3.987078 2.113874 13 H 4.129794 4.246851 2.434028 3.730722 4.406394 14 H 3.534846 3.773145 3.051211 4.056175 3.372025 15 H 2.712464 4.481239 4.056053 3.051195 2.563612 16 H 3.362107 4.956800 3.729877 2.433976 3.747670 11 12 13 14 15 11 H 0.000000 12 H 2.955149 0.000000 13 H 4.957217 3.747695 0.000000 14 H 4.480693 2.563531 1.795010 0.000000 15 H 3.773225 3.373189 2.999287 2.271933 0.000000 16 H 4.246844 4.406842 2.541855 2.999701 1.795000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5274928 3.7589527 2.3784217 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 228.7945513858 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000091 0.000115 Rot= 1.000000 -0.000019 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.611645142 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700771. 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= 4.60D-02 7.19D-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= 3.05D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.96D-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 -0.027695293 0.001563887 0.000480606 2 6 0.000945228 -0.006297521 0.001571710 3 6 0.031698933 0.004511097 -0.002907316 4 6 -0.031695668 0.004497353 -0.002926337 5 6 -0.000944956 -0.006292900 0.001566014 6 6 0.027690412 0.001580162 0.000477959 7 1 -0.000890536 -0.000033118 0.000031248 8 1 -0.000397539 -0.000218428 0.000005372 9 1 0.000397925 -0.000216962 0.000004817 10 1 -0.001184225 0.000335105 0.000637724 11 1 0.000888573 -0.000031906 0.000032532 12 1 0.001186054 0.000336988 0.000637536 13 1 0.000541969 -0.000209977 -0.000224581 14 1 -0.001200395 0.000342937 0.000419508 15 1 0.001202163 0.000342647 0.000419380 16 1 -0.000542646 -0.000209364 -0.000226172 ------------------------------------------------------------------- Cartesian Forces: Max 0.031698933 RMS 0.008782422 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 = 0.000014315 at pt 28 Maximum DWI gradient std dev = 0.011109677 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 0.87189 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150767 -1.198344 -0.182330 2 6 0 -1.388087 -0.022549 0.408222 3 6 0 -0.981853 1.219284 -0.194211 4 6 0 0.981276 1.219817 -0.193843 5 6 0 1.388106 -0.022039 0.408175 6 6 0 1.151319 -1.197737 -0.182773 7 1 0 -1.294411 -2.126448 0.336318 8 1 0 -1.575546 -0.009096 1.467694 9 1 0 1.575642 -0.008873 1.467636 10 1 0 1.047680 -1.268666 -1.247731 11 1 0 1.295539 -2.125973 0.335479 12 1 0 -1.047325 -1.269646 -1.247281 13 1 0 -1.265883 2.119754 0.324495 14 1 0 -1.145555 1.293144 -1.257694 15 1 0 1.145255 1.294243 -1.257243 16 1 0 1.264682 2.120211 0.325336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336999 0.000000 3 C 2.423551 1.438784 0.000000 4 C 3.223855 2.742232 1.963129 0.000000 5 C 2.859766 2.776192 2.742345 1.438800 0.000000 6 C 2.302086 2.859881 3.223747 2.423552 1.336994 7 H 1.072851 2.107211 3.401923 4.081338 3.410220 8 H 2.077817 1.076012 2.150190 3.287593 3.147376 9 H 3.401548 3.147417 3.287991 2.150225 1.076011 10 H 2.444012 3.198116 3.379172 2.703264 2.100475 11 H 2.667027 3.410503 4.081401 3.401949 2.107224 12 H 1.072336 2.100490 2.703334 3.379701 3.198184 13 H 3.358555 2.147418 1.077299 2.475537 3.411442 14 H 2.713659 2.136620 1.078540 2.379194 3.305187 15 H 3.555298 3.305380 2.379127 1.078540 2.136631 16 H 4.135810 3.411081 2.475585 1.077300 2.147401 6 7 8 9 10 6 C 0.000000 7 H 2.667125 0.000000 8 H 3.401867 2.417070 0.000000 9 H 2.077811 3.741819 3.151187 0.000000 10 H 1.072337 2.954724 3.980121 3.039579 0.000000 11 H 1.072850 2.589950 3.742486 2.417095 1.817406 12 H 2.443846 1.817401 3.039587 3.979985 2.095006 13 H 4.135931 4.246314 2.436144 3.729891 4.393843 14 H 3.554655 3.775798 3.050977 4.065413 3.372425 15 H 2.713758 4.493611 4.065308 3.050952 2.564783 16 H 3.358542 4.958145 3.729052 2.436092 3.742475 11 12 13 14 15 11 H 0.000000 12 H 2.954224 0.000000 13 H 4.958548 3.742496 0.000000 14 H 4.493051 2.564693 1.789157 0.000000 15 H 3.775874 3.373579 2.999492 2.290811 0.000000 16 H 4.246308 4.394273 2.530566 2.999878 1.789147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5222236 3.7593835 2.3772927 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 228.7768219097 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000084 0.000144 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.617207796 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700746. 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= 4.58D-02 6.93D-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= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-05 9.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.030988813 0.000910989 0.000109049 2 6 0.001574363 -0.005640729 0.002047799 3 6 0.036519467 0.004500774 -0.003051553 4 6 -0.036516365 0.004484664 -0.003071665 5 6 -0.001574394 -0.005637486 0.002040991 6 6 0.030984448 0.000928613 0.000105198 7 1 -0.001519802 -0.000075038 -0.000036027 8 1 -0.000558021 -0.000133949 0.000007471 9 1 0.000558441 -0.000132433 0.000006810 10 1 -0.001040282 0.000297417 0.000653421 11 1 0.001517941 -0.000073601 -0.000035016 12 1 0.001042230 0.000299080 0.000653364 13 1 0.000959745 -0.000230163 -0.000212552 14 1 -0.001000542 0.000365863 0.000498307 15 1 0.001002167 0.000365926 0.000498231 16 1 -0.000960582 -0.000229929 -0.000213829 ------------------------------------------------------------------- Cartesian Forces: Max 0.036519467 RMS 0.009935734 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 = 0.000011949 at pt 33 Maximum DWI gradient std dev = 0.007748982 at pt 24 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.16247 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170373 -1.197865 -0.182213 2 6 0 -1.386919 -0.025821 0.409513 3 6 0 -0.958508 1.221911 -0.195939 4 6 0 0.957932 1.222434 -0.195583 5 6 0 1.386938 -0.025309 0.409461 6 6 0 1.170922 -1.197247 -0.182659 7 1 0 -1.307837 -2.127178 0.335831 8 1 0 -1.580080 -0.009595 1.467789 9 1 0 1.580178 -0.009361 1.467727 10 1 0 1.040695 -1.266862 -1.244410 11 1 0 1.308951 -2.126691 0.334998 12 1 0 -1.040326 -1.267831 -1.243961 13 1 0 -1.257478 2.118387 0.323190 14 1 0 -1.152072 1.295889 -1.255381 15 1 0 1.151785 1.296989 -1.254933 16 1 0 1.256271 2.118845 0.324023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330684 0.000000 3 C 2.429072 1.451531 0.000000 4 C 3.222996 2.724447 1.916440 0.000000 5 C 2.874857 2.773858 2.724552 1.451547 0.000000 6 C 2.341295 2.874971 3.222882 2.429071 1.330679 7 H 1.072795 2.104135 3.408989 4.078726 3.418346 8 H 2.074211 1.075883 2.161238 3.275089 3.150159 9 H 3.420581 3.150200 3.275476 2.161275 1.075882 10 H 2.453944 3.188880 3.360074 2.702495 2.096814 11 H 2.697642 3.418615 4.078774 3.409013 2.104147 12 H 1.071969 2.096829 2.702566 3.360588 3.188931 13 H 3.355674 2.149846 1.078215 2.445383 3.405263 14 H 2.714927 2.138677 1.079518 2.362348 3.311169 15 H 3.573155 3.311378 2.362295 1.079517 2.138686 16 H 4.140705 3.404901 2.445423 1.078216 2.149830 6 7 8 9 10 6 C 0.000000 7 H 2.697748 0.000000 8 H 3.420892 2.416527 0.000000 9 H 2.074207 3.755924 3.160258 0.000000 10 H 1.071970 2.958530 3.975576 3.037769 0.000000 11 H 1.072794 2.616788 3.756569 2.416552 1.818185 12 H 2.453765 1.818181 3.037776 3.975430 2.081021 13 H 4.140826 4.245883 2.437722 3.726871 4.381653 14 H 3.572501 3.778042 3.050104 4.072369 3.372839 15 H 2.715023 4.506127 4.072279 3.050073 2.566279 16 H 3.355663 4.960191 3.726036 2.437670 3.737575 11 12 13 14 15 11 H 0.000000 12 H 2.958015 0.000000 13 H 4.960584 3.737592 0.000000 14 H 4.505552 2.566180 1.783116 0.000000 15 H 3.778117 3.373985 2.994948 2.303857 0.000000 16 H 4.245877 4.382066 2.513748 2.995311 1.783105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5165874 3.7595868 2.3759849 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 228.7656656304 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000079 0.000160 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.623236976 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700746. 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 6.65D-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= 2.71D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 8.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 3.65D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.032136018 0.000242230 -0.000299656 2 6 0.002237754 -0.004382121 0.002301036 3 6 0.038437044 0.003907228 -0.002875489 4 6 -0.038433787 0.003890293 -0.002895355 5 6 -0.002238101 -0.004379787 0.002293498 6 6 0.032132181 0.000260017 -0.000304297 7 1 -0.002190529 -0.000095600 -0.000118120 8 1 -0.000678345 -0.000000723 -0.000003998 9 1 0.000678617 0.000000831 -0.000004715 10 1 -0.000747741 0.000205106 0.000628080 11 1 0.002188757 -0.000093890 -0.000117344 12 1 0.000749645 0.000206550 0.000628197 13 1 0.001378265 -0.000235147 -0.000171444 14 1 -0.000633465 0.000355028 0.000556092 15 1 0.000634836 0.000355259 0.000556006 16 1 -0.001379112 -0.000235273 -0.000172489 ------------------------------------------------------------------- Cartesian Forces: Max 0.038437044 RMS 0.010352413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009530 at pt 45 Maximum DWI gradient std dev = 0.005994908 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 1.45305 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189862 -1.197788 -0.182365 2 6 0 -1.385384 -0.028168 0.410878 3 6 0 -0.935164 1.224015 -0.197479 4 6 0 0.934590 1.224528 -0.197135 5 6 0 1.385403 -0.027655 0.410822 6 6 0 1.190409 -1.197160 -0.182814 7 1 0 -1.325778 -2.127867 0.334736 8 1 0 -1.585243 -0.009070 1.467753 9 1 0 1.585342 -0.008825 1.467686 10 1 0 1.036231 -1.265844 -1.241152 11 1 0 1.326880 -2.127368 0.333909 12 1 0 -1.035849 -1.266804 -1.240704 13 1 0 -1.246440 2.116967 0.322238 14 1 0 -1.155569 1.298413 -1.252537 15 1 0 1.155291 1.299516 -1.252090 16 1 0 1.245226 2.117422 0.323064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325963 0.000000 3 C 2.435207 1.463133 0.000000 4 C 3.221976 2.705773 1.869754 0.000000 5 C 2.890168 2.770787 2.705871 1.463149 0.000000 6 C 2.380271 2.890280 3.221857 2.435204 1.325959 7 H 1.072807 2.101925 3.416277 4.078076 3.430332 8 H 2.071779 1.075776 2.171658 3.262388 3.153123 9 H 3.440649 3.153162 3.262762 2.171696 1.075775 10 H 2.465999 3.182022 3.342910 2.702268 2.093812 11 H 2.732150 3.430589 4.078110 3.416299 2.101936 12 H 1.071711 2.093827 2.702338 3.343411 3.182056 13 H 3.353420 2.151457 1.079056 2.413108 3.396151 14 H 2.716149 2.139996 1.080399 2.342669 3.313873 15 H 3.588953 3.314096 2.342628 1.080399 2.140002 16 H 4.144362 3.395788 2.413139 1.079056 2.151443 6 7 8 9 10 6 C 0.000000 7 H 2.732265 0.000000 8 H 3.440955 2.416682 0.000000 9 H 2.071778 3.774724 3.170585 0.000000 10 H 1.071713 2.967422 3.973635 3.036350 0.000000 11 H 1.072806 2.652658 3.775347 2.416708 1.818658 12 H 2.465807 1.818654 3.036357 3.973478 2.072080 13 H 4.144484 4.245594 2.438652 3.721563 4.370147 14 H 3.588287 3.779921 3.048624 4.076895 3.373356 15 H 2.716243 4.518924 4.076821 3.048586 2.568145 16 H 3.353412 4.963132 3.720730 2.438598 3.733221 11 12 13 14 15 11 H 0.000000 12 H 2.966894 0.000000 13 H 4.963515 3.733234 0.000000 14 H 4.518333 2.568036 1.777134 0.000000 15 H 3.779996 3.374495 2.985807 2.310860 0.000000 16 H 4.245589 4.370544 2.491666 2.986153 1.777124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112502 3.7590684 2.3744572 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 228.7659044429 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000080 0.000164 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.629375871 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700758. 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 6.34D-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= 2.56D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. 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 -0.031889287 -0.000210404 -0.000626838 2 6 0.002843407 -0.003011821 0.002316193 3 6 0.037925839 0.002977065 -0.002486110 4 6 -0.037922306 0.002960632 -0.002504723 5 6 -0.002843980 -0.003010161 0.002308119 6 6 0.031885885 -0.000193171 -0.000631872 7 1 -0.002815126 -0.000081928 -0.000195670 8 1 -0.000748775 0.000148262 -0.000028628 9 1 0.000748816 0.000149800 -0.000029356 10 1 -0.000402147 0.000082300 0.000576654 11 1 0.002813434 -0.000079966 -0.000195071 12 1 0.000403931 0.000083523 0.000576936 13 1 0.001700091 -0.000231238 -0.000116227 14 1 -0.000228252 0.000324216 0.000576882 15 1 0.000229314 0.000324558 0.000576763 16 1 -0.001700842 -0.000231667 -0.000117052 ------------------------------------------------------------------- Cartesian Forces: Max 0.037925839 RMS 0.010217489 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= -0.0018566461 Current lowest Hessian eigenvalue = 0.0005945840 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007361 at pt 33 Maximum DWI gradient std dev = 0.004788360 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 1.74364 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209402 -1.197940 -0.182723 2 6 0 -1.383474 -0.029723 0.412238 3 6 0 -0.912178 1.225546 -0.198796 4 6 0 0.911607 1.226049 -0.198464 5 6 0 1.383493 -0.029209 0.412177 6 6 0 1.209947 -1.197301 -0.183175 7 1 0 -1.348464 -2.128334 0.333101 8 1 0 -1.590894 -0.007473 1.467510 9 1 0 1.590993 -0.007217 1.467438 10 1 0 1.034249 -1.265723 -1.238014 11 1 0 1.349554 -2.127819 0.332277 12 1 0 -1.033854 -1.266675 -1.237565 13 1 0 -1.233255 2.115480 0.321662 14 1 0 -1.156266 1.300710 -1.249351 15 1 0 1.155995 1.301817 -1.248906 16 1 0 1.232036 2.115931 0.322483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322502 0.000000 3 C 2.441697 1.473493 0.000000 4 C 3.220970 2.686506 1.823785 0.000000 5 C 2.905674 2.766967 2.686597 1.473510 0.000000 6 C 2.419349 2.905785 3.220846 2.441693 1.322498 7 H 1.072868 2.100394 3.423707 4.079506 3.446181 8 H 2.070270 1.075694 2.181185 3.249547 3.156133 9 H 3.461656 3.156170 3.249908 2.181224 1.075693 10 H 2.480364 3.177485 3.327908 2.702709 2.091427 11 H 2.770948 3.446425 4.079525 3.423728 2.100404 12 H 1.071556 2.091442 2.702778 3.328396 3.177504 13 H 3.351675 2.152363 1.079791 2.379506 3.384561 14 H 2.717310 2.140690 1.081154 2.320783 3.313568 15 H 3.602864 3.313804 2.320751 1.081154 2.140696 16 H 4.146998 3.384196 2.379531 1.079792 2.152350 6 7 8 9 10 6 C 0.000000 7 H 2.771070 0.000000 8 H 3.461959 2.417376 0.000000 9 H 2.070271 3.798192 3.181887 0.000000 10 H 1.071558 2.981580 3.974221 3.035337 0.000000 11 H 1.072867 2.698018 3.798796 2.417403 1.818912 12 H 2.480160 1.818908 3.035344 3.974052 2.068103 13 H 4.147121 4.245393 2.438812 3.714165 4.359667 14 H 3.602187 3.781460 3.046569 4.079099 3.374176 15 H 2.717404 4.532217 4.079038 3.046525 2.570448 16 H 3.351669 4.967180 3.713336 2.438756 3.729592 11 12 13 14 15 11 H 0.000000 12 H 2.981041 0.000000 13 H 4.967555 3.729600 0.000000 14 H 4.531610 2.570328 1.771401 0.000000 15 H 3.781535 3.375309 2.972750 2.312260 0.000000 16 H 4.245388 4.360049 2.465291 2.973085 1.771391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5068535 3.7570461 2.3725462 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 228.7788279694 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000084 0.000158 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.635362435 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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= 4.55D-02 6.04D-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= 2.42D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.030802358 -0.000388142 -0.000837153 2 6 0.003298538 -0.001800163 0.002142480 3 6 0.035424312 0.001922800 -0.001987457 4 6 -0.035420519 0.001907963 -0.002004029 5 6 -0.003299197 -0.001798975 0.002134006 6 6 0.030799262 -0.000371901 -0.000842317 7 1 -0.003332463 -0.000028533 -0.000256525 8 1 -0.000771370 0.000286260 -0.000061579 9 1 0.000771166 0.000287719 -0.000062289 10 1 -0.000064974 -0.000049507 0.000513755 11 1 0.003330838 -0.000026380 -0.000256039 12 1 0.000066608 -0.000048490 0.000514176 13 1 0.001860785 -0.000227137 -0.000059145 14 1 0.000118478 0.000280901 0.000560997 15 1 -0.000117713 0.000281362 0.000560853 16 1 -0.001861393 -0.000227777 -0.000059733 ------------------------------------------------------------------- Cartesian Forces: Max 0.035424312 RMS 0.009675305 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 = 0.000005803 at pt 33 Maximum DWI gradient std dev = 0.003974903 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.03422 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229253 -1.198160 -0.183237 2 6 0 -1.381218 -0.030627 0.413535 3 6 0 -0.889969 1.226480 -0.199870 4 6 0 0.889401 1.226974 -0.199548 5 6 0 1.381236 -0.030112 0.413469 6 6 0 1.229796 -1.197511 -0.183692 7 1 0 -1.376109 -2.128336 0.331011 8 1 0 -1.596922 -0.004815 1.467004 9 1 0 1.597019 -0.004548 1.466925 10 1 0 1.034690 -1.266585 -1.235009 11 1 0 1.377186 -2.127804 0.330191 12 1 0 -1.034282 -1.267530 -1.234557 13 1 0 -1.218672 2.113868 0.321462 14 1 0 -1.154641 1.302757 -1.245989 15 1 0 1.154376 1.303868 -1.245545 16 1 0 1.217449 2.114313 0.322279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319986 0.000000 3 C 2.448320 1.482535 0.000000 4 C 3.220285 2.667047 1.779370 0.000000 5 C 2.921480 2.762454 2.667130 1.482551 0.000000 6 C 2.459050 2.921591 3.220156 2.448315 1.319983 7 H 1.072961 2.099339 3.431175 4.083153 3.465875 8 H 2.069431 1.075635 2.189598 3.236742 3.159114 9 H 3.483613 3.159146 3.237090 2.189635 1.075633 10 H 2.497267 3.175201 3.315298 2.703909 2.089602 11 H 2.814493 3.466106 4.083158 3.431194 2.099348 12 H 1.071494 2.089617 2.703976 3.315773 3.175203 13 H 3.350278 2.152616 1.080412 2.345635 3.371148 14 H 2.718380 2.140857 1.081773 2.297583 3.310742 15 H 3.615291 3.310990 2.297558 1.081773 2.140863 16 H 4.149021 3.370781 2.345656 1.080412 2.152604 6 7 8 9 10 6 C 0.000000 7 H 2.814622 0.000000 8 H 3.483914 2.418384 0.000000 9 H 2.069433 3.826260 3.193941 0.000000 10 H 1.071496 3.001164 3.977225 3.034700 0.000000 11 H 1.072961 2.753295 3.826845 2.418410 1.819025 12 H 2.497052 1.819021 3.034706 3.977043 2.068972 13 H 4.149146 4.245136 2.438064 3.705116 4.350598 14 H 3.614603 3.782642 3.043959 4.079287 3.375619 15 H 2.718477 4.546307 4.079241 3.043909 2.573260 16 H 3.350275 4.972594 3.704293 2.438003 3.726798 11 12 13 14 15 11 H 0.000000 12 H 3.000614 0.000000 13 H 4.972960 3.726801 0.000000 14 H 4.545683 2.573128 1.766042 0.000000 15 H 3.782719 3.376749 2.956850 2.309017 0.000000 16 H 4.245131 4.350965 2.436121 2.957178 1.766033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5039549 3.7523871 2.3699316 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 228.7998824955 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000091 0.000145 Rot= 1.000000 -0.000018 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.640999467 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700828. 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 5.74D-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 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-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 -0.029226936 -0.000332045 -0.000940223 2 6 0.003517748 -0.000857719 0.001852855 3 6 0.031307164 0.000901936 -0.001462819 4 6 -0.031303209 0.000889572 -0.001476751 5 6 -0.003518352 -0.000856832 0.001844110 6 6 0.029224033 -0.000317033 -0.000945376 7 1 -0.003705106 0.000062310 -0.000295759 8 1 -0.000753253 0.000394954 -0.000095657 9 1 0.000752834 0.000396273 -0.000096332 10 1 0.000234113 -0.000173848 0.000448717 11 1 0.003703537 0.000064570 -0.000295333 12 1 -0.000232636 -0.000173018 0.000449251 13 1 0.001836181 -0.000227279 -0.000008193 14 1 0.000351819 0.000227778 0.000515077 15 1 -0.000351290 0.000228399 0.000514940 16 1 -0.001836646 -0.000228019 -0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.031307164 RMS 0.008834890 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 = 0.000004730 at pt 33 Maximum DWI gradient std dev = 0.003554576 at pt 71 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 2.32480 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249766 -1.198313 -0.183873 2 6 0 -1.378691 -0.031012 0.414738 3 6 0 -0.869068 1.226813 -0.200694 4 6 0 0.868503 1.227299 -0.200381 5 6 0 1.378709 -0.030497 0.414665 6 6 0 1.250307 -1.197654 -0.184333 7 1 0 -1.408978 -2.127585 0.328562 8 1 0 -1.603247 -0.001148 1.466203 9 1 0 1.603340 -0.000870 1.466120 10 1 0 1.037576 -1.268502 -1.232126 11 1 0 1.410042 -2.127032 0.327745 12 1 0 -1.037157 -1.269440 -1.231670 13 1 0 -1.203627 2.112046 0.321624 14 1 0 -1.151353 1.304492 -1.242594 15 1 0 1.151092 1.305610 -1.242151 16 1 0 1.202400 2.112484 0.322440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318161 0.000000 3 C 2.454883 1.490166 0.000000 4 C 3.220392 2.647942 1.737571 0.000000 5 C 2.937843 2.757400 2.648018 1.490182 0.000000 6 C 2.500073 2.937953 3.220257 2.454878 1.318158 7 H 1.073073 2.098562 3.438546 4.089247 3.489469 8 H 2.069035 1.075591 2.196692 3.224303 3.162065 9 H 3.506645 3.162091 3.224636 2.196727 1.075590 10 H 2.517081 3.175199 3.305411 2.705939 2.088288 11 H 2.863364 3.489685 4.089238 3.438563 2.098570 12 H 1.071513 2.088303 2.706001 3.305873 3.175186 13 H 3.349049 2.152211 1.080918 2.312788 3.356725 14 H 2.719302 2.140561 1.082253 2.274199 3.306042 15 H 3.626803 3.306303 2.274178 1.082254 2.140567 16 H 4.151006 3.356356 2.312805 1.080918 2.152199 6 7 8 9 10 6 C 0.000000 7 H 2.863500 0.000000 8 H 3.506945 2.419443 0.000000 9 H 2.069037 3.858888 3.206587 0.000000 10 H 1.071515 3.026450 3.982602 3.034388 0.000000 11 H 1.073072 2.819020 3.859454 2.419468 1.819066 12 H 2.516855 1.819062 3.034393 3.982406 2.074733 13 H 4.151131 4.244607 2.436257 3.695043 4.343412 14 H 3.626102 3.783391 3.040803 4.077920 3.378138 15 H 2.719403 4.561570 4.077889 3.040748 2.576633 16 H 3.349049 4.979711 3.694225 2.436191 3.724904 11 12 13 14 15 11 H 0.000000 12 H 3.025892 0.000000 13 H 4.980069 3.724900 0.000000 14 H 4.560928 2.576487 1.761151 0.000000 15 H 3.783472 3.379264 2.939460 2.302445 0.000000 16 H 4.244602 4.343764 2.406027 2.939785 1.761142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030123 3.7435343 2.3661060 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 228.8166825601 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000099 0.000130 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.646139832 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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 5.46D-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= 2.17D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-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 -0.027363344 -0.000121131 -0.000959568 2 6 0.003427249 -0.000211095 0.001519400 3 6 0.025955273 0.000024336 -0.000973991 4 6 -0.025951305 0.000015100 -0.000984871 5 6 -0.003427675 -0.000210365 0.001510538 6 6 0.027360556 -0.000107453 -0.000964654 7 1 -0.003910547 0.000182236 -0.000313878 8 1 -0.000702841 0.000463099 -0.000123057 9 1 0.000702264 0.000464224 -0.000123682 10 1 0.000486771 -0.000278397 0.000385414 11 1 0.003909028 0.000184507 -0.000313471 12 1 -0.000485446 -0.000277738 0.000386034 13 1 0.001639136 -0.000229690 0.000031749 14 1 0.000454159 0.000165980 0.000446189 15 1 -0.000453784 0.000166806 0.000446103 16 1 -0.001639494 -0.000230419 0.000031744 ------------------------------------------------------------------- Cartesian Forces: Max 0.027363344 RMS 0.007794266 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 = 0.000003909 at pt 29 Maximum DWI gradient std dev = 0.003544531 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 = 0.29054 NET REACTION COORDINATE UP TO THIS POINT = 2.61534 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271338 -1.198285 -0.184616 2 6 0 -1.376055 -0.031004 0.415837 3 6 0 -0.850176 1.226556 -0.201272 4 6 0 0.849614 1.227036 -0.200966 5 6 0 1.376072 -0.030489 0.415756 6 6 0 1.271876 -1.197615 -0.185079 7 1 0 -1.447319 -2.125753 0.325850 8 1 0 -1.609799 0.003418 1.465125 9 1 0 1.609885 0.003706 1.465035 10 1 0 1.043093 -1.271525 -1.229365 11 1 0 1.448368 -2.125177 0.325036 12 1 0 -1.042661 -1.272458 -1.228903 13 1 0 -1.189199 2.109943 0.322115 14 1 0 -1.147181 1.305804 -1.239312 15 1 0 1.146924 1.306932 -1.238869 16 1 0 1.187969 2.110375 0.322933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316835 0.000000 3 C 2.461201 1.496272 0.000000 4 C 3.221938 2.629964 1.699790 0.000000 5 C 2.955160 2.752126 2.630031 1.496286 0.000000 6 C 2.543215 2.955270 3.221797 2.461197 1.316831 7 H 1.073192 2.097891 3.445636 4.098124 3.517065 8 H 2.068887 1.075559 2.202265 3.212757 3.165083 9 H 3.530946 3.165100 3.213074 2.202296 1.075558 10 H 2.540365 3.177712 3.298765 2.708845 2.087455 11 H 2.918163 3.517268 4.098100 3.445652 2.097899 12 H 1.071602 2.087469 2.708901 3.299216 3.177681 13 H 3.347819 2.151128 1.081315 2.282519 3.342279 14 H 2.719975 2.139850 1.082598 2.252011 3.300263 15 H 3.638070 3.300537 2.251994 1.082599 2.139857 16 H 4.153676 3.341908 2.282534 1.081315 2.151115 6 7 8 9 10 6 C 0.000000 7 H 2.918306 0.000000 8 H 3.531247 2.420272 0.000000 9 H 2.068889 3.896002 3.219684 0.000000 10 H 1.071605 3.057866 3.990437 3.034347 0.000000 11 H 1.073191 2.895687 3.896551 2.420296 1.819102 12 H 2.540128 1.819098 3.034352 3.990226 2.085754 13 H 4.153803 4.243554 2.433273 3.684748 4.338726 14 H 3.637356 3.783570 3.037137 4.075582 3.382311 15 H 2.720082 4.578402 4.075568 3.037076 2.580565 16 H 3.347822 4.988940 3.683934 2.433200 3.723958 11 12 13 14 15 11 H 0.000000 12 H 3.057300 0.000000 13 H 4.989290 3.723945 0.000000 14 H 4.577740 2.580401 1.756832 0.000000 15 H 3.783655 3.383435 2.922151 2.294105 0.000000 16 H 4.243550 4.339062 2.377167 2.922476 1.756824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5043746 3.7284850 2.3603618 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 228.8073182880 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000106 0.000112 Rot= 1.000000 0.000008 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.650689802 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=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= 4.52D-02 5.21D-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= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 2.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.56D-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 -0.025317839 0.000160514 -0.000917166 2 6 0.002974800 0.000151625 0.001202615 3 6 0.019880321 -0.000637525 -0.000566020 4 6 -0.019876508 -0.000643275 -0.000573659 5 6 -0.002974956 0.000152322 0.001193833 6 6 0.025315128 0.000172838 -0.000922194 7 1 -0.003934839 0.000317363 -0.000314607 8 1 -0.000628838 0.000484923 -0.000136422 9 1 0.000628177 0.000485808 -0.000136989 10 1 0.000695168 -0.000352958 0.000323810 11 1 0.003933379 0.000319543 -0.000314198 12 1 -0.000693995 -0.000352465 0.000324490 13 1 0.001314961 -0.000227679 0.000057109 14 1 0.000438353 0.000098104 0.000360977 15 1 -0.000438042 0.000099168 0.000360984 16 1 -0.001315268 -0.000228306 0.000057437 ------------------------------------------------------------------- Cartesian Forces: Max 0.025317839 RMS 0.006668172 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 = 0.000003030 at pt 28 Maximum DWI gradient std dev = 0.003935852 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.90579 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294297 -1.197983 -0.185452 2 6 0 -1.373604 -0.030735 0.416846 3 6 0 -0.834149 1.225750 -0.201621 4 6 0 0.833590 1.226226 -0.201321 5 6 0 1.373622 -0.030218 0.416757 6 6 0 1.294833 -1.197302 -0.185921 7 1 0 -1.491021 -2.122523 0.322991 8 1 0 -1.616475 0.008668 1.463858 9 1 0 1.616554 0.008964 1.463762 10 1 0 1.051593 -1.275631 -1.226767 11 1 0 1.492055 -2.121924 0.322181 12 1 0 -1.051149 -1.276559 -1.226299 13 1 0 -1.176542 2.107555 0.322859 14 1 0 -1.142974 1.306537 -1.236318 15 1 0 1.142720 1.307678 -1.235875 16 1 0 1.175308 2.107981 0.323682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.467079 1.500756 0.000000 4 C 3.225669 2.614151 1.667739 0.000000 5 C 2.973906 2.747226 2.614211 1.500769 0.000000 6 C 2.589129 2.974015 3.225522 2.467077 1.315870 7 H 1.073308 2.097183 3.452193 4.110090 3.548621 8 H 2.068823 1.075534 2.206160 3.202825 3.168376 9 H 3.556639 3.168384 3.203126 2.206187 1.075532 10 H 2.567794 3.183208 3.296036 2.712629 2.087086 11 H 2.979113 3.548808 4.110050 3.452207 2.097189 12 H 1.071754 2.087099 2.712675 3.296476 3.183160 13 H 3.346465 2.149407 1.081615 2.256576 3.328997 14 H 2.720264 2.138793 1.082819 2.232593 3.294363 15 H 3.649764 3.294651 2.232578 1.082819 2.138803 16 H 4.157831 3.328624 2.256589 1.081615 2.149392 6 7 8 9 10 6 C 0.000000 7 H 2.979263 0.000000 8 H 3.556943 2.420598 0.000000 9 H 2.068825 3.937210 3.233029 0.000000 10 H 1.071757 3.095782 4.000934 3.034520 0.000000 11 H 1.073307 2.983076 3.937741 2.420618 1.819192 12 H 2.567547 1.819188 3.034525 4.000704 2.102742 13 H 4.157959 4.241752 2.429145 3.675204 4.337266 14 H 3.649033 3.782993 3.033087 4.072974 3.388776 15 H 2.720380 4.597058 4.072977 3.033021 2.584932 16 H 3.346472 5.000647 3.674393 2.429064 3.723980 11 12 13 14 15 11 H 0.000000 12 H 3.095209 0.000000 13 H 5.000990 3.723955 0.000000 14 H 4.596372 2.584747 1.753223 0.000000 15 H 3.783086 3.389902 2.906618 2.285694 0.000000 16 H 4.241747 4.337586 2.351850 2.906947 1.753215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082210 3.7050488 2.3518721 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 228.7410167170 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000112 0.000090 Rot= 1.000000 0.000026 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.654623899 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 4.51D-02 5.04D-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= 2.01D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. 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 -0.023155240 0.000438650 -0.000830837 2 6 0.002160843 0.000269649 0.000945879 3 6 0.013830288 -0.001049693 -0.000269091 4 6 -0.013826792 -0.001052032 -0.000273592 5 6 -0.002160683 0.000270410 0.000937420 6 6 0.023152602 0.000449657 -0.000835852 7 1 -0.003775338 0.000446638 -0.000302495 8 1 -0.000541093 0.000460889 -0.000130237 9 1 0.000540430 0.000461508 -0.000130739 10 1 0.000863088 -0.000388590 0.000261977 11 1 0.003773961 0.000448629 -0.000302093 12 1 -0.000862072 -0.000388271 0.000262688 13 1 0.000936651 -0.000214193 0.000064914 14 1 0.000342570 0.000030057 0.000268181 15 1 -0.000342251 0.000031356 0.000268308 16 1 -0.000936965 -0.000214664 0.000065568 ------------------------------------------------------------------- Cartesian Forces: Max 0.023155240 RMS 0.005598268 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.004632214 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 = 0.29032 NET REACTION COORDINATE UP TO THIS POINT = 3.19611 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318697 -1.197345 -0.186366 2 6 0 -1.371793 -0.030348 0.417802 3 6 0 -0.821726 1.224482 -0.201784 4 6 0 0.821170 1.224957 -0.201487 5 6 0 1.371811 -0.029831 0.417704 6 6 0 1.319230 -1.196653 -0.186840 7 1 0 -1.539059 -2.117729 0.320124 8 1 0 -1.623107 0.014226 1.462590 9 1 0 1.623178 0.014529 1.462488 10 1 0 1.063462 -1.280601 -1.224451 11 1 0 1.540076 -2.117103 0.319318 12 1 0 -1.063006 -1.281526 -1.223974 13 1 0 -1.166618 2.104990 0.323691 14 1 0 -1.139484 1.306529 -1.233798 15 1 0 1.139235 1.307689 -1.233353 16 1 0 1.165380 2.105410 0.324524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315188 0.000000 3 C 2.472340 1.503683 0.000000 4 C 3.232152 2.601615 1.642897 0.000000 5 C 2.994465 2.743605 2.601668 1.503695 0.000000 6 C 2.637927 2.994573 3.231998 2.472342 1.315185 7 H 1.073405 2.096349 3.457938 4.125083 3.583574 8 H 2.068726 1.075513 2.208410 3.195234 3.172265 9 H 3.583572 3.172261 3.195520 2.208431 1.075512 10 H 2.599853 3.192272 3.297761 2.717165 2.087146 11 H 3.045366 3.583745 4.125027 3.457952 2.096353 12 H 1.071959 2.087157 2.717198 3.298190 3.192206 13 H 3.344952 2.147236 1.081835 2.236420 3.318120 14 H 2.720040 2.137520 1.082938 2.217315 3.289365 15 H 3.662350 3.289669 2.217302 1.082939 2.137532 16 H 4.164114 3.317743 2.236431 1.081835 2.147220 6 7 8 9 10 6 C 0.000000 7 H 3.045523 0.000000 8 H 3.583880 2.420232 0.000000 9 H 2.068726 3.981364 3.246286 0.000000 10 H 1.071962 3.140002 4.014278 3.034845 0.000000 11 H 1.073405 3.079135 3.981879 2.420248 1.819373 12 H 2.599596 1.819369 3.034850 4.014028 2.126468 13 H 4.164244 4.239113 2.424204 3.667404 4.339612 14 H 3.661600 3.781518 3.028935 4.070814 3.397985 15 H 2.720168 4.617363 4.070834 3.028865 2.589415 16 H 3.344964 5.014870 3.666594 2.424114 3.724887 11 12 13 14 15 11 H 0.000000 12 H 3.139422 0.000000 13 H 5.015205 3.724848 0.000000 14 H 4.616651 2.589203 1.750442 0.000000 15 H 3.781622 3.399116 2.894310 2.278720 0.000000 16 H 4.239109 4.339918 2.331999 2.894647 1.750435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5144409 3.6717102 2.3399904 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 228.5865312814 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000117 0.000063 Rot= 1.000000 0.000046 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724449. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.657990615 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700866. 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= 4.49D-02 4.96D-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= 2.03D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.64D-08. 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 -0.020942057 0.000662570 -0.000719435 2 6 0.001089405 0.000218047 0.000768098 3 6 0.008686011 -0.001233191 -0.000091886 4 6 -0.008682943 -0.001232710 -0.000093675 5 6 -0.001088947 0.000218920 0.000760223 6 6 0.020939510 0.000672351 -0.000724493 7 1 -0.003455381 0.000541813 -0.000280269 8 1 -0.000451186 0.000401040 -0.000103873 9 1 0.000450597 0.000401396 -0.000104312 10 1 0.000990001 -0.000380342 0.000198697 11 1 0.003454124 0.000543543 -0.000279907 12 1 -0.000989151 -0.000380208 0.000199410 13 1 0.000589243 -0.000187462 0.000054529 14 1 0.000221224 -0.000029740 0.000180592 15 1 -0.000220852 -0.000028254 0.000180843 16 1 -0.000589599 -0.000187773 0.000055459 ------------------------------------------------------------------- Cartesian Forces: Max 0.020942057 RMS 0.004710648 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 = 0.000000888 at pt 26 Maximum DWI gradient std dev = 0.005442571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29025 NET REACTION COORDINATE UP TO THIS POINT = 3.48635 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344234 -1.196356 -0.187327 2 6 0 -1.371110 -0.029980 0.418753 3 6 0 -0.813014 1.222873 -0.201826 4 6 0 0.812462 1.223349 -0.201531 5 6 0 1.371128 -0.029462 0.418646 6 6 0 1.344764 -1.195652 -0.187808 7 1 0 -1.589353 -2.111510 0.317387 8 1 0 -1.629492 0.019633 1.461574 9 1 0 1.629555 0.019939 1.461465 10 1 0 1.078864 -1.285956 -1.222587 11 1 0 1.590353 -2.110858 0.316583 12 1 0 -1.078395 -1.286880 -1.222101 13 1 0 -1.159728 2.102439 0.324364 14 1 0 -1.137081 1.305703 -1.231872 15 1 0 1.136839 1.306887 -1.231423 16 1 0 1.158485 2.102855 0.325214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314720 0.000000 3 C 2.476908 1.505400 0.000000 4 C 3.241375 2.592984 1.625475 0.000000 5 C 3.016958 2.742238 2.593029 1.505411 0.000000 6 C 2.688998 3.017064 3.241213 2.476914 1.314717 7 H 1.073465 2.095394 3.462715 4.142376 3.620722 8 H 2.068545 1.075499 2.209372 3.190296 3.177079 9 H 3.611275 3.177063 3.190569 2.209387 1.075498 10 H 2.636512 3.205284 3.303842 2.722157 2.087545 11 H 3.114809 3.620877 4.142303 3.462729 2.095397 12 H 1.072204 2.087553 2.722176 3.304263 3.205201 13 H 3.343340 2.144947 1.082000 2.222363 3.310456 14 H 2.719244 2.136207 1.082994 2.206605 3.286029 15 H 3.675879 3.286350 2.206593 1.082994 2.136222 16 H 4.172661 3.310073 2.222374 1.081999 2.144930 6 7 8 9 10 6 C 0.000000 7 H 3.114973 0.000000 8 H 3.611589 2.419204 0.000000 9 H 2.068543 4.026582 3.259048 0.000000 10 H 1.072207 3.189427 4.030444 3.035253 0.000000 11 H 1.073464 3.179706 4.027083 2.419212 1.819651 12 H 2.636244 1.819647 3.035258 4.030173 2.157260 13 H 4.172793 4.235799 2.419092 3.661954 4.345753 14 H 3.675106 3.779166 3.025078 4.069586 3.409867 15 H 2.719388 4.638575 4.069625 3.025004 2.593506 16 H 3.343358 5.031059 3.661140 2.418990 3.726402 11 12 13 14 15 11 H 0.000000 12 H 3.188841 0.000000 13 H 5.031389 3.726345 0.000000 14 H 4.637833 2.593265 1.748478 0.000000 15 H 3.779283 3.411008 2.885758 2.273921 0.000000 16 H 4.235796 4.346046 2.318213 2.886103 1.748471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5226218 3.6287311 2.3246745 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 228.3288849061 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000121 0.000030 Rot= 1.000000 0.000063 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.660884508 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700738. 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= 4.47D-02 4.86D-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= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 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 -0.018759521 0.000819650 -0.000605484 2 6 -0.000024974 0.000099048 0.000659436 3 6 0.005026775 -0.001269400 -0.000013115 4 6 -0.005024160 -0.001267033 -0.000012816 5 6 0.000025653 0.000100011 0.000652365 6 6 0.018757084 0.000828337 -0.000610627 7 1 -0.003034883 0.000579502 -0.000248673 8 1 -0.000369272 0.000324984 -0.000064627 9 1 0.000368808 0.000325113 -0.000065008 10 1 0.001071586 -0.000332991 0.000136110 11 1 0.003033785 0.000580946 -0.000248409 12 1 -0.001070912 -0.000333045 0.000136800 13 1 0.000334077 -0.000153544 0.000030549 14 1 0.000122464 -0.000074720 0.000110728 15 1 -0.000122027 -0.000073131 0.000111086 16 1 -0.000334483 -0.000153727 0.000031683 ------------------------------------------------------------------- Cartesian Forces: Max 0.018759521 RMS 0.004039003 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 = 0.000000172 at pt 21 Maximum DWI gradient std dev = 0.006150804 at pt 36 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 3.77666 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370456 -1.195035 -0.188305 2 6 0 -1.371849 -0.029702 0.419743 3 6 0 -0.807330 1.221008 -0.201816 4 6 0 0.806781 1.221489 -0.201518 5 6 0 1.371869 -0.029182 0.419626 6 6 0 1.370983 -1.194319 -0.188793 7 1 0 -1.639642 -2.104281 0.314861 8 1 0 -1.635473 0.024553 1.461020 9 1 0 1.635529 0.024861 1.460904 10 1 0 1.097633 -1.291088 -1.221325 11 1 0 1.640624 -2.103603 0.314058 12 1 0 -1.097155 -1.292014 -1.220827 13 1 0 -1.155353 2.100060 0.324644 14 1 0 -1.135625 1.304093 -1.230530 15 1 0 1.135391 1.305306 -1.230074 16 1 0 1.154101 2.100475 0.325515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314430 0.000000 3 C 2.480838 1.506417 0.000000 4 C 3.252710 2.588025 1.614111 0.000000 5 C 3.041240 2.743718 2.588063 1.506427 0.000000 6 C 2.741439 3.041345 3.252540 2.480849 1.314427 7 H 1.073483 2.094419 3.466589 4.160814 3.658716 8 H 2.068309 1.075499 2.209603 3.187678 3.183001 9 H 3.639228 3.182973 3.187940 2.209613 1.075498 10 H 2.677279 3.222196 3.313444 2.727204 2.088141 11 H 3.185039 3.658857 4.160726 3.466604 2.094420 12 H 1.072474 2.088147 2.727207 3.313859 3.222097 13 H 3.341712 2.142849 1.082134 2.213302 3.305986 14 H 2.717907 2.134997 1.083021 2.199689 3.284534 15 H 3.690021 3.284874 2.199679 1.083022 2.135015 16 H 4.183035 3.305595 2.213312 1.082133 2.142829 6 7 8 9 10 6 C 0.000000 7 H 3.185209 0.000000 8 H 3.639548 2.417774 0.000000 9 H 2.068304 4.071044 3.271002 0.000000 10 H 1.072477 3.242503 4.049168 3.035688 0.000000 11 H 1.073482 3.280266 4.071533 2.417775 1.820006 12 H 2.677002 1.820002 3.035694 4.048876 2.194788 13 H 4.183171 4.232152 2.414455 3.658765 4.354981 14 H 3.689222 3.776146 3.021839 4.069343 3.423813 15 H 2.718067 4.659712 4.069398 3.021761 2.596683 16 H 3.341738 5.048275 3.657943 2.414343 3.728083 11 12 13 14 15 11 H 0.000000 12 H 3.241910 0.000000 13 H 5.048602 3.728007 0.000000 14 H 4.658938 2.596410 1.747147 0.000000 15 H 3.776276 3.424970 2.880328 2.271017 0.000000 16 H 4.232151 4.355262 2.309454 2.880686 1.747141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5323274 3.5781297 2.3065525 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 227.9783282968 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000127 -0.000007 Rot= 1.000000 0.000074 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.663398336 A.U. after 10 cycles NFock= 10 Conv=0.85D-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= 4.45D-02 4.76D-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= 1.99D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 290 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 -0.016680016 0.000928534 -0.000506182 2 6 -0.000958162 -0.000006278 0.000593435 3 6 0.002807050 -0.001255062 0.000007251 4 6 -0.002804837 -0.001251709 0.000009050 5 6 0.000958960 -0.000005305 0.000587289 6 6 0.016677696 0.000936274 -0.000511431 7 1 -0.002589514 0.000560753 -0.000210624 8 1 -0.000298965 0.000252280 -0.000024325 9 1 0.000298644 0.000252235 -0.000024659 10 1 0.001106723 -0.000261747 0.000079523 11 1 0.002588594 0.000561928 -0.000210506 12 1 -0.001106226 -0.000261977 0.000080177 13 1 0.000180836 -0.000121444 0.000001830 14 1 0.000064811 -0.000104273 0.000062817 15 1 -0.000064317 -0.000102657 0.000063254 16 1 -0.000181277 -0.000121550 0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680016 RMS 0.003527311 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 = 0.000000311 at pt 71 Maximum DWI gradient std dev = 0.006524725 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 4.06711 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397018 -1.193392 -0.189282 2 6 0 -1.374015 -0.029518 0.420802 3 6 0 -0.803689 1.218897 -0.201800 4 6 0 0.803144 1.219385 -0.201498 5 6 0 1.374036 -0.028997 0.420676 6 6 0 1.397541 -1.192664 -0.189779 7 1 0 -1.688411 -2.096491 0.312565 8 1 0 -1.640944 0.028878 1.461026 9 1 0 1.640994 0.029183 1.460904 10 1 0 1.119414 -1.295486 -1.220741 11 1 0 1.689378 -2.095790 0.311761 12 1 0 -1.118926 -1.296418 -1.220230 13 1 0 -1.152607 2.097899 0.324395 14 1 0 -1.134714 1.301779 -1.229676 15 1 0 1.134491 1.303024 -1.229210 16 1 0 1.151347 2.098312 0.325293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314281 0.000000 3 C 2.484218 1.507132 0.000000 4 C 3.265326 2.585930 1.606833 0.000000 5 C 3.067019 2.748051 2.585962 1.507141 0.000000 6 C 2.794559 3.067122 3.265147 2.484235 1.314278 7 H 1.073475 2.093547 3.469741 4.179371 3.696593 8 H 2.068082 1.075513 2.209555 3.186669 3.189950 9 H 3.667059 3.189912 3.186923 2.209560 1.075512 10 H 2.721536 3.242611 3.325461 2.731933 2.088797 11 H 3.254413 3.696721 4.179267 3.469759 2.093546 12 H 1.072755 2.088801 2.731920 3.325873 3.242497 13 H 3.340090 2.141079 1.082252 2.207559 3.304071 14 H 2.716082 2.133938 1.083040 2.195275 3.284578 15 H 3.704333 3.284937 2.195265 1.083041 2.133960 16 H 4.194552 3.303670 2.207569 1.082251 2.141059 6 7 8 9 10 6 C 0.000000 7 H 3.254590 0.000000 8 H 3.667385 2.416280 0.000000 9 H 2.068075 4.113649 3.281938 0.000000 10 H 1.072758 3.297956 4.070060 3.036118 0.000000 11 H 1.073474 3.377789 4.114130 2.416274 1.820413 12 H 2.721250 1.820410 3.036124 4.069749 2.238340 13 H 4.194692 4.228491 2.410654 3.657246 4.366302 14 H 3.703505 3.772708 3.019342 4.069800 3.439035 15 H 2.716261 4.680016 4.069872 3.019260 2.598568 16 H 3.340125 5.065645 3.656410 2.410532 3.729491 11 12 13 14 15 11 H 0.000000 12 H 3.297357 0.000000 13 H 5.065971 3.729396 0.000000 14 H 4.679209 2.598262 1.746214 0.000000 15 H 3.772854 3.440214 2.876862 2.269205 0.000000 16 H 4.228492 4.366574 2.303954 2.877232 1.746209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5433900 3.5224851 2.2865393 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 227.5608872707 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000135 -0.000044 Rot= 1.000000 0.000079 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.665598827 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4700616. 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 4.67D-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= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 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 -0.014748863 0.001010602 -0.000426328 2 6 -0.001589180 -0.000071536 0.000548317 3 6 0.001591361 -0.001243353 0.000001835 4 6 -0.001589461 -0.001239627 0.000004727 5 6 0.001590017 -0.000070663 0.000543113 6 6 0.014746651 0.001017542 -0.000431693 7 1 -0.002175436 0.000508369 -0.000171929 8 1 -0.000237276 0.000192257 0.000008850 9 1 0.000237093 0.000192084 0.000008557 10 1 0.001101810 -0.000184143 0.000033374 11 1 0.002174691 0.000509317 -0.000171983 12 1 -0.001101484 -0.000184524 0.000033991 13 1 0.000101900 -0.000096594 -0.000024002 14 1 0.000039755 -0.000122333 0.000032653 15 1 -0.000039213 -0.000120735 0.000033152 16 1 -0.000102362 -0.000096663 -0.000022634 ------------------------------------------------------------------- Cartesian Forces: Max 0.014748863 RMS 0.003109182 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006503627 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 4.35767 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423717 -1.191422 -0.190253 2 6 0 -1.377386 -0.029403 0.421947 3 6 0 -0.801285 1.216507 -0.201806 4 6 0 0.800744 1.217001 -0.201498 5 6 0 1.377408 -0.028881 0.421812 6 6 0 1.424235 -1.190680 -0.190761 7 1 0 -1.735019 -2.088453 0.310482 8 1 0 -1.645766 0.032626 1.461615 9 1 0 1.645813 0.032926 1.461486 10 1 0 1.143821 -1.298833 -1.220848 11 1 0 1.735971 -2.087730 0.309671 12 1 0 -1.143328 -1.299774 -1.220324 13 1 0 -1.150746 2.095909 0.323583 14 1 0 -1.133997 1.298817 -1.229203 15 1 0 1.133787 1.300099 -1.228725 16 1 0 1.149475 2.096320 0.324512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314238 0.000000 3 C 2.487101 1.507731 0.000000 4 C 3.278544 2.585819 1.602029 0.000000 5 C 3.093934 2.754795 2.585845 1.507740 0.000000 6 C 2.847952 3.094036 3.278355 2.487124 1.314236 7 H 1.073457 2.092847 3.472327 4.197409 3.733823 8 H 2.067914 1.075539 2.209455 3.186550 3.197586 9 H 3.694494 3.197540 3.186800 2.209456 1.075538 10 H 2.768738 3.265993 3.338984 2.736091 2.089419 11 H 3.322186 3.733940 4.197291 3.472346 2.092845 12 H 1.073035 2.089421 2.736063 3.339397 3.265868 13 H 3.338425 2.139625 1.082361 2.203748 3.303930 14 H 2.713787 2.133004 1.083059 2.192280 3.285695 15 H 3.718457 3.286075 2.192271 1.083060 2.133029 16 H 4.206607 3.303517 2.203758 1.082360 2.139603 6 7 8 9 10 6 C 0.000000 7 H 3.322368 0.000000 8 H 3.694825 2.414964 0.000000 9 H 2.067904 4.153924 3.291579 0.000000 10 H 1.073037 3.355024 4.092699 3.036526 0.000000 11 H 1.073457 3.470990 4.154398 2.414951 1.820848 12 H 2.768444 1.820845 3.036533 4.092371 2.287149 13 H 4.206751 4.224977 2.407758 3.656702 4.378879 14 H 3.717595 3.769012 3.017557 4.070582 3.454896 15 H 2.713985 4.699094 4.070667 3.017472 2.598963 16 H 3.338468 5.082601 3.655846 2.407625 3.730313 11 12 13 14 15 11 H 0.000000 12 H 3.354418 0.000000 13 H 5.082929 3.730197 0.000000 14 H 4.698250 2.598623 1.745503 0.000000 15 H 3.769174 3.456105 2.874381 2.267785 0.000000 16 H 4.224982 4.379146 2.300222 2.874768 1.745498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558855 3.4640129 2.2654790 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 227.1042507283 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000145 -0.000078 Rot= 1.000000 0.000079 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.667531290 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4700574. 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= 4.40D-02 4.58D-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= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 290 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 -0.012989084 0.001074162 -0.000363137 2 6 -0.001911691 -0.000107941 0.000514502 3 6 0.000946193 -0.001237621 -0.000014681 4 6 -0.000944524 -0.001233832 -0.000010922 5 6 0.001912522 -0.000107267 0.000510178 6 6 0.012986958 0.001080429 -0.000368635 7 1 -0.001817472 0.000445651 -0.000137067 8 1 -0.000179216 0.000144567 0.000033218 9 1 0.000179150 0.000144294 0.000032962 10 1 0.001068297 -0.000112253 -0.000001103 11 1 0.001816878 0.000446415 -0.000137293 12 1 -0.001068123 -0.000112757 -0.000000515 13 1 0.000064261 -0.000079491 -0.000043744 14 1 0.000031437 -0.000133188 0.000013990 15 1 -0.000030851 -0.000131622 0.000014544 16 1 -0.000064735 -0.000079546 -0.000042297 ------------------------------------------------------------------- Cartesian Forces: Max 0.012989084 RMS 0.002746915 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 = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006263219 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 4.64828 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450445 -1.189105 -0.191222 2 6 0 -1.381634 -0.029342 0.423199 3 6 0 -0.799612 1.213805 -0.201860 4 6 0 0.799074 1.214308 -0.201543 5 6 0 1.381657 -0.028819 0.423055 6 6 0 1.450959 -1.188351 -0.191741 7 1 0 -1.779364 -2.080323 0.308591 8 1 0 -1.649705 0.035824 1.462789 9 1 0 1.649752 0.036116 1.462653 10 1 0 1.170553 -1.300974 -1.221630 11 1 0 1.780303 -2.079580 0.307771 12 1 0 -1.170057 -1.301929 -1.221091 13 1 0 -1.149321 2.094015 0.322226 14 1 0 -1.133287 1.295228 -1.229035 15 1 0 1.133093 1.296550 -1.228542 16 1 0 1.148037 2.094424 0.323194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314267 0.000000 3 C 2.489513 1.508265 0.000000 4 C 3.291936 2.586978 1.598686 0.000000 5 C 3.121603 2.763291 2.587000 1.508274 0.000000 6 C 2.901405 3.121704 3.291737 2.489542 1.314265 7 H 1.073438 2.092331 3.474443 4.214638 3.770123 8 H 2.067827 1.075572 2.209378 3.186745 3.205368 9 H 3.721249 3.205316 3.186996 2.209375 1.075572 10 H 2.818490 3.291833 3.353446 2.739565 2.089960 11 H 3.388167 3.770231 4.214507 3.474465 2.092326 12 H 1.073302 2.089960 2.739522 3.353864 3.291698 13 H 3.336642 2.138413 1.082465 2.201014 3.304912 14 H 2.711007 2.132144 1.083078 2.190048 3.287469 15 H 3.732183 3.287870 2.190039 1.083079 2.132173 16 H 4.218803 3.304485 2.201025 1.082464 2.138390 6 7 8 9 10 6 C 0.000000 7 H 3.388353 0.000000 8 H 3.721585 2.413931 0.000000 9 H 2.067815 4.191659 3.299457 0.000000 10 H 1.073305 3.413352 4.116672 3.036909 0.000000 11 H 1.073438 3.559667 4.192130 2.413911 1.821288 12 H 2.818189 1.821286 3.036916 4.116330 2.340610 13 H 4.218951 4.221639 2.405705 3.656547 4.392181 14 H 3.731283 3.765110 3.016405 4.071346 3.471022 15 H 2.711223 4.716827 4.071444 3.016316 2.597804 16 H 3.336694 5.098863 3.655663 2.405559 3.730377 11 12 13 14 15 11 H 0.000000 12 H 3.412738 0.000000 13 H 5.099196 3.730240 0.000000 14 H 4.715942 2.597429 1.744915 0.000000 15 H 3.765288 3.472269 2.872324 2.266380 0.000000 16 H 4.221647 4.392447 2.297359 2.872729 1.744910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699346 3.4043355 2.2440140 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 226.6303590451 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000154 -0.000108 Rot= 1.000000 0.000076 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.669229738 A.U. after 10 cycles NFock= 10 Conv=0.52D-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=4700376. 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= 4.37D-02 4.50D-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= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 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 -0.011409387 0.001119189 -0.000311806 2 6 -0.001982679 -0.000134754 0.000488633 3 6 0.000593587 -0.001222011 -0.000038286 4 6 -0.000592079 -0.001218260 -0.000033766 5 6 0.001983489 -0.000134352 0.000485087 6 6 0.011407321 0.001124895 -0.000317463 7 1 -0.001518152 0.000385434 -0.000107320 8 1 -0.000121125 0.000105301 0.000050405 9 1 0.000121153 0.000104943 0.000050187 10 1 0.001018329 -0.000051197 -0.000025026 11 1 0.001517679 0.000386049 -0.000107703 12 1 -0.001018284 -0.000051798 -0.000024454 13 1 0.000045598 -0.000068094 -0.000057467 14 1 0.000028826 -0.000139372 0.000002156 15 1 -0.000028192 -0.000137828 0.000002764 16 1 -0.000046084 -0.000068144 -0.000055941 ------------------------------------------------------------------- Cartesian Forces: Max 0.011409387 RMS 0.002424705 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 = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006011013 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 4.93893 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477154 -1.186430 -0.192191 2 6 0 -1.386399 -0.029342 0.424577 3 6 0 -0.798387 1.210795 -0.201987 4 6 0 0.797852 1.211307 -0.201658 5 6 0 1.386425 -0.028819 0.424425 6 6 0 1.477663 -1.185662 -0.192725 7 1 0 -1.821563 -2.072165 0.306897 8 1 0 -1.652414 0.038448 1.464566 9 1 0 1.652463 0.038728 1.464423 10 1 0 1.199438 -1.301850 -1.223070 11 1 0 1.822489 -2.071404 0.306061 12 1 0 -1.198943 -1.302824 -1.222514 13 1 0 -1.148121 2.092152 0.320356 14 1 0 -1.132527 1.291015 -1.229127 15 1 0 1.132352 1.292384 -1.228614 16 1 0 1.146822 2.092559 0.321370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314341 0.000000 3 C 2.491488 1.508735 0.000000 4 C 3.305282 2.588887 1.596239 0.000000 5 C 3.149661 2.772824 2.588907 1.508745 0.000000 6 C 2.954817 3.149760 3.305071 2.491522 1.314338 7 H 1.073421 2.091971 3.476159 4.230976 3.805294 8 H 2.067821 1.075610 2.209335 3.186802 3.212625 9 H 3.746983 3.212568 3.187057 2.209328 1.075609 10 H 2.870571 3.319725 3.368576 2.742356 2.090410 11 H 3.452402 3.805395 4.230832 3.476184 2.091965 12 H 1.073552 2.090408 2.742299 3.369005 3.319582 13 H 3.334677 2.137376 1.082565 2.198909 3.306550 14 H 2.707719 2.131321 1.083098 2.188244 3.289577 15 H 3.745426 3.290001 2.188235 1.083098 2.131354 16 H 4.230930 3.306104 2.198920 1.082563 2.137352 6 7 8 9 10 6 C 0.000000 7 H 3.452593 0.000000 8 H 3.747324 2.413192 0.000000 9 H 2.067807 4.226652 3.304877 0.000000 10 H 1.073555 3.472842 4.141599 3.037269 0.000000 11 H 1.073421 3.644052 4.227122 2.413166 1.821716 12 H 2.870263 1.821713 3.037276 4.141244 2.398381 13 H 4.231083 4.218441 2.404419 3.656325 4.405956 14 H 3.744483 3.761000 3.015823 4.071806 3.487270 15 H 2.707954 4.733244 4.071915 3.015729 2.595107 16 H 3.334739 5.114337 3.655406 2.404260 3.729622 11 12 13 14 15 11 H 0.000000 12 H 3.472219 0.000000 13 H 5.114678 3.729463 0.000000 14 H 4.732313 2.594698 1.744408 0.000000 15 H 3.761195 3.488564 2.870452 2.264880 0.000000 16 H 4.218453 4.406225 2.294943 2.870879 1.744403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5855721 3.3445855 2.2225938 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 226.1543226395 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000159 -0.000134 Rot= 1.000000 0.000072 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.670722491 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. 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= 4.34D-02 4.43D-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= 1.70D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 2.65D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 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 -0.010008122 0.001145757 -0.000267850 2 6 -0.001875375 -0.000164734 0.000467829 3 6 0.000389076 -0.001185291 -0.000067496 4 6 -0.000387669 -0.001181568 -0.000062258 5 6 0.001876159 -0.000164646 0.000464944 6 6 0.010006090 0.001151000 -0.000273705 7 1 -0.001270154 0.000331838 -0.000081875 8 1 -0.000061531 0.000070957 0.000062131 9 1 0.000061628 0.000070518 0.000061951 10 1 0.000961912 -0.000001361 -0.000040114 11 1 0.001269769 0.000332330 -0.000082393 12 1 -0.000961968 -0.000002039 -0.000039545 13 1 0.000034643 -0.000060179 -0.000066316 14 1 0.000026964 -0.000141951 -0.000005633 15 1 -0.000026274 -0.000140406 -0.000004971 16 1 -0.000035147 -0.000060224 -0.000064699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010008122 RMS 0.002136510 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 = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005879503 at pt 71 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.22958 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503822 -1.183388 -0.193160 2 6 0 -1.391335 -0.029432 0.426101 3 6 0 -0.797453 1.207507 -0.202221 4 6 0 0.796922 1.208030 -0.201876 5 6 0 1.391362 -0.028909 0.425942 6 6 0 1.504325 -1.182605 -0.193711 7 1 0 -1.861752 -2.064007 0.305429 8 1 0 -1.653445 0.040414 1.466986 9 1 0 1.653498 0.040677 1.466838 10 1 0 1.230442 -1.301433 -1.225157 11 1 0 1.862667 -2.063230 0.304573 12 1 0 -1.229950 -1.302431 -1.224582 13 1 0 -1.147070 2.090279 0.318006 14 1 0 -1.131729 1.286191 -1.229454 15 1 0 1.131578 1.287612 -1.228917 16 1 0 1.145753 2.090683 0.319076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314440 0.000000 3 C 2.493074 1.509140 0.000000 4 C 3.318490 2.591164 1.594375 0.000000 5 C 3.177767 2.782697 2.591182 1.509149 0.000000 6 C 3.008147 3.177864 3.318266 2.493115 1.314437 7 H 1.073404 2.091734 3.477535 4.246426 3.839128 8 H 2.067889 1.075650 2.209317 3.186334 3.218607 9 H 3.771286 3.218548 3.186598 2.209307 1.075649 10 H 2.924919 3.349381 3.384307 2.744531 2.090775 11 H 3.514984 3.839223 4.246269 3.477563 2.091727 12 H 1.073782 2.090771 2.744461 3.384753 3.349233 13 H 3.332485 2.136475 1.082661 2.197213 3.308511 14 H 2.703919 2.130521 1.083116 2.186715 3.291780 15 H 3.758187 3.292230 2.186706 1.083117 2.130557 16 H 4.242897 3.308044 2.197225 1.082659 2.136449 6 7 8 9 10 6 C 0.000000 7 H 3.515180 0.000000 8 H 3.771631 2.412715 0.000000 9 H 2.067872 4.258585 3.306943 0.000000 10 H 1.073784 3.533537 4.167133 3.037610 0.000000 11 H 1.073404 3.724420 4.259058 2.412683 1.822118 12 H 2.924604 1.822116 3.037617 4.166767 2.460392 13 H 4.243055 4.215332 2.403855 3.655662 4.420139 14 H 3.757193 3.756678 3.015782 4.071705 3.503665 15 H 2.704175 4.748431 4.071824 3.015682 2.590935 16 H 3.332558 5.129008 3.654697 2.403682 3.728040 11 12 13 14 15 11 H 0.000000 12 H 3.532904 0.000000 13 H 5.129360 3.727858 0.000000 14 H 4.747449 2.590489 1.743968 0.000000 15 H 3.756890 3.505019 2.868708 2.263308 0.000000 16 H 4.215350 4.420415 2.292823 2.869160 1.743963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6027329 3.2855704 2.2015345 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 225.6861923700 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000159 -0.000154 Rot= 1.000000 0.000066 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.672034641 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4700198. 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= 4.32D-02 4.36D-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= 1.61D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 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 -0.008776523 0.001156954 -0.000227976 2 6 -0.001655677 -0.000202685 0.000448886 3 6 0.000263652 -0.001126430 -0.000100460 4 6 -0.000262291 -0.001122677 -0.000094512 5 6 0.001656428 -0.000202932 0.000446546 6 6 0.008774499 0.001161820 -0.000234075 7 1 -0.001064288 0.000284925 -0.000059447 8 1 -0.000000791 0.000039382 0.000068967 9 1 0.000000933 0.000038859 0.000068825 10 1 0.000905881 0.000039045 -0.000047545 11 1 0.001063960 0.000285309 -0.000060082 12 1 -0.000906011 0.000038301 -0.000046966 13 1 0.000026748 -0.000054264 -0.000071404 14 1 0.000024379 -0.000141440 -0.000010898 15 1 -0.000023623 -0.000139869 -0.000010179 16 1 -0.000027275 -0.000054299 -0.000069679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776523 RMS 0.001879845 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 = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005960415 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.52024 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530432 -1.179974 -0.194122 2 6 0 -1.396115 -0.029653 0.427784 3 6 0 -0.796717 1.203987 -0.202595 4 6 0 0.796191 1.204523 -0.202229 5 6 0 1.396145 -0.029132 0.427618 6 6 0 1.530929 -1.179176 -0.194693 7 1 0 -1.900009 -2.055875 0.304250 8 1 0 -1.652291 0.041593 1.470096 9 1 0 1.652349 0.041834 1.469942 10 1 0 1.263631 -1.299691 -1.227886 11 1 0 1.900913 -2.055083 0.303365 12 1 0 -1.263144 -1.300719 -1.227289 13 1 0 -1.146155 2.088368 0.315211 14 1 0 -1.130933 1.280780 -1.230008 15 1 0 1.130813 1.282262 -1.229440 16 1 0 1.144816 2.088769 0.316349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314552 0.000000 3 C 2.494331 1.509479 0.000000 4 C 3.331526 2.593513 1.592908 0.000000 5 C 3.205597 2.792259 2.593529 1.509489 0.000000 6 C 3.061362 3.205693 3.331286 2.494377 1.314549 7 H 1.073388 2.091588 3.478627 4.261010 3.871373 8 H 2.068018 1.075694 2.209313 3.184987 3.222534 9 H 3.793682 3.222474 3.185264 2.209300 1.075693 10 H 2.981575 3.380604 3.400685 2.746190 2.091070 11 H 3.575953 3.871464 4.260838 3.478658 2.091580 12 H 1.073991 2.091065 2.746107 3.401153 3.380454 13 H 3.330038 2.135689 1.082755 2.195822 3.310548 14 H 2.699624 2.129749 1.083132 2.185395 3.293891 15 H 3.770507 3.294371 2.185385 1.083133 2.129788 16 H 4.254670 3.310054 2.195835 1.082753 2.135662 6 7 8 9 10 6 C 0.000000 7 H 3.576154 0.000000 8 H 3.794034 2.412453 0.000000 9 H 2.067999 4.287012 3.304641 0.000000 10 H 1.073993 3.595535 4.192941 3.037938 0.000000 11 H 1.073388 3.800921 4.287490 2.412415 1.822492 12 H 2.981253 1.822489 3.037947 4.192565 2.526775 13 H 4.254836 4.212263 2.404001 3.654221 4.434767 14 H 3.769453 3.752158 3.016282 4.070796 3.520337 15 H 2.699903 4.762483 4.070924 3.016177 2.585368 16 H 3.330122 5.142876 3.653200 2.403811 3.725646 11 12 13 14 15 11 H 0.000000 12 H 3.594888 0.000000 13 H 5.143243 3.725440 0.000000 14 H 4.761439 2.584883 1.743597 0.000000 15 H 3.752388 3.521765 2.867113 2.261747 0.000000 16 H 4.212287 4.435055 2.290971 2.867595 1.743592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6212927 3.2279032 2.1810749 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 225.2330819262 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000154 -0.000167 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.673189254 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4700038. 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= 4.29D-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= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 291 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 -0.007702234 0.001157626 -0.000190284 2 6 -0.001375506 -0.000248550 0.000429374 3 6 0.000183952 -0.001050907 -0.000134911 4 6 -0.000182584 -0.001047050 -0.000128243 5 6 0.001376211 -0.000249140 0.000427476 6 6 0.007700197 0.001162196 -0.000196683 7 1 -0.000892789 0.000243732 -0.000039273 8 1 0.000059541 0.000009510 0.000070357 9 1 -0.000059380 0.000008901 0.000070253 10 1 0.000854058 0.000072343 -0.000047570 11 1 0.000892493 0.000244019 -0.000040009 12 1 -0.000854234 0.000071536 -0.000046967 13 1 0.000020279 -0.000049549 -0.000073619 14 1 0.000020969 -0.000138362 -0.000014456 15 1 -0.000020136 -0.000136736 -0.000013680 16 1 -0.000020836 -0.000049569 -0.000071767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702234 RMS 0.001653436 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006378492 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 5.81089 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556958 -1.176187 -0.195059 2 6 0 -1.400444 -0.030054 0.429629 3 6 0 -0.796120 1.200292 -0.203142 4 6 0 0.795599 1.200841 -0.202751 5 6 0 1.400476 -0.029536 0.429458 6 6 0 1.557447 -1.175373 -0.195655 7 1 0 -1.936334 -2.047799 0.303433 8 1 0 -1.648441 0.041827 1.473924 9 1 0 1.648505 0.042040 1.473766 10 1 0 1.299112 -1.296574 -1.231241 11 1 0 1.937226 -2.046996 0.302512 12 1 0 -1.298632 -1.297638 -1.230617 13 1 0 -1.145386 2.086401 0.312013 14 1 0 -1.130190 1.274828 -1.230783 15 1 0 1.130107 1.276383 -1.230176 16 1 0 1.144021 2.086798 0.313233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.495314 1.509754 0.000000 4 C 3.344376 2.595692 1.591720 0.000000 5 C 3.232839 2.800920 2.595707 1.509765 0.000000 6 C 3.114405 3.232933 3.344117 2.495367 1.314666 7 H 1.073373 2.091506 3.479483 4.274734 3.901740 8 H 2.068196 1.075743 2.209308 3.182434 3.223647 9 H 3.813666 3.223587 3.182729 2.209293 1.075742 10 H 3.040608 3.413233 3.417795 2.747435 2.091310 11 H 3.635272 3.901826 4.274546 3.479518 2.091497 12 H 1.074180 2.091304 2.747340 3.418291 3.413080 13 H 3.327310 2.135011 1.082848 2.194680 3.312461 14 H 2.694871 2.129019 1.083145 2.184259 3.295760 15 H 3.782444 3.296274 2.184248 1.083146 2.129063 16 H 4.266230 3.311935 2.194694 1.082846 2.134982 6 7 8 9 10 6 C 0.000000 7 H 3.635482 0.000000 8 H 3.814025 2.412358 0.000000 9 H 2.068175 4.311402 3.296946 0.000000 10 H 1.074182 3.658917 4.218685 3.038260 0.000000 11 H 1.073373 3.873560 4.311890 2.412315 1.822833 12 H 3.040277 1.822832 3.038269 4.218299 2.597744 13 H 4.266404 4.209190 2.404867 3.651700 4.449912 14 H 3.781318 3.747471 3.017336 4.068844 3.537459 15 H 2.695173 4.775480 4.068982 3.017224 2.578501 16 H 3.327408 5.155927 3.650610 2.404657 3.722453 11 12 13 14 15 11 H 0.000000 12 H 3.658251 0.000000 13 H 5.156312 3.722218 0.000000 14 H 4.774363 2.577975 1.743301 0.000000 15 H 3.747722 3.538977 2.865719 2.260298 0.000000 16 H 4.209221 4.450217 2.289407 2.866237 1.743295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411108 3.1720814 2.1614112 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 224.8006208374 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000145 -0.000174 Rot= 1.000000 0.000048 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.674207985 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4699974. 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= 4.26D-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= 1.42D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. 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 -0.006772013 0.001152469 -0.000154001 2 6 -0.001073724 -0.000300177 0.000408113 3 6 0.000132559 -0.000966259 -0.000168559 4 6 -0.000131137 -0.000962227 -0.000161142 5 6 0.001074361 -0.000301118 0.000406572 6 6 0.006769950 0.001156821 -0.000160772 7 1 -0.000749851 0.000207469 -0.000021320 8 1 0.000117301 -0.000019002 0.000065064 9 1 -0.000117146 -0.000019705 0.000064991 10 1 0.000807987 0.000100558 -0.000039711 11 1 0.000749565 0.000207663 -0.000022147 12 1 -0.000808182 0.000099687 -0.000039079 13 1 0.000014747 -0.000045609 -0.000073662 14 1 0.000017019 -0.000133335 -0.000016761 15 1 -0.000016097 -0.000131628 -0.000015925 16 1 -0.000015339 -0.000045609 -0.000071663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772013 RMS 0.001456346 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007351008 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.10152 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583346 -1.172027 -0.195948 2 6 0 -1.404068 -0.030683 0.431625 3 6 0 -0.795620 1.196476 -0.203891 4 6 0 0.795105 1.197043 -0.203467 5 6 0 1.404102 -0.030169 0.431448 6 6 0 1.583827 -1.171194 -0.196572 7 1 0 -1.970682 -2.039824 0.303048 8 1 0 -1.641454 0.040955 1.478457 9 1 0 1.641525 0.041130 1.478294 10 1 0 1.336960 -1.292023 -1.235172 11 1 0 1.971559 -2.039011 0.302082 12 1 0 -1.336490 -1.293132 -1.234516 13 1 0 -1.144780 2.084364 0.308462 14 1 0 -1.129547 1.268400 -1.231773 15 1 0 1.129511 1.270041 -1.231119 16 1 0 1.143383 2.084757 0.309782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314783 0.000000 3 C 2.496073 1.509970 0.000000 4 C 3.357020 2.597502 1.590725 0.000000 5 C 3.259189 2.808170 2.597516 1.509982 0.000000 6 C 3.167174 3.259281 3.356737 2.496133 1.314780 7 H 1.073358 2.091467 3.480143 4.287592 3.929932 8 H 2.068413 1.075798 2.209289 3.178401 3.221288 9 H 3.830748 3.221228 3.178718 2.209272 1.075798 10 H 3.102028 3.447089 3.435705 2.748358 2.091507 11 H 3.692837 3.930015 4.287384 3.480182 2.091456 12 H 1.074350 2.091500 2.748250 3.436238 3.446934 13 H 3.324281 2.134437 1.082941 2.193756 3.314088 14 H 2.689712 2.128350 1.083154 2.183298 3.297266 15 H 3.794057 3.297821 2.183286 1.083155 2.128397 16 H 4.277552 3.313523 2.193771 1.082939 2.134406 6 7 8 9 10 6 C 0.000000 7 H 3.693058 0.000000 8 H 3.831118 2.412389 0.000000 9 H 2.068390 4.331237 3.282979 0.000000 10 H 1.074352 3.723684 4.244003 3.038578 0.000000 11 H 1.073358 3.942241 4.331741 2.412340 1.823145 12 H 3.101685 1.823143 3.038588 4.243603 2.673450 13 H 4.277735 4.206075 2.406469 3.647850 4.465627 14 H 3.792843 3.742664 3.018944 4.065648 3.555198 15 H 2.690041 4.787491 4.065797 3.018825 2.570452 16 H 3.324395 5.168134 3.646676 2.406237 3.718467 11 12 13 14 15 11 H 0.000000 12 H 3.722990 0.000000 13 H 5.168542 3.718200 0.000000 14 H 4.786286 2.569880 1.743087 0.000000 15 H 3.742937 3.556828 2.864582 2.259059 0.000000 16 H 4.206114 4.465955 2.288164 2.865142 1.743080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6620588 3.1185178 2.1427073 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 224.3935796223 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000131 -0.000173 Rot= 1.000000 0.000036 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.675111221 A.U. after 10 cycles NFock= 10 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=4699932. 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= 4.23D-02 4.28D-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= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.005972936 0.001144692 -0.000118996 2 6 -0.000778758 -0.000354611 0.000384748 3 6 0.000099657 -0.000879405 -0.000199184 4 6 -0.000098138 -0.000875136 -0.000190975 5 6 0.000779291 -0.000355920 0.000383496 6 6 0.005970849 0.001148901 -0.000126224 7 1 -0.000631322 0.000175834 -0.000006072 8 1 0.000170025 -0.000045985 0.000051798 9 1 -0.000169903 -0.000046793 0.000051742 10 1 0.000767516 0.000125035 -0.000023364 11 1 0.000631031 0.000175936 -0.000006988 12 1 -0.000767703 0.000124093 -0.000022703 13 1 0.000010044 -0.000042256 -0.000072090 14 1 0.000012851 -0.000126981 -0.000018081 15 1 -0.000011827 -0.000125172 -0.000017184 16 1 -0.000010677 -0.000042232 -0.000069921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972936 RMS 0.001287495 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 = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009168312 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.39214 # 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 -1.609525 -1.167499 -0.196755 2 6 0 -1.406792 -0.031582 0.433743 3 6 0 -0.795183 1.192595 -0.204857 4 6 0 0.794677 1.193183 -0.204394 5 6 0 1.406828 -0.031075 0.433561 6 6 0 1.609997 -1.166647 -0.197414 7 1 0 -2.003006 -2.031993 0.303141 8 1 0 -1.631051 0.038839 1.483613 9 1 0 1.631127 0.038966 1.483447 10 1 0 1.377152 -1.285994 -1.239574 11 1 0 2.003866 -2.031173 0.302121 12 1 0 -1.376691 -1.287157 -1.238879 13 1 0 -1.144349 2.082244 0.304625 14 1 0 -1.129047 1.261584 -1.232967 15 1 0 1.129069 1.263327 -1.232255 16 1 0 1.142913 2.082632 0.306066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314890 0.000000 3 C 2.496650 1.510127 0.000000 4 C 3.369430 2.598794 1.589860 0.000000 5 C 3.284379 2.813620 2.598808 1.510140 0.000000 6 C 3.219522 3.284471 3.369120 2.496716 1.314888 7 H 1.073346 2.091452 3.480641 4.299579 3.955711 8 H 2.068659 1.075862 2.209244 3.172701 3.214998 9 H 3.844536 3.214935 3.173045 2.209224 1.075861 10 H 3.165716 3.481937 3.454429 2.749035 2.091669 11 H 3.748520 3.955790 4.299347 3.480684 2.091440 12 H 1.074502 2.091660 2.748913 3.455008 3.481778 13 H 3.320933 2.133965 1.083035 2.193023 3.315305 14 H 2.684220 2.127755 1.083159 2.182511 3.298325 15 H 3.805400 3.298928 2.182498 1.083161 2.127808 16 H 4.288600 3.314694 2.193040 1.083032 2.133932 6 7 8 9 10 6 C 0.000000 7 H 3.748756 0.000000 8 H 3.844924 2.412511 0.000000 9 H 2.068633 4.346138 3.262178 0.000000 10 H 1.074504 3.789717 4.268514 3.038892 0.000000 11 H 1.073346 4.006873 4.346665 2.412455 1.823426 12 H 3.165356 1.823425 3.038903 4.268094 2.753844 13 H 4.288794 4.202884 2.408816 3.642509 4.481913 14 H 3.804081 3.737791 3.021080 4.061066 3.573685 15 H 2.684578 4.798590 4.061228 3.020953 2.561373 16 H 3.321065 5.179474 3.641234 2.408558 3.713692 11 12 13 14 15 11 H 0.000000 12 H 3.788985 0.000000 13 H 5.179909 3.713388 0.000000 14 H 4.797279 2.560750 1.742960 0.000000 15 H 3.738088 3.575450 2.863748 2.258116 0.000000 16 H 4.202933 4.482269 2.287262 2.864357 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6840409 3.0675286 2.1250834 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 224.0158043494 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000115 -0.000167 Rot= 1.000000 0.000021 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.675917839 A.U. after 10 cycles NFock= 10 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=4699890. 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= 4.19D-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= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-08. 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 -0.005292315 0.001135613 -0.000085302 2 6 -0.000510979 -0.000408565 0.000358970 3 6 0.000079028 -0.000795691 -0.000224783 4 6 -0.000077378 -0.000791137 -0.000215723 5 6 0.000511359 -0.000410279 0.000357959 6 6 0.005290221 0.001139752 -0.000093091 7 1 -0.000533857 0.000148845 0.000005930 8 1 0.000215375 -0.000070919 0.000030100 9 1 -0.000215315 -0.000071844 0.000030036 10 1 0.000731559 0.000146381 0.000001365 11 1 0.000533547 0.000148857 0.000004919 12 1 -0.000731706 0.000145355 0.000002041 13 1 0.000006188 -0.000039396 -0.000069289 14 1 0.000008775 -0.000119779 -0.000018584 15 1 -0.000007637 -0.000117847 -0.000017621 16 1 -0.000006867 -0.000039344 -0.000066928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292315 RMS 0.001145246 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012097007 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.68275 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635415 -1.162619 -0.197441 2 6 0 -1.408506 -0.032781 0.435936 3 6 0 -0.794785 1.188695 -0.206044 4 6 0 0.794288 1.189307 -0.205532 5 6 0 1.408544 -0.032285 0.435749 6 6 0 1.635877 -1.161746 -0.198142 7 1 0 -2.033314 -2.024339 0.303726 8 1 0 -1.617182 0.035393 1.489233 9 1 0 1.617259 0.035460 1.489065 10 1 0 1.419532 -1.278477 -1.244283 11 1 0 2.034153 -2.023517 0.302639 12 1 0 -1.419078 -1.279706 -1.243542 13 1 0 -1.144093 2.080029 0.300587 14 1 0 -1.128719 1.254488 -1.234343 15 1 0 1.128812 1.256352 -1.233558 16 1 0 1.142611 2.080412 0.302174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314986 0.000000 3 C 2.497081 1.510231 0.000000 4 C 3.381579 2.599477 1.589073 0.000000 5 C 3.308213 2.817050 2.599490 1.510245 0.000000 6 C 3.271292 3.308305 3.381235 2.497154 1.314983 7 H 1.073337 2.091451 3.481007 4.310707 3.978957 8 H 2.068921 1.075931 2.209164 3.165270 3.204594 9 H 3.854813 3.204527 3.165644 2.209141 1.075930 10 H 3.231409 3.517485 3.473914 2.749526 2.091800 11 H 3.802230 3.979032 4.310447 3.481054 2.091437 12 H 1.074634 2.091789 2.749391 3.474547 3.517318 13 H 3.317258 2.133589 1.083129 2.192456 3.316036 14 H 2.678491 2.127245 1.083161 2.181892 3.298892 15 H 3.816532 3.299555 2.181877 1.083162 2.127304 16 H 4.299337 3.315370 2.192475 1.083126 2.133553 6 7 8 9 10 6 C 0.000000 7 H 3.802486 0.000000 8 H 3.855226 2.412694 0.000000 9 H 2.068893 4.355971 3.234441 0.000000 10 H 1.074636 3.856785 4.291853 3.039197 0.000000 11 H 1.073337 4.067467 4.356531 2.412632 1.823680 12 H 3.231025 1.823678 3.039209 4.291404 2.838611 13 H 4.299543 4.199591 2.411893 3.635631 4.498708 14 H 3.815087 3.732915 3.023681 4.055043 3.592992 15 H 2.678881 4.808869 4.055221 3.023547 2.551469 16 H 3.317411 5.189941 3.634236 2.411604 3.708146 11 12 13 14 15 11 H 0.000000 12 H 3.855999 0.000000 13 H 5.190409 3.707799 0.000000 14 H 4.807430 2.550791 1.742918 0.000000 15 H 3.733240 3.594918 2.863241 2.257532 0.000000 16 H 4.199652 4.499098 2.286705 2.863908 1.742910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7070054 3.0192961 2.1085934 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 223.6697251168 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000098 -0.000156 Rot= 1.000000 0.000005 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.676644657 A.U. after 10 cycles NFock= 10 Conv=0.39D-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=4699852. 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= 4.16D-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= 1.13D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. 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 -0.004717030 0.001125099 -0.000052884 2 6 -0.000283643 -0.000458899 0.000330194 3 6 0.000066526 -0.000718641 -0.000243788 4 6 -0.000064715 -0.000713766 -0.000233802 5 6 0.000283807 -0.000461076 0.000329386 6 6 0.004714966 0.001129237 -0.000061353 7 1 -0.000454663 0.000126567 0.000014423 8 1 0.000251202 -0.000093023 0.000000912 9 1 -0.000251236 -0.000094083 0.000000799 10 1 0.000698363 0.000164543 0.000033159 11 1 0.000454324 0.000126490 0.000013304 12 1 -0.000698435 0.000163416 0.000033821 13 1 0.000003183 -0.000036977 -0.000065483 14 1 0.000005009 -0.000112031 -0.000018408 15 1 -0.000003743 -0.000109958 -0.000017369 16 1 -0.000003914 -0.000036898 -0.000062908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717030 RMS 0.001027095 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016264839 at pt 17 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 6.97335 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660954 -1.157412 -0.197967 2 6 0 -1.409198 -0.034296 0.438141 3 6 0 -0.794405 1.184812 -0.207437 4 6 0 0.793920 1.185453 -0.206866 5 6 0 1.409235 -0.033814 0.437951 6 6 0 1.661404 -1.156516 -0.198718 7 1 0 -2.061710 -2.016877 0.304780 8 1 0 -1.600060 0.030606 1.495089 9 1 0 1.600130 0.030595 1.494923 10 1 0 1.463816 -1.269523 -1.249085 11 1 0 2.062523 -2.016057 0.303611 12 1 0 -1.463365 -1.270831 -1.248287 13 1 0 -1.144001 2.077707 0.296447 14 1 0 -1.128577 1.247237 -1.235865 15 1 0 1.128757 1.249245 -1.234995 16 1 0 1.142463 2.078082 0.298208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315068 0.000000 3 C 2.497400 1.510286 0.000000 4 C 3.393449 2.599528 1.588325 0.000000 5 C 3.330604 2.818433 2.599539 1.510302 0.000000 6 C 3.322358 3.330700 3.393065 2.497481 1.315065 7 H 1.073332 2.091455 3.481270 4.321032 3.999717 8 H 2.069187 1.076002 2.209042 3.156178 3.190227 9 H 3.861594 3.190149 3.156587 2.209017 1.076001 10 H 3.298727 3.553410 3.494046 2.749889 2.091900 11 H 3.853976 3.999790 4.320737 3.481322 2.091440 12 H 1.074745 2.091888 2.749738 3.494742 3.553229 13 H 3.313258 2.133298 1.083225 2.192026 3.316256 14 H 2.672638 2.126822 1.083159 2.181433 3.298975 15 H 3.827520 3.299708 2.181417 1.083160 2.126888 16 H 4.309729 3.315524 2.192047 1.083222 2.133260 6 7 8 9 10 6 C 0.000000 7 H 3.854260 0.000000 8 H 3.862045 2.412912 0.000000 9 H 2.069156 4.360924 3.200190 0.000000 10 H 1.074747 3.924586 4.313718 3.039485 0.000000 11 H 1.073332 4.124234 4.361532 2.412844 1.823904 12 H 3.298309 1.823902 3.039497 4.313225 2.927181 13 H 4.309952 4.196174 2.415648 3.627295 4.515897 14 H 3.825924 3.728105 3.026649 4.047624 3.613137 15 H 2.673063 4.818458 4.047824 3.026507 2.540995 16 H 3.313436 5.199564 3.625758 2.415323 3.701870 11 12 13 14 15 11 H 0.000000 12 H 3.923727 0.000000 13 H 5.200072 3.701473 0.000000 14 H 4.816865 2.540257 1.742957 0.000000 15 H 3.728461 3.615253 2.863057 2.257335 0.000000 16 H 4.196250 4.516327 2.286466 2.863793 1.742948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309555 2.9738288 2.0932044 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 223.3558068191 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000083 -0.000140 Rot= 1.000000 -0.000013 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677305841 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699768. 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= 4.13D-02 4.22D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.004233027 0.001112162 -0.000021509 2 6 -0.000103862 -0.000502859 0.000297561 3 6 0.000059173 -0.000650102 -0.000255284 4 6 -0.000057180 -0.000644878 -0.000244274 5 6 0.000103734 -0.000505585 0.000296923 6 6 0.004231048 0.001116371 -0.000030791 7 1 -0.000391153 0.000108875 0.000019633 8 1 0.000275904 -0.000111489 -0.000033190 9 1 -0.000276069 -0.000112707 -0.000033413 10 1 0.000665948 0.000179099 0.000069256 11 1 0.000390779 0.000108709 0.000018385 12 1 -0.000665910 0.000177849 0.000069859 13 1 0.000001007 -0.000034980 -0.000060846 14 1 0.000001728 -0.000103910 -0.000017704 15 1 -0.000000319 -0.000101678 -0.000016575 16 1 -0.000001800 -0.000034877 -0.000058030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233027 RMS 0.000929640 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021368995 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 7.26397 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686115 -1.151907 -0.198298 2 6 0 -1.408949 -0.036125 0.440287 3 6 0 -0.794031 1.180966 -0.209005 4 6 0 0.793559 1.181641 -0.208363 5 6 0 1.408984 -0.035660 0.440092 6 6 0 1.686555 -1.150985 -0.199109 7 1 0 -2.088413 -2.009589 0.306253 8 1 0 -1.580128 0.024536 1.500921 9 1 0 1.580182 0.024431 1.500756 10 1 0 1.509635 -1.259235 -1.253743 11 1 0 2.089194 -2.008776 0.304985 12 1 0 -1.509179 -1.260639 -1.252878 13 1 0 -1.144048 2.075260 0.292308 14 1 0 -1.128618 1.239958 -1.237496 15 1 0 1.128902 1.242135 -1.236521 16 1 0 1.142444 2.075627 0.294277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315135 0.000000 3 C 2.497644 1.510303 0.000000 4 C 3.405044 2.598988 1.587590 0.000000 5 C 3.351594 2.817933 2.598996 1.510319 0.000000 6 C 3.372670 3.351699 3.404614 2.497733 1.315132 7 H 1.073329 2.091459 3.481460 4.330652 4.018220 8 H 2.069444 1.076070 2.208874 3.145621 3.172344 9 H 3.865133 3.172250 3.146068 2.208846 1.076070 10 H 3.367239 3.589411 3.514675 2.750175 2.091972 11 H 3.903905 4.018292 4.330315 3.481517 2.091441 12 H 1.074834 2.091958 2.750008 3.515443 3.589205 13 H 3.308949 2.133077 1.083323 2.191699 3.315991 14 H 2.666787 2.126482 1.083154 2.181119 3.298625 15 H 3.838446 3.299443 2.181102 1.083155 2.126556 16 H 4.319763 3.315181 2.191722 1.083319 2.133035 6 7 8 9 10 6 C 0.000000 7 H 3.904226 0.000000 8 H 3.865639 2.413142 0.000000 9 H 2.069410 4.361498 3.160310 0.000000 10 H 1.074836 3.992815 4.333922 3.039744 0.000000 11 H 1.073329 4.177608 4.362172 2.413067 1.824098 12 H 3.366774 1.824096 3.039756 4.333365 3.018814 13 H 4.320007 4.192615 2.419996 3.617689 4.533340 14 H 3.836672 3.723429 3.029858 4.038951 3.634090 15 H 2.667250 4.827524 4.039181 3.029710 2.530239 16 H 3.309156 5.208414 3.615987 2.419631 3.694930 11 12 13 14 15 11 H 0.000000 12 H 3.991858 0.000000 13 H 5.208970 3.694475 0.000000 14 H 4.825747 2.529437 1.743063 0.000000 15 H 3.723819 3.636429 2.863166 2.257522 0.000000 16 H 4.192708 4.533813 2.286492 2.863982 1.743054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7559512 2.9309507 2.0787939 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 223.0723258743 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= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000071 -0.000122 Rot= 1.000000 -0.000031 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677912517 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4699662. 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= 4.09D-02 4.04D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-15 1.52D-08. 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 -0.003825412 0.001095800 0.000009040 2 6 0.000026546 -0.000538486 0.000260405 3 6 0.000054803 -0.000590631 -0.000259159 4 6 -0.000052610 -0.000585032 -0.000246998 5 6 -0.000027056 -0.000541880 0.000259902 6 6 0.003823588 0.001100149 -0.000001203 7 1 -0.000340879 0.000095318 0.000022228 8 1 0.000288685 -0.000125703 -0.000068648 9 1 -0.000289015 -0.000127107 -0.000069057 10 1 0.000632514 0.000189598 0.000106122 11 1 0.000340463 0.000095062 0.000020825 12 1 -0.000632329 0.000188201 0.000106601 13 1 -0.000000408 -0.000033372 -0.000055557 14 1 -0.000000950 -0.000095537 -0.000016637 15 1 0.000002516 -0.000093125 -0.000015396 16 1 -0.000000455 -0.000033254 -0.000052469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825412 RMS 0.000848896 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 = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027126908 at pt 72 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.55460 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710919 -1.146134 -0.198405 2 6 0 -1.407919 -0.038250 0.442302 3 6 0 -0.793653 1.177162 -0.210710 4 6 0 0.793198 1.177876 -0.209983 5 6 0 1.407947 -0.037809 0.442104 6 6 0 1.711349 -1.145183 -0.199287 7 1 0 -2.113736 -2.002430 0.308080 8 1 0 -1.557991 0.017304 1.506469 9 1 0 1.558016 0.017081 1.506306 10 1 0 1.556590 -1.247760 -1.258032 11 1 0 2.114479 -2.001630 0.306695 12 1 0 -1.556118 -1.249278 -1.257086 13 1 0 -1.144197 2.072675 0.288269 14 1 0 -1.128825 1.232766 -1.239192 15 1 0 1.129234 1.235142 -1.238093 16 1 0 1.142517 2.073030 0.290486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315188 0.000000 3 C 2.497845 1.510289 0.000000 4 C 3.416395 2.597952 1.586852 0.000000 5 C 3.371344 2.815866 2.597954 1.510306 0.000000 6 C 3.422268 3.371464 3.415912 2.497943 1.315185 7 H 1.073328 2.091458 3.481604 4.339701 4.034842 8 H 2.069678 1.076132 2.208661 3.133883 3.151619 9 H 3.865881 3.151497 3.134371 2.208629 1.076132 10 H 3.436532 3.625240 3.535644 2.750433 2.092018 11 H 3.952299 4.034915 4.339316 3.481666 2.091439 12 H 1.074899 2.092002 2.750248 3.536493 3.624995 13 H 3.304354 2.132904 1.083423 2.191443 3.315306 14 H 2.661059 2.126216 1.083146 2.180929 3.297928 15 H 3.849401 3.298848 2.180911 1.083148 2.126299 16 H 4.329448 3.314404 2.191468 1.083418 2.132858 6 7 8 9 10 6 C 0.000000 7 H 3.952666 0.000000 8 H 3.866467 2.413362 0.000000 9 H 2.069641 4.358432 3.116007 0.000000 10 H 1.074901 4.061223 4.352410 3.039965 0.000000 11 H 1.073328 4.228216 4.359196 2.413278 1.824262 12 H 3.436003 1.824259 3.039978 4.351761 3.112709 13 H 4.329719 4.188900 2.424827 3.607082 4.550889 14 H 3.847419 3.718951 3.033180 4.029238 3.655793 15 H 2.661564 4.836257 4.029507 3.033027 2.519491 16 H 3.304594 5.216596 3.605186 2.424415 3.687412 11 12 13 14 15 11 H 0.000000 12 H 4.060139 0.000000 13 H 5.217210 3.686892 0.000000 14 H 4.834264 2.518620 1.743221 0.000000 15 H 3.719378 3.658390 2.863517 2.258060 0.000000 16 H 4.189013 4.551411 2.286715 2.864428 1.743211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7821044 2.8903308 2.0651675 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 222.8156331132 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000064 -0.000101 Rot= 1.000000 -0.000049 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723539. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.678472785 A.U. after 10 cycles NFock= 10 Conv=0.26D-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=4699662. 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= 4.06D-02 3.95D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.50D-08. 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 -0.003479181 0.001075380 0.000038734 2 6 0.000109798 -0.000564722 0.000218728 3 6 0.000051881 -0.000539916 -0.000256028 4 6 -0.000049473 -0.000533910 -0.000242546 5 6 -0.000110787 -0.000568941 0.000218316 6 6 0.003477591 0.001079943 0.000027364 7 1 -0.000301505 0.000085195 0.000023076 8 1 0.000289714 -0.000135389 -0.000101897 9 1 -0.000290240 -0.000137015 -0.000102583 10 1 0.000596764 0.000195823 0.000140352 11 1 0.000301047 0.000084847 0.000021486 12 1 -0.000596400 0.000194246 0.000140630 13 1 -0.000001174 -0.000032094 -0.000049844 14 1 -0.000002951 -0.000087046 -0.000015365 15 1 0.000004693 -0.000084426 -0.000013983 16 1 0.000000225 -0.000031975 -0.000046442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479181 RMS 0.000780815 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 = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033013624 at pt 72 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.84524 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735423 -1.140119 -0.198270 2 6 0 -1.406313 -0.040645 0.444125 3 6 0 -0.793270 1.173389 -0.212511 4 6 0 0.792833 1.174148 -0.211682 5 6 0 1.406330 -0.040236 0.443924 6 6 0 1.735846 -1.139136 -0.199236 7 1 0 -2.138051 -1.995330 0.310197 8 1 0 -1.534332 0.009067 1.511509 9 1 0 1.534307 0.008696 1.511348 10 1 0 1.604298 -1.235261 -1.261762 11 1 0 2.138748 -1.994552 0.308669 12 1 0 -1.603793 -1.236917 -1.260721 13 1 0 -1.144413 2.069935 0.284405 14 1 0 -1.129166 1.225749 -1.240917 15 1 0 1.129725 1.228360 -1.239668 16 1 0 1.142642 2.070275 0.286918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315229 0.000000 3 C 2.498034 1.510255 0.000000 4 C 3.427549 2.596546 1.586103 0.000000 5 C 3.390099 2.812644 2.596542 1.510274 0.000000 6 C 3.471269 3.390245 3.427006 2.498141 1.315225 7 H 1.073329 2.091452 3.481729 4.348337 4.050051 8 H 2.069881 1.076182 2.208407 3.121298 3.128844 9 H 3.864415 3.128682 3.121828 2.208370 1.076182 10 H 3.506252 3.660729 3.556803 2.750708 2.092042 11 H 3.999531 4.050131 4.347897 3.481797 2.091430 12 H 1.074941 2.092024 2.750503 3.557742 3.660423 13 H 3.299502 2.132757 1.083524 2.191224 3.314297 14 H 2.655559 2.126013 1.083138 2.180841 3.296991 15 H 3.860477 3.298034 2.180822 1.083139 2.126107 16 H 4.338812 3.313287 2.191252 1.083518 2.132707 6 7 8 9 10 6 C 0.000000 7 H 3.999958 0.000000 8 H 3.865111 2.413552 0.000000 9 H 2.069840 4.352597 3.068639 0.000000 10 H 1.074945 4.129641 4.369254 3.040143 0.000000 11 H 1.073329 4.276800 4.353485 2.413460 1.824395 12 H 3.505637 1.824391 3.040157 4.368477 3.208091 13 H 4.339118 4.185017 2.430020 3.595781 4.568410 14 H 3.858248 3.714722 3.036498 4.018741 3.678156 15 H 2.656110 4.844855 4.019061 3.036340 2.509011 16 H 3.299781 5.224235 3.593660 2.429555 3.679416 11 12 13 14 15 11 H 0.000000 12 H 4.128391 0.000000 13 H 5.224921 3.678820 0.000000 14 H 4.842605 2.508065 1.743413 0.000000 15 H 3.715190 3.681054 2.864045 2.258893 0.000000 16 H 4.185154 4.568983 2.287056 2.865068 1.743403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8095660 2.8515403 2.0520898 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 222.5807691820 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000062 -0.000080 Rot= 1.000000 -0.000065 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678992104 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.07D-02 3.90D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-06 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.46D-08. 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 -0.003180196 0.001050653 0.000067193 2 6 0.000150816 -0.000581260 0.000173439 3 6 0.000049384 -0.000497133 -0.000247010 4 6 -0.000046747 -0.000490669 -0.000231975 5 6 -0.000152388 -0.000586504 0.000173062 6 6 0.003178919 0.001055518 0.000054505 7 1 -0.000270827 0.000077728 0.000022985 8 1 0.000280061 -0.000140631 -0.000130156 9 1 -0.000280810 -0.000142525 -0.000131224 10 1 0.000558051 0.000197859 0.000169344 11 1 0.000270327 0.000077279 0.000021173 12 1 -0.000557480 0.000196067 0.000169330 13 1 -0.000001418 -0.000031068 -0.000043979 14 1 -0.000004258 -0.000078610 -0.000014021 15 1 0.000006199 -0.000075741 -0.000012460 16 1 0.000000367 -0.000030963 -0.000040207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180196 RMS 0.000721771 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038612576 at pt 72 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 8.13590 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759712 -1.133882 -0.197885 2 6 0 -1.404358 -0.043278 0.445711 3 6 0 -0.792879 1.169622 -0.214368 4 6 0 0.792466 1.170434 -0.213417 5 6 0 1.404357 -0.042911 0.445505 6 6 0 1.760129 -1.132864 -0.198953 7 1 0 -2.161745 -1.988207 0.312541 8 1 0 -1.509840 -0.000004 1.515873 9 1 0 1.509741 -0.000558 1.515714 10 1 0 1.652407 -1.221901 -1.264797 11 1 0 2.162389 -1.987459 0.310841 12 1 0 -1.651847 -1.223724 -1.263642 13 1 0 -1.144658 2.067028 0.280770 14 1 0 -1.129606 1.218964 -1.242642 15 1 0 1.130345 1.221855 -1.241213 16 1 0 1.142778 2.067345 0.283639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315260 0.000000 3 C 2.498233 1.510211 0.000000 4 C 3.438565 2.594915 1.585346 0.000000 5 C 3.408153 2.808715 2.594902 1.510230 0.000000 6 C 3.519842 3.408338 3.437955 2.498352 1.315255 7 H 1.073330 2.091439 3.481855 4.356720 4.064350 8 H 2.070043 1.076219 2.208120 3.108212 3.104847 9 H 3.861368 3.104626 3.108788 2.208076 1.076219 10 H 3.576116 3.695781 3.578017 2.751030 2.092051 11 H 4.046020 4.064445 4.356217 3.481929 2.091415 12 H 1.074963 2.092030 2.750802 3.579055 3.695388 13 H 3.294423 2.132614 1.083626 2.191016 3.313074 14 H 2.650365 2.125860 1.083129 2.180831 3.295928 15 H 3.871751 3.297119 2.180810 1.083130 2.125966 16 H 4.347893 3.311933 2.191047 1.083620 2.132558 6 7 8 9 10 6 C 0.000000 7 H 4.046521 0.000000 8 H 3.862214 2.413698 0.000000 9 H 2.069999 4.344903 3.019581 0.000000 10 H 1.074968 4.197972 4.384628 3.040275 0.000000 11 H 1.073330 4.324134 4.345958 2.413596 1.824500 12 H 3.575388 1.824495 3.040290 4.383674 3.304255 13 H 4.348244 4.180958 2.435459 3.584108 4.585782 14 H 3.869231 3.710775 3.039715 4.007732 3.701068 15 H 2.650968 4.853504 4.008122 3.039552 2.499008 16 H 3.294746 5.231464 3.581720 2.434932 3.671037 11 12 13 14 15 11 H 0.000000 12 H 4.196510 0.000000 13 H 5.232240 3.670353 0.000000 14 H 4.850948 2.497979 1.743623 0.000000 15 H 3.711291 3.704315 2.864679 2.259954 0.000000 16 H 4.181123 4.586409 2.287438 2.865836 1.743612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8385099 2.8141159 2.0393163 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 222.3621683594 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000065 -0.000059 Rot= 1.000000 -0.000079 0.000001 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.679473886 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699578. 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= 4.08D-02 3.86D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-15 1.42D-08. 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 -0.002915999 0.001021571 0.000093754 2 6 0.000156175 -0.000588287 0.000126231 3 6 0.000046704 -0.000461210 -0.000233489 4 6 -0.000043815 -0.000454205 -0.000216582 5 6 -0.000158435 -0.000594809 0.000125822 6 6 0.002915107 0.001026848 0.000079513 7 1 -0.000246798 0.000072205 0.000022557 8 1 0.000261495 -0.000141793 -0.000151714 9 1 -0.000262486 -0.000144013 -0.000153281 10 1 0.000516360 0.000196060 0.000191507 11 1 0.000246259 0.000071639 0.000020480 12 1 -0.000515561 0.000194006 0.000191100 13 1 -0.000001277 -0.000030200 -0.000038247 14 1 -0.000004892 -0.000070428 -0.000012707 15 1 0.000007066 -0.000067254 -0.000010917 16 1 0.000000098 -0.000030129 -0.000034027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915999 RMS 0.000668848 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043660086 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.42658 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783876 -1.127436 -0.197251 2 6 0 -1.402278 -0.046114 0.447028 3 6 0 -0.792486 1.165832 -0.216248 4 6 0 0.792099 1.166705 -0.215148 5 6 0 1.402252 -0.045801 0.446816 6 6 0 1.784291 -1.126378 -0.198443 7 1 0 -2.185188 -1.980974 0.315060 8 1 0 -1.485166 -0.009733 1.519456 9 1 0 1.484960 -0.010517 1.519295 10 1 0 1.700605 -1.207830 -1.267054 11 1 0 2.185770 -1.980267 0.313150 12 1 0 -1.699963 -1.209857 -1.265765 13 1 0 -1.144899 2.063942 0.277384 14 1 0 -1.130103 1.212433 -1.244349 15 1 0 1.131060 1.215661 -1.242698 16 1 0 1.142889 2.064229 0.280689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315284 0.000000 3 C 2.498458 1.510164 0.000000 4 C 3.449501 2.593203 1.584585 0.000000 5 C 3.425809 2.804530 2.593180 1.510184 0.000000 6 C 3.568168 3.426052 3.448815 2.498591 1.315279 7 H 1.073331 2.091421 3.481995 4.365002 4.078232 8 H 2.070163 1.076241 2.207810 3.094963 3.080429 9 H 3.857373 3.080124 3.095588 2.207759 1.076242 10 H 3.645895 3.730355 3.599162 2.751420 2.092051 11 H 4.092178 4.078353 4.364425 3.482076 2.091394 12 H 1.074968 2.092027 2.751163 3.600309 3.729839 13 H 3.289144 2.132454 1.083730 2.190795 3.311752 14 H 2.645529 2.125742 1.083120 2.180873 3.294846 15 H 3.883287 3.296218 2.180851 1.083121 2.125862 16 H 4.356731 3.310452 2.190830 1.083723 2.132392 6 7 8 9 10 6 C 0.000000 7 H 4.092772 0.000000 8 H 3.858423 2.413792 0.000000 9 H 2.070113 4.336227 2.970126 0.000000 10 H 1.074973 4.266172 4.398774 3.040363 0.000000 11 H 1.073331 4.370958 4.337505 2.413677 1.824579 12 H 3.645021 1.824574 3.040377 4.397580 3.400570 13 H 4.357145 4.176717 2.441035 3.572377 4.602899 14 H 3.880418 3.707129 3.042758 3.996484 3.724392 15 H 2.646191 4.862364 3.996965 3.042592 2.489635 16 H 3.289519 5.238410 3.569668 2.440436 3.662366 11 12 13 14 15 11 H 0.000000 12 H 4.264438 0.000000 13 H 5.239300 3.661580 0.000000 14 H 4.859439 2.488512 1.743834 0.000000 15 H 3.707699 3.728051 2.865348 2.261166 0.000000 16 H 4.176913 4.603582 2.287790 2.866668 1.743822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8691165 2.7776122 2.0266191 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 222.1542622025 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000073 -0.000040 Rot= 1.000000 -0.000092 0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.679920146 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.09D-02 3.82D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-06 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 3.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-15 1.37D-08. 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 -0.002676289 0.000988153 0.000117654 2 6 0.000133386 -0.000586308 0.000079253 3 6 0.000043540 -0.000430964 -0.000216947 4 6 -0.000040361 -0.000423286 -0.000197723 5 6 -0.000136445 -0.000594428 0.000078732 6 6 0.002675841 0.000993986 0.000101557 7 1 -0.000227561 0.000068052 0.000022149 8 1 0.000236214 -0.000139416 -0.000165859 9 1 -0.000237464 -0.000142037 -0.000168059 10 1 0.000472198 0.000190945 0.000206166 11 1 0.000226987 0.000067345 0.000019756 12 1 -0.000471158 0.000188569 0.000205250 13 1 -0.000000883 -0.000029393 -0.000032904 14 1 -0.000004916 -0.000062701 -0.000011491 15 1 0.000007368 -0.000059141 -0.000009407 16 1 -0.000000457 -0.000029376 -0.000028128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676289 RMS 0.000619907 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 = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.047991832 at pt 48 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 8.71725 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807998 -1.120791 -0.196379 2 6 0 -1.400286 -0.049116 0.448065 3 6 0 -0.792092 1.161980 -0.218126 4 6 0 0.791738 1.162927 -0.216841 5 6 0 1.400222 -0.048876 0.447843 6 6 0 1.808418 -1.119685 -0.197722 7 1 0 -2.208706 -1.973543 0.317712 8 1 0 -1.460894 -0.019950 1.522210 9 1 0 1.460539 -0.021027 1.522041 10 1 0 1.748619 -1.193181 -1.268503 11 1 0 2.209215 -1.972894 0.315542 12 1 0 -1.747857 -1.195461 -1.267054 13 1 0 -1.145108 2.060672 0.274243 14 1 0 -1.130611 1.206148 -1.246029 15 1 0 1.131838 1.209790 -1.244103 16 1 0 1.142939 2.060916 0.278088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315304 0.000000 3 C 2.498715 1.510120 0.000000 4 C 3.460406 2.591547 1.583831 0.000000 5 C 3.443356 2.800507 2.591510 1.510140 0.000000 6 C 3.616416 3.443681 3.459633 2.498864 1.315299 7 H 1.073332 2.091400 3.482157 4.373311 4.092143 8 H 2.070237 1.076250 2.207493 3.081857 3.056319 9 H 3.853022 3.055901 3.082537 2.207431 1.076251 10 H 3.715402 3.764451 3.620123 2.751883 2.092047 11 H 4.138374 4.092307 4.372651 3.482247 2.091368 12 H 1.074959 2.092019 2.751592 3.621392 3.763765 13 H 3.283689 2.132260 1.083834 2.190544 3.310443 14 H 2.641072 2.125644 1.083111 2.180945 3.293843 15 H 3.895122 3.295441 2.180923 1.083113 2.125783 16 H 4.365364 3.308944 2.190584 1.083827 2.132189 6 7 8 9 10 6 C 0.000000 7 H 4.139085 0.000000 8 H 3.854346 2.413827 0.000000 9 H 2.070182 4.327364 2.921432 0.000000 10 H 1.074965 4.334220 4.411975 3.040407 0.000000 11 H 1.073333 4.417921 4.328942 2.413698 1.824637 12 H 3.714337 1.824631 3.040422 4.410459 3.496477 13 H 4.365861 4.172292 2.446657 3.560880 4.619663 14 H 3.891830 3.703783 3.045579 3.985251 3.747966 15 H 2.641805 4.871562 3.985852 3.045408 2.480985 16 H 3.284126 5.245183 3.557778 2.445971 3.653483 11 12 13 14 15 11 H 0.000000 12 H 4.332139 0.000000 13 H 5.246222 3.652575 0.000000 14 H 4.868187 2.479750 1.744033 0.000000 15 H 3.704418 3.752120 2.865984 2.262453 0.000000 16 H 4.172525 4.620406 2.288050 2.867506 1.744020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015572 2.7416406 2.0138045 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 221.9519244980 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000086 -0.000021 Rot= 1.000000 -0.000102 0.000002 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723311. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.680332071 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.10D-02 3.79D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002453092 0.000950444 0.000138228 2 6 0.000090454 -0.000576067 0.000034732 3 6 0.000039824 -0.000405162 -0.000198842 4 6 -0.000036291 -0.000396607 -0.000176681 5 6 -0.000094434 -0.000586201 0.000034010 6 6 0.002453124 0.000957029 0.000119863 7 1 -0.000211481 0.000064842 0.000021914 8 1 0.000206615 -0.000134139 -0.000172680 9 1 -0.000208139 -0.000137263 -0.000175676 10 1 0.000426464 0.000183134 0.000213386 11 1 0.000210873 0.000063953 0.000019138 12 1 -0.000425170 0.000180352 0.000211820 13 1 -0.000000357 -0.000028555 -0.000028159 14 1 -0.000004420 -0.000055602 -0.000010423 15 1 0.000007219 -0.000051540 -0.000007957 16 1 -0.000001190 -0.000028616 -0.000022673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453124 RMS 0.000573516 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051626340 at pt 36 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.00792 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832144 -1.113950 -0.195283 2 6 0 -1.398564 -0.052247 0.448821 3 6 0 -0.791703 1.158028 -0.219986 4 6 0 0.791388 1.159066 -0.218466 5 6 0 1.398447 -0.052104 0.448586 6 6 0 1.832576 -1.112789 -0.196813 7 1 0 -2.232563 -1.965837 0.320468 8 1 0 -1.437519 -0.030497 1.524140 9 1 0 1.436959 -0.031953 1.523954 10 1 0 1.796208 -1.178062 -1.269160 11 1 0 2.232985 -1.965266 0.317971 12 1 0 -1.795276 -1.180660 -1.267516 13 1 0 -1.145267 2.057217 0.271315 14 1 0 -1.131085 1.200073 -1.247685 15 1 0 1.132653 1.204237 -1.245410 16 1 0 1.142898 2.057400 0.275845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315324 0.000000 3 C 2.499003 1.510083 0.000000 4 C 3.471320 2.590065 1.583092 0.000000 5 C 3.461041 2.797011 2.590013 1.510103 0.000000 6 C 3.664721 3.461483 3.470445 2.499173 1.315318 7 H 1.073334 2.091377 3.482342 4.381752 4.106462 8 H 2.070269 1.076244 2.207181 3.069163 3.033148 9 H 3.848835 3.032576 3.069905 2.207106 1.076246 10 H 3.784476 3.798090 3.640792 2.752415 2.092044 11 H 4.184907 4.106691 4.380993 3.482444 2.091340 12 H 1.074939 2.092011 2.752079 3.642204 3.797171 13 H 3.278081 2.132019 1.083939 2.190250 3.309251 14 H 2.636994 2.125555 1.083104 2.181027 3.292995 15 H 3.907273 3.294880 2.181003 1.083105 2.125715 16 H 4.373820 3.307500 2.190296 1.083931 2.131936 6 7 8 9 10 6 C 0.000000 7 H 4.185765 0.000000 8 H 3.850527 2.413807 0.000000 9 H 2.070208 4.318991 2.874479 0.000000 10 H 1.074947 4.402102 4.424525 3.040413 0.000000 11 H 1.073334 4.465549 4.320969 2.413659 1.824678 12 H 3.783163 1.824669 3.040429 4.422576 3.591485 13 H 4.374430 4.167685 2.452251 3.549878 4.635987 14 H 3.903454 3.700722 3.048150 3.974258 3.771609 15 H 2.637814 4.881191 3.975018 3.047975 2.473099 16 H 3.278591 5.251873 3.546281 2.451458 3.644457 11 12 13 14 15 11 H 0.000000 12 H 4.399575 0.000000 13 H 5.253107 3.643399 0.000000 14 H 4.877255 2.471726 1.744207 0.000000 15 H 3.701438 3.776372 2.866523 2.263743 0.000000 16 H 4.167962 4.636794 2.288169 2.868301 1.744193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9359805 2.7058939 2.0007243 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 221.7507863200 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000000 0.000102 -0.000005 Rot= 1.000000 -0.000110 0.000003 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.680710462 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699244. 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= 4.11D-02 3.76D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-08. 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 -0.002240682 0.000908556 0.000155066 2 6 0.000035476 -0.000558539 -0.000005367 3 6 0.000035656 -0.000382565 -0.000180547 4 6 -0.000031659 -0.000372824 -0.000154571 5 6 -0.000040526 -0.000571243 -0.000006388 6 6 0.002241212 0.000916172 0.000133851 7 1 -0.000197176 0.000062265 0.000021860 8 1 0.000175079 -0.000126643 -0.000172894 9 1 -0.000176900 -0.000130412 -0.000176900 10 1 0.000380299 0.000173298 0.000213844 11 1 0.000196534 0.000061136 0.000018612 12 1 -0.000378739 0.000169994 0.000211446 13 1 0.000000190 -0.000027613 -0.000024159 14 1 -0.000003516 -0.000049265 -0.000009537 15 1 0.000006759 -0.000044536 -0.000006571 16 1 -0.000002006 -0.000027779 -0.000017746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241212 RMS 0.000528805 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054662725 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.29859 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856358 -1.106918 -0.193979 2 6 0 -1.397262 -0.055472 0.449311 3 6 0 -0.791321 1.153942 -0.221822 4 6 0 0.791055 1.155092 -0.219998 5 6 0 1.397072 -0.055461 0.449057 6 6 0 1.856812 -1.105690 -0.195748 7 1 0 -2.256952 -1.957793 0.323309 8 1 0 -1.415433 -0.041233 1.525291 9 1 0 1.414593 -0.043187 1.525075 10 1 0 1.843171 -1.162557 -1.269078 11 1 0 2.257267 -1.957327 0.320391 12 1 0 -1.842002 -1.165564 -1.267193 13 1 0 -1.145366 2.053581 0.268541 14 1 0 -1.131481 1.194149 -1.249331 15 1 0 1.133487 1.198987 -1.246603 16 1 0 1.142739 2.053679 0.273960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315345 0.000000 3 C 2.499313 1.510055 0.000000 4 C 3.482264 2.588856 1.582378 0.000000 5 C 3.479061 2.794334 2.588783 1.510076 0.000000 6 C 3.713170 3.479663 3.481267 2.499511 1.315338 7 H 1.073336 2.091355 3.482547 4.390396 4.121477 8 H 2.070264 1.076228 2.206890 3.057093 3.011422 9 H 3.845230 3.010639 3.057911 2.206796 1.076230 10 H 3.852979 3.831306 3.661073 2.753000 2.092045 11 H 4.231983 4.121803 4.389519 3.482663 2.091311 12 H 1.074911 2.092005 2.752606 3.662656 3.830071 13 H 3.272337 2.131721 1.084045 2.189904 3.308268 14 H 2.633272 2.125460 1.083098 2.181101 3.292359 15 H 3.919743 3.294615 2.181076 1.083100 2.125648 16 H 4.382114 3.306187 2.189958 1.084036 2.131622 6 7 8 9 10 6 C 0.000000 7 H 4.233031 0.000000 8 H 3.847418 2.413736 0.000000 9 H 2.070193 4.311635 2.830026 0.000000 10 H 1.074921 4.469799 4.436706 3.040387 0.000000 11 H 1.073336 4.514220 4.314154 2.413564 1.824704 12 H 3.851338 1.824694 3.040404 4.434174 3.685174 13 H 4.382879 4.162901 2.457764 3.539591 4.651792 14 H 3.915251 3.697920 3.050463 3.963688 3.795129 15 H 2.634203 4.891314 3.964661 3.050281 2.465977 16 H 3.272939 5.258539 3.535353 2.456835 3.635346 11 12 13 14 15 11 H 0.000000 12 H 4.466690 0.000000 13 H 5.260036 3.634099 0.000000 14 H 4.886659 2.464427 1.744349 0.000000 15 H 3.698739 3.800665 2.866908 2.264975 0.000000 16 H 4.163231 4.652672 2.288112 2.869022 1.744333 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9725020 2.6701618 1.9872818 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 221.5474602091 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000001 0.000120 0.000008 Rot= 1.000000 -0.000115 0.000004 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.681056045 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4699244. 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= 4.11D-02 3.76D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-08. 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 -0.002035368 0.000862750 0.000168110 2 6 -0.000023862 -0.000534925 -0.000039596 3 6 0.000031244 -0.000361971 -0.000163302 4 6 -0.000026612 -0.000350585 -0.000132248 5 6 0.000017544 -0.000550978 -0.000041030 6 6 0.002036389 0.000871798 0.000143198 7 1 -0.000183553 0.000060093 0.000021921 8 1 0.000143764 -0.000117609 -0.000167692 9 1 -0.000145917 -0.000122225 -0.000173009 10 1 0.000334920 0.000162130 0.000208743 11 1 0.000182872 0.000058630 0.000018072 12 1 -0.000333077 0.000158135 0.000205255 13 1 0.000000663 -0.000026517 -0.000020995 14 1 -0.000002319 -0.000043768 -0.000008861 15 1 0.000006148 -0.000038137 -0.000005224 16 1 -0.000002837 -0.000026819 -0.000013343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036389 RMS 0.000485322 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 = 0.000000175 at pt 37 Maximum DWI gradient std dev = 0.057125461 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.58926 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880654 -1.099699 -0.192483 2 6 0 -1.396487 -0.058757 0.449560 3 6 0 -0.790949 1.149687 -0.223641 4 6 0 0.790747 1.150984 -0.221411 5 6 0 1.396194 -0.058928 0.449278 6 6 0 1.881143 -1.098385 -0.194563 7 1 0 -2.281985 -1.949360 0.326230 8 1 0 -1.394907 -0.052031 1.525739 9 1 0 1.393681 -0.054658 1.525471 10 1 0 1.889357 -1.146716 -1.268337 11 1 0 2.282163 -1.949040 0.322759 12 1 0 -1.887857 -1.150265 -1.266148 13 1 0 -1.145406 2.049774 0.265837 14 1 0 -1.131751 1.188293 -1.250995 15 1 0 1.134339 1.194028 -1.247661 16 1 0 1.142438 2.049750 0.272446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315369 0.000000 3 C 2.499633 1.510038 0.000000 4 C 3.493250 2.587986 1.581698 0.000000 5 C 3.497541 2.792681 2.587888 1.510059 0.000000 6 C 3.761798 3.498369 3.492098 2.499869 1.315362 7 H 1.073338 2.091338 3.482763 4.399287 4.137375 8 H 2.070228 1.076201 2.206631 3.045793 2.991497 9 H 3.842493 2.990425 3.046711 2.206512 1.076204 10 H 3.920798 3.864142 3.680883 2.753620 2.092054 11 H 4.279708 4.137840 4.398259 3.482900 2.091285 12 H 1.074879 2.092005 2.753146 3.682682 3.862472 13 H 3.266470 2.131361 1.084151 2.189503 3.307568 14 H 2.629869 2.125348 1.083094 2.181154 3.291958 15 H 3.932526 3.294709 2.181127 1.083096 2.125574 16 H 4.390248 3.305044 2.189566 1.084141 2.131241 6 7 8 9 10 6 C 0.000000 7 H 4.281007 0.000000 8 H 3.845361 2.413625 0.000000 9 H 2.070146 4.305647 2.788589 0.000000 10 H 1.074892 4.537287 4.448773 3.040337 0.000000 11 H 1.073338 4.564150 4.308903 2.413421 1.824721 12 H 3.918718 1.824707 3.040354 4.445446 3.777217 13 H 4.391227 4.157948 2.463165 3.530195 4.667015 14 H 3.927146 3.695341 3.052524 3.953668 3.818332 15 H 2.630948 4.901967 3.954932 3.052332 2.459586 16 H 3.267191 5.265211 3.525102 2.462057 3.626196 11 12 13 14 15 11 H 0.000000 12 H 4.533403 0.000000 13 H 5.267066 3.624701 0.000000 14 H 4.896363 2.457800 1.744452 0.000000 15 H 3.696295 3.824882 2.867091 2.266099 0.000000 16 H 4.158345 4.667983 2.287854 2.869654 1.744434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0111993 2.6343349 1.9734330 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 221.3396781973 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000001 0.000140 0.000019 Rot= 1.000000 -0.000120 0.000005 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.681369635 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=4699008. 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= 4.11D-02 3.89D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-06 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.25D-08. 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 -0.001835149 0.000813462 0.000177693 2 6 -0.000080938 -0.000506570 -0.000067188 3 6 0.000026862 -0.000342311 -0.000148196 4 6 -0.000021328 -0.000328594 -0.000110208 5 6 0.000073068 -0.000527111 -0.000069174 6 6 0.001836639 0.000824545 0.000147824 7 1 -0.000169842 0.000058148 0.000022010 8 1 0.000114401 -0.000107658 -0.000158553 9 1 -0.000116942 -0.000113421 -0.000165641 10 1 0.000291441 0.000150311 0.000199695 11 1 0.000169111 0.000056210 0.000017372 12 1 -0.000289285 0.000145370 0.000194727 13 1 0.000000984 -0.000025242 -0.000018716 14 1 -0.000000927 -0.000039150 -0.000008417 15 1 0.000005551 -0.000032269 -0.000003861 16 1 -0.000003645 -0.000025721 -0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836639 RMS 0.000442890 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059280145 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 9.87993 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905024 -1.092298 -0.190801 2 6 0 -1.396300 -0.062071 0.449595 3 6 0 -0.790585 1.145237 -0.225467 4 6 0 0.790470 1.146733 -0.222677 5 6 0 1.395860 -0.062499 0.449272 6 6 0 1.905567 -1.090873 -0.193300 7 1 0 -2.307700 -1.940506 0.329251 8 1 0 -1.376093 -0.062782 1.525572 9 1 0 1.374326 -0.066342 1.525222 10 1 0 1.934677 -1.130555 -1.267034 11 1 0 2.307698 -1.940394 0.325027 12 1 0 -1.932710 -1.134844 -1.264447 13 1 0 -1.145405 2.045811 0.263086 14 1 0 -1.131842 1.182400 -1.252720 15 1 0 1.135229 1.189369 -1.248551 16 1 0 1.141969 2.045614 0.271337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315399 0.000000 3 C 2.499948 1.510030 0.000000 4 C 3.504277 2.587493 1.581058 0.000000 5 C 3.516534 2.792160 2.587362 1.510052 0.000000 6 C 3.810592 3.517680 3.502921 2.500237 1.315391 7 H 1.073340 2.091327 3.482981 4.408438 4.154236 8 H 2.070171 1.076167 2.206415 3.035341 2.973574 9 H 3.840763 2.972098 3.036392 2.206262 1.076172 10 H 3.987862 3.896650 3.700155 2.754257 2.092074 11 H 4.328091 4.154903 4.407212 3.483147 2.091262 12 H 1.074845 2.092012 2.753670 3.702240 3.894372 13 H 3.260485 2.130939 1.084258 2.189045 3.307214 14 H 2.626735 2.125211 1.083092 2.181179 3.291782 15 H 3.945627 3.295214 2.181148 1.083094 2.125489 16 H 4.398207 3.304076 2.189122 1.084246 2.130789 6 7 8 9 10 6 C 0.000000 7 H 4.329729 0.000000 8 H 3.844578 2.413488 0.000000 9 H 2.070072 4.301181 2.750421 0.000000 10 H 1.074862 4.604554 4.460940 3.040269 0.000000 11 H 1.073340 4.615400 4.305467 2.413239 1.824731 12 H 3.985180 1.824714 3.040287 4.456505 3.867390 13 H 4.399489 4.152834 2.468452 3.521821 4.681610 14 H 3.939034 3.692942 3.054349 3.944262 3.841029 15 H 2.628018 4.913179 3.945931 3.054143 2.453875 16 H 3.261367 5.271880 3.515547 2.467098 3.617046 11 12 13 14 15 11 H 0.000000 12 H 4.599608 0.000000 13 H 5.274238 3.615214 0.000000 14 H 4.906278 2.451765 1.744515 0.000000 15 H 3.694083 3.848957 2.867024 2.267085 0.000000 16 H 4.153320 4.682691 2.287388 2.870210 1.744494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0521122 2.5983981 1.9591826 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 221.1263201474 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000001 0.000159 0.000028 Rot= 1.000000 -0.000122 0.000007 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.681652204 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=4699008. 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= 4.10D-02 3.76D-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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.25D-08. 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 -0.001639317 0.000761267 0.000184540 2 6 -0.000130850 -0.000474765 -0.000088077 3 6 0.000022808 -0.000322771 -0.000136211 4 6 -0.000015963 -0.000305676 -0.000088468 5 6 0.000120990 -0.000501542 -0.000090806 6 6 0.001641235 0.000775317 0.000147785 7 1 -0.000155604 0.000056293 0.000022082 8 1 0.000088135 -0.000097284 -0.000146992 9 1 -0.000091154 -0.000104650 -0.000156592 10 1 0.000250706 0.000138465 0.000188543 11 1 0.000154811 0.000053651 0.000016365 12 1 -0.000248193 0.000132189 0.000181455 13 1 0.000001091 -0.000023787 -0.000017375 14 1 0.000000608 -0.000035431 -0.000008234 15 1 0.000005130 -0.000026773 -0.000002381 16 1 -0.000004432 -0.000024503 -0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641235 RMS 0.000401502 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061439486 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.17059 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929438 -1.084723 -0.188924 2 6 0 -1.396721 -0.065380 0.449447 3 6 0 -0.790225 1.140567 -0.227347 4 6 0 0.790231 1.142344 -0.223757 5 6 0 1.396068 -0.066182 0.449065 6 6 0 1.930063 -1.083146 -0.192008 7 1 0 -2.334075 -1.931208 0.332417 8 1 0 -1.359037 -0.073380 1.524887 9 1 0 1.356491 -0.078281 1.524405 10 1 0 1.979114 -1.114037 -1.265276 11 1 0 2.333820 -1.931402 0.327132 12 1 0 -1.976470 -1.119378 -1.262146 13 1 0 -1.145398 2.041717 0.260121 14 1 0 -1.131684 1.176329 -1.254583 15 1 0 1.136211 1.185063 -1.249216 16 1 0 1.141296 2.041263 0.270725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315434 0.000000 3 C 2.500240 1.510032 0.000000 4 C 3.515344 2.587384 1.580460 0.000000 5 C 3.536021 2.792788 2.587209 1.510054 0.000000 6 C 3.859503 3.537626 3.513703 2.500606 1.315424 7 H 1.073343 2.091326 3.483190 4.417843 4.172037 8 H 2.070101 1.076129 2.206250 3.025738 2.957710 9 H 3.840020 2.955651 3.026981 2.206047 1.076136 10 H 4.054156 3.928896 3.718841 2.754898 2.092107 11 H 4.377048 4.173000 4.416344 3.483398 2.091242 12 H 1.074811 2.092026 2.754149 3.721326 3.925745 13 H 3.254380 2.130461 1.084364 2.188531 3.307263 14 H 2.623814 2.125042 1.083091 2.181173 3.291774 15 H 3.959085 3.296181 2.181135 1.083095 2.125393 16 H 4.405959 3.303243 2.188630 1.084350 2.130267 6 7 8 9 10 6 C 0.000000 7 H 4.379166 0.000000 8 H 3.845196 2.413339 0.000000 9 H 2.069978 4.298191 2.715533 0.000000 10 H 1.074833 4.671616 4.473392 3.040193 0.000000 11 H 1.073342 4.667897 4.303958 2.413025 1.824738 12 H 4.050618 1.824714 3.040211 4.467368 3.955589 13 H 4.407681 4.147567 2.473643 3.514578 4.695551 14 H 3.950770 3.690678 3.055963 3.935458 3.863025 15 H 2.625388 4.924997 3.937714 3.055738 2.448796 16 H 3.255489 5.278497 3.506609 2.471940 3.607930 11 12 13 14 15 11 H 0.000000 12 H 4.665167 0.000000 13 H 5.281583 3.605620 0.000000 14 H 4.916252 2.446220 1.744538 0.000000 15 H 3.692085 3.872905 2.866653 2.267919 0.000000 16 H 4.148176 4.696787 2.286718 2.870734 1.744513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0952499 2.5624136 1.9445741 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 220.9073073384 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= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000002 0.000178 0.000034 Rot= 1.000000 -0.000124 0.000009 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.681904863 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=4698954. 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= 4.10D-02 3.76D-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= 1.02D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-08 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.24D-08. 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 -0.001448018 0.000706706 0.000189763 2 6 -0.000170827 -0.000440428 -0.000102766 3 6 0.000019384 -0.000302931 -0.000128369 4 6 -0.000010586 -0.000280812 -0.000066430 5 6 0.000158289 -0.000476253 -0.000106530 6 6 0.001450300 0.000725237 0.000143064 7 1 -0.000140707 0.000054446 0.000022169 8 1 0.000065473 -0.000086776 -0.000134243 9 1 -0.000069106 -0.000096474 -0.000147611 10 1 0.000213190 0.000127133 0.000177129 11 1 0.000139839 0.000050725 0.000014917 12 1 -0.000210256 0.000118896 0.000166819 13 1 0.000000935 -0.000022181 -0.000017094 14 1 0.000002315 -0.000032660 -0.000008353 15 1 0.000005034 -0.000021396 -0.000000605 16 1 -0.000005260 -0.000023229 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450300 RMS 0.000361259 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.064007287 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.46126 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953852 -1.076989 -0.186816 2 6 0 -1.397740 -0.068641 0.449149 3 6 0 -0.789856 1.135649 -0.229367 4 6 0 0.790042 1.137844 -0.224579 5 6 0 1.396767 -0.070008 0.448676 6 6 0 1.954600 -1.075194 -0.190752 7 1 0 -2.361045 -1.921447 0.335827 8 1 0 -1.343724 -0.083692 1.523774 9 1 0 1.340009 -0.090601 1.523078 10 1 0 2.022729 -1.097064 -1.263177 11 1 0 2.360417 -1.922107 0.328979 12 1 0 -2.019068 -1.103965 -1.259273 13 1 0 -1.145455 2.037526 0.256681 14 1 0 -1.131168 1.169873 -1.256706 15 1 0 1.137397 1.181245 -1.249548 16 1 0 1.140360 2.036682 0.270806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315476 0.000000 3 C 2.500493 1.510041 0.000000 4 C 3.526452 2.587645 1.579907 0.000000 5 C 3.555911 2.794507 2.587406 1.510064 0.000000 6 C 3.908455 3.558203 3.524395 2.500975 1.315464 7 H 1.073345 2.091336 3.483377 4.427490 4.190669 8 H 2.070027 1.076087 2.206143 3.016927 2.943860 9 H 3.840080 2.940931 3.018456 2.205867 1.076097 10 H 4.119727 3.960975 3.736898 2.755543 2.092155 11 H 4.426419 4.192078 4.425589 3.483648 2.091225 12 H 1.074777 2.092045 2.754550 3.739973 3.956524 13 H 3.248138 2.129938 1.084470 2.187965 3.307787 14 H 2.621042 2.124834 1.083093 2.181137 3.291821 15 H 3.973014 3.297682 2.181089 1.083098 2.125294 16 H 4.413446 3.302445 2.188096 1.084453 2.129677 6 7 8 9 10 6 C 0.000000 7 H 4.429247 0.000000 8 H 3.847288 2.413193 0.000000 9 H 2.069869 4.296436 2.683743 0.000000 10 H 1.074809 4.738554 4.486315 3.040113 0.000000 11 H 1.073345 4.721468 4.304413 2.412782 1.824743 12 H 4.114924 1.824711 3.040131 4.477922 4.041804 13 H 4.415832 4.142148 2.478791 3.508593 4.708823 14 H 3.962139 3.688498 3.057397 3.927176 3.884084 15 H 2.623050 4.937530 3.930311 3.057140 2.444318 16 H 3.249584 5.284964 3.498083 2.476566 3.598895 11 12 13 14 15 11 H 0.000000 12 H 4.729882 0.000000 13 H 5.289146 3.595870 0.000000 14 H 4.926043 2.441047 1.744524 0.000000 15 H 3.690301 3.896864 2.865896 2.268604 0.000000 16 H 4.142938 4.710285 2.285859 2.871321 1.744494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1405982 2.5264979 1.9296780 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 220.6833817896 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000003 0.000195 0.000039 Rot= 1.000000 -0.000126 0.000014 -0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682128829 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=4698954. 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= 4.09D-02 3.76D-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= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-08 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.19D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 1.22D-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 -0.001261896 0.000650002 0.000194932 2 6 -0.000200223 -0.000403657 -0.000112062 3 6 0.000016909 -0.000282901 -0.000126099 4 6 -0.000005118 -0.000253042 -0.000042631 5 6 0.000183894 -0.000453299 -0.000117346 6 6 0.001264425 0.000675600 0.000133234 7 1 -0.000125242 0.000052636 0.000022412 8 1 0.000046365 -0.000076129 -0.000120934 9 1 -0.000050809 -0.000089376 -0.000140313 10 1 0.000178994 0.000116778 0.000167158 11 1 0.000124302 0.000047184 0.000012867 12 1 -0.000175567 0.000105535 0.000151629 13 1 0.000000475 -0.000020508 -0.000018181 14 1 0.000004357 -0.000031006 -0.000008831 15 1 0.000005416 -0.000015766 0.000001814 16 1 -0.000006283 -0.000022051 0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264425 RMS 0.000322342 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067466360 at pt 71 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 10.75193 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978197 -1.069124 -0.184389 2 6 0 -1.399343 -0.071785 0.448731 3 6 0 -0.789453 1.130440 -0.231682 4 6 0 0.789924 1.133290 -0.225008 5 6 0 1.397864 -0.074047 0.448114 6 6 0 1.979143 -1.066997 -0.189639 7 1 0 -2.388533 -1.911185 0.339666 8 1 0 -1.330148 -0.093485 1.522327 9 1 0 1.324593 -0.103562 1.521270 10 1 0 2.065660 -1.079441 -1.260870 11 1 0 2.387321 -1.912594 0.330388 12 1 0 -2.060398 -1.088785 -1.255805 13 1 0 -1.145702 2.033295 0.252310 14 1 0 -1.130088 1.162683 -1.259313 15 1 0 1.138995 1.178216 -1.249334 16 1 0 1.139045 2.031828 0.271987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315523 0.000000 3 C 2.500686 1.510057 0.000000 4 C 3.537622 2.588246 1.579394 0.000000 5 C 3.576035 2.797207 2.587908 1.510081 0.000000 6 C 3.957344 3.579403 3.534915 2.501350 1.315509 7 H 1.073348 2.091360 3.483530 4.437373 4.209946 8 H 2.069957 1.076042 2.206103 3.008798 2.931955 9 H 3.840574 2.927657 3.010780 2.205710 1.076059 10 H 4.184698 3.993038 3.754262 2.756210 2.092223 11 H 4.475957 4.212055 4.434848 3.483899 2.091206 12 H 1.074744 2.092063 2.754831 3.758258 3.986554 13 H 3.241722 2.129384 1.084577 2.187348 3.308921 14 H 2.618342 2.124577 1.083097 2.181077 3.291709 15 H 3.987672 3.299861 2.181012 1.083104 2.125207 16 H 4.420564 3.301490 2.187530 1.084555 2.129018 6 7 8 9 10 6 C 0.000000 7 H 4.479890 0.000000 8 H 3.850969 2.413069 0.000000 9 H 2.069747 4.295463 2.654761 0.000000 10 H 1.074791 4.805555 4.499979 3.040037 0.000000 11 H 1.073347 4.775864 4.306908 2.412507 1.824750 12 H 4.177927 1.824703 3.040051 4.487870 4.126073 13 H 4.424001 4.136567 2.483981 3.504109 4.721408 14 H 3.972781 3.686338 3.058678 3.919245 3.903835 15 H 2.621027 4.951038 3.923774 3.058373 2.440462 16 H 3.243698 5.291101 3.489588 2.480933 3.590023 11 12 13 14 15 11 H 0.000000 12 H 4.793421 0.000000 13 H 5.297017 3.585870 0.000000 14 H 4.935246 2.436104 1.744481 0.000000 15 H 3.688760 3.921154 2.864600 2.269157 0.000000 16 H 4.137641 4.723221 2.284832 2.872152 1.744441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1881149 2.4908048 1.9145824 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 220.4558684448 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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000005 0.000210 0.000043 Rot= 1.000000 -0.000128 0.000021 -0.000005 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682325424 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4698896. 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= 4.08D-02 3.75D-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= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.11D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.20D-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 -0.001081911 0.000590593 0.000202380 2 6 -0.000220090 -0.000363051 -0.000116722 3 6 0.000015799 -0.000263445 -0.000132028 4 6 0.000000775 -0.000221100 -0.000014222 5 6 0.000198093 -0.000435066 -0.000124394 6 6 0.001084425 0.000627954 0.000116863 7 1 -0.000109414 0.000051109 0.000023079 8 1 0.000030390 -0.000064928 -0.000106759 9 1 -0.000035919 -0.000083872 -0.000136380 10 1 0.000147942 0.000107883 0.000160330 11 1 0.000108445 0.000042729 0.000009923 12 1 -0.000143968 0.000091779 0.000135757 13 1 -0.000000297 -0.000019021 -0.000021395 14 1 0.000007162 -0.000030905 -0.000009668 15 1 0.000006433 -0.000009301 0.000005650 16 1 -0.000007867 -0.000021357 0.000007585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084425 RMS 0.000285045 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 = 0.000000159 at pt 13 Maximum DWI gradient std dev = 0.072387168 at pt 71 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 11.04258 # 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 -2.002353 -1.061193 -0.181464 2 6 0 -1.401539 -0.074664 0.448232 3 6 0 -0.788969 1.124856 -0.234592 4 6 0 0.789916 1.128801 -0.224754 5 6 0 1.399212 -0.078436 0.447372 6 6 0 2.003629 -1.058524 -0.188866 7 1 0 -2.416456 -1.900346 0.344299 8 1 0 -1.318446 -0.102269 1.520658 9 1 0 1.309809 -0.117663 1.518958 10 1 0 2.108129 -1.060801 -1.258554 11 1 0 2.414265 -1.903031 0.331001 12 1 0 -2.100185 -1.074226 -1.251631 13 1 0 -1.146381 2.029132 0.246122 14 1 0 -1.128028 1.154101 -1.262842 15 1 0 1.141422 1.176616 -1.248128 16 1 0 1.137110 2.026614 0.275118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315574 0.000000 3 C 2.500787 1.510079 0.000000 4 C 3.548904 2.589154 1.578921 0.000000 5 C 3.596094 2.800754 2.588653 1.510105 0.000000 6 C 4.005989 3.601256 3.545115 2.501755 1.315557 7 H 1.073352 2.091405 3.483630 4.447514 4.229575 8 H 2.069900 1.075995 2.206147 3.001198 2.922016 9 H 3.840846 2.915426 3.003941 2.205559 1.076024 10 H 4.249257 4.025340 3.770779 2.756953 2.092317 11 H 4.525243 4.232852 4.443952 3.484162 2.091178 12 H 1.074709 2.092072 2.754926 3.776307 4.015469 13 H 3.235062 2.128828 1.084687 2.186680 3.310950 14 H 2.615598 2.124252 1.083104 2.181004 3.291037 15 H 4.003610 3.303028 2.180905 1.083115 2.125167 16 H 4.427104 3.300011 2.186950 1.084658 2.128287 6 7 8 9 10 6 C 0.000000 7 H 4.531013 0.000000 8 H 3.856563 2.412992 0.000000 9 H 2.069605 4.294512 2.628301 0.000000 10 H 1.074783 4.872971 4.514889 3.039967 0.000000 11 H 1.073348 4.830740 4.311747 2.412178 1.824762 12 H 4.239222 1.824690 3.039968 4.496580 4.208341 13 H 4.432313 4.130802 2.489361 3.501672 4.733242 14 H 3.982011 3.684101 3.059837 3.911373 3.921546 15 H 2.619406 4.966087 3.918250 3.059457 2.437349 16 H 3.237933 5.296568 3.480412 2.484932 3.581503 11 12 13 14 15 11 H 0.000000 12 H 4.855091 0.000000 13 H 5.305405 3.575449 0.000000 14 H 4.943100 2.431184 1.744417 0.000000 15 H 3.687548 3.946432 2.862449 2.269610 0.000000 16 H 4.132355 4.735636 2.283676 2.873577 1.744361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2376769 2.4555435 1.8994008 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 220.2266548803 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000009 0.000223 0.000047 Rot= 1.000000 -0.000130 0.000035 -0.000009 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682496212 A.U. after 10 cycles NFock= 10 Conv=0.36D-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=4698896. 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= 4.08D-02 3.75D-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 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-06 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.000909624 0.000526215 0.000216018 2 6 -0.000232496 -0.000314278 -0.000116989 3 6 0.000016735 -0.000246132 -0.000151765 4 6 0.000007921 -0.000182421 0.000024273 5 6 0.000201508 -0.000425022 -0.000128709 6 6 0.000911487 0.000584432 0.000090275 7 1 -0.000093416 0.000050571 0.000024598 8 1 0.000016992 -0.000052051 -0.000090028 9 1 -0.000023972 -0.000080735 -0.000138316 10 1 0.000119717 0.000101153 0.000158972 11 1 0.000092577 0.000036923 0.000005388 12 1 -0.000115266 0.000076698 0.000117652 13 1 -0.000001185 -0.000018627 -0.000028623 14 1 0.000011799 -0.000033400 -0.000010375 15 1 0.000008174 -0.000000987 0.000012978 16 1 -0.000010951 -0.000022341 0.000014650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911487 RMS 0.000249970 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 = 0.000000153 at pt 13 Maximum DWI gradient std dev = 0.079521045 at pt 95 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.33318 # 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 -2.026007 -1.053369 -0.177658 2 6 0 -1.404416 -0.076944 0.447715 3 6 0 -0.788296 1.118728 -0.238719 4 6 0 0.790101 1.124643 -0.223188 5 6 0 1.400564 -0.083444 0.446414 6 6 0 2.027876 -1.049745 -0.188850 7 1 0 -2.444660 -1.888775 0.350475 8 1 0 -1.309165 -0.108911 1.518956 9 1 0 1.294986 -0.133884 1.516030 10 1 0 2.150371 -1.040466 -1.256598 11 1 0 2.440707 -1.893790 0.330032 12 1 0 -2.137607 -1.061213 -1.246484 13 1 0 -1.147987 2.025272 0.236263 14 1 0 -1.124086 1.142768 -1.268192 15 1 0 1.145545 1.177856 -1.244961 16 1 0 1.134020 2.020851 0.282031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315626 0.000000 3 C 2.500733 1.510109 0.000000 4 C 3.560375 2.590334 1.578484 0.000000 5 C 3.615468 2.804988 2.589543 1.510135 0.000000 6 C 4.053900 3.623837 3.554658 2.502246 1.315606 7 H 1.073358 2.091481 3.483643 4.457966 4.249020 8 H 2.069870 1.075942 2.206314 2.993933 2.914382 9 H 3.839665 2.903672 2.998040 2.205375 1.075996 10 H 4.313515 4.058272 3.786022 2.757892 2.092452 11 H 4.573357 4.254381 4.452551 3.484465 2.091123 12 H 1.074665 2.092048 2.754701 3.794282 4.042349 13 H 3.228046 2.128328 1.084807 2.185958 3.314508 14 H 2.612613 2.123823 1.083120 2.180934 3.288971 15 H 4.021970 3.307866 2.180771 1.083140 2.125244 16 H 4.432596 3.297249 2.186390 1.084765 2.127469 6 7 8 9 10 6 C 0.000000 7 H 4.582404 0.000000 8 H 3.864921 2.413010 0.000000 9 H 2.069431 4.292216 2.604272 0.000000 10 H 1.074791 4.941318 4.532095 3.039908 0.000000 11 H 1.073350 4.885413 4.319823 2.411749 1.824789 12 H 4.297671 1.824669 3.039877 4.502679 4.288041 13 H 4.441009 4.124823 2.495198 3.502553 4.744107 14 H 3.988353 3.681610 3.060907 3.903030 3.935571 15 H 2.618413 4.983895 3.914154 3.060402 2.435316 16 H 3.232533 5.300642 3.469152 2.488282 3.573795 11 12 13 14 15 11 H 0.000000 12 H 4.913202 0.000000 13 H 5.314750 3.564306 0.000000 14 H 4.948006 2.425950 1.744354 0.000000 15 H 3.686876 3.973980 2.858746 2.270021 0.000000 16 H 4.127245 4.747528 2.282470 2.876328 1.744270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2888147 2.4211305 1.8843445 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 219.9991175236 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000016 0.000232 0.000051 Rot= 1.000000 -0.000132 0.000061 -0.000017 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682643628 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4698832. 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= 4.07D-02 3.80D-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 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.06D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.12D-08. 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 -0.000748901 0.000450656 0.000242957 2 6 -0.000239673 -0.000246299 -0.000111604 3 6 0.000020945 -0.000233072 -0.000198250 4 6 0.000018311 -0.000130257 0.000083600 5 6 0.000193270 -0.000428726 -0.000130746 6 6 0.000748707 0.000548121 0.000044553 7 1 -0.000077286 0.000052830 0.000027478 8 1 0.000005754 -0.000034867 -0.000067090 9 1 -0.000014673 -0.000081318 -0.000151222 10 1 0.000094120 0.000097857 0.000167492 11 1 0.000076999 0.000029154 -0.000002584 12 1 -0.000089596 0.000058129 0.000093664 13 1 -0.000000839 -0.000023007 -0.000044963 14 1 0.000021300 -0.000040920 -0.000007730 15 1 0.000009982 0.000011019 0.000030389 16 1 -0.000018420 -0.000029301 0.000024055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748901 RMS 0.000218861 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 = 0.000000156 at pt 9 Maximum DWI gradient std dev = 0.090186682 at pt 190 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 = 0.29035 NET REACTION COORDINATE UP TO THIS POINT = 11.62353 # 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 -2.048141 -1.046147 -0.172261 2 6 0 -1.408173 -0.077870 0.447310 3 6 0 -0.787210 1.111800 -0.245262 4 6 0 0.790629 1.121420 -0.219010 5 6 0 1.401442 -0.089537 0.445162 6 6 0 2.051135 -1.040753 -0.190450 7 1 0 -2.472469 -1.876317 0.359613 8 1 0 -1.303799 -0.110857 1.517614 9 1 0 1.279169 -0.153931 1.512236 10 1 0 2.192099 -1.017415 -1.255737 11 1 0 2.465196 -1.885782 0.325854 12 1 0 -2.170238 -1.051961 -1.239892 13 1 0 -1.151465 2.022237 0.219034 14 1 0 -1.116410 1.126051 -1.277097 15 1 0 1.153044 1.184849 -1.237818 16 1 0 1.128664 2.014207 0.296419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315669 0.000000 3 C 2.500402 1.510154 0.000000 4 C 3.571994 2.591720 1.578087 0.000000 5 C 3.632621 2.809641 2.590386 1.510178 0.000000 6 C 4.099319 3.647012 3.562681 2.502935 1.315642 7 H 1.073371 2.091608 3.483506 4.468673 4.266976 8 H 2.069900 1.075887 2.206691 2.986804 2.910144 9 H 3.834654 2.891654 2.993459 2.205087 1.075985 10 H 4.376572 4.092075 3.798803 2.759264 2.092643 11 H 4.617718 4.276247 4.459801 3.484870 2.091005 12 H 1.074606 2.091948 2.753892 3.812154 4.064797 13 H 3.220577 2.128018 1.084964 2.185196 3.320853 14 H 2.609067 2.123236 1.083171 2.180909 3.283811 15 H 4.044791 3.315712 2.180617 1.083207 2.125602 16 H 4.435935 3.291672 2.185940 1.084898 2.126564 6 7 8 9 10 6 C 0.000000 7 H 4.632896 0.000000 8 H 3.877856 2.413214 0.000000 9 H 2.069185 4.286017 2.583333 0.000000 10 H 1.074827 5.010515 4.553529 3.039856 0.000000 11 H 1.073355 4.937790 4.333126 2.411114 1.824849 12 H 4.349879 1.824643 3.039775 4.503230 4.362503 13 H 4.450419 4.118681 2.501920 3.509425 4.753300 14 H 3.988632 3.678577 3.061938 3.893268 3.942225 15 H 2.618559 5.006682 3.912459 3.061215 2.435144 16 H 3.228123 5.301729 3.453128 2.490319 3.568027 11 12 13 14 15 11 H 0.000000 12 H 4.963272 0.000000 13 H 5.325811 3.552050 0.000000 14 H 4.946564 2.419851 1.744358 0.000000 15 H 3.687220 4.005936 2.852087 2.270555 0.000000 16 H 4.122754 4.758613 2.281457 2.881863 1.744223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3395836 2.3888428 1.8700371 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 219.7825875637 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= 8.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000031 0.000228 0.000053 Rot= 1.000000 -0.000128 0.000113 -0.000032 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682773528 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=4698794. 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= 4.06D-02 3.77D-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 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 1.10D-08. 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 -0.000611657 0.000349947 0.000294237 2 6 -0.000242754 -0.000133758 -0.000095028 3 6 0.000030310 -0.000223438 -0.000300426 4 6 0.000036785 -0.000046217 0.000182583 5 6 0.000166277 -0.000450951 -0.000128369 6 6 0.000608501 0.000520259 -0.000040282 7 1 -0.000060931 0.000062015 0.000031305 8 1 -0.000003567 -0.000007564 -0.000035156 9 1 -0.000008866 -0.000087214 -0.000184131 10 1 0.000072277 0.000099630 0.000192535 11 1 0.000061737 0.000019698 -0.000018981 12 1 -0.000067789 0.000031636 0.000060591 13 1 0.000007382 -0.000046771 -0.000084454 14 1 0.000044780 -0.000058598 0.000013854 15 1 0.000007109 0.000029274 0.000079670 16 1 -0.000039597 -0.000057949 0.000032052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611657 RMS 0.000198047 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 = 0.000000166 at pt 15 Maximum DWI gradient std dev = 0.107855573 at pt 53 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 = 0.28935 NET REACTION COORDINATE UP TO THIS POINT = 11.91288 # 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 -2.066197 -1.040600 -0.164649 2 6 0 -1.412894 -0.076299 0.447218 3 6 0 -0.785402 1.104073 -0.255463 4 6 0 0.791607 1.120092 -0.210663 5 6 0 1.401158 -0.096985 0.443553 6 6 0 2.071168 -1.032164 -0.194725 7 1 0 -2.497520 -1.863393 0.373079 8 1 0 -1.304721 -0.104368 1.517266 9 1 0 1.261920 -0.178962 1.507336 10 1 0 2.230710 -0.991555 -1.256921 11 1 0 2.484513 -1.880675 0.316457 12 1 0 -2.193018 -1.050097 -1.231655 13 1 0 -1.157705 2.020791 0.190283 14 1 0 -1.102777 1.101236 -1.291238 15 1 0 1.165625 1.201113 -1.224192 16 1 0 1.119650 2.006463 0.322424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315698 0.000000 3 C 2.499661 1.510227 0.000000 4 C 3.582981 2.593065 1.577727 0.000000 5 C 3.644567 2.814131 2.590793 1.510241 0.000000 6 C 4.137483 3.669394 3.567519 2.503945 1.315626 7 H 1.073397 2.091797 3.483141 4.478872 4.280754 8 H 2.070076 1.075868 2.207394 2.979872 2.911133 9 H 3.822868 2.879066 2.990848 2.204599 1.075984 10 H 4.433833 4.125243 3.806771 2.761290 2.092850 11 H 4.652543 4.296819 4.464097 3.485454 2.090780 12 H 1.074558 2.091767 2.752233 3.828856 4.078339 13 H 3.213013 2.128127 1.085206 2.184453 3.331201 14 H 2.604773 2.122496 1.083312 2.180983 3.273366 15 H 4.073399 3.327785 2.180449 1.083372 2.126478 16 H 4.435251 3.281349 2.185746 1.085102 2.125656 6 7 8 9 10 6 C 0.000000 7 H 4.678274 0.000000 8 H 3.897223 2.413732 0.000000 9 H 2.068780 4.272849 2.567745 0.000000 10 H 1.074877 5.076727 4.580664 3.039733 0.000000 11 H 1.073374 4.982385 4.353792 2.410136 1.824957 12 H 4.388488 1.824649 3.039744 4.494168 4.424187 13 H 4.460313 4.112835 2.509740 3.525355 4.759200 14 H 3.978399 3.674818 3.062998 3.881072 3.936125 15 H 2.620560 5.035981 3.914394 3.061883 2.437882 16 H 3.225847 5.297383 3.429407 2.490048 3.566075 11 12 13 14 15 11 H 0.000000 12 H 4.996580 0.000000 13 H 5.338831 3.538946 0.000000 14 H 4.934078 2.412553 1.744564 0.000000 15 H 3.689239 4.043326 2.840858 2.271589 0.000000 16 H 4.119797 4.767756 2.281230 2.891802 1.744340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3843133 2.3619838 1.8580984 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 219.6012908221 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= 8.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000053 0.000190 0.000052 Rot= 1.000000 -0.000110 0.000194 -0.000056 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682902104 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=4698794. 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= 4.05D-02 3.82D-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 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.01D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.08D-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 -0.000518094 0.000218444 0.000374732 2 6 -0.000247026 0.000047431 -0.000058029 3 6 0.000047657 -0.000208480 -0.000494730 4 6 0.000069466 0.000095305 0.000337873 5 6 0.000102249 -0.000478691 -0.000115869 6 6 0.000526190 0.000488066 -0.000186924 7 1 -0.000046218 0.000081306 0.000032852 8 1 -0.000014095 0.000035759 -0.000014974 9 1 -0.000011668 -0.000097171 -0.000232390 10 1 0.000061011 0.000105489 0.000224051 11 1 0.000045407 0.000014517 -0.000051536 12 1 -0.000048240 -0.000005632 0.000039603 13 1 0.000038764 -0.000119827 -0.000168141 14 1 0.000097733 -0.000091263 0.000089760 15 1 -0.000012261 0.000053096 0.000199158 16 1 -0.000090873 -0.000138350 0.000024563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526190 RMS 0.000205879 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 = 0.000000260 at pt 13 Maximum DWI gradient std dev = 0.165425754 at pt 38 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 = 0.28785 NET REACTION COORDINATE UP TO THIS POINT = 12.20073 # 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 -2.078338 -1.037353 -0.155504 2 6 0 -1.418133 -0.072077 0.447465 3 6 0 -0.782793 1.096154 -0.268502 4 6 0 0.792754 1.120787 -0.198652 5 6 0 1.399585 -0.105085 0.441682 6 6 0 2.086035 -1.024794 -0.201422 7 1 0 -2.517389 -1.851095 0.389736 8 1 0 -1.312010 -0.089190 1.518016 9 1 0 1.244479 -0.206768 1.501523 10 1 0 2.262748 -0.965185 -1.260008 11 1 0 2.496661 -1.879097 0.302321 12 1 0 -2.203492 -1.056478 -1.222594 13 1 0 -1.165668 2.020794 0.151855 14 1 0 -1.083747 1.070048 -1.309032 15 1 0 1.181919 1.225406 -1.204506 16 1 0 1.107090 1.997889 0.357949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315751 0.000000 3 C 2.498612 1.510308 0.000000 4 C 3.592019 2.593919 1.577287 0.000000 5 C 3.649891 2.817917 2.590389 1.510310 0.000000 6 C 4.164645 3.688891 3.568346 2.505215 1.315546 7 H 1.073418 2.092033 3.482582 4.487241 4.288816 8 H 2.070493 1.075935 2.208339 2.973387 2.917447 9 H 3.804829 2.866824 2.990055 2.203873 1.075946 10 H 4.479974 4.154755 3.808875 2.763809 2.092982 11 H 4.674265 4.314162 4.464614 3.486199 2.090482 12 H 1.074574 2.091633 2.750000 3.842712 4.081315 13 H 3.206197 2.128669 1.085473 2.183640 3.344232 14 H 2.600188 2.121684 1.083492 2.181003 3.257741 15 H 4.104846 3.342565 2.180116 1.083575 2.127797 16 H 4.429817 3.266423 2.185686 1.085319 2.124867 6 7 8 9 10 6 C 0.000000 7 H 4.714208 0.000000 8 H 3.921547 2.414594 0.000000 9 H 2.068189 4.253414 2.559245 0.000000 10 H 1.074889 5.133829 4.611256 3.039428 0.000000 11 H 1.073408 5.014890 4.380372 2.408885 1.825054 12 H 4.409517 1.824706 3.039955 4.475637 4.467330 13 H 4.469226 4.107950 2.517905 3.548584 4.760616 14 H 3.957610 3.670724 3.064007 3.866538 3.917091 15 H 2.624309 5.068663 3.919180 3.062291 2.443350 16 H 3.226118 5.287016 3.399074 2.487398 3.568352 11 12 13 14 15 11 H 0.000000 12 H 5.009342 0.000000 13 H 5.352050 3.526442 0.000000 14 H 4.910523 2.404872 1.744942 0.000000 15 H 3.692832 4.082687 2.825513 2.273391 0.000000 16 H 4.118862 4.773597 2.282198 2.905078 1.744590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4180570 2.3430518 1.8498658 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 219.4783116644 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000072 0.000115 0.000048 Rot= 1.000000 -0.000075 0.000261 -0.000077 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.683057212 A.U. after 10 cycles NFock= 10 Conv=0.93D-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=4698794. 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= 4.05D-02 3.91D-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 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.05D-08. 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 -0.000454403 0.000110315 0.000479118 2 6 -0.000280795 0.000244516 -0.000014904 3 6 0.000082890 -0.000211852 -0.000751089 4 6 0.000103856 0.000251886 0.000545749 5 6 0.000007545 -0.000505499 -0.000105099 6 6 0.000515302 0.000452375 -0.000367968 7 1 -0.000039737 0.000100560 0.000035498 8 1 -0.000034418 0.000084798 -0.000041712 9 1 -0.000027544 -0.000110949 -0.000254584 10 1 0.000067624 0.000114214 0.000221369 11 1 0.000028006 0.000018658 -0.000093390 12 1 -0.000022712 -0.000042806 0.000071577 13 1 0.000080485 -0.000213573 -0.000272419 14 1 0.000165587 -0.000132262 0.000188428 15 1 -0.000036149 0.000079207 0.000345617 16 1 -0.000155536 -0.000239588 0.000013809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751089 RMS 0.000251978 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 = 0.000000453 at pt 13 Maximum DWI gradient std dev = 0.189997558 at pt 36 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 = 0.28895 NET REACTION COORDINATE UP TO THIS POINT = 12.48968 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086082 -1.035708 -0.145837 2 6 0 -1.423492 -0.066184 0.447817 3 6 0 -0.779522 1.088348 -0.282643 4 6 0 0.793693 1.122573 -0.184788 5 6 0 1.397285 -0.113094 0.439692 6 6 0 2.096859 -1.018490 -0.209375 7 1 0 -2.533037 -1.839603 0.407537 8 1 0 -1.323174 -0.068751 1.519164 9 1 0 1.227831 -0.234804 1.495147 10 1 0 2.288937 -0.939777 -1.264011 11 1 0 2.503676 -1.879733 0.285625 12 1 0 -2.205446 -1.068081 -1.213313 13 1 0 -1.173535 2.021174 0.108831 14 1 0 -1.061611 1.036110 -1.327581 15 1 0 1.199212 1.253364 -1.181217 16 1 0 1.092133 1.988658 0.397482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315837 0.000000 3 C 2.497484 1.510369 0.000000 4 C 3.598999 2.594079 1.576627 0.000000 5 C 3.650741 2.821179 2.589154 1.510355 0.000000 6 C 4.183458 3.705625 3.566188 2.506590 1.315459 7 H 1.073424 2.092302 3.481962 4.493603 4.292936 8 H 2.071054 1.076036 2.209286 2.967125 2.927136 9 H 3.783688 2.855669 2.990106 2.202982 1.075878 10 H 4.516670 4.180389 3.806812 2.766543 2.093096 11 H 4.686621 4.328731 4.462266 3.487000 2.090179 12 H 1.074616 2.091555 2.747652 3.853786 4.077266 13 H 3.200332 2.129426 1.085663 2.182587 3.357632 14 H 2.595859 2.120861 1.083604 2.180735 3.238842 15 H 4.135821 3.357609 2.179461 1.083707 2.129269 16 H 4.420750 3.248581 2.185456 1.085453 2.124209 6 7 8 9 10 6 C 0.000000 7 H 4.742440 0.000000 8 H 3.947971 2.415657 0.000000 9 H 2.067551 4.231123 2.556516 0.000000 10 H 1.074870 5.182200 4.642424 3.039060 0.000000 11 H 1.073436 5.038348 4.409767 2.407595 1.825103 12 H 4.418164 1.824751 3.040311 4.451685 4.496500 13 H 4.476191 4.104031 2.525712 3.574615 4.758219 14 H 3.930355 3.666804 3.064815 3.850268 3.890289 15 H 2.628986 5.101006 3.924598 3.062415 2.450352 16 H 3.228109 5.272337 3.365235 2.483358 3.573322 11 12 13 14 15 11 H 0.000000 12 H 5.008135 0.000000 13 H 5.363787 3.515168 0.000000 14 H 4.880148 2.397715 1.745325 0.000000 15 H 3.697235 4.120902 2.807790 2.275949 0.000000 16 H 4.119395 4.776226 2.284213 2.919213 1.744824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4434065 2.3300876 1.8445762 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 219.4058252261 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= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000081 0.000044 0.000048 Rot= 1.000000 -0.000044 0.000289 -0.000087 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722848. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.683260947 A.U. after 10 cycles NFock= 10 Conv=0.93D-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=4698756. 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= 4.05D-02 3.88D-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 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 1.93D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 1.02D-08. 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 -0.000397845 0.000054970 0.000607215 2 6 -0.000351512 0.000410422 0.000008211 3 6 0.000143643 -0.000270905 -0.001004912 4 6 0.000119021 0.000358517 0.000789646 5 6 -0.000077852 -0.000561429 -0.000114080 6 6 0.000533034 0.000452348 -0.000540907 7 1 -0.000041895 0.000114027 0.000047128 8 1 -0.000062167 0.000128831 -0.000082606 9 1 -0.000047372 -0.000132298 -0.000251724 10 1 0.000082472 0.000129514 0.000194691 11 1 0.000014510 0.000022914 -0.000130154 12 1 0.000006734 -0.000073347 0.000124389 13 1 0.000103051 -0.000267857 -0.000355423 14 1 0.000218531 -0.000173205 0.000237730 15 1 -0.000040640 0.000108378 0.000441047 16 1 -0.000201711 -0.000300880 0.000029749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004912 RMS 0.000313522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000634 at pt 11 Maximum DWI gradient std dev = 0.165598966 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 12.77982 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091335 -1.034884 -0.136048 2 6 0 -1.428902 -0.059367 0.448090 3 6 0 -0.775723 1.080594 -0.297029 4 6 0 0.794284 1.124721 -0.170115 5 6 0 1.394701 -0.120831 0.437639 6 6 0 2.105329 -1.012758 -0.217889 7 1 0 -2.546246 -1.828527 0.425576 8 1 0 -1.336449 -0.045532 1.520155 9 1 0 1.212084 -0.262328 1.488354 10 1 0 2.311389 -0.915268 -1.268292 11 1 0 2.507923 -1.881360 0.267657 12 1 0 -2.202643 -1.082431 -1.203854 13 1 0 -1.180482 2.021236 0.063968 14 1 0 -1.037737 1.001200 -1.345540 15 1 0 1.216207 1.282463 -1.155861 16 1 0 1.075539 1.978751 0.438083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315928 0.000000 3 C 2.496396 1.510416 0.000000 4 C 3.604421 2.593607 1.575746 0.000000 5 C 3.649253 2.824291 2.587256 1.510385 0.000000 6 C 4.197520 3.720655 3.562140 2.507975 1.315387 7 H 1.073423 2.092581 3.481364 4.498407 4.295048 8 H 2.071637 1.076133 2.210143 2.960832 2.938824 9 H 3.761395 2.845724 2.990385 2.202040 1.075812 10 H 4.547555 4.203369 3.802246 2.769324 2.093238 11 H 4.693897 4.341751 4.458068 3.487796 2.089885 12 H 1.074644 2.091472 2.745379 3.862863 4.069405 13 H 3.195235 2.130298 1.085798 2.181338 3.370407 14 H 2.592022 2.120123 1.083665 2.180179 3.217986 15 H 4.165326 3.371908 2.178561 1.083788 2.130806 16 H 4.409162 3.228970 2.185005 1.085530 2.123701 6 7 8 9 10 6 C 0.000000 7 H 4.766202 0.000000 8 H 3.975193 2.416772 0.000000 9 H 2.066953 4.208031 2.557935 0.000000 10 H 1.074854 5.224926 4.673178 3.038732 0.000000 11 H 1.073455 5.056912 4.440519 2.406359 1.825130 12 H 4.419910 1.824765 3.040671 4.425032 4.517586 13 H 4.481196 4.100823 2.533048 3.601098 4.753013 14 H 3.899550 3.663306 3.065467 3.832642 3.859464 15 H 2.634078 5.131789 3.929463 3.062395 2.458065 16 H 3.231082 5.254793 3.329607 2.478739 3.579718 11 12 13 14 15 11 H 0.000000 12 H 4.999307 0.000000 13 H 5.373646 3.504987 0.000000 14 H 4.845953 2.391359 1.745727 0.000000 15 H 3.701987 4.157350 2.788886 2.279331 0.000000 16 H 4.120828 4.776324 2.287225 2.933062 1.745068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4643196 2.3205072 1.8410768 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 219.3658232269 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= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000085 -0.000008 0.000052 Rot= 1.000000 -0.000024 0.000297 -0.000091 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722820. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.683520988 A.U. after 10 cycles NFock= 10 Conv=0.69D-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=4698726. 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= 4.05D-02 3.92D-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 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000353056 0.000027008 0.000745817 2 6 -0.000437567 0.000560251 0.000011571 3 6 0.000223865 -0.000369212 -0.001237833 4 6 0.000114008 0.000420624 0.001044003 5 6 -0.000143606 -0.000638815 -0.000135513 6 6 0.000558737 0.000488735 -0.000699870 7 1 -0.000047914 0.000126156 0.000063979 8 1 -0.000090417 0.000169187 -0.000112938 9 1 -0.000064749 -0.000157767 -0.000247194 10 1 0.000097384 0.000149837 0.000169649 11 1 0.000006039 0.000024390 -0.000161537 12 1 0.000033887 -0.000100492 0.000167962 13 1 0.000112861 -0.000293126 -0.000418158 14 1 0.000257744 -0.000211059 0.000250425 15 1 -0.000033870 0.000136455 0.000498434 16 1 -0.000233345 -0.000332173 0.000061203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237833 RMS 0.000377670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000644 at pt 15 Maximum DWI gradient std dev = 0.136424181 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 13.07032 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095194 -1.034455 -0.126239 2 6 0 -1.434394 -0.051974 0.448183 3 6 0 -0.771470 1.072804 -0.311348 4 6 0 0.794498 1.126860 -0.155067 5 6 0 1.392040 -0.128316 0.435545 6 6 0 2.112479 -1.007253 -0.226667 7 1 0 -2.558138 -1.817534 0.443588 8 1 0 -1.351050 -0.020646 1.520721 9 1 0 1.197103 -0.289316 1.481169 10 1 0 2.331527 -0.891281 -1.272546 11 1 0 2.510762 -1.883334 0.248926 12 1 0 -2.197091 -1.098347 -1.194149 13 1 0 -1.186217 2.020670 0.018410 14 1 0 -1.012740 0.966012 -1.362444 15 1 0 1.232447 1.311587 -1.129135 16 1 0 1.057700 1.968129 0.478568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316011 0.000000 3 C 2.495406 1.510457 0.000000 4 C 3.608661 2.592589 1.574675 0.000000 5 C 3.646572 2.827493 2.584824 1.510412 0.000000 6 C 4.208959 3.734741 3.556821 2.509311 1.315328 7 H 1.073421 2.092850 3.480828 4.502001 4.296211 8 H 2.072205 1.076227 2.210887 2.954388 2.951905 9 H 3.738745 2.836929 2.990613 2.201116 1.075756 10 H 4.574973 4.224631 3.796067 2.772023 2.093401 11 H 4.698529 4.354060 4.452607 3.488559 2.089607 12 H 1.074661 2.091376 2.743288 3.870509 4.059399 13 H 3.190760 2.131232 1.085912 2.179959 3.382241 14 H 2.588780 2.119542 1.083706 2.179390 3.195823 15 H 4.193199 3.385155 2.177494 1.083851 2.132373 16 H 4.395685 3.208157 2.184362 1.085588 2.123373 6 7 8 9 10 6 C 0.000000 7 H 4.787532 0.000000 8 H 4.002848 2.417867 0.000000 9 H 2.066411 4.184956 2.562583 0.000000 10 H 1.074846 5.264208 4.703373 3.038458 0.000000 11 H 1.073469 5.073064 4.472210 2.405206 1.825150 12 H 4.417772 1.824765 3.041009 4.396863 4.534027 13 H 4.484393 4.098140 2.539897 3.627108 4.745582 14 H 3.866621 3.660347 3.066037 3.813841 3.826453 15 H 2.639304 5.160755 3.933324 3.062324 2.466004 16 H 3.234627 5.235146 3.292929 2.474004 3.586817 11 12 13 14 15 11 H 0.000000 12 H 4.986236 0.000000 13 H 5.381640 3.495773 0.000000 14 H 4.809403 2.385915 1.746182 0.000000 15 H 3.706841 4.192105 2.769403 2.283576 0.000000 16 H 4.122850 4.774402 2.291216 2.946232 1.745362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4832131 2.3127895 1.8386669 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 219.3465412736 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= 8.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000088 -0.000047 0.000058 Rot= 1.000000 -0.000010 0.000298 -0.000092 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722820. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.683836756 A.U. after 10 cycles NFock= 10 Conv=0.52D-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=4698726. 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= 4.06D-02 4.12D-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 9.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 9.44D-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 -0.000321388 0.000012216 0.000881160 2 6 -0.000527308 0.000702227 0.000000702 3 6 0.000315538 -0.000484236 -0.001442458 4 6 0.000092733 0.000450316 0.001287777 5 6 -0.000192691 -0.000720031 -0.000160467 6 6 0.000589413 0.000546784 -0.000844410 7 1 -0.000055238 0.000138952 0.000081285 8 1 -0.000117059 0.000206634 -0.000135736 9 1 -0.000078723 -0.000183223 -0.000246881 10 1 0.000110515 0.000171967 0.000151573 11 1 0.000001307 0.000025290 -0.000189761 12 1 0.000057502 -0.000125227 0.000202821 13 1 0.000119301 -0.000306622 -0.000467786 14 1 0.000289077 -0.000244706 0.000249205 15 1 -0.000024828 0.000160134 0.000538038 16 1 -0.000258150 -0.000350475 0.000094938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442458 RMS 0.000439914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 11 Maximum DWI gradient std dev = 0.114194959 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 13.36093 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098247 -1.034204 -0.116423 2 6 0 -1.440007 -0.044163 0.448039 3 6 0 -0.766807 1.064920 -0.325480 4 6 0 0.794338 1.128797 -0.139832 5 6 0 1.389400 -0.135600 0.433426 6 6 0 2.118877 -1.001769 -0.235588 7 1 0 -2.569338 -1.806406 0.461510 8 1 0 -1.366627 0.005418 1.520711 9 1 0 1.182759 -0.315880 1.473592 10 1 0 2.350172 -0.867501 -1.276630 11 1 0 2.512922 -1.885327 0.229618 12 1 0 -2.189816 -1.115287 -1.184112 13 1 0 -1.190637 2.019340 -0.027336 14 1 0 -0.986924 0.930840 -1.378127 15 1 0 1.247777 1.340214 -1.101369 16 1 0 1.038831 1.956770 0.518423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316085 0.000000 3 C 2.494546 1.510495 0.000000 4 C 3.611949 2.591086 1.573442 0.000000 5 C 3.643282 2.830921 2.581940 1.510438 0.000000 6 C 4.218933 3.748334 3.550557 2.510555 1.315281 7 H 1.073419 2.093101 3.480372 4.504592 4.296974 8 H 2.072749 1.076322 2.211505 2.947738 2.966102 9 H 3.716065 2.829220 2.990665 2.200250 1.075708 10 H 4.600250 4.244740 3.788732 2.774551 2.093574 11 H 4.701812 4.366147 4.446202 3.489264 2.089350 12 H 1.074671 2.091276 2.741442 3.877062 4.048086 13 H 3.186821 2.132185 1.086020 2.178496 3.393031 14 H 2.586182 2.119150 1.083741 2.178407 3.172685 15 H 4.219462 3.397256 2.176313 1.083909 2.133935 16 H 4.380664 3.186428 2.183552 1.085641 2.123237 6 7 8 9 10 6 C 0.000000 7 H 4.807572 0.000000 8 H 4.030850 2.418910 0.000000 9 H 2.065928 4.162236 2.569985 0.000000 10 H 1.074845 5.301344 4.733043 3.038232 0.000000 11 H 1.073482 5.088160 4.504746 2.404156 1.825168 12 H 4.413323 1.824762 3.041330 4.367688 4.547686 13 H 4.485906 4.095867 2.546234 3.652265 4.736234 14 H 3.832280 3.657980 3.066569 3.793960 3.792168 15 H 2.644480 5.187888 3.936000 3.062237 2.473863 16 H 3.238515 5.213791 3.255547 2.469412 3.594209 11 12 13 14 15 11 H 0.000000 12 H 4.970648 0.000000 13 H 5.387838 3.487459 0.000000 14 H 4.771222 2.381433 1.746702 0.000000 15 H 3.711635 4.225325 2.749658 2.288683 0.000000 16 H 4.125295 4.770777 2.296148 2.958567 1.745717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5014479 2.3061120 1.8369584 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 219.3414879008 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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000090 -0.000077 0.000064 Rot= 1.000000 0.000000 0.000296 -0.000092 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684204126 A.U. after 10 cycles NFock= 10 Conv=0.68D-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=4698836. 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= 4.05D-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= 1.01D-03 9.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 9.91D-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 -0.000301120 0.000006327 0.001005605 2 6 -0.000616085 0.000835472 -0.000021895 3 6 0.000412030 -0.000602247 -0.001613149 4 6 0.000059097 0.000453370 0.001507842 5 6 -0.000227563 -0.000795933 -0.000184465 6 6 0.000624085 0.000616993 -0.000972350 7 1 -0.000062843 0.000152423 0.000096821 8 1 -0.000141653 0.000240789 -0.000155618 9 1 -0.000089308 -0.000206395 -0.000250148 10 1 0.000121458 0.000193832 0.000139576 11 1 -0.000000613 0.000027091 -0.000215494 12 1 0.000077750 -0.000147349 0.000232803 13 1 0.000126260 -0.000315847 -0.000506949 14 1 0.000314743 -0.000273145 0.000244649 15 1 -0.000017266 0.000177809 0.000568047 16 1 -0.000278973 -0.000363192 0.000124724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613149 RMS 0.000497312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 23 Maximum DWI gradient std dev = 0.098202374 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.65156 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.100826 -1.034012 -0.106592 2 6 0 -1.445772 -0.036014 0.447620 3 6 0 -0.761767 1.056909 -0.339369 4 6 0 0.793819 1.130422 -0.124511 5 6 0 1.386833 -0.142730 0.431294 6 6 0 2.124854 -0.996177 -0.244593 7 1 0 -2.580210 -1.795009 0.479330 8 1 0 -1.383013 0.032420 1.520027 9 1 0 1.168965 -0.342127 1.465619 10 1 0 2.367802 -0.843703 -1.280464 11 1 0 2.514829 -1.887147 0.209806 12 1 0 -2.181381 -1.132978 -1.173667 13 1 0 -1.193704 2.017189 -0.072981 14 1 0 -0.960487 0.895845 -1.392525 15 1 0 1.262143 1.368047 -1.072766 16 1 0 1.019086 1.944671 0.557386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 C 2.493835 1.510527 0.000000 4 C 3.614425 2.589146 1.572074 0.000000 5 C 3.639707 2.834661 2.578669 1.510464 0.000000 6 C 4.228102 3.761707 3.543547 2.511672 1.315245 7 H 1.073420 2.093327 3.480005 4.506312 4.297646 8 H 2.073264 1.076419 2.211984 2.940870 2.981286 9 H 3.693519 2.822566 2.990486 2.199466 1.075664 10 H 4.624157 4.264034 3.780501 2.776837 2.093748 11 H 4.704489 4.378311 4.439047 3.489895 2.089120 12 H 1.074678 2.091178 2.739883 3.882722 4.035919 13 H 3.183368 2.133121 1.086126 2.176984 3.402751 14 H 2.584250 2.118961 1.083775 2.177264 3.148788 15 H 4.244165 3.408190 2.175061 1.083965 2.135460 16 H 4.364318 3.163967 2.182597 1.085693 2.123295 6 7 8 9 10 6 C 0.000000 7 H 4.826989 0.000000 8 H 4.059191 2.419881 0.000000 9 H 2.065509 4.140042 2.579892 0.000000 10 H 1.074849 5.337104 4.762243 3.038052 0.000000 11 H 1.073492 5.102994 4.538126 2.403227 1.825184 12 H 4.407443 1.824760 3.041633 4.337753 4.559622 13 H 4.485828 4.093934 2.552022 3.676393 4.725151 14 H 3.796950 3.656233 3.067082 3.773080 3.757139 15 H 2.649471 5.213214 3.937426 3.062152 2.481423 16 H 3.242604 5.190976 3.217680 2.465116 3.601633 11 12 13 14 15 11 H 0.000000 12 H 4.953500 0.000000 13 H 5.392311 3.480024 0.000000 14 H 4.731842 2.377942 1.747283 0.000000 15 H 3.716248 4.257131 2.729861 2.294625 0.000000 16 H 4.128061 4.765654 2.301969 2.970000 1.746129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5198358 2.3000015 1.8357197 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 219.3468090310 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000092 -0.000101 0.000071 Rot= 1.000000 0.000008 0.000293 -0.000092 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684617039 A.U. after 10 cycles NFock= 10 Conv=0.83D-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=4698836. 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= 4.05D-02 4.53D-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 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.82D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 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 -0.000290349 0.000007501 0.001114775 2 6 -0.000701260 0.000957120 -0.000054494 3 6 0.000507606 -0.000714990 -0.001746012 4 6 0.000016887 0.000432983 0.001696115 5 6 -0.000249576 -0.000862675 -0.000205245 6 6 0.000661681 0.000693619 -0.001081131 7 1 -0.000070202 0.000166058 0.000109576 8 1 -0.000163964 0.000270962 -0.000174977 9 1 -0.000096595 -0.000226123 -0.000255519 10 1 0.000130067 0.000214204 0.000132202 11 1 -0.000000190 0.000030361 -0.000238595 12 1 0.000094799 -0.000166450 0.000260022 13 1 0.000134735 -0.000323173 -0.000535947 14 1 0.000334891 -0.000295482 0.000240509 15 1 -0.000012382 0.000188749 0.000590732 16 1 -0.000296149 -0.000372665 0.000147988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746012 RMS 0.000547728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000553 at pt 23 Maximum DWI gradient std dev = 0.086659030 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 13.94221 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103132 -1.033809 -0.096734 2 6 0 -1.451717 -0.027571 0.446895 3 6 0 -0.756384 1.048757 -0.352976 4 6 0 0.792961 1.131662 -0.109168 5 6 0 1.384371 -0.149747 0.429162 6 6 0 2.130621 -0.990393 -0.253647 7 1 0 -2.590981 -1.783250 0.497047 8 1 0 -1.400133 0.060236 1.518588 9 1 0 1.155670 -0.368145 1.457250 10 1 0 2.384717 -0.819727 -1.284001 11 1 0 2.516761 -1.888672 0.189521 12 1 0 -2.172116 -1.151274 -1.162749 13 1 0 -1.195416 2.014203 -0.118315 14 1 0 -0.933593 0.861149 -1.405612 15 1 0 1.275536 1.394889 -1.043477 16 1 0 0.998601 1.931845 0.595293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316202 0.000000 3 C 2.493286 1.510551 0.000000 4 C 3.616183 2.586815 1.570600 0.000000 5 C 3.636043 2.838774 2.575070 1.510488 0.000000 6 C 4.236882 3.775040 3.535929 2.512633 1.315219 7 H 1.073422 2.093524 3.479734 4.507247 4.298414 8 H 2.073742 1.076521 2.212315 2.933804 2.997400 9 H 3.671207 2.816962 2.990063 2.198782 1.075624 10 H 4.647174 4.282726 3.771545 2.778819 2.093917 11 H 4.707031 4.390758 4.431283 3.490432 2.088922 12 H 1.074683 2.091085 2.738643 3.887610 4.023163 13 H 3.180377 2.134009 1.086233 2.175456 3.411409 14 H 2.582993 2.118976 1.083810 2.175990 3.124302 15 H 4.267352 3.417969 2.173775 1.084020 2.136916 16 H 4.346810 3.140923 2.181521 1.085747 2.123545 6 7 8 9 10 6 C 0.000000 7 H 4.846203 0.000000 8 H 4.087891 2.420765 0.000000 9 H 2.065161 4.118483 2.592180 0.000000 10 H 1.074858 5.371972 4.791026 3.037916 0.000000 11 H 1.073503 5.118077 4.572386 2.402437 1.825198 12 H 4.400669 1.824764 3.041921 4.307185 4.570487 13 H 4.484243 4.092300 2.557215 3.699404 4.712466 14 H 3.760935 3.655119 3.067584 3.751288 3.721735 15 H 2.654161 5.236767 3.937598 3.062073 2.488505 16 H 3.246790 5.166883 3.179516 2.461218 3.608907 11 12 13 14 15 11 H 0.000000 12 H 4.935378 0.000000 13 H 5.395132 3.473476 0.000000 14 H 4.691578 2.375451 1.747919 0.000000 15 H 3.720577 4.287595 2.710180 2.301362 0.000000 16 H 4.131079 4.759179 2.308621 2.980501 1.746592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5389041 2.2941584 1.8347958 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 219.3598698803 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= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000094 -0.000121 0.000077 Rot= 1.000000 0.000015 0.000288 -0.000092 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.685068203 A.U. after 10 cycles NFock= 10 Conv=0.91D-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=4698836. 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= 4.05D-02 4.75D-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= 1.02D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-08 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.85D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 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 -0.000287359 0.000014396 0.001205827 2 6 -0.000780958 0.001064210 -0.000095167 3 6 0.000597034 -0.000816723 -0.001838822 4 6 -0.000030179 0.000391973 0.001847314 5 6 -0.000259669 -0.000918785 -0.000221675 6 6 0.000701187 0.000772422 -0.001168533 7 1 -0.000076942 0.000179295 0.000118996 8 1 -0.000183756 0.000296441 -0.000194873 9 1 -0.000100664 -0.000241794 -0.000261843 10 1 0.000136265 0.000232254 0.000128459 11 1 0.000002290 0.000035239 -0.000258680 12 1 0.000108722 -0.000182108 0.000285482 13 1 0.000144591 -0.000329068 -0.000554499 14 1 0.000349015 -0.000311080 0.000237867 15 1 -0.000010366 0.000192748 0.000606395 16 1 -0.000309210 -0.000379419 0.000163753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847314 RMS 0.000589677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000558 at pt 23 Maximum DWI gradient std dev = 0.078297671 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 14.23287 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105298 -1.033551 -0.086837 2 6 0 -1.457870 -0.018863 0.445842 3 6 0 -0.750693 1.040466 -0.366272 4 6 0 0.791788 1.132461 -0.093854 5 6 0 1.382038 -0.156690 0.427039 6 6 0 2.136325 -0.984359 -0.262727 7 1 0 -2.601805 -1.771064 0.514659 8 1 0 -1.417958 0.088791 1.516328 9 1 0 1.142839 -0.394008 1.448482 10 1 0 2.401121 -0.795450 -1.287200 11 1 0 2.518921 -1.889813 0.168781 12 1 0 -2.162225 -1.170090 -1.151295 13 1 0 -1.195786 2.010399 -0.163166 14 1 0 -0.906398 0.826854 -1.417386 15 1 0 1.287966 1.420592 -1.013639 16 1 0 0.977513 1.918312 0.632032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316246 0.000000 3 C 2.492907 1.510564 0.000000 4 C 3.617287 2.584139 1.569052 0.000000 5 C 3.632419 2.843312 2.571199 1.510507 0.000000 6 C 4.245553 3.788468 3.527819 2.513408 1.315204 7 H 1.073426 2.093689 3.479562 4.507462 4.299405 8 H 2.074181 1.076626 2.212489 2.926586 3.014430 9 H 3.649194 2.812420 2.989400 2.198213 1.075585 10 H 4.669622 4.300968 3.761998 2.780444 2.094077 11 H 4.709769 4.403644 4.423030 3.490860 2.088760 12 H 1.074688 2.091001 2.737743 3.891801 4.009977 13 H 3.177840 2.134826 1.086338 2.173944 3.419034 14 H 2.582408 2.119193 1.083843 2.174619 3.099388 15 H 4.289058 3.426621 2.172490 1.084075 2.138275 16 H 4.328278 3.117435 2.180349 1.085802 2.123981 6 7 8 9 10 6 C 0.000000 7 H 4.865502 0.000000 8 H 4.116991 2.421548 0.000000 9 H 2.064889 4.097642 2.606794 0.000000 10 H 1.074871 5.406273 4.819441 3.037826 0.000000 11 H 1.073512 5.133767 4.607577 2.401806 1.825209 12 H 4.393356 1.824775 3.042191 4.276049 4.580715 13 H 4.481233 4.090941 2.561765 3.721256 4.698295 14 H 3.724499 3.654639 3.068079 3.728683 3.686259 15 H 2.658452 5.258582 3.936553 3.062005 2.494953 16 H 3.250990 5.141672 3.141243 2.457794 3.615884 11 12 13 14 15 11 H 0.000000 12 H 4.916679 0.000000 13 H 5.396378 3.467839 0.000000 14 H 4.650701 2.373961 1.748597 0.000000 15 H 3.724533 4.316758 2.690763 2.308846 0.000000 16 H 4.134291 4.751466 2.316041 2.990069 1.747095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5590253 2.2883748 1.8340698 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 219.3786045460 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= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\IRC_Boat.chk" B after Tr= 0.000097 -0.000137 0.000082 Rot= 1.000000 0.000020 0.000283 -0.000091 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.685549536 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=4698802. 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= 4.04D-02 4.99D-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= 1.02D-03 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-05 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-08 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.86D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 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 -0.000290538 0.000025774 0.001276825 2 6 -0.000853700 0.001154227 -0.000141577 3 6 0.000675541 -0.000903069 -0.001890835 4 6 -0.000078612 0.000333372 0.001958096 5 6 -0.000258709 -0.000963966 -0.000233452 6 6 0.000741732 0.000849760 -0.001232811 7 1 -0.000082739 0.000191603 0.000124746 8 1 -0.000200788 0.000316590 -0.000215663 9 1 -0.000101633 -0.000253079 -0.000268324 10 1 0.000140038 0.000247341 0.000127713 11 1 0.000006597 0.000041667 -0.000275310 12 1 0.000119545 -0.000193922 0.000309609 13 1 0.000155247 -0.000333306 -0.000562406 14 1 0.000356553 -0.000319634 0.000236720 15 1 -0.000010991 0.000190016 0.000614783 16 1 -0.000317544 -0.000383374 0.000171886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958096 RMS 0.000622179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000555 at pt 23 Maximum DWI gradient std dev = 0.072696213 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 14.52352 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29070 3 -0.00422 0.58129 4 -0.00884 0.87189 5 -0.01441 1.16247 6 -0.02043 1.45305 7 -0.02657 1.74364 8 -0.03256 2.03422 9 -0.03820 2.32480 10 -0.04334 2.61534 11 -0.04789 2.90579 12 -0.05182 3.19611 13 -0.05519 3.48635 14 -0.05808 3.77666 15 -0.06060 4.06711 16 -0.06280 4.35767 17 -0.06473 4.64828 18 -0.06643 4.93893 19 -0.06792 5.22958 20 -0.06923 5.52024 21 -0.07039 5.81089 22 -0.07141 6.10152 23 -0.07231 6.39214 24 -0.07312 6.68275 25 -0.07384 6.97335 26 -0.07450 7.26397 27 -0.07511 7.55460 28 -0.07567 7.84524 29 -0.07619 8.13590 30 -0.07667 8.42658 31 -0.07712 8.71725 32 -0.07753 9.00792 33 -0.07791 9.29859 34 -0.07825 9.58926 35 -0.07857 9.87993 36 -0.07885 10.17059 37 -0.07910 10.46126 38 -0.07933 10.75193 39 -0.07952 11.04258 40 -0.07969 11.33318 41 -0.07984 11.62353 42 -0.07997 11.91288 43 -0.08010 12.20073 44 -0.08025 12.48968 45 -0.08046 12.77982 46 -0.08072 13.07032 47 -0.08104 13.36093 48 -0.08140 13.65156 49 -0.08182 13.94221 50 -0.08227 14.23287 51 -0.08275 14.52352 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105298 -1.033551 -0.086837 2 6 0 -1.457870 -0.018863 0.445842 3 6 0 -0.750693 1.040466 -0.366272 4 6 0 0.791788 1.132461 -0.093854 5 6 0 1.382038 -0.156690 0.427039 6 6 0 2.136325 -0.984359 -0.262727 7 1 0 -2.601805 -1.771064 0.514659 8 1 0 -1.417958 0.088791 1.516328 9 1 0 1.142839 -0.394008 1.448482 10 1 0 2.401121 -0.795450 -1.287200 11 1 0 2.518921 -1.889813 0.168781 12 1 0 -2.162225 -1.170090 -1.151295 13 1 0 -1.195786 2.010399 -0.163166 14 1 0 -0.906398 0.826854 -1.417386 15 1 0 1.287966 1.420592 -1.013639 16 1 0 0.977513 1.918312 0.632032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316246 0.000000 3 C 2.492907 1.510564 0.000000 4 C 3.617287 2.584139 1.569052 0.000000 5 C 3.632419 2.843312 2.571199 1.510507 0.000000 6 C 4.245553 3.788468 3.527819 2.513408 1.315204 7 H 1.073426 2.093689 3.479562 4.507462 4.299405 8 H 2.074181 1.076626 2.212489 2.926586 3.014430 9 H 3.649194 2.812420 2.989400 2.198213 1.075585 10 H 4.669622 4.300968 3.761998 2.780444 2.094077 11 H 4.709769 4.403644 4.423030 3.490860 2.088760 12 H 1.074688 2.091001 2.737743 3.891801 4.009977 13 H 3.177840 2.134826 1.086338 2.173944 3.419034 14 H 2.582408 2.119193 1.083843 2.174619 3.099388 15 H 4.289058 3.426621 2.172490 1.084075 2.138275 16 H 4.328278 3.117435 2.180349 1.085802 2.123981 6 7 8 9 10 6 C 0.000000 7 H 4.865502 0.000000 8 H 4.116991 2.421548 0.000000 9 H 2.064889 4.097642 2.606794 0.000000 10 H 1.074871 5.406273 4.819441 3.037826 0.000000 11 H 1.073512 5.133767 4.607577 2.401806 1.825209 12 H 4.393356 1.824775 3.042191 4.276049 4.580715 13 H 4.481233 4.090941 2.561765 3.721256 4.698295 14 H 3.724499 3.654639 3.068079 3.728683 3.686259 15 H 2.658452 5.258582 3.936553 3.062005 2.494953 16 H 3.250990 5.141672 3.141243 2.457794 3.615884 11 12 13 14 15 11 H 0.000000 12 H 4.916679 0.000000 13 H 5.396378 3.467839 0.000000 14 H 4.650701 2.373961 1.748597 0.000000 15 H 3.724533 4.316758 2.690763 2.308846 0.000000 16 H 4.134291 4.751466 2.316041 2.990069 1.747095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5590253 2.2883748 1.8340698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17084 -11.16902 -11.16876 -11.16841 -11.15519 Alpha occ. eigenvalues -- -11.15318 -1.09631 -1.04737 -0.97441 -0.86666 Alpha occ. eigenvalues -- -0.77308 -0.73476 -0.65900 -0.62524 -0.60716 Alpha occ. eigenvalues -- -0.58490 -0.55981 -0.52406 -0.49484 -0.48084 Alpha occ. eigenvalues -- -0.45775 -0.35928 -0.35727 Alpha virt. eigenvalues -- 0.18194 0.20581 0.27586 0.28218 0.31239 Alpha virt. eigenvalues -- 0.31784 0.32871 0.33813 0.35935 0.37726 Alpha virt. eigenvalues -- 0.40435 0.42182 0.45543 0.47397 0.56455 Alpha virt. eigenvalues -- 0.59481 0.62176 0.84074 0.92921 0.93387 Alpha virt. eigenvalues -- 0.95449 0.96955 1.01473 1.02676 1.05632 Alpha virt. eigenvalues -- 1.09071 1.09817 1.10774 1.12281 1.13381 Alpha virt. eigenvalues -- 1.19104 1.19849 1.28183 1.30696 1.34293 Alpha virt. eigenvalues -- 1.34736 1.36049 1.38067 1.40525 1.41581 Alpha virt. eigenvalues -- 1.42783 1.45828 1.60042 1.65949 1.71734 Alpha virt. eigenvalues -- 1.75898 1.83034 1.96403 2.18363 2.25327 Alpha virt. eigenvalues -- 2.60087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185941 0.548249 -0.082067 0.000734 0.000792 -0.000200 2 C 0.548249 5.277475 0.274308 -0.070226 -0.014628 -0.000487 3 C -0.082067 0.274308 5.439803 0.230349 -0.074768 0.001572 4 C 0.000734 -0.070226 0.230349 5.451720 0.270584 -0.078484 5 C 0.000792 -0.014628 -0.074768 0.270584 5.266783 0.546789 6 C -0.000200 -0.000487 0.001572 -0.078484 0.546789 5.192271 7 H 0.395501 -0.051098 0.002736 -0.000072 0.000028 0.000007 8 H -0.040357 0.398700 -0.039574 0.000520 -0.000289 -0.000011 9 H 0.000072 0.001295 -0.000269 -0.040976 0.400208 -0.041873 10 H -0.000008 0.000019 0.000004 -0.001769 -0.054961 0.399853 11 H 0.000004 0.000006 -0.000068 0.002577 -0.051178 0.396729 12 H 0.400357 -0.055028 -0.001937 0.000028 0.000033 -0.000005 13 H 0.000912 -0.049119 0.385044 -0.045100 0.003627 -0.000038 14 H 0.001365 -0.053000 0.394003 -0.040693 0.001866 0.000341 15 H -0.000052 0.003159 -0.038501 0.392565 -0.048288 0.000736 16 H -0.000021 0.001673 -0.045716 0.387954 -0.049408 0.001726 7 8 9 10 11 12 1 C 0.395501 -0.040357 0.000072 -0.000008 0.000004 0.400357 2 C -0.051098 0.398700 0.001295 0.000019 0.000006 -0.055028 3 C 0.002736 -0.039574 -0.000269 0.000004 -0.000068 -0.001937 4 C -0.000072 0.000520 -0.040976 -0.001769 0.002577 0.000028 5 C 0.000028 -0.000289 0.400208 -0.054961 -0.051178 0.000033 6 C 0.000007 -0.000011 -0.041873 0.399853 0.396729 -0.000005 7 H 0.468469 -0.001970 0.000000 0.000000 0.000000 -0.021719 8 H -0.001970 0.460538 0.000616 0.000001 -0.000001 0.002288 9 H 0.000000 0.000616 0.459525 0.002360 -0.002231 0.000002 10 H 0.000000 0.000001 0.002360 0.473099 -0.021889 0.000000 11 H 0.000000 -0.000001 -0.002231 -0.021889 0.467477 0.000000 12 H -0.021719 0.002288 0.000002 0.000000 0.000000 0.468600 13 H -0.000066 -0.000443 -0.000008 -0.000001 0.000000 0.000082 14 H 0.000087 0.002256 -0.000003 0.000007 0.000000 0.002567 15 H 0.000001 -0.000014 0.002194 0.002146 0.000038 -0.000003 16 H 0.000001 0.000359 -0.001149 0.000038 -0.000064 0.000000 13 14 15 16 1 C 0.000912 0.001365 -0.000052 -0.000021 2 C -0.049119 -0.053000 0.003159 0.001673 3 C 0.385044 0.394003 -0.038501 -0.045716 4 C -0.045100 -0.040693 0.392565 0.387954 5 C 0.003627 0.001866 -0.048288 -0.049408 6 C -0.000038 0.000341 0.000736 0.001726 7 H -0.000066 0.000087 0.000001 0.000001 8 H -0.000443 0.002256 -0.000014 0.000359 9 H -0.000008 -0.000003 0.002194 -0.001149 10 H -0.000001 0.000007 0.002146 0.000038 11 H 0.000000 0.000000 0.000038 -0.000064 12 H 0.000082 0.002567 -0.000003 0.000000 13 H 0.508999 -0.023542 0.000871 -0.003163 14 H -0.023542 0.495780 -0.004019 0.002601 15 H 0.000871 -0.004019 0.490114 -0.023845 16 H -0.003163 0.002601 -0.023845 0.511122 Mulliken charges: 1 1 C -0.411223 2 C -0.211298 3 C -0.444918 4 C -0.459712 5 C -0.197190 6 C -0.418926 7 H 0.208094 8 H 0.217382 9 H 0.220237 10 H 0.201101 11 H 0.208601 12 H 0.204735 13 H 0.221943 14 H 0.220385 15 H 0.222899 16 H 0.217891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001605 2 C 0.006084 3 C -0.002590 4 C -0.018922 5 C 0.023046 6 C -0.009224 APT charges: 1 1 C -0.900868 2 C -0.482984 3 C -0.909241 4 C -0.990428 5 C -0.430255 6 C -0.908473 7 H 0.594586 8 H 0.420015 9 H 0.387345 10 H 0.438295 11 H 0.571935 12 H 0.400060 13 H 0.498476 14 H 0.392613 15 H 0.454623 16 H 0.464302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093778 2 C -0.062970 3 C -0.018152 4 C -0.071503 5 C -0.042910 6 C 0.101757 Electronic spatial extent (au): = 721.0377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0660 Y= 0.3342 Z= 0.0531 Tot= 0.3447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8126 YY= -38.1384 ZZ= -36.4909 XY= 0.1768 XZ= -0.7745 YZ= -0.2076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9986 YY= 0.6755 ZZ= 2.3231 XY= 0.1768 XZ= -0.7745 YZ= -0.2076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1854 YYY= 0.0573 ZZZ= 0.7893 XYY= -0.2397 XXY= -7.4130 XXZ= -2.7179 XZZ= -0.3591 YZZ= -0.6937 YYZ= 1.6376 XYZ= -0.4755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.0650 YYYY= -257.8468 ZZZZ= -95.3483 XXXY= 1.0657 XXXZ= -2.1841 YYYX= -3.2397 YYYZ= 4.6653 ZZZX= 4.3876 ZZZY= 5.8044 XXYY= -134.1476 XXZZ= -116.0090 YYZZ= -60.1843 XXYZ= 0.5538 YYXZ= 2.3575 ZZXY= 1.5754 N-N= 2.193786045460D+02 E-N=-9.770190112284D+02 KE= 2.312670204084D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.001 0.626 52.206 -3.697 6.252 48.769 This type of calculation cannot be archived. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 6 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 10:15:41 2015.