Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5780. 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 21-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ---------------- Chair_initialIRC ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41266 0.00005 -0.27735 H -1.80355 -0.00018 -1.27971 C -0.9768 -1.20609 0.25693 H -1.30107 -2.12569 -0.19797 H -0.82189 -1.27788 1.31751 C -0.97666 1.20638 0.25643 H -0.82211 1.27871 1.31702 H -1.30065 2.12578 -0.19909 C 1.41253 -0.00025 0.27742 H 1.8025 -0.00056 1.28015 C 0.97664 -1.2063 -0.25701 H 1.30034 -2.12599 0.19812 H 0.82211 -1.27799 -1.31764 C 0.97705 1.20618 -0.25651 H 0.82287 1.27852 -1.31714 H 1.30091 2.12549 0.19926 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 = All updating 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 -1.412662 0.000053 -0.277354 2 1 0 -1.803547 -0.000178 -1.279710 3 6 0 -0.976798 -1.206089 0.256928 4 1 0 -1.301071 -2.125693 -0.197968 5 1 0 -0.821892 -1.277881 1.317509 6 6 0 -0.976662 1.206380 0.256432 7 1 0 -0.822111 1.278710 1.317022 8 1 0 -1.300649 2.125776 -0.199088 9 6 0 1.412528 -0.000254 0.277425 10 1 0 1.802495 -0.000560 1.280147 11 6 0 0.976639 -1.206300 -0.257008 12 1 0 1.300340 -2.125988 0.198116 13 1 0 0.822107 -1.277987 -1.317636 14 6 0 0.977047 1.206176 -0.256508 15 1 0 0.822870 1.278518 -1.317141 16 1 0 1.300906 2.125488 0.199258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389321 2.121082 0.000000 4 H 2.130152 2.437306 1.075990 0.000000 5 H 2.127371 3.056422 1.074235 1.801408 0.000000 6 C 1.389334 2.121144 2.412470 3.378525 2.705807 7 H 2.127381 3.056434 2.705911 3.756935 2.556591 8 H 2.130110 2.437279 3.378484 4.251468 3.756880 9 C 2.879145 3.573207 2.676442 3.479528 2.776102 10 H 3.572540 4.422263 3.197616 4.041428 2.918964 11 C 2.676651 3.198451 2.019913 2.456977 2.391431 12 H 3.479439 4.041924 2.456629 2.631392 2.544837 13 H 2.776646 2.920324 2.391752 2.545613 3.105917 14 C 2.676915 3.199052 3.146450 4.036657 3.447354 15 H 2.777270 2.921392 3.448154 4.165612 4.022660 16 H 3.479667 4.042701 4.036170 5.000061 4.164094 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075989 1.801418 0.000000 9 C 2.676684 2.776711 3.479712 0.000000 10 H 3.198189 2.920009 4.042146 1.075884 0.000000 11 C 3.146432 3.447949 4.036351 1.389304 2.121012 12 H 4.036436 4.165179 5.000041 2.130169 2.437292 13 H 3.447512 4.022633 4.164474 2.127303 3.056380 14 C 2.019922 2.391281 2.457003 1.389316 2.121058 15 H 2.391579 3.105604 2.545039 2.127344 3.056405 16 H 2.456694 2.544333 2.631875 2.130106 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074222 1.801476 0.000000 14 C 2.412476 3.378537 2.705746 0.000000 15 H 2.705891 3.756945 2.556505 1.074219 0.000000 16 H 3.378482 4.251476 3.756841 1.075984 1.801483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904879 4.0348556 2.4719157 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696524796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321880 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.86D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 302 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50786 -0.50748 -0.50299 Alpha occ. eigenvalues -- -0.47909 -0.33723 -0.28107 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34111 0.37752 0.38018 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41872 0.53011 0.53982 Alpha virt. eigenvalues -- 0.57304 0.57357 0.87993 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98262 1.06946 1.07134 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12101 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29561 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38367 1.40641 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45964 1.48842 1.61252 1.62736 1.67691 Alpha virt. eigenvalues -- 1.77689 1.95874 2.00082 2.28260 2.30808 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303493 0.407688 0.438451 -0.044469 -0.049700 0.438467 2 H 0.407688 0.468924 -0.042443 -0.002381 0.002277 -0.042431 3 C 0.438451 -0.042443 5.373498 0.387646 0.397048 -0.112807 4 H -0.044469 -0.002381 0.387646 0.471725 -0.024080 0.003386 5 H -0.049700 0.002277 0.397048 -0.024080 0.474446 0.000552 6 C 0.438467 -0.042431 -0.112807 0.003386 0.000552 5.373454 7 H -0.049698 0.002276 0.000551 -0.000042 0.001855 0.397050 8 H -0.044480 -0.002382 0.003387 -0.000062 -0.000042 0.387648 9 C -0.052684 0.000011 -0.055888 0.001084 -0.006396 -0.055856 10 H 0.000012 0.000004 0.000217 -0.000017 0.000404 0.000220 11 C -0.055849 0.000216 0.093274 -0.010557 -0.021063 -0.018455 12 H 0.001083 -0.000017 -0.010578 -0.000292 -0.000567 0.000187 13 H -0.006379 0.000402 -0.021029 -0.000566 0.000964 0.000462 14 C -0.055813 0.000220 -0.018454 0.000187 0.000462 0.093261 15 H -0.006372 0.000400 0.000461 -0.000011 -0.000005 -0.021036 16 H 0.001083 -0.000017 0.000187 0.000000 -0.000011 -0.010574 7 8 9 10 11 12 1 C -0.049698 -0.044480 -0.052684 0.000012 -0.055849 0.001083 2 H 0.002276 -0.002382 0.000011 0.000004 0.000216 -0.000017 3 C 0.000551 0.003387 -0.055888 0.000217 0.093274 -0.010578 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010557 -0.000292 5 H 0.001855 -0.000042 -0.006396 0.000404 -0.021063 -0.000567 6 C 0.397050 0.387648 -0.055856 0.000220 -0.018455 0.000187 7 H 0.474438 -0.024082 -0.006389 0.000402 0.000461 -0.000011 8 H -0.024082 0.471754 0.001084 -0.000017 0.000187 0.000000 9 C -0.006389 0.001084 5.303561 0.407686 0.438456 -0.044469 10 H 0.000402 -0.000017 0.407686 0.468988 -0.042460 -0.002381 11 C 0.000461 0.000187 0.438456 -0.042460 5.373502 0.387648 12 H -0.000011 0.000000 -0.044469 -0.002381 0.387648 0.471702 13 H -0.000005 -0.000011 -0.049705 0.002278 0.397036 -0.024068 14 C -0.021068 -0.010554 0.438472 -0.042450 -0.112811 0.003386 15 H 0.000964 -0.000568 -0.049697 0.002277 0.000549 -0.000042 16 H -0.000569 -0.000291 -0.044483 -0.002382 0.003387 -0.000062 13 14 15 16 1 C -0.006379 -0.055813 -0.006372 0.001083 2 H 0.000402 0.000220 0.000400 -0.000017 3 C -0.021029 -0.018454 0.000461 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000462 0.093261 -0.021036 -0.010574 7 H -0.000005 -0.021068 0.000964 -0.000569 8 H -0.000011 -0.010554 -0.000568 -0.000291 9 C -0.049705 0.438472 -0.049697 -0.044483 10 H 0.002278 -0.042450 0.002277 -0.002382 11 C 0.397036 -0.112811 0.000549 0.003387 12 H -0.024068 0.003386 -0.000042 -0.000062 13 H 0.474402 0.000550 0.001856 -0.000042 14 C 0.000550 5.373450 0.397037 0.387651 15 H 0.001856 0.397037 0.474392 -0.024070 16 H -0.000042 0.387651 -0.024070 0.471735 Mulliken charges: 1 1 C -0.224835 2 H 0.207251 3 C -0.433521 4 H 0.218448 5 H 0.223857 6 C -0.433528 7 H 0.223865 8 H 0.218428 9 C -0.224789 10 H 0.207217 11 C -0.433522 12 H 0.218479 13 H 0.223855 14 C -0.433526 15 H 0.223864 16 H 0.218457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017584 3 C 0.008784 6 C 0.008765 9 C -0.017572 11 C 0.008812 14 C 0.008795 APT charges: 1 1 C -0.373067 2 H 0.466904 3 C -0.980249 4 H 0.532055 5 H 0.401306 6 C -0.980355 7 H 0.401391 8 H 0.531986 9 C -0.372738 10 H 0.466614 11 C -0.980199 12 H 0.531994 13 H 0.401321 14 C -0.980306 15 H 0.401414 16 H 0.531927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093837 3 C -0.046887 6 C -0.046977 9 C 0.093876 11 C -0.046884 14 C -0.046964 Electronic spatial extent (au): = 569.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3875 YY= -35.6393 ZZ= -36.8775 XY= 0.0010 XZ= 2.0260 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4194 YY= 3.3288 ZZ= 2.0907 XY= 0.0010 XZ= 2.0260 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0104 YYY= -0.0037 ZZZ= 0.0002 XYY= -0.0004 XXY= -0.0020 XXZ= -0.0061 XZZ= 0.0021 YZZ= 0.0016 YYZ= 0.0017 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6198 YYYY= -308.2396 ZZZZ= -86.4895 XXXY= 0.0073 XXXZ= 13.2071 YYYX= 0.0022 YYYZ= -0.0017 ZZZX= 2.6616 ZZZY= -0.0004 XXYY= -111.4666 XXZZ= -73.4691 YYZZ= -68.8285 XXYZ= -0.0004 YYXZ= 4.0315 ZZXY= 0.0003 N-N= 2.317696524796D+02 E-N=-1.001879517200D+03 KE= 2.312271179059D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.902 0.001 69.177 7.408 -0.001 45.879 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188668 0.000004572 -0.000093269 2 1 -0.000089160 0.000004659 0.000040930 3 6 -0.000042311 0.000021158 0.000070345 4 1 0.000025846 -0.000007075 -0.000016842 5 1 -0.000057130 0.000008612 0.000017765 6 6 -0.000044585 -0.000031097 0.000076656 7 1 -0.000058823 -0.000010218 0.000022823 8 1 0.000025990 0.000011674 -0.000009339 9 6 -0.000182457 0.000003327 0.000125120 10 1 0.000115321 0.000003434 -0.000051090 11 6 0.000020373 0.000025339 -0.000061720 12 1 -0.000008611 -0.000005598 0.000004583 13 1 0.000046362 -0.000004584 -0.000026505 14 6 0.000021571 -0.000035233 -0.000067373 15 1 0.000051169 -0.000001224 -0.000029340 16 1 -0.000012225 0.000012253 -0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188668 RMS 0.000058166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412669 0.006996 -0.277350 2 1 0 -1.803547 0.002704 -1.279708 3 6 0 -0.954028 -1.209573 0.253711 4 1 0 -1.301183 -2.124573 -0.195764 5 1 0 -0.832418 -1.280260 1.320336 6 6 0 -0.999449 1.202902 0.259652 7 1 0 -0.811574 1.276324 1.314205 8 1 0 -1.300564 2.126894 -0.201276 9 6 0 1.412523 0.006690 0.277434 10 1 0 1.802483 0.002328 1.280158 11 6 0 0.953855 -1.209781 -0.253781 12 1 0 1.300465 -2.124870 0.195922 13 1 0 0.832605 -1.280373 -1.320437 14 6 0 0.999819 1.202691 -0.259713 15 1 0 0.812332 1.276130 -1.314324 16 1 0 1.300784 2.126605 0.201460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.404428 2.131355 0.000000 4 H 2.136041 2.439798 1.076926 0.000000 5 H 2.132210 3.057665 1.075860 1.797544 0.000000 6 C 1.374523 2.111085 2.412910 3.372023 2.705373 7 H 2.122630 3.055243 2.706405 3.753109 2.556677 8 H 2.124222 2.434788 3.385131 4.251471 3.760739 9 C 2.879148 3.573207 2.660906 3.482872 2.789918 10 H 3.572542 4.422258 3.181297 4.041633 2.930760 11 C 2.661115 3.182124 1.974225 2.434215 2.381928 12 H 3.482805 4.042146 2.433895 2.630967 2.554772 13 H 2.790448 2.932105 2.382228 2.555506 3.121856 14 C 2.692600 3.215466 3.146449 4.045910 3.466799 15 H 2.763448 2.909576 3.428919 4.157271 4.022657 16 H 3.476323 4.042485 4.027032 5.000053 4.172429 6 7 8 9 10 6 C 0.000000 7 H 1.073672 0.000000 8 H 1.075586 1.805343 0.000000 9 C 2.692368 2.762874 3.476387 0.000000 10 H 3.214597 2.908181 4.041946 1.075892 0.000000 11 C 3.146434 3.428708 4.027227 1.404410 2.131278 12 H 4.045705 4.156848 5.000061 2.136059 2.439787 13 H 3.466952 4.022607 4.172817 2.132142 3.057627 14 C 2.065626 2.400789 2.479784 1.374507 2.111005 15 H 2.401106 3.089698 2.535153 2.122593 3.055210 16 H 2.479452 2.534410 2.632338 2.124217 2.434716 11 12 13 14 15 11 C 0.000000 12 H 1.076921 0.000000 13 H 1.075845 1.797613 0.000000 14 C 2.412917 3.372040 2.705310 0.000000 15 H 2.706388 3.753122 2.556591 1.073662 0.000000 16 H 3.385125 4.251478 3.760699 1.075582 1.805407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904017 4.0340189 2.4715848 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7685434237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000013 0.000018 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548267 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129403 0.003559382 -0.000446917 2 1 -0.000138822 0.000138061 0.000055579 3 6 0.012639982 -0.002319229 -0.001475709 4 1 0.000030128 0.000186793 0.000150484 5 1 -0.000455736 -0.000057987 -0.000233936 6 6 -0.012601541 -0.001255501 0.002267308 7 1 0.000434231 -0.000170070 -0.000475861 8 1 -0.000032894 -0.000078393 -0.000021139 9 6 -0.000122774 0.003558482 0.000478564 10 1 0.000164938 0.000137145 -0.000065658 11 6 -0.012662120 -0.002313406 0.001483716 12 1 -0.000011720 0.000188495 -0.000163017 13 1 0.000444179 -0.000071457 0.000225363 14 6 0.012578723 -0.001262983 -0.002256131 15 1 -0.000441451 -0.000161150 0.000468364 16 1 0.000045474 -0.000078180 0.000008989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012662120 RMS 0.003799829 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 = 0.000006216 at pt 1 Maximum DWI gradient std dev = 0.061041105 at pt 1 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # 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 -1.412463 0.013658 -0.277811 2 1 0 -1.805772 0.005478 -1.279153 3 6 0 -0.931233 -1.213346 0.250428 4 1 0 -1.301480 -2.123354 -0.193311 5 1 0 -0.841479 -1.282285 1.321973 6 6 0 -1.022318 1.200000 0.263044 7 1 0 -0.800916 1.273557 1.310658 8 1 0 -1.302204 2.127911 -0.202604 9 6 0 1.412347 0.013351 0.277894 10 1 0 1.805212 0.005094 1.279414 11 6 0 0.931025 -1.213547 -0.250485 12 1 0 1.301007 -2.123639 0.193329 13 1 0 0.841441 -1.282446 -1.322033 14 6 0 1.022651 1.199775 -0.263084 15 1 0 0.801504 1.273364 -1.310761 16 1 0 1.302577 2.127620 0.202649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.419915 2.142422 0.000000 4 H 2.141560 2.442395 1.078008 0.000000 5 H 2.136540 3.058440 1.077505 1.793065 0.000000 6 C 1.360935 2.102155 2.415097 3.366136 2.704768 7 H 2.117680 3.053667 2.706613 3.748532 2.556189 8 H 2.118461 2.432542 3.392176 4.251275 3.763780 9 C 2.878951 3.575018 2.645356 3.486029 2.801519 10 H 3.574696 4.425548 3.167260 4.043605 2.943489 11 C 2.645509 3.167687 1.928451 2.411451 2.370469 12 H 3.486105 4.043937 2.411388 2.631051 2.563583 13 H 2.801851 2.944202 2.370609 2.563835 3.134165 14 C 2.708666 3.233994 3.147144 4.055815 3.485400 15 H 2.748726 2.899384 3.409313 4.148365 4.020202 16 H 3.474352 4.044881 4.019235 5.000868 4.180589 6 7 8 9 10 6 C 0.000000 7 H 1.073277 0.000000 8 H 1.075260 1.808638 0.000000 9 C 2.708496 2.748319 3.474339 0.000000 10 H 3.233532 2.898599 4.044596 1.075850 0.000000 11 C 3.147136 3.409175 4.019321 1.419906 2.142400 12 H 4.055770 4.148186 5.000914 2.141559 2.442397 13 H 3.485485 4.020143 4.180774 2.136538 3.058454 14 C 2.111566 2.409877 2.504005 1.360927 2.102134 15 H 2.410098 3.072391 2.526628 2.117684 3.053677 16 H 2.503850 2.526220 2.636116 2.118454 2.432527 11 12 13 14 15 11 C 0.000000 12 H 1.078019 0.000000 13 H 1.077492 1.793079 0.000000 14 C 2.415093 3.366137 2.704742 0.000000 15 H 2.706600 3.748522 2.556147 1.073288 0.000000 16 H 3.392164 4.251270 3.763756 1.075250 1.808656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885714 4.0313567 2.4699239 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7506525170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000010 0.000008 -0.000008 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623964579 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065311 0.005373534 -0.000911251 2 1 -0.000165137 0.000220571 0.000041990 3 6 0.022886750 -0.004023564 -0.003091394 4 1 0.000122722 0.000392500 0.000293431 5 1 -0.000509255 -0.000101737 -0.000550880 6 6 -0.022666498 -0.001422086 0.004365103 7 1 0.000783321 -0.000296040 -0.000998048 8 1 -0.000350370 -0.000144923 0.000065605 9 6 0.000082905 0.005375180 0.000902911 10 1 0.000174642 0.000219490 -0.000046860 11 6 -0.022891947 -0.004021510 0.003111384 12 1 -0.000125036 0.000399344 -0.000298497 13 1 0.000503620 -0.000100525 0.000543215 14 6 0.022651612 -0.001433446 -0.004366483 15 1 -0.000787163 -0.000296684 0.001005231 16 1 0.000355147 -0.000140105 -0.000065458 ------------------------------------------------------------------- Cartesian Forces: Max 0.022891947 RMS 0.006821312 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 = 0.000022621 at pt 49 Maximum DWI gradient std dev = 0.047965592 at pt 27 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # 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 -1.412401 0.019290 -0.278571 2 1 0 -1.808337 0.007669 -1.278781 3 6 0 -0.908147 -1.217120 0.246788 4 1 0 -1.300434 -2.121873 -0.190964 5 1 0 -0.846627 -1.283950 1.321524 6 6 0 -1.045288 1.198136 0.266745 7 1 0 -0.790601 1.270797 1.306147 8 1 0 -1.307953 2.128687 -0.202438 9 6 0 1.412301 0.018986 0.278646 10 1 0 1.807865 0.007281 1.279006 11 6 0 0.907931 -1.217312 -0.246837 12 1 0 1.299949 -2.122150 0.190966 13 1 0 0.846549 -1.284094 -1.321587 14 6 0 1.045612 1.197905 -0.266780 15 1 0 0.791147 1.270602 -1.306236 16 1 0 1.308356 2.128403 0.202466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.434916 2.153558 0.000000 4 H 2.145878 2.444639 1.078931 0.000000 5 H 2.139822 3.058554 1.078568 1.787645 0.000000 6 C 1.349748 2.094782 2.419229 3.361110 2.704215 7 H 2.112873 3.051743 2.706619 3.743191 2.555408 8 H 2.113353 2.430559 3.399422 4.250582 3.765816 9 C 2.879137 3.577460 2.629344 3.487512 2.808556 10 H 3.577191 4.429356 3.152991 4.044209 2.952187 11 C 2.629473 3.153347 1.881969 2.387096 2.354287 12 H 3.487559 4.044469 2.387024 2.628281 2.566812 13 H 2.808834 2.952780 2.354410 2.567045 3.138929 14 C 2.726004 3.253588 3.148535 4.065785 3.501840 15 H 2.734502 2.890169 3.389431 4.138530 4.014120 16 H 3.475956 4.050356 4.013399 5.002541 4.188125 6 7 8 9 10 6 C 0.000000 7 H 1.072614 0.000000 8 H 1.074733 1.810927 0.000000 9 C 2.725854 2.734148 3.475927 0.000000 10 H 3.253196 2.889504 4.050106 1.075791 0.000000 11 C 3.148527 3.389315 4.013455 1.434905 2.153534 12 H 4.065732 4.138371 5.002553 2.145873 2.444644 13 H 3.501902 4.014064 4.188251 2.139821 3.058571 14 C 2.157896 2.418903 2.531751 1.349742 2.094772 15 H 2.419094 3.053927 2.522083 2.112872 3.051748 16 H 2.531633 2.521749 2.647456 2.113350 2.430556 11 12 13 14 15 11 C 0.000000 12 H 1.078926 0.000000 13 H 1.078570 1.787659 0.000000 14 C 2.419221 3.361099 2.704175 0.000000 15 H 2.706599 3.743161 2.555343 1.072615 0.000000 16 H 3.399415 4.250576 3.765785 1.074734 1.810941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848429 4.0272306 2.4669151 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7235276843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628958741 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067366 0.005667968 -0.001319488 2 1 -0.000310926 0.000210556 0.000060776 3 6 0.029318798 -0.004577614 -0.004669197 4 1 0.000329342 0.000410640 0.000309895 5 1 -0.000334696 -0.000129702 -0.000512114 6 6 -0.029170820 -0.001269239 0.005824633 7 1 0.000848374 -0.000317257 -0.001144610 8 1 -0.000909536 0.000003952 0.000152952 9 6 -0.000050784 0.005668465 0.001311712 10 1 0.000318555 0.000210950 -0.000064252 11 6 -0.029330778 -0.004566503 0.004671165 12 1 -0.000325711 0.000408249 -0.000310337 13 1 0.000330034 -0.000129236 0.000515491 14 6 0.029162922 -0.001275951 -0.005816433 15 1 -0.000852427 -0.000317697 0.001144784 16 1 0.000910288 0.000002417 -0.000154977 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330778 RMS 0.008724059 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 = 0.000038711 at pt 36 Maximum DWI gradient std dev = 0.035442469 at pt 28 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 -1.412256 0.023767 -0.279575 2 1 0 -1.811802 0.009089 -1.278250 3 6 0 -0.885050 -1.220514 0.242814 4 1 0 -1.297122 -2.120301 -0.189052 5 1 0 -0.848638 -1.285236 1.319886 6 6 0 -1.068442 1.197050 0.270813 7 1 0 -0.782153 1.268374 1.301370 8 1 0 -1.318244 2.129465 -0.200815 9 6 0 1.412168 0.023463 0.279644 10 1 0 1.811398 0.008705 1.278447 11 6 0 0.884825 -1.220700 -0.242859 12 1 0 1.296666 -2.120579 0.189041 13 1 0 0.848514 -1.285377 -1.319935 14 6 0 1.068760 1.196812 -0.270842 15 1 0 0.782667 1.268176 -1.301455 16 1 0 1.318655 2.129178 0.200833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075735 0.000000 3 C 1.448818 2.164354 0.000000 4 H 2.149065 2.446538 1.079782 0.000000 5 H 2.142295 3.058312 1.079629 1.781956 0.000000 6 C 1.340793 2.088882 2.424672 3.356872 2.703814 7 H 2.108427 3.049658 2.706602 3.737603 2.554543 8 H 2.109266 2.429086 3.406879 4.249835 3.767392 9 C 2.879252 3.580674 2.612670 3.486496 2.811768 10 H 3.580447 4.434442 3.139163 4.043404 2.958342 11 C 2.612782 3.139461 1.835302 2.360736 2.334787 12 H 3.486557 4.043638 2.360697 2.621201 2.564944 13 H 2.811990 2.958828 2.334873 2.565102 3.138308 14 C 2.744367 3.274629 3.150346 4.075209 3.516730 15 H 2.722219 2.883939 3.370404 4.128527 4.006556 16 H 3.481583 4.059831 4.009803 5.005235 4.196148 6 7 8 9 10 6 C 0.000000 7 H 1.071960 0.000000 8 H 1.074352 1.812576 0.000000 9 C 2.744232 2.721906 3.481556 0.000000 10 H 3.274289 2.883366 4.059618 1.075737 0.000000 11 C 3.150338 3.370305 4.009849 1.448807 2.164335 12 H 4.075179 4.128410 5.005259 2.149062 2.446549 13 H 3.516766 4.006490 4.196238 2.142293 3.058330 14 C 2.204773 2.429578 2.563695 1.340788 2.088877 15 H 2.429751 3.036998 2.523302 2.108425 3.049664 16 H 2.563590 2.523006 2.667314 2.109263 2.429085 11 12 13 14 15 11 C 0.000000 12 H 1.079784 0.000000 13 H 1.079626 1.781968 0.000000 14 C 2.424661 3.356861 2.703769 0.000000 15 H 2.706578 3.737571 2.554468 1.071963 0.000000 16 H 3.406869 4.249830 3.767353 1.074351 1.812589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803402 4.0210316 2.4628172 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6882096640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634828343 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276502 0.004814572 -0.001689787 2 1 -0.000455578 0.000116188 0.000084669 3 6 0.031946801 -0.004307838 -0.005661960 4 1 0.000591471 0.000347467 0.000247088 5 1 0.000025805 -0.000116300 -0.000540124 6 6 -0.032344576 -0.000706886 0.006696014 7 1 0.000702285 -0.000263765 -0.001105055 8 1 -0.001616835 0.000114981 0.000311501 9 6 -0.000260606 0.004815761 0.001681656 10 1 0.000461436 0.000116255 -0.000087664 11 6 -0.031955554 -0.004299248 0.005669805 12 1 -0.000591467 0.000348765 -0.000248847 13 1 -0.000029234 -0.000115575 0.000539488 14 6 0.032337221 -0.000714714 -0.006690642 15 1 -0.000705040 -0.000264035 0.001106427 16 1 0.001617370 0.000114373 -0.000312568 ------------------------------------------------------------------- Cartesian Forces: Max 0.032344576 RMS 0.009562126 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 = 0.000039750 at pt 47 Maximum DWI gradient std dev = 0.028494172 at pt 38 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25705 # 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 -1.411982 0.027079 -0.280796 2 1 0 -1.816261 0.009506 -1.277486 3 6 0 -0.862298 -1.223393 0.238565 4 1 0 -1.291396 -2.118825 -0.187691 5 1 0 -0.847242 -1.286140 1.317141 6 6 0 -1.091841 1.196632 0.275217 7 1 0 -0.776031 1.266498 1.296676 8 1 0 -1.334129 2.130163 -0.197464 9 6 0 1.411905 0.026775 0.280860 10 1 0 1.815904 0.009124 1.277664 11 6 0 0.862067 -1.223573 -0.238607 12 1 0 1.290939 -2.119100 0.187671 13 1 0 0.847094 -1.286274 -1.317186 14 6 0 1.092154 1.196388 -0.275243 15 1 0 0.776525 1.266297 -1.296758 16 1 0 1.334543 2.129875 0.197476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075705 0.000000 3 C 1.461358 2.174511 0.000000 4 H 2.151305 2.448047 1.080563 0.000000 5 H 2.144033 3.057742 1.080504 1.776275 0.000000 6 C 1.333977 2.084451 2.431163 3.353559 2.703625 7 H 2.104522 3.047690 2.706769 3.732205 2.553713 8 H 2.106175 2.428185 3.414541 4.249215 3.768583 9 C 2.879201 3.584662 2.595517 3.482955 2.810938 10 H 3.584462 4.440880 3.125954 4.041131 2.961691 11 C 2.595613 3.126211 1.789169 2.332696 2.312142 12 H 3.483005 4.041329 2.332661 2.609473 2.557605 13 H 2.811125 2.962108 2.312215 2.557741 3.132164 14 C 2.763696 3.297281 3.152653 4.084068 3.529857 15 H 2.712453 2.881394 3.352837 4.118905 3.998002 16 H 3.491976 4.074192 4.009015 5.009527 4.205115 6 7 8 9 10 6 C 0.000000 7 H 1.071445 0.000000 8 H 1.074064 1.813794 0.000000 9 C 2.763574 2.712169 3.491953 0.000000 10 H 3.296977 2.880881 4.074005 1.075707 0.000000 11 C 3.152643 3.352746 4.009054 1.461348 2.174494 12 H 4.084040 4.118802 5.009546 2.151302 2.448063 13 H 3.529878 3.997932 4.205182 2.144030 3.057760 14 C 2.252298 2.442532 2.600930 1.333973 2.084449 15 H 2.442693 3.022636 2.531713 2.104519 3.047694 16 H 2.600832 2.531439 2.697738 2.106173 2.428188 11 12 13 14 15 11 C 0.000000 12 H 1.080562 0.000000 13 H 1.080504 1.776286 0.000000 14 C 2.431150 3.353545 2.703574 0.000000 15 H 2.706742 3.732166 2.553629 1.071448 0.000000 16 H 3.414529 4.249210 3.768539 1.074064 1.813804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755410 4.0120055 2.4575365 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6419155583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000008 -0.000001 Rot= 1.000000 0.000000 -0.000122 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640984224 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506647 0.003503627 -0.001891179 2 1 -0.000570605 -0.000031678 0.000119501 3 6 0.031329916 -0.003465933 -0.006071894 4 1 0.000831125 0.000249635 0.000154486 5 1 0.000393399 -0.000074736 -0.000496549 6 6 -0.032998155 -0.000239431 0.007052841 7 1 0.000399021 -0.000146197 -0.000991491 8 1 -0.002346318 0.000203567 0.000480725 9 6 -0.000492477 0.003504722 0.001884248 10 1 0.000575306 -0.000031507 -0.000122075 11 6 -0.031339024 -0.003456331 0.006075811 12 1 -0.000829852 0.000249179 -0.000155155 13 1 -0.000396527 -0.000074209 0.000497870 14 6 0.032992449 -0.000246891 -0.007047640 15 1 -0.000401529 -0.000146380 0.000992027 16 1 0.002346625 0.000202563 -0.000481526 ------------------------------------------------------------------- Cartesian Forces: Max 0.032998155 RMS 0.009560639 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 = 0.000033042 at pt 35 Maximum DWI gradient std dev = 0.022872594 at pt 29 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # 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 -1.411573 0.029339 -0.282171 2 1 0 -1.821720 0.008692 -1.276405 3 6 0 -0.840394 -1.225643 0.234206 4 1 0 -1.283432 -2.117542 -0.186841 5 1 0 -0.842898 -1.286557 1.313712 6 6 0 -1.115629 1.196661 0.279903 7 1 0 -0.772775 1.265484 1.292212 8 1 0 -1.356429 2.130642 -0.192307 9 6 0 1.411505 0.029037 0.282229 10 1 0 1.821405 0.008311 1.276566 11 6 0 0.840157 -1.225817 -0.234245 12 1 0 1.282986 -2.117816 0.186812 13 1 0 0.842721 -1.286687 -1.313751 14 6 0 1.115938 1.196411 -0.279924 15 1 0 0.773248 1.265281 -1.292291 16 1 0 1.356847 2.130349 0.192315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075708 0.000000 3 C 1.472369 2.183696 0.000000 4 H 2.152814 2.449035 1.081225 0.000000 5 H 2.145184 3.056872 1.081226 1.770950 0.000000 6 C 1.328966 2.081328 2.438319 3.351111 2.703611 7 H 2.101142 3.045916 2.707335 3.727363 2.553094 8 H 2.103946 2.427846 3.422405 4.248815 3.769490 9 C 2.878943 3.589359 2.578290 3.477142 2.806613 10 H 3.589184 4.448597 3.113572 4.037428 2.962528 11 C 2.578371 3.113791 1.744619 2.303704 2.287473 12 H 3.477192 4.037602 2.303683 2.593476 2.545639 13 H 2.806763 2.962877 2.287525 2.545736 3.121678 14 C 2.783949 3.321668 3.155616 4.092423 3.541446 15 H 2.705797 2.883249 3.337475 4.110407 3.989368 16 H 3.507638 4.094124 4.011522 5.015916 4.215644 6 7 8 9 10 6 C 0.000000 7 H 1.071007 0.000000 8 H 1.073912 1.814649 0.000000 9 C 2.783838 2.705540 3.507618 0.000000 10 H 3.321397 2.882793 4.093959 1.075710 0.000000 11 C 3.155605 3.337394 4.011554 1.472359 2.183682 12 H 4.092404 4.110325 5.015938 2.152812 2.449056 13 H 3.541452 3.989292 4.215689 2.145180 3.056891 14 C 2.300716 2.458377 2.644439 1.328962 2.081328 15 H 2.458527 3.011618 2.548399 2.101139 3.045920 16 H 2.644349 2.548147 2.740402 2.103945 2.427850 11 12 13 14 15 11 C 0.000000 12 H 1.081225 0.000000 13 H 1.081224 1.770959 0.000000 14 C 2.438305 3.351096 2.703557 0.000000 15 H 2.707306 3.727321 2.553004 1.071011 0.000000 16 H 3.422393 4.248810 3.769443 1.073912 1.814658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711284 3.9989193 2.4508738 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5794017654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000020 0.000000 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646994469 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653686 0.002199129 -0.001905289 2 1 -0.000641763 -0.000189231 0.000164482 3 6 0.028207854 -0.002318737 -0.005831143 4 1 0.000950582 0.000132378 0.000064911 5 1 0.000651760 -0.000019210 -0.000404439 6 6 -0.032036547 -0.000030402 0.006899126 7 1 0.000053865 0.000006461 -0.000793901 8 1 -0.002970205 0.000218469 0.000632445 9 6 -0.000641029 0.002200210 0.001898883 10 1 0.000645406 -0.000189227 -0.000166774 11 6 -0.028215123 -0.002310727 0.005836873 12 1 -0.000950704 0.000132985 -0.000065866 13 1 -0.000653998 -0.000018623 0.000404203 14 6 0.032031435 -0.000037227 -0.006895542 15 1 -0.000055665 0.000006319 0.000794988 16 1 0.002970445 0.000217434 -0.000632958 ------------------------------------------------------------------- Cartesian Forces: Max 0.032036547 RMS 0.008967084 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= -0.0013123733 Current lowest Hessian eigenvalue = 0.0009839953 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025337 at pt 35 Maximum DWI gradient std dev = 0.018418742 at pt 39 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88549 # 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 -1.411088 0.030704 -0.283627 2 1 0 -1.828174 0.006505 -1.274924 3 6 0 -0.820017 -1.227177 0.229984 4 1 0 -1.273986 -2.116479 -0.186331 5 1 0 -0.836354 -1.286384 1.310023 6 6 0 -1.140078 1.196899 0.284805 7 1 0 -0.772678 1.265604 1.288147 8 1 0 -1.385758 2.130625 -0.185368 9 6 0 1.411030 0.030403 0.283680 10 1 0 1.827894 0.006126 1.275070 11 6 0 0.819775 -1.227344 -0.230019 12 1 0 1.273537 -2.116750 0.186296 13 1 0 0.836157 -1.286509 -1.310060 14 6 0 1.140383 1.196644 -0.284824 15 1 0 0.773136 1.265400 -1.288221 16 1 0 1.386178 2.130327 0.185374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 C 1.481697 2.191598 0.000000 4 H 2.153754 2.449331 1.081787 0.000000 5 H 2.145870 3.055686 1.081784 1.766254 0.000000 6 C 1.325358 2.079247 2.445729 3.349384 2.703704 7 H 2.098337 3.044460 2.708488 3.723423 2.552875 8 H 2.102371 2.427911 3.430366 4.248574 3.770144 9 C 2.878574 3.594755 2.561633 3.469772 2.799650 10 H 3.594600 4.457500 3.102366 4.032716 2.961422 11 C 2.561701 3.102555 1.703091 2.275149 2.262294 12 H 3.469813 4.032864 2.275130 2.574631 2.530595 13 H 2.799772 2.961719 2.262337 2.530676 3.108396 14 C 2.805249 3.347993 3.159605 4.100690 3.551964 15 H 2.702688 2.889950 3.325060 4.103898 3.981574 16 H 3.528892 4.120091 4.017726 5.024937 4.228285 6 7 8 9 10 6 C 0.000000 7 H 1.070700 0.000000 8 H 1.073901 1.815316 0.000000 9 C 2.805150 2.702453 3.528875 0.000000 10 H 3.347749 2.889538 4.119943 1.075741 0.000000 11 C 3.159592 3.324985 4.017751 1.481687 2.191585 12 H 4.100672 4.103826 5.024955 2.153753 2.449355 13 H 3.551959 3.981495 4.228314 2.145866 3.055706 14 C 2.350527 2.477659 2.695106 1.325354 2.079248 15 H 2.477800 3.004532 2.574048 2.098333 3.044462 16 H 2.695022 2.573813 2.796619 2.102371 2.427917 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.081784 1.766262 0.000000 14 C 2.445713 3.349367 2.703647 0.000000 15 H 2.708458 3.723377 2.552780 1.070703 0.000000 16 H 3.430353 4.248570 3.770094 1.073902 1.815324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678020 3.9799345 2.4424135 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4874885636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652569943 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597095 0.001139336 -0.001752649 2 1 -0.000669044 -0.000324282 0.000211611 3 6 0.023339367 -0.001131058 -0.005017179 4 1 0.000920034 0.000036859 0.000012236 5 1 0.000739536 0.000043556 -0.000261451 6 6 -0.030112508 -0.000064111 0.006379083 7 1 -0.000284043 0.000160555 -0.000587596 8 1 -0.003401605 0.000138770 0.000748005 9 6 -0.000586441 0.001140194 0.001747216 10 1 0.000671979 -0.000324272 -0.000213552 11 6 -0.023346158 -0.001123799 0.005020297 12 1 -0.000919411 0.000036490 -0.000012546 13 1 -0.000741471 0.000043988 0.000262479 14 6 0.030108566 -0.000070099 -0.006375611 15 1 0.000282371 0.000160426 0.000588082 16 1 0.003401731 0.000137447 -0.000748426 ------------------------------------------------------------------- Cartesian Forces: Max 0.030112508 RMS 0.008005317 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 = 0.000018825 at pt 35 Maximum DWI gradient std dev = 0.016004691 at pt 59 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19965 # 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 -1.410707 0.031339 -0.285085 2 1 0 -1.835581 0.002899 -1.273004 3 6 0 -0.802009 -1.227937 0.226230 4 1 0 -1.264166 -2.115573 -0.185842 5 1 0 -0.828787 -1.285459 1.306604 6 6 0 -1.165507 1.197124 0.289859 7 1 0 -0.776117 1.267067 1.284573 8 1 0 -1.422335 2.129724 -0.176840 9 6 0 1.410657 0.031038 0.285133 10 1 0 1.835333 0.002520 1.273136 11 6 0 0.801762 -1.228099 -0.226261 12 1 0 1.263723 -2.115842 0.185801 13 1 0 0.828569 -1.285581 -1.306636 14 6 0 1.165809 1.196863 -0.289875 15 1 0 0.776560 1.266862 -1.284643 16 1 0 1.422758 2.129419 0.176845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075784 0.000000 3 C 1.489204 2.197937 0.000000 4 H 2.154194 2.448747 1.082262 0.000000 5 H 2.146173 3.054157 1.082236 1.762395 0.000000 6 C 1.322777 2.077911 2.452977 3.348132 2.703769 7 H 2.096080 3.043318 2.710314 3.720560 2.553165 8 H 2.101208 2.428113 3.438190 4.248252 3.770462 9 C 2.878410 3.600922 2.546444 3.461854 2.791358 10 H 3.600786 4.467487 3.092832 4.027634 2.959316 11 C 2.546500 3.092992 1.666382 2.248845 2.238672 12 H 3.461892 4.027761 2.248835 2.555062 2.514822 13 H 2.791451 2.959561 2.238701 2.514877 3.094487 14 C 2.827880 3.376453 3.165174 4.109481 3.562174 15 H 2.703659 2.901898 3.316419 4.100340 3.975681 16 H 3.555819 4.152219 4.027886 5.036970 4.243490 6 7 8 9 10 6 C 0.000000 7 H 1.070501 0.000000 8 H 1.074016 1.815902 0.000000 9 C 2.827790 2.703447 3.555804 0.000000 10 H 3.376234 2.901531 4.152087 1.075786 0.000000 11 C 3.165159 3.316349 4.027905 1.489195 2.197928 12 H 4.109468 4.100283 5.036988 2.154194 2.448774 13 H 3.562156 3.975599 4.243502 2.146168 3.054178 14 C 2.402317 2.500978 2.753452 1.322774 2.077913 15 H 2.501109 3.001945 2.609003 2.096076 3.043320 16 H 2.753373 2.608786 2.866993 2.101208 2.428121 11 12 13 14 15 11 C 0.000000 12 H 1.082262 0.000000 13 H 1.082235 1.762402 0.000000 14 C 2.452961 3.348114 2.703712 0.000000 15 H 2.710283 3.720513 2.553067 1.070504 0.000000 16 H 3.438177 4.248248 3.770411 1.074017 1.815909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661995 3.9527610 2.4315448 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3437735583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657546312 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245333 0.000383969 -0.001486504 2 1 -0.000657655 -0.000415990 0.000247768 3 6 0.017576681 -0.000093264 -0.003790227 4 1 0.000755768 -0.000017904 0.000005906 5 1 0.000680669 0.000107747 -0.000119581 6 6 -0.027673383 -0.000222699 0.005598658 7 1 -0.000571301 0.000290067 -0.000386300 8 1 -0.003595323 -0.000031864 0.000819930 9 6 -0.000236372 0.000384538 0.001481768 10 1 0.000659898 -0.000416121 -0.000249474 11 6 -0.017581750 -0.000088091 0.003794378 12 1 -0.000756106 -0.000017559 -0.000006376 13 1 -0.000681846 0.000108146 0.000119494 14 6 0.027669750 -0.000227736 -0.005596407 15 1 0.000570201 0.000289954 0.000387221 16 1 0.003595437 -0.000033195 -0.000820252 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673383 RMS 0.006888445 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 = 0.000013342 at pt 35 Maximum DWI gradient std dev = 0.015154381 at pt 59 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51370 # 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 -1.410755 0.031391 -0.286458 2 1 0 -1.843875 -0.002041 -1.270679 3 6 0 -0.787298 -1.227899 0.223295 4 1 0 -1.255283 -2.114713 -0.184983 5 1 0 -0.821325 -1.283613 1.303883 6 6 0 -1.192101 1.197164 0.294962 7 1 0 -0.783348 1.269948 1.281586 8 1 0 -1.465764 2.127518 -0.167080 9 6 0 1.410712 0.031092 0.286501 10 1 0 1.843654 -0.002421 1.270799 11 6 0 0.787046 -1.228057 -0.223324 12 1 0 1.254835 -2.114980 0.184939 13 1 0 0.821094 -1.283731 -1.303914 14 6 0 1.192400 1.196897 -0.294976 15 1 0 0.783779 1.269741 -1.281652 16 1 0 1.466190 2.127205 0.167086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.494777 2.202508 0.000000 4 H 2.154120 2.447153 1.082654 0.000000 5 H 2.146124 3.052279 1.082558 1.759479 0.000000 6 C 1.320941 2.077049 2.459661 3.347068 2.703636 7 H 2.094379 3.042487 2.712791 3.718800 2.553941 8 H 2.100244 2.428152 3.445509 4.247487 3.770258 9 C 2.879054 3.608080 2.533830 3.454606 2.783074 10 H 3.607959 4.478502 3.085606 4.022995 2.957138 11 C 2.533875 3.085743 1.636467 2.226822 2.218627 12 H 3.454634 4.023100 2.226812 2.537230 2.500730 13 H 2.783148 2.957346 2.218650 2.500776 3.081906 14 C 2.852173 3.407112 3.172923 4.119467 3.572726 15 H 2.709225 2.919266 3.312303 4.100608 3.972527 16 H 3.588167 4.190153 4.042040 5.052151 4.261304 6 7 8 9 10 6 C 0.000000 7 H 1.070421 0.000000 8 H 1.074213 1.816521 0.000000 9 C 2.852092 2.709032 3.588154 0.000000 10 H 3.406914 2.918934 4.190033 1.075827 0.000000 11 C 3.172906 3.312237 4.042053 1.494769 2.202500 12 H 4.119453 4.100556 5.052164 2.154120 2.447183 13 H 3.572701 3.972445 4.261306 2.146119 3.052299 14 C 2.456394 2.528727 2.819264 1.320938 2.077052 15 H 2.528850 3.004342 2.653016 2.094374 3.042488 16 H 2.819191 2.652813 2.950935 2.100245 2.428161 11 12 13 14 15 11 C 0.000000 12 H 1.082653 0.000000 13 H 1.082559 1.759485 0.000000 14 C 2.459643 3.347050 2.703578 0.000000 15 H 2.712759 3.718752 2.553841 1.070423 0.000000 16 H 3.445495 4.247484 3.770208 1.074214 1.816527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668418 3.9152791 2.4176220 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1206387190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000065 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661878496 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420879 -0.000069562 -0.001152221 2 1 -0.000618295 -0.000457794 0.000262439 3 6 0.011987580 0.000675330 -0.002468888 4 1 0.000519605 -0.000032819 0.000039135 5 1 0.000525900 0.000166115 0.000021509 6 6 -0.025006644 -0.000400143 0.004684338 7 1 -0.000801041 0.000376864 -0.000219229 8 1 -0.003540760 -0.000256913 0.000844144 9 6 0.000427729 -0.000069301 0.001148355 10 1 0.000620153 -0.000457903 -0.000263752 11 6 -0.011992053 0.000679190 0.002470436 12 1 -0.000519042 -0.000033300 -0.000039089 13 1 -0.000527001 0.000166278 -0.000020344 14 6 0.025004072 -0.000404525 -0.004681799 15 1 0.000799837 0.000376761 0.000219406 16 1 0.003540839 -0.000258280 -0.000844442 ------------------------------------------------------------------- Cartesian Forces: Max 0.025006644 RMS 0.005825839 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 = 0.000008450 at pt 35 Maximum DWI gradient std dev = 0.015930571 at pt 39 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82761 # 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 -1.411673 0.031031 -0.287643 2 1 0 -1.852825 -0.008065 -1.268103 3 6 0 -0.776355 -1.227116 0.221412 4 1 0 -1.248448 -2.113788 -0.183363 5 1 0 -0.815014 -1.280716 1.302234 6 6 0 -1.219690 1.196890 0.299944 7 1 0 -0.794557 1.274165 1.279231 8 1 0 -1.514260 2.123733 -0.156779 9 6 0 1.411636 0.030731 0.287681 10 1 0 1.852630 -0.008445 1.268210 11 6 0 0.776099 -1.227271 -0.221438 12 1 0 1.248005 -2.114054 0.183316 13 1 0 0.814767 -1.280832 -1.302261 14 6 0 1.219986 1.196618 -0.299956 15 1 0 0.794974 1.273956 -1.279293 16 1 0 1.514688 2.123410 0.156786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.498566 2.205341 0.000000 4 H 2.153547 2.444587 1.083006 0.000000 5 H 2.145785 3.050135 1.082841 1.757520 0.000000 6 C 1.319600 2.076427 2.465466 3.345894 2.703124 7 H 2.093157 3.041866 2.715827 3.717986 2.555066 8 H 2.099298 2.427803 3.451916 4.245933 3.769341 9 C 2.881332 3.616446 2.524654 3.449188 2.776181 10 H 3.616340 4.490354 3.080991 4.019480 2.955698 11 C 2.524689 3.081106 1.614382 2.210465 2.203650 12 H 3.449214 4.019571 2.210462 2.523239 2.490478 13 H 2.776233 2.955867 2.203663 2.490503 3.072390 14 C 2.878259 3.439584 3.183031 4.131047 3.584050 15 H 2.719839 2.941861 3.313089 4.105296 3.972744 16 H 3.624798 4.232451 4.059444 5.069958 4.281079 6 7 8 9 10 6 C 0.000000 7 H 1.070379 0.000000 8 H 1.074432 1.817103 0.000000 9 C 2.878186 2.719666 3.624786 0.000000 10 H 3.439407 2.941565 4.232343 1.075847 0.000000 11 C 3.183013 3.313027 4.059453 1.498560 2.205336 12 H 4.131037 4.105254 5.069971 2.153548 2.444617 13 H 3.584018 3.972660 4.281070 2.145779 3.050155 14 C 2.512349 2.560903 2.890700 1.319598 2.076430 15 H 2.561015 3.012084 2.704575 2.093153 3.041868 16 H 2.890632 2.704388 3.045136 2.099299 2.427813 11 12 13 14 15 11 C 0.000000 12 H 1.083007 0.000000 13 H 1.082840 1.757524 0.000000 14 C 2.465449 3.345876 2.703068 0.000000 15 H 2.715797 3.717939 2.554968 1.070382 0.000000 16 H 3.451903 4.245930 3.769293 1.074433 1.817108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700335 3.8669686 2.4004261 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8008228790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 -0.000191 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665620582 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001272839 -0.000334184 -0.000815787 2 1 -0.000567110 -0.000450685 0.000244718 3 6 0.007497149 0.001134352 -0.001320267 4 1 0.000314516 -0.000007559 0.000097678 5 1 0.000373182 0.000210041 0.000092536 6 6 -0.022346986 -0.000474080 0.003712493 7 1 -0.000938847 0.000405170 -0.000044907 8 1 -0.003288456 -0.000481753 0.000820767 9 6 0.001278223 -0.000334315 0.000812459 10 1 0.000568541 -0.000450927 -0.000245765 11 6 -0.007499849 0.001136327 0.001323352 12 1 -0.000315116 -0.000007085 -0.000097934 13 1 -0.000373596 0.000210190 -0.000092817 14 6 0.022344267 -0.000477660 -0.003711329 15 1 0.000938315 0.000405084 0.000045819 16 1 0.003288605 -0.000482916 -0.000821016 ------------------------------------------------------------------- Cartesian Forces: Max 0.022346986 RMS 0.004952490 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 = 0.000004089 at pt 69 Maximum DWI gradient std dev = 0.018252576 at pt 59 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14147 # 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 -1.413842 0.030373 -0.288569 2 1 0 -1.862211 -0.014799 -1.265483 3 6 0 -0.768830 -1.225694 0.220545 4 1 0 -1.243732 -2.112757 -0.180806 5 1 0 -0.809924 -1.276795 1.301595 6 6 0 -1.247842 1.196291 0.304620 7 1 0 -0.809341 1.279330 1.277575 8 1 0 -1.565410 2.118386 -0.146603 9 6 0 1.413810 0.030074 0.288604 10 1 0 1.862033 -0.015182 1.265581 11 6 0 0.768571 -1.225846 -0.220568 12 1 0 1.243280 -2.113021 0.180760 13 1 0 0.809674 -1.276910 -1.301621 14 6 0 1.248135 1.196013 -0.304630 15 1 0 0.809753 1.279120 -1.277632 16 1 0 1.565840 2.118053 0.146612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.500980 2.206814 0.000000 4 H 2.152569 2.441406 1.083280 0.000000 5 H 2.145233 3.047922 1.083037 1.756284 0.000000 6 C 1.318633 2.075913 2.470330 3.344466 2.702200 7 H 2.092396 3.041455 2.719209 3.717771 2.556238 8 H 2.098315 2.427028 3.457197 4.243491 3.767664 9 C 2.885956 3.626226 2.519028 3.445954 2.771110 10 H 3.626129 4.502920 3.078779 4.017167 2.955049 11 C 2.519055 3.078879 1.599432 2.199444 2.193450 12 H 3.445969 4.017241 2.199436 2.513157 2.484188 13 H 2.771152 2.955199 2.193465 2.484218 3.065914 14 C 2.906045 3.473264 3.195094 4.143995 3.595879 15 H 2.735322 2.968799 3.318215 4.113959 3.975986 16 H 3.664190 4.277219 4.078822 5.089267 4.301538 6 7 8 9 10 6 C 0.000000 7 H 1.070429 0.000000 8 H 1.074575 1.817674 0.000000 9 C 2.905978 2.735162 3.664179 0.000000 10 H 3.473102 2.968526 4.277119 1.075843 0.000000 11 C 3.195073 3.318154 4.078827 1.500974 2.206809 12 H 4.143980 4.113915 5.089274 2.152571 2.441438 13 H 3.595846 3.975906 4.301526 2.145228 3.047941 14 C 2.569258 2.596830 2.965094 1.318632 2.075917 15 H 2.596936 3.024988 2.761339 2.092391 3.041455 16 H 2.965032 2.761162 3.144948 2.098317 2.427038 11 12 13 14 15 11 C 0.000000 12 H 1.083278 0.000000 13 H 1.083039 1.756288 0.000000 14 C 2.470314 3.344448 2.702146 0.000000 15 H 2.719180 3.717725 2.556143 1.070430 0.000000 16 H 3.457184 4.243489 3.767618 1.074576 1.817677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757574 3.8095795 2.3803839 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3907940877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000081 0.000000 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668871572 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002099497 -0.000463623 -0.000500840 2 1 -0.000520119 -0.000414513 0.000200952 3 6 0.004523111 0.001375966 -0.000510370 4 1 0.000172178 0.000014204 0.000155945 5 1 0.000248666 0.000233732 0.000137873 6 6 -0.019824896 -0.000492834 0.002829146 7 1 -0.001012681 0.000380211 0.000084620 8 1 -0.002924057 -0.000630905 0.000745802 9 6 0.002102756 -0.000463851 0.000497925 10 1 0.000521567 -0.000414612 -0.000201433 11 6 -0.004525770 0.001377329 0.000510046 12 1 -0.000171185 0.000013472 -0.000155623 13 1 -0.000249457 0.000233605 -0.000136276 14 6 0.019823678 -0.000496438 -0.002826553 15 1 0.001011483 0.000380129 -0.000085222 16 1 0.002924223 -0.000631873 -0.000745992 ------------------------------------------------------------------- Cartesian Forces: Max 0.019824896 RMS 0.004282248 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 = 0.000000891 at pt 71 Maximum DWI gradient std dev = 0.023167024 at pt 59 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 3.45544 # 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 -1.417430 0.029523 -0.289206 2 1 0 -1.871890 -0.021970 -1.262985 3 6 0 -0.763653 -1.223753 0.220500 4 1 0 -1.240632 -2.111657 -0.177198 5 1 0 -0.805874 -1.271950 1.301860 6 6 0 -1.276202 1.195389 0.308855 7 1 0 -0.827289 1.284971 1.276531 8 1 0 -1.616980 2.111751 -0.137146 9 6 0 1.417402 0.029223 0.289236 10 1 0 1.871733 -0.022356 1.263071 11 6 0 0.763391 -1.223905 -0.220520 12 1 0 1.240190 -2.111920 0.177151 13 1 0 0.805610 -1.272070 -1.301880 14 6 0 1.276494 1.195106 -0.308862 15 1 0 0.827684 1.284760 -1.276584 16 1 0 1.617413 2.111406 0.137157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.502639 2.207532 0.000000 4 H 2.151384 2.438075 1.083534 0.000000 5 H 2.144603 3.045860 1.083257 1.755486 0.000000 6 C 1.317902 2.075448 2.474422 3.342763 2.700931 7 H 2.091877 3.041123 2.722673 3.717696 2.557137 8 H 2.097288 2.425955 3.461454 4.240332 3.765377 9 C 2.893245 3.637506 2.516282 3.444716 2.767926 10 H 3.637423 4.516157 3.078241 4.015765 2.955093 11 C 2.516303 3.078325 1.589454 2.192279 2.186903 12 H 3.444737 4.015834 2.192283 2.506001 2.481310 13 H 2.767952 2.955210 2.186906 2.481315 3.062081 14 C 2.935335 3.507698 3.208317 4.157876 3.607914 15 H 2.755190 2.999238 3.326597 4.125800 3.981664 16 H 3.704902 4.322838 4.098745 5.108963 4.321569 6 7 8 9 10 6 C 0.000000 7 H 1.070489 0.000000 8 H 1.074600 1.818147 0.000000 9 C 2.935274 2.755049 3.704889 0.000000 10 H 3.507553 2.999001 4.322747 1.075840 0.000000 11 C 3.208296 3.326543 4.098746 1.502635 2.207529 12 H 4.157868 4.125770 5.108973 2.151385 2.438103 13 H 3.607875 3.981585 4.321549 2.144598 3.045878 14 C 2.626372 2.635801 3.040052 1.317900 2.075451 15 H 2.635895 3.042586 2.821102 2.091873 3.041124 16 H 3.039996 2.820946 3.246005 2.097289 2.425964 11 12 13 14 15 11 C 0.000000 12 H 1.083536 0.000000 13 H 1.083254 1.755489 0.000000 14 C 2.474408 3.342746 2.700883 0.000000 15 H 2.722647 3.717653 2.557050 1.070492 0.000000 16 H 3.461443 4.240328 3.765337 1.074600 1.818153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838169 3.7459951 2.3582894 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9140421354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000092 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671721009 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002709778 -0.000585050 -0.000261304 2 1 -0.000473732 -0.000367514 0.000151287 3 6 0.002686455 0.001492094 0.000046158 4 1 0.000118707 0.000040101 0.000204496 5 1 0.000199608 0.000243002 0.000111898 6 6 -0.017533715 -0.000470532 0.002067960 7 1 -0.001001816 0.000326460 0.000213006 8 1 -0.002541705 -0.000677033 0.000632240 9 6 0.002712754 -0.000585834 0.000258968 10 1 0.000474687 -0.000367862 -0.000151854 11 6 -0.002687025 0.001492309 -0.000042655 12 1 -0.000120115 0.000041179 -0.000204854 13 1 -0.000199436 0.000243108 -0.000113110 14 6 0.017530973 -0.000473049 -0.002068472 15 1 0.001002170 0.000326389 -0.000211339 16 1 0.002541967 -0.000677769 -0.000632425 ------------------------------------------------------------------- Cartesian Forces: Max 0.017533715 RMS 0.003753439 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 = 0.000000863 at pt 33 Maximum DWI gradient std dev = 0.025745881 at pt 39 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.76956 # 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 -1.422365 0.028449 -0.289584 2 1 0 -1.881827 -0.029448 -1.260669 3 6 0 -0.760126 -1.221334 0.221122 4 1 0 -1.238130 -2.110580 -0.172625 5 1 0 -0.801956 -1.266299 1.302678 6 6 0 -1.304576 1.194267 0.312609 7 1 0 -0.847540 1.290642 1.276091 8 1 0 -1.668012 2.104191 -0.128545 9 6 0 1.422342 0.028147 0.289611 10 1 0 1.881678 -0.029837 1.260749 11 6 0 0.759863 -1.221485 -0.221141 12 1 0 1.237669 -2.110843 0.172584 13 1 0 0.801701 -1.266418 -1.302702 14 6 0 1.304865 1.193979 -0.312616 15 1 0 0.847939 1.290431 -1.276139 16 1 0 1.668446 2.103836 0.128557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.503775 2.207829 0.000000 4 H 2.150132 2.435015 1.083644 0.000000 5 H 2.143963 3.044121 1.083299 1.754873 0.000000 6 C 1.317438 2.075066 2.477887 3.340941 2.699491 7 H 2.091625 3.040976 2.725918 3.717479 2.557486 8 H 2.096422 2.424838 3.464916 4.236867 3.762799 9 C 2.903072 3.650235 2.515762 3.444696 2.765755 10 H 3.650155 4.530068 3.078899 4.014630 2.955079 11 C 2.515778 3.078976 1.583023 2.187423 2.182501 12 H 3.444698 4.014682 2.187410 2.499750 2.480008 13 H 2.765783 2.955196 2.182516 2.480039 3.059367 14 C 2.965936 3.542680 3.222235 4.172114 3.619508 15 H 2.778520 3.032151 3.337158 4.139602 3.988649 16 H 3.746357 4.368671 4.118651 5.128372 4.340422 6 7 8 9 10 6 C 0.000000 7 H 1.070732 0.000000 8 H 1.074553 1.818801 0.000000 9 C 2.965880 2.778380 3.746344 0.000000 10 H 3.542543 3.031919 4.368582 1.075854 0.000000 11 C 3.222212 3.337099 4.118649 1.503771 2.207825 12 H 4.172093 4.139556 5.128369 2.150134 2.435043 13 H 3.619475 3.988574 4.340407 2.143958 3.044136 14 C 2.683297 2.676972 3.114540 1.317438 2.075070 15 H 2.677067 3.064070 2.882566 2.091619 3.040974 16 H 3.114490 2.882413 3.346349 2.096423 2.424848 11 12 13 14 15 11 C 0.000000 12 H 1.083640 0.000000 13 H 1.083302 1.754876 0.000000 14 C 2.477874 3.340925 2.699444 0.000000 15 H 2.725894 3.717438 2.557404 1.070729 0.000000 16 H 3.464906 4.236865 3.762760 1.074553 1.818799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939675 3.6786030 2.3348104 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3923141326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674230552 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003093306 -0.000589947 -0.000048634 2 1 -0.000426339 -0.000329842 0.000112507 3 6 0.001833204 0.001592238 0.000325853 4 1 0.000051257 0.000010196 0.000228071 5 1 0.000139322 0.000242405 0.000168818 6 6 -0.015439135 -0.000534244 0.001515586 7 1 -0.001003983 0.000271091 0.000217635 8 1 -0.002159823 -0.000658938 0.000507234 9 6 0.003093859 -0.000590124 0.000046068 10 1 0.000427662 -0.000329743 -0.000112313 11 6 -0.001835435 0.001592889 -0.000328901 12 1 -0.000048817 0.000008432 -0.000227335 13 1 -0.000140342 0.000242023 -0.000165964 14 6 0.015440125 -0.000538010 -0.001510938 15 1 0.001001717 0.000271063 -0.000220399 16 1 0.002160032 -0.000659489 -0.000507287 ------------------------------------------------------------------- Cartesian Forces: Max 0.015440125 RMS 0.003315602 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 = 0.000001525 at pt 68 Maximum DWI gradient std dev = 0.028342056 at pt 39 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08379 # 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 -1.428484 0.027269 -0.289711 2 1 0 -1.891763 -0.037279 -1.258594 3 6 0 -0.757132 -1.218517 0.222279 4 1 0 -1.236374 -2.109541 -0.166789 5 1 0 -0.798430 -1.259787 1.304270 6 6 0 -1.332900 1.192874 0.315828 7 1 0 -0.870236 1.296314 1.275943 8 1 0 -1.717210 2.095942 -0.121350 9 6 0 1.428462 0.026966 0.289733 10 1 0 1.891641 -0.037670 1.258659 11 6 0 0.756868 -1.218670 -0.222297 12 1 0 1.235943 -2.109804 0.166745 13 1 0 0.798151 -1.259915 -1.304283 14 6 0 1.333188 1.192580 -0.315831 15 1 0 0.870604 1.296099 -1.275986 16 1 0 1.717652 2.095575 0.121362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075885 0.000000 3 C 1.504936 2.208098 0.000000 4 H 2.148947 2.432251 1.083961 0.000000 5 H 2.143421 3.042725 1.083564 1.754392 0.000000 6 C 1.316984 2.074707 2.480941 3.338889 2.697818 7 H 2.091264 3.040701 2.728988 3.716905 2.557266 8 H 2.095499 2.423721 3.467776 4.233126 3.759982 9 C 2.915115 3.664061 2.516466 3.445929 2.764790 10 H 3.664000 4.544305 3.079688 4.013606 2.955018 11 C 2.516480 3.079747 1.577923 2.183975 2.179689 12 H 3.445955 4.013664 2.183992 2.494714 2.480960 13 H 2.764797 2.955092 2.179681 2.480937 3.058368 14 C 2.997576 3.577941 3.236107 4.186749 3.630788 15 H 2.805080 3.067388 3.349271 4.155486 3.996993 16 H 3.787485 4.413754 4.137384 5.147068 4.357568 6 7 8 9 10 6 C 0.000000 7 H 1.070783 0.000000 8 H 1.074408 1.819120 0.000000 9 C 2.997523 2.804972 3.787467 0.000000 10 H 3.577825 3.067210 4.413676 1.075886 0.000000 11 C 3.236086 3.349228 4.137379 1.504933 2.208099 12 H 4.186748 4.155472 5.147078 2.148947 2.432273 13 H 3.630745 3.996922 4.357539 2.143418 3.042741 14 C 2.739894 2.720217 3.187289 1.316982 2.074706 15 H 2.720286 3.089153 2.944438 2.091263 3.040705 16 H 3.187249 2.944323 3.443427 2.095501 2.423727 11 12 13 14 15 11 C 0.000000 12 H 1.083968 0.000000 13 H 1.083559 1.754393 0.000000 14 C 2.480931 3.338873 2.697783 0.000000 15 H 2.728967 3.716870 2.557198 1.070793 0.000000 16 H 3.467770 4.233121 3.759955 1.074408 1.819131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061599 3.6096439 2.3106803 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 228.8514304151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000118 0.000000 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443889 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003153253 -0.000788810 0.000041338 2 1 -0.000365794 -0.000287093 0.000079698 3 6 0.000994033 0.001591875 0.000623647 4 1 0.000128603 0.000078401 0.000267315 5 1 0.000201335 0.000244483 0.000065044 6 6 -0.013620132 -0.000487381 0.001013785 7 1 -0.000880048 0.000216852 0.000346130 8 1 -0.001868871 -0.000568004 0.000374992 9 6 0.003156149 -0.000790688 -0.000042126 10 1 0.000366060 -0.000287828 -0.000080457 11 6 -0.000992068 0.001591353 -0.000616701 12 1 -0.000132778 0.000081430 -0.000268282 13 1 -0.000200216 0.000244955 -0.000068824 14 6 0.013614633 -0.000487623 -0.001019900 15 1 0.000883272 0.000216701 -0.000340400 16 1 0.001869075 -0.000568623 -0.000375260 ------------------------------------------------------------------- Cartesian Forces: Max 0.013620132 RMS 0.002933343 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 = 0.000001586 at pt 70 Maximum DWI gradient std dev = 0.029335957 at pt 39 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39807 # 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 -1.435445 0.025691 -0.289665 2 1 0 -1.901578 -0.045371 -1.256751 3 6 0 -0.755448 -1.215180 0.224054 4 1 0 -1.233496 -2.108628 -0.160242 5 1 0 -0.793566 -1.252532 1.306004 6 6 0 -1.361072 1.191389 0.318657 7 1 0 -0.893690 1.301547 1.276427 8 1 0 -1.765734 2.087320 -0.114796 9 6 0 1.435427 0.025387 0.289689 10 1 0 1.901443 -0.045769 1.256821 11 6 0 0.755183 -1.215328 -0.224070 12 1 0 1.233006 -2.108888 0.160211 13 1 0 0.793321 -1.252651 -1.306030 14 6 0 1.361357 1.191092 -0.318663 15 1 0 0.894101 1.301335 -1.276466 16 1 0 1.766172 2.086942 0.114812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075911 0.000000 3 C 1.505345 2.207907 0.000000 4 H 2.147755 2.430164 1.083727 0.000000 5 H 2.142900 3.041815 1.083265 1.753943 0.000000 6 C 1.316981 2.074520 2.483406 3.337025 2.696233 7 H 2.091400 3.040891 2.731395 3.716017 2.556212 8 H 2.095229 2.422991 3.470159 4.229814 3.757445 9 C 2.928747 3.678598 2.518580 3.446681 2.763039 10 H 3.678525 4.558620 3.081103 4.011396 2.953264 11 C 2.518587 3.081170 1.575697 2.181033 2.177414 12 H 3.446658 4.011422 2.180995 2.487232 2.480561 13 H 2.763070 2.953377 2.177441 2.480628 3.056294 14 C 3.030034 3.613253 3.250470 4.200776 3.640678 15 H 2.833343 3.103197 3.362353 4.171388 4.004948 16 H 3.829193 4.458737 4.156262 5.164928 4.373018 6 7 8 9 10 6 C 0.000000 7 H 1.071403 0.000000 8 H 1.074395 1.820275 0.000000 9 C 3.029985 2.833200 3.829179 0.000000 10 H 3.613131 3.102969 4.458654 1.075908 0.000000 11 C 3.250443 3.362281 4.156254 1.505342 2.207899 12 H 4.200736 4.171313 5.164905 2.147760 2.430190 13 H 3.640653 4.004875 4.373009 2.142895 3.041826 14 C 2.796033 2.764372 3.259369 1.316984 2.074529 15 H 2.764473 3.116643 3.006988 2.091391 3.040883 16 H 3.259329 3.006836 3.539362 2.095229 2.423002 11 12 13 14 15 11 C 0.000000 12 H 1.083715 0.000000 13 H 1.083275 1.753946 0.000000 14 C 2.483396 3.337015 2.696190 0.000000 15 H 2.731378 3.715982 2.556145 1.071385 0.000000 16 H 3.470148 4.229814 3.757408 1.074394 1.820258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201159 3.5397492 2.2860675 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 228.2929250644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000137 0.000000 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678393645 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003221636 -0.000462108 0.000273720 2 1 -0.000325133 -0.000275111 0.000052570 3 6 0.001470083 0.001708432 0.000523300 4 1 -0.000092623 -0.000085213 0.000248551 5 1 0.000057523 0.000236796 0.000307458 6 6 -0.011868009 -0.000744389 0.000786767 7 1 -0.000988337 0.000182637 0.000100954 8 1 -0.001500787 -0.000556135 0.000287104 9 6 0.003218613 -0.000460286 -0.000277937 10 1 0.000326914 -0.000274089 -0.000051122 11 6 -0.001475135 0.001709461 -0.000533887 12 1 0.000100543 -0.000090872 -0.000246641 13 1 -0.000059836 0.000235682 -0.000300135 14 6 0.011876428 -0.000751646 -0.000771110 15 1 0.000980260 0.000182850 -0.000112917 16 1 0.001501131 -0.000556007 -0.000286675 ------------------------------------------------------------------- Cartesian Forces: Max 0.011876428 RMS 0.002599799 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 = 0.000001602 at pt 72 Maximum DWI gradient std dev = 0.039339482 at pt 39 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.71232 # 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 -1.443155 0.024384 -0.289359 2 1 0 -1.910880 -0.054117 -1.255200 3 6 0 -0.751724 -1.211665 0.226123 4 1 0 -1.233352 -2.107628 -0.151155 5 1 0 -0.789969 -1.243977 1.309170 6 6 0 -1.389138 1.189413 0.320720 7 1 0 -0.921001 1.307376 1.276373 8 1 0 -1.810143 2.078032 -0.111169 9 6 0 1.443136 0.024077 0.289370 10 1 0 1.910802 -0.054512 1.255237 11 6 0 0.751459 -1.211823 -0.226137 12 1 0 1.232972 -2.107890 0.151110 13 1 0 0.789662 -1.244124 -1.309168 14 6 0 1.389423 1.189107 -0.320714 15 1 0 0.921295 1.307157 -1.276407 16 1 0 1.810601 2.077642 0.111179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.507188 2.208592 0.000000 4 H 2.146763 2.427934 1.084921 0.000000 5 H 2.142588 3.041085 1.084204 1.753577 0.000000 6 C 1.316209 2.074151 2.486045 3.334278 2.693960 7 H 2.090510 3.040129 2.734456 3.714519 2.554926 8 H 2.093777 2.421779 3.472193 4.225403 3.754179 9 C 2.943739 3.693404 2.519616 3.449900 2.763097 10 H 3.693376 4.572477 3.080117 4.009854 2.951593 11 C 2.519630 3.080146 1.569744 2.178890 2.175822 12 H 3.449965 4.009924 2.178959 2.484777 2.485908 13 H 2.763077 2.951602 2.175786 2.485804 3.057929 14 C 3.062851 3.648406 3.263012 4.216178 3.650502 15 H 2.865379 3.142409 3.376545 4.191593 4.015211 16 H 3.868234 4.501201 4.171123 5.181791 4.385351 6 7 8 9 10 6 C 0.000000 7 H 1.070673 0.000000 8 H 1.073972 1.819274 0.000000 9 C 3.062804 2.865340 3.868202 0.000000 10 H 3.648326 3.142339 4.501137 1.076005 0.000000 11 C 3.262996 3.376540 4.171111 1.507187 2.208601 12 H 4.216211 4.191642 5.181822 2.146757 2.427945 13 H 3.650453 4.015164 4.385306 2.142589 3.041103 14 C 2.851638 2.811180 3.327359 1.316200 2.074138 15 H 2.811189 3.148133 3.068025 2.090519 3.040146 16 H 3.327340 3.068002 3.627565 2.093780 2.421775 11 12 13 14 15 11 C 0.000000 12 H 1.084945 0.000000 13 H 1.084186 1.753576 0.000000 14 C 2.486043 3.334259 2.693950 0.000000 15 H 2.734442 3.714498 2.554885 1.070714 0.000000 16 H 3.472197 4.225392 3.754176 1.073973 1.819315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363617 3.4721232 2.2622094 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 227.7710460749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000039 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680105478 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002631625 -0.001398329 0.000034524 2 1 -0.000210119 -0.000198269 0.000045503 3 6 -0.000814392 0.001397373 0.001214180 4 1 0.000480553 0.000375911 0.000374441 5 1 0.000417720 0.000252665 -0.000225107 6 6 -0.010661795 -0.000276526 0.000227478 7 1 -0.000478235 0.000132184 0.000722227 8 1 -0.001499729 -0.000289394 0.000130045 9 6 0.002639006 -0.001405105 -0.000029772 10 1 0.000209064 -0.000200902 -0.000047908 11 6 0.000823856 0.001395649 -0.001194225 12 1 -0.000495728 0.000386848 -0.000377664 13 1 -0.000414006 0.000254680 0.000213057 14 6 0.010641691 -0.000267123 -0.000258743 15 1 0.000494515 0.000131288 -0.000696829 16 1 0.001499223 -0.000290949 -0.000131206 ------------------------------------------------------------------- Cartesian Forces: Max 0.010661795 RMS 0.002332550 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 = 0.000002666 at pt 20 Maximum DWI gradient std dev = 0.092790487 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443039 0.023974 -0.289359 2 1 0 -1.910358 -0.053736 -1.255342 3 6 0 -0.753254 -1.211405 0.226273 4 1 0 -1.231076 -2.107486 -0.151938 5 1 0 -0.788389 -1.244229 1.308485 6 6 0 -1.389106 1.189585 0.320882 7 1 0 -0.919646 1.306747 1.277498 8 1 0 -1.811510 2.078029 -0.110336 9 6 0 1.443022 0.023667 0.289377 10 1 0 1.910255 -0.054141 1.255393 11 6 0 0.752990 -1.211556 -0.226286 12 1 0 1.230604 -2.107743 0.151905 13 1 0 0.788125 -1.244355 -1.308505 14 6 0 1.389386 1.189282 -0.320885 15 1 0 0.920037 1.306531 -1.277521 16 1 0 1.811956 2.077639 0.110349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.505935 2.207775 0.000000 4 H 2.146378 2.428336 1.083660 0.000000 5 H 2.142431 3.041265 1.083279 1.753288 0.000000 6 C 1.316796 2.074134 2.485560 3.334548 2.694378 7 H 2.091528 3.041004 2.733834 3.714467 2.554539 8 H 2.094508 2.421825 3.471827 4.225775 3.754628 9 C 2.943515 3.692873 2.520519 3.447807 2.761401 10 H 3.692822 4.571747 3.081011 4.008088 2.949882 11 C 2.520526 3.081059 1.572762 2.178242 2.175417 12 H 3.447795 4.008108 2.178221 2.480360 2.481867 13 H 2.761415 2.949951 2.175427 2.481898 3.055165 14 C 3.062935 3.647824 3.263984 4.214742 3.649593 15 H 2.864532 3.140375 3.376581 4.189241 4.014041 16 H 3.869406 4.501500 4.172716 5.181131 4.385446 6 7 8 9 10 6 C 0.000000 7 H 1.072024 0.000000 8 H 1.074108 1.821093 0.000000 9 C 3.062892 2.864416 3.869387 0.000000 10 H 3.647732 3.140198 4.501433 1.075894 0.000000 11 C 3.263961 3.376526 4.172706 1.505931 2.207769 12 H 4.214713 4.189185 5.181111 2.146376 2.428352 13 H 3.649562 4.013978 4.385425 2.142428 3.041276 14 C 2.851646 2.810740 3.328654 1.316798 2.074141 15 H 2.810820 3.148421 3.069019 2.091512 3.040989 16 H 3.328628 3.068903 3.630180 2.094509 2.421834 11 12 13 14 15 11 C 0.000000 12 H 1.083649 0.000000 13 H 1.083286 1.753289 0.000000 14 C 2.485553 3.334534 2.694346 0.000000 15 H 2.733818 3.714428 2.554483 1.072002 0.000000 16 H 3.471821 4.225769 3.754601 1.074107 1.821074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364812 3.4712450 2.2619972 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 227.7591637786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680110576 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002962335 -0.000416202 0.000339706 2 1 -0.000293198 -0.000271721 -0.000008178 3 6 0.001259120 0.001730560 0.000730150 4 1 -0.000163314 -0.000209005 0.000210797 5 1 0.000041068 0.000250421 0.000361052 6 6 -0.010263977 -0.000851111 0.000826154 7 1 -0.001029680 0.000131809 -0.000163452 8 1 -0.001308299 -0.000361754 0.000170172 9 6 0.002962249 -0.000414160 -0.000342541 10 1 0.000293735 -0.000271057 0.000009052 11 6 -0.001264297 0.001734139 -0.000737900 12 1 0.000168727 -0.000214857 -0.000208718 13 1 -0.000041649 0.000249759 -0.000356033 14 6 0.010272795 -0.000858193 -0.000809630 15 1 0.001020536 0.000133104 0.000148949 16 1 0.001308518 -0.000361731 -0.000169581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272795 RMS 0.002277321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090604 Magnitude of corrector gradient = 0.0158382341 Magnitude of analytic gradient = 0.0157777427 Magnitude of difference = 0.0025442036 Angle between gradients (degrees)= 9.2288 Pt 16 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 17 Maximum DWI gradient std dev = 0.046825673 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443138 0.024238 -0.289353 2 1 0 -1.910236 -0.053805 -1.255505 3 6 0 -0.752155 -1.211485 0.226086 4 1 0 -1.232867 -2.107463 -0.151332 5 1 0 -0.789604 -1.244114 1.308994 6 6 0 -1.389165 1.189402 0.320720 7 1 0 -0.921451 1.306841 1.277206 8 1 0 -1.810043 2.077913 -0.111094 9 6 0 1.443120 0.023931 0.289367 10 1 0 1.910147 -0.054205 1.255547 11 6 0 0.751890 -1.211640 -0.226099 12 1 0 1.232448 -2.107722 0.151290 13 1 0 0.789318 -1.244251 -1.309003 14 6 0 1.389447 1.189098 -0.320717 15 1 0 0.921770 1.306627 -1.277232 16 1 0 1.810499 2.077523 0.111104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075974 0.000000 3 C 1.506700 2.208276 0.000000 4 H 2.146489 2.428072 1.084575 0.000000 5 H 2.142554 3.041267 1.084047 1.753398 0.000000 6 C 1.316324 2.074021 2.485758 3.334153 2.694097 7 H 2.090773 3.040341 2.734133 3.714185 2.554558 8 H 2.093794 2.421557 3.471737 4.225177 3.754172 9 C 2.943706 3.692922 2.519820 3.449343 2.762723 10 H 3.692883 4.571729 3.080088 4.009204 2.950830 11 C 2.519830 3.080125 1.570549 2.178842 2.175722 12 H 3.449374 4.009253 2.178873 2.483819 2.484912 13 H 2.762718 2.950867 2.175710 2.484869 3.057271 14 C 3.062910 3.647814 3.263166 4.215749 3.650307 15 H 2.865870 3.141895 3.376814 4.191195 4.015426 16 H 3.868138 4.500450 4.171090 5.181222 4.385060 6 7 8 9 10 6 C 0.000000 7 H 1.071174 0.000000 8 H 1.073803 1.819759 0.000000 9 C 3.062865 2.865813 3.868111 0.000000 10 H 3.647728 3.141793 4.500383 1.075975 0.000000 11 C 3.263147 3.376795 4.171077 1.506698 2.208277 12 H 4.215755 4.191207 5.181229 2.146485 2.428084 13 H 3.650267 4.015381 4.385024 2.142553 3.041280 14 C 2.851688 2.812023 3.327262 1.316319 2.074015 15 H 2.812047 3.150019 3.068805 2.090777 3.040349 16 H 3.327243 3.068762 3.627354 2.093796 2.421558 11 12 13 14 15 11 C 0.000000 12 H 1.084584 0.000000 13 H 1.084042 1.753398 0.000000 14 C 2.485754 3.334136 2.694077 0.000000 15 H 2.734119 3.714159 2.554512 1.071194 0.000000 16 H 3.471736 4.225167 3.754158 1.073803 1.819780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6368575 3.4718121 2.2622823 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 227.7732581266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680111057 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686072 -0.001094053 0.000027892 2 1 -0.000231828 -0.000233977 0.000027069 3 6 -0.000276460 0.001399695 0.001219600 4 1 0.000333059 0.000204468 0.000308319 5 1 0.000319457 0.000275417 -0.000121050 6 6 -0.010488098 -0.000511738 0.000596990 7 1 -0.000635974 0.000142576 0.000380319 8 1 -0.001510894 -0.000183611 0.000089327 9 6 0.002689845 -0.001097276 -0.000026363 10 1 0.000232248 -0.000235248 -0.000027715 11 6 0.000279732 0.001400121 -0.001213629 12 1 -0.000339288 0.000208133 -0.000308982 13 1 -0.000318041 0.000276295 0.000117852 14 6 0.010477234 -0.000508499 -0.000611512 15 1 0.000644295 0.000142047 -0.000368396 16 1 0.001510785 -0.000184349 -0.000089721 ------------------------------------------------------------------- Cartesian Forces: Max 0.010488098 RMS 0.002290401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053112 Magnitude of corrector gradient = 0.0157435115 Magnitude of analytic gradient = 0.0158683636 Magnitude of difference = 0.0019616390 Angle between gradients (degrees)= 7.1010 Pt 16 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 21 Maximum DWI gradient std dev = 0.089783529 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443047 0.024017 -0.289336 2 1 0 -1.910122 -0.053632 -1.255498 3 6 0 -0.752983 -1.211390 0.226229 4 1 0 -1.231458 -2.107453 -0.151800 5 1 0 -0.788693 -1.244245 1.308624 6 6 0 -1.389141 1.189528 0.320854 7 1 0 -0.920392 1.306610 1.277751 8 1 0 -1.811002 2.078064 -0.110568 9 6 0 1.443030 0.023710 0.289352 10 1 0 1.910029 -0.054036 1.255543 11 6 0 0.752718 -1.211542 -0.226242 12 1 0 1.231008 -2.107710 0.151763 13 1 0 0.788416 -1.244376 -1.308639 14 6 0 1.389422 1.189225 -0.320856 15 1 0 0.920757 1.306395 -1.277772 16 1 0 1.811453 2.077674 0.110579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075945 0.000000 3 C 1.506063 2.207914 0.000000 4 H 2.146358 2.428356 1.083869 0.000000 5 H 2.142462 3.041362 1.083482 1.753284 0.000000 6 C 1.316683 2.074067 2.485570 3.334419 2.694342 7 H 2.091405 3.040916 2.733871 3.714324 2.554439 8 H 2.094388 2.421739 3.471793 4.225651 3.754592 9 C 2.943521 3.692718 2.520303 3.448094 2.761740 10 H 3.692677 4.571529 3.080680 4.008251 2.950002 11 C 2.520312 3.080721 1.572217 2.178337 2.175507 12 H 3.448101 4.008281 2.178338 2.481106 2.482557 13 H 2.761743 2.950051 2.175504 2.482553 3.055705 14 C 3.062937 3.647634 3.263764 4.214935 3.649817 15 H 2.865147 3.140707 3.376783 4.189773 4.014651 16 H 3.869006 4.500972 4.172248 5.181065 4.385341 6 7 8 9 10 6 C 0.000000 7 H 1.071954 0.000000 8 H 1.074052 1.820922 0.000000 9 C 3.062894 2.865052 3.868983 0.000000 10 H 3.647550 3.140562 4.500909 1.075945 0.000000 11 C 3.263742 3.376741 4.172236 1.506060 2.207912 12 H 4.214921 4.189744 5.181057 2.146354 2.428369 13 H 3.649780 4.014594 4.385311 2.142460 3.041374 14 C 2.851702 2.811505 3.328208 1.316683 2.074070 15 H 2.811564 3.149686 3.069258 2.091394 3.040908 16 H 3.328186 3.069170 3.629199 2.094389 2.421745 11 12 13 14 15 11 C 0.000000 12 H 1.083866 0.000000 13 H 1.083483 1.753285 0.000000 14 C 2.485564 3.334404 2.694316 0.000000 15 H 2.733854 3.714288 2.554388 1.071944 0.000000 16 H 3.471788 4.225643 3.754570 1.074052 1.820915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6366151 3.4713696 2.2621124 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 227.7626984967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680112880 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002903490 -0.000538318 0.000220711 2 1 -0.000266129 -0.000273640 0.000017482 3 6 0.000881047 0.001625534 0.000870736 4 1 -0.000048623 -0.000116469 0.000229497 5 1 0.000111044 0.000263921 0.000233743 6 6 -0.010288962 -0.000763047 0.000873489 7 1 -0.000965501 0.000136592 -0.000127446 8 1 -0.001352453 -0.000333400 0.000159039 9 6 0.002905489 -0.000537940 -0.000222027 10 1 0.000266145 -0.000273613 -0.000017562 11 6 -0.000883077 0.001627916 -0.000872104 12 1 0.000049123 -0.000118563 -0.000228520 13 1 -0.000110446 0.000263955 -0.000232738 14 6 0.010291708 -0.000766637 -0.000866106 15 1 0.000961601 0.000137430 0.000120620 16 1 0.001352524 -0.000333721 -0.000158816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010291708 RMS 0.002268169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031634 Magnitude of corrector gradient = 0.0157661773 Magnitude of analytic gradient = 0.0157143351 Magnitude of difference = 0.0014743243 Angle between gradients (degrees)= 5.3653 Pt 16 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001110 at pt 20 Maximum DWI gradient std dev = 0.061559337 at pt 39 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.02657 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450742 0.021926 -0.289255 2 1 0 -1.918328 -0.062754 -1.254617 3 6 0 -0.752153 -1.207288 0.229309 4 1 0 -1.228012 -2.106856 -0.142560 5 1 0 -0.782450 -1.234763 1.311571 6 6 0 -1.416971 1.187777 0.322580 7 1 0 -0.947062 1.311646 1.278419 8 1 0 -1.856894 2.068963 -0.106789 9 6 0 1.450731 0.021618 0.289275 10 1 0 1.918215 -0.063167 1.254671 11 6 0 0.751887 -1.207433 -0.229322 12 1 0 1.227485 -2.107111 0.142538 13 1 0 0.782217 -1.234878 -1.311603 14 6 0 1.417248 1.187473 -0.322585 15 1 0 0.947475 1.311438 -1.278433 16 1 0 1.857336 2.068563 0.106806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.505956 2.207252 0.000000 4 H 2.145423 2.427254 1.083490 0.000000 5 H 2.142085 3.041242 1.083035 1.753160 0.000000 6 C 1.317077 2.074304 2.487373 3.332667 2.692475 7 H 2.091572 3.041152 2.735626 3.712717 2.551939 8 H 2.094902 2.421880 3.473793 4.223060 3.752437 9 C 2.958588 3.706923 2.523193 3.448557 2.758746 10 H 3.706862 4.584277 3.080786 4.003456 2.944395 11 C 2.523191 3.080839 1.572412 2.176348 2.174693 12 H 3.448499 4.003446 2.176275 2.471992 2.483438 13 H 2.758779 2.944498 2.174733 2.483551 3.054378 14 C 3.095962 3.682095 3.278074 4.228760 3.657371 15 H 2.897026 3.178332 3.392050 4.208050 4.022922 16 H 3.910111 4.544406 4.189945 5.197661 4.396805 6 7 8 9 10 6 C 0.000000 7 H 1.072281 0.000000 8 H 1.074420 1.822121 0.000000 9 C 3.095925 2.896893 3.910099 0.000000 10 H 3.682000 3.178126 4.544337 1.075974 0.000000 11 C 3.278045 3.391972 4.189932 1.505952 2.207239 12 H 4.228694 4.207942 5.197611 2.145427 2.427273 13 H 3.657355 4.022860 4.396800 2.142079 3.041243 14 C 2.906723 2.858075 3.397587 1.317085 2.074320 15 H 2.858171 3.182258 3.132265 2.091557 3.041133 16 H 3.397562 3.132131 3.720367 2.094900 2.421895 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.083054 1.753163 0.000000 14 C 2.487364 3.332662 2.692435 0.000000 15 H 2.735617 3.712687 2.551888 1.072241 0.000000 16 H 3.473781 4.223061 3.752398 1.074418 1.822080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6533937 3.4033011 2.2378317 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 227.2077381156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000126 0.000001 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681616082 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002933996 0.000134920 0.000578496 2 1 -0.000223179 -0.000236690 0.000001279 3 6 0.002154729 0.001709746 0.000455621 4 1 -0.000390335 -0.000307144 0.000218900 5 1 -0.000060712 0.000234711 0.000538642 6 6 -0.009143109 -0.001117774 0.000330995 7 1 -0.000975725 0.000136083 -0.000186952 8 1 -0.000897642 -0.000546295 0.000178793 9 6 0.002927582 0.000140204 -0.000585461 10 1 0.000225844 -0.000234299 0.000001745 11 6 -0.002165816 0.001712728 -0.000476837 12 1 0.000406356 -0.000319585 -0.000215070 13 1 0.000057162 0.000232503 -0.000525074 14 6 0.009161014 -0.001131163 -0.000298584 15 1 0.000959358 0.000137000 0.000160828 16 1 0.000898468 -0.000544945 -0.000177320 ------------------------------------------------------------------- Cartesian Forces: Max 0.009161014 RMS 0.002089218 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 = 0.000002247 at pt 77 Maximum DWI gradient std dev = 0.106554121 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451008 0.022473 -0.288981 2 1 0 -1.918115 -0.062641 -1.254590 3 6 0 -0.750146 -1.207423 0.228979 4 1 0 -1.230924 -2.106686 -0.141484 5 1 0 -0.783926 -1.234583 1.312297 6 6 0 -1.417093 1.187346 0.322465 7 1 0 -0.948957 1.311879 1.278039 8 1 0 -1.854055 2.068524 -0.107948 9 6 0 1.450994 0.022165 0.288993 10 1 0 1.918036 -0.063043 1.254626 11 6 0 0.749879 -1.207577 -0.228992 12 1 0 1.230502 -2.106949 0.141448 13 1 0 0.783645 -1.234724 -1.312303 14 6 0 1.417374 1.187037 -0.322460 15 1 0 0.949263 1.311667 -1.278063 16 1 0 1.854513 2.068124 0.107961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.507361 2.208089 0.000000 4 H 2.145579 2.426800 1.084926 0.000000 5 H 2.142261 3.041174 1.084185 1.753239 0.000000 6 C 1.316033 2.073786 2.487665 3.331749 2.691915 7 H 2.090497 3.040195 2.736227 3.712296 2.552035 8 H 2.093214 2.420900 3.473322 4.221587 3.751372 9 C 2.958998 3.706850 2.522004 3.451086 2.760695 10 H 3.706818 4.583909 3.079083 4.005190 2.945579 11 C 2.522009 3.079111 1.568379 2.177070 2.174595 12 H 3.451117 4.005235 2.177103 2.477634 2.487937 13 H 2.760689 2.945610 2.174582 2.487895 3.057091 14 C 3.095956 3.681853 3.276532 4.230229 3.658196 15 H 2.898552 3.179800 3.391899 4.210720 4.024587 16 H 3.907521 4.541963 4.186658 5.197228 4.395414 6 7 8 9 10 6 C 0.000000 7 H 1.071346 0.000000 8 H 1.073623 1.820076 0.000000 9 C 3.095915 2.898507 3.907493 0.000000 10 H 3.681777 3.179718 4.541901 1.076028 0.000000 11 C 3.276512 3.391879 4.186641 1.507360 2.208092 12 H 4.230237 4.210732 5.197237 2.145579 2.426812 13 H 3.658160 4.024546 4.395382 2.142259 3.041184 14 C 2.906911 2.859494 3.394891 1.316029 2.073780 15 H 2.859508 3.183849 3.130590 2.090506 3.040208 16 H 3.394877 3.130564 3.714848 2.093215 2.420899 11 12 13 14 15 11 C 0.000000 12 H 1.084940 0.000000 13 H 1.084177 1.753240 0.000000 14 C 2.487661 3.331737 2.691900 0.000000 15 H 2.736219 3.712283 2.552001 1.071372 0.000000 16 H 3.473323 4.221581 3.751361 1.073624 1.820101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6546092 3.4044410 2.2384563 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 227.2445284354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681621566 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002373791 -0.001321979 -0.000028937 2 1 -0.000178113 -0.000195120 0.000012040 3 6 -0.000503524 0.001258807 0.001313230 4 1 0.000412598 0.000327462 0.000360729 5 1 0.000346178 0.000266323 -0.000170058 6 6 -0.009184806 -0.000376821 0.000458040 7 1 -0.000538578 0.000114102 0.000423088 8 1 -0.001352860 -0.000073808 -0.000006869 9 6 0.002376324 -0.001326002 0.000030852 10 1 0.000178408 -0.000196435 -0.000013134 11 6 0.000509351 0.001255930 -0.001303775 12 1 -0.000420173 0.000334142 -0.000362571 13 1 -0.000345078 0.000267258 0.000164618 14 6 0.009172428 -0.000371898 -0.000476170 15 1 0.000549061 0.000112737 -0.000407221 16 1 0.001352573 -0.000074698 0.000006138 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184806 RMS 0.002026582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000143792 Magnitude of corrector gradient = 0.0140971282 Magnitude of analytic gradient = 0.0140405744 Magnitude of difference = 0.0032645617 Angle between gradients (degrees)= 13.3230 Pt 17 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001422 at pt 40 Maximum DWI gradient std dev = 0.035399767 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450817 0.021996 -0.288991 2 1 0 -1.917918 -0.062434 -1.254604 3 6 0 -0.751673 -1.207213 0.229242 4 1 0 -1.228437 -2.106676 -0.142329 5 1 0 -0.782547 -1.234849 1.311802 6 6 0 -1.416995 1.187631 0.322734 7 1 0 -0.947681 1.311443 1.278894 8 1 0 -1.856123 2.068777 -0.106898 9 6 0 1.450805 0.021687 0.289008 10 1 0 1.917827 -0.062843 1.254649 11 6 0 0.751407 -1.207363 -0.229255 12 1 0 1.227955 -2.106934 0.142303 13 1 0 0.782288 -1.234976 -1.311819 14 6 0 1.417273 1.187324 -0.322737 15 1 0 0.948063 1.311227 -1.278915 16 1 0 1.856571 2.068377 0.106912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075974 0.000000 3 C 1.506095 2.207361 0.000000 4 H 2.145275 2.427233 1.083698 0.000000 5 H 2.142144 3.041391 1.083353 1.753111 0.000000 6 C 1.316836 2.074025 2.487302 3.332310 2.692431 7 H 2.091431 3.040972 2.735656 3.712443 2.551852 8 H 2.094455 2.421385 3.473458 4.222517 3.752228 9 C 2.958630 3.706495 2.522831 3.448814 2.759139 10 H 3.706452 4.583589 3.080142 4.003471 2.944296 11 C 2.522833 3.080179 1.571455 2.176259 2.174540 12 H 3.448794 4.003480 2.176232 2.472828 2.484025 13 H 2.759151 2.944357 2.174552 2.484065 3.054848 14 C 3.095976 3.681545 3.277623 4.228801 3.657573 15 H 2.897705 3.178268 3.392076 4.208448 4.023596 16 H 3.909377 4.543220 4.188961 5.197159 4.396362 6 7 8 9 10 6 C 0.000000 7 H 1.072300 0.000000 8 H 1.074167 1.821879 0.000000 9 C 3.095938 2.897598 3.909358 0.000000 10 H 3.681465 3.178110 4.543161 1.075973 0.000000 11 C 3.277599 3.392019 4.188947 1.506093 2.207358 12 H 4.228768 4.208388 5.197134 2.145277 2.427251 13 H 3.657544 4.023535 4.396342 2.142140 3.041398 14 C 2.906838 2.858956 3.396861 1.316839 2.074034 15 H 2.859030 3.183744 3.132245 2.091421 3.040963 16 H 3.396840 3.132142 3.718845 2.094455 2.421394 11 12 13 14 15 11 C 0.000000 12 H 1.083689 0.000000 13 H 1.083357 1.753113 0.000000 14 C 2.487296 3.332303 2.692402 0.000000 15 H 2.735645 3.712415 2.551806 1.072281 0.000000 16 H 3.473451 4.222515 3.752202 1.074167 1.821861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6540782 3.4036022 2.2381284 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 227.2224863167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000009 0.000000 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681622201 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002791143 -0.000096917 0.000393104 2 1 -0.000230741 -0.000258461 -0.000004910 3 6 0.001597202 0.001579875 0.000765697 4 1 -0.000255555 -0.000229783 0.000227117 5 1 0.000008958 0.000257957 0.000342182 6 6 -0.009077521 -0.000990101 0.000560641 7 1 -0.000945856 0.000133327 -0.000205113 8 1 -0.001011930 -0.000392072 0.000127086 9 6 0.002789807 -0.000095244 -0.000395806 10 1 0.000230957 -0.000257562 0.000005116 11 6 -0.001601401 0.001580510 -0.000770747 12 1 0.000261313 -0.000234022 -0.000226019 13 1 -0.000009849 0.000257083 -0.000339040 14 6 0.009085749 -0.000996617 -0.000545716 15 1 0.000937873 0.000134028 0.000193028 16 1 0.001012136 -0.000392001 -0.000126621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009085749 RMS 0.002041020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099669 Magnitude of corrector gradient = 0.0139255834 Magnitude of analytic gradient = 0.0141406046 Magnitude of difference = 0.0027056525 Angle between gradients (degrees)= 11.0293 Pt 17 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001118 at pt 79 Maximum DWI gradient std dev = 0.092836615 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450962 0.022366 -0.288971 2 1 0 -1.917913 -0.062529 -1.254698 3 6 0 -0.750443 -1.207353 0.229031 4 1 0 -1.230545 -2.106661 -0.141601 5 1 0 -0.783675 -1.234672 1.312238 6 6 0 -1.417110 1.187389 0.322537 7 1 0 -0.949064 1.311671 1.278400 8 1 0 -1.854145 2.068635 -0.107847 9 6 0 1.450949 0.022057 0.288985 10 1 0 1.917822 -0.062933 1.254740 11 6 0 0.750177 -1.207505 -0.229044 12 1 0 1.230097 -2.106923 0.141570 13 1 0 0.783409 -1.234807 -1.312250 14 6 0 1.417390 1.187080 -0.322535 15 1 0 0.949397 1.311458 -1.278425 16 1 0 1.854598 2.068235 0.107860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076048 0.000000 3 C 1.507070 2.207953 0.000000 4 H 2.145473 2.426919 1.084721 0.000000 5 H 2.142262 3.041311 1.084061 1.753198 0.000000 6 C 1.316194 2.073830 2.487564 3.331815 2.692049 7 H 2.090661 3.040342 2.736075 3.712227 2.551933 8 H 2.093461 2.420990 3.473290 4.221743 3.751584 9 C 2.958905 3.706661 2.522136 3.450688 2.760427 10 H 3.706620 4.583682 3.079191 4.004848 2.945228 11 C 2.522139 3.079227 1.568978 2.177013 2.174624 12 H 3.450698 4.004881 2.177020 2.476882 2.487281 13 H 2.760434 2.945282 2.174627 2.487279 3.056745 14 C 3.095986 3.681670 3.276741 4.230015 3.658149 15 H 2.898707 3.179602 3.392092 4.210469 4.024656 16 H 3.907658 4.541867 4.186932 5.197124 4.395476 6 7 8 9 10 6 C 0.000000 7 H 1.071535 0.000000 8 H 1.073697 1.820397 0.000000 9 C 3.095946 2.898639 3.907634 0.000000 10 H 3.681587 3.179487 4.541802 1.076047 0.000000 11 C 3.276719 3.392058 4.186917 1.507069 2.207953 12 H 4.230005 4.210453 5.197119 2.145475 2.426934 13 H 3.658120 4.024609 4.395453 2.142258 3.041319 14 C 2.906976 2.859829 3.395021 1.316192 2.073828 15 H 2.859865 3.184573 3.131041 2.090666 3.040350 16 H 3.395004 3.130987 3.715011 2.093462 2.420993 11 12 13 14 15 11 C 0.000000 12 H 1.084726 0.000000 13 H 1.084060 1.753200 0.000000 14 C 2.487560 3.331806 2.692026 0.000000 15 H 2.736068 3.712211 2.551894 1.071547 0.000000 16 H 3.473287 4.221739 3.751566 1.073697 1.820409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545429 3.4042307 2.2384155 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 227.2401782445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681624661 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002461781 -0.001047321 0.000021547 2 1 -0.000171761 -0.000210631 0.000025329 3 6 -0.000119376 0.001272548 0.001241581 4 1 0.000307231 0.000233126 0.000334418 5 1 0.000285863 0.000275143 -0.000094460 6 6 -0.009147157 -0.000521514 0.000491392 7 1 -0.000605782 0.000122150 0.000296100 8 1 -0.001309797 -0.000122431 0.000013742 9 6 0.002461885 -0.001049387 -0.000021359 10 1 0.000172731 -0.000211118 -0.000025468 11 6 0.000121643 0.001270844 -0.001239427 12 1 -0.000309212 0.000235577 -0.000335071 13 1 -0.000286192 0.000275221 0.000093613 14 6 0.009141217 -0.000520711 -0.000499416 15 1 0.000610693 0.000121203 -0.000288628 16 1 0.001309795 -0.000122699 -0.000013894 ------------------------------------------------------------------- Cartesian Forces: Max 0.009147157 RMS 0.002012130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065204 Magnitude of corrector gradient = 0.0139984957 Magnitude of analytic gradient = 0.0139404484 Magnitude of difference = 0.0021421244 Angle between gradients (degrees)= 8.7913 Pt 17 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001353 at pt 45 Maximum DWI gradient std dev = 0.046724774 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450848 0.022061 -0.288970 2 1 0 -1.917805 -0.062382 -1.254673 3 6 0 -0.751445 -1.207223 0.229201 4 1 0 -1.228777 -2.106660 -0.142215 5 1 0 -0.782753 -1.234840 1.311887 6 6 0 -1.417038 1.187572 0.322712 7 1 0 -0.948018 1.311412 1.278930 8 1 0 -1.855668 2.068797 -0.107099 9 6 0 1.450835 0.021753 0.288986 10 1 0 1.917719 -0.062789 1.254715 11 6 0 0.751179 -1.207374 -0.229214 12 1 0 1.228312 -2.106919 0.142186 13 1 0 0.782486 -1.234971 -1.311900 14 6 0 1.417316 1.187264 -0.322712 15 1 0 0.948384 1.311196 -1.278952 16 1 0 1.856119 2.068397 0.107112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.506255 2.207473 0.000000 4 H 2.145298 2.427219 1.083874 0.000000 5 H 2.142170 3.041419 1.083490 1.753117 0.000000 6 C 1.316705 2.073956 2.487328 3.332201 2.692371 7 H 2.091309 3.040877 2.735707 3.712370 2.551822 8 H 2.094298 2.421304 3.473430 4.222401 3.752157 9 C 2.958681 3.706440 2.522695 3.449115 2.759396 10 H 3.706401 4.583479 3.079910 4.003656 2.944405 11 C 2.522698 3.079943 1.570995 2.176353 2.174556 12 H 3.449109 4.003673 2.176342 2.473493 2.484573 13 H 2.759401 2.944455 2.174559 2.484589 3.055197 14 C 3.095998 3.681467 3.277454 4.228986 3.657705 15 H 2.897973 3.178419 3.392105 4.208793 4.023876 16 H 3.909015 4.542817 4.188554 5.197100 4.396192 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.074101 1.821685 0.000000 9 C 3.095959 2.897879 3.908994 0.000000 10 H 3.681391 3.178280 4.542758 1.075993 0.000000 11 C 3.277431 3.392057 4.188540 1.506254 2.207472 12 H 4.228964 4.208751 5.197084 2.145300 2.427236 13 H 3.657673 4.023818 4.396168 2.142167 3.041427 14 C 2.906911 2.859279 3.396471 1.316706 2.073961 15 H 2.859341 3.184196 3.132078 2.091303 3.040874 16 H 3.396453 3.131991 3.717963 2.094299 2.421310 11 12 13 14 15 11 C 0.000000 12 H 1.083871 0.000000 13 H 1.083490 1.753118 0.000000 14 C 2.487322 3.332192 2.692346 0.000000 15 H 2.735696 3.712345 2.551778 1.072218 0.000000 16 H 3.473425 4.222398 3.752136 1.074101 1.821678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6542045 3.4036922 2.2381951 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 227.2259456245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681624699 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002728543 -0.000269881 0.000301838 2 1 -0.000219683 -0.000255548 0.000004206 3 6 0.001282740 0.001518215 0.000864111 4 1 -0.000159086 -0.000150825 0.000244635 5 1 0.000059302 0.000263658 0.000257398 6 6 -0.009069444 -0.000876960 0.000599112 7 1 -0.000904129 0.000130787 -0.000157034 8 1 -0.001063456 -0.000356932 0.000114419 9 6 0.002728538 -0.000269693 -0.000303118 10 1 0.000219518 -0.000255254 -0.000004628 11 6 -0.001284342 0.001517998 -0.000864637 12 1 0.000161264 -0.000152221 -0.000244350 13 1 -0.000059474 0.000263286 -0.000257047 14 6 0.009072872 -0.000880475 -0.000592443 15 1 0.000900468 0.000131086 0.000151876 16 1 0.001063458 -0.000357241 -0.000114339 ------------------------------------------------------------------- Cartesian Forces: Max 0.009072872 RMS 0.002022881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045950 Magnitude of corrector gradient = 0.0138959733 Magnitude of analytic gradient = 0.0140149324 Magnitude of difference = 0.0018063971 Angle between gradients (degrees)= 7.4055 Pt 17 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000608 at pt 82 Maximum DWI gradient std dev = 0.084290445 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450943 0.022309 -0.288970 2 1 0 -1.917843 -0.062475 -1.254729 3 6 0 -0.750616 -1.207324 0.229059 4 1 0 -1.230254 -2.106657 -0.141709 5 1 0 -0.783519 -1.234717 1.312179 6 6 0 -1.417111 1.187418 0.322572 7 1 0 -0.948993 1.311584 1.278553 8 1 0 -1.854319 2.068694 -0.107750 9 6 0 1.450930 0.022000 0.288985 10 1 0 1.917750 -0.062880 1.254772 11 6 0 0.750350 -1.207475 -0.229072 12 1 0 1.229797 -2.106919 0.141679 13 1 0 0.783256 -1.234850 -1.312192 14 6 0 1.417390 1.187110 -0.322571 15 1 0 0.949338 1.311371 -1.278577 16 1 0 1.854770 2.068294 0.107764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076045 0.000000 3 C 1.506920 2.207878 0.000000 4 H 2.145433 2.426988 1.084584 0.000000 5 H 2.142252 3.041357 1.083965 1.753180 0.000000 6 C 1.316286 2.073847 2.487518 3.331877 2.692117 7 H 2.090769 3.040432 2.735998 3.712226 2.551894 8 H 2.093620 2.421049 3.473311 4.221867 3.751710 9 C 2.958868 3.706591 2.522227 3.450424 2.760258 10 H 3.706547 4.583598 3.079288 4.004636 2.945055 11 C 2.522230 3.079326 1.569325 2.176913 2.174615 12 H 3.450425 4.004665 2.176911 2.476320 2.486814 13 H 2.760267 2.945114 2.174621 2.486825 3.056486 14 C 3.096002 3.681598 3.276867 4.229850 3.658094 15 H 2.898681 3.179426 3.392143 4.210226 4.024596 16 H 3.907838 4.541935 4.187173 5.197098 4.395573 6 7 8 9 10 6 C 0.000000 7 H 1.071658 0.000000 8 H 1.073767 1.820622 0.000000 9 C 3.095962 2.898603 3.907815 0.000000 10 H 3.681513 3.179297 4.541869 1.076044 0.000000 11 C 3.276844 3.392102 4.187159 1.506919 2.207876 12 H 4.229834 4.210198 5.197088 2.145435 2.427004 13 H 3.658066 4.024546 4.395552 2.142248 3.041364 14 C 2.906992 2.859870 3.395205 1.316285 2.073848 15 H 2.859916 3.184741 3.131272 2.090771 3.040436 16 H 3.395186 3.131205 3.715345 2.093620 2.421053 11 12 13 14 15 11 C 0.000000 12 H 1.084585 0.000000 13 H 1.083965 1.753182 0.000000 14 C 2.487513 3.331868 2.692093 0.000000 15 H 2.735990 3.712208 2.551853 1.071663 0.000000 16 H 3.473307 4.221864 3.751690 1.073766 1.820627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6544816 3.4041165 2.2383784 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 227.2374776031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681625964 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002508012 -0.000900788 0.000063176 2 1 -0.000175919 -0.000220432 0.000025118 3 6 0.000115284 0.001303466 0.001178052 4 1 0.000231924 0.000170861 0.000320052 5 1 0.000247128 0.000275723 -0.000034804 6 6 -0.009130034 -0.000587333 0.000513724 7 1 -0.000654879 0.000125319 0.000214143 8 1 -0.001271246 -0.000165011 0.000032126 9 6 0.002507446 -0.000901848 -0.000063759 10 1 0.000176891 -0.000220559 -0.000025045 11 6 -0.000114506 0.001302265 -0.001178117 12 1 -0.000231896 0.000171676 -0.000320266 13 1 -0.000247762 0.000275525 0.000035260 14 6 0.009127406 -0.000588446 -0.000516520 15 1 0.000656853 0.000124701 -0.000211059 16 1 0.001271321 -0.000165119 -0.000032083 ------------------------------------------------------------------- Cartesian Forces: Max 0.009130034 RMS 0.002007154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030966 Magnitude of corrector gradient = 0.0139501431 Magnitude of analytic gradient = 0.0139059691 Magnitude of difference = 0.0014676282 Angle between gradients (degrees)= 6.0374 Pt 17 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001294 at pt 47 Maximum DWI gradient std dev = 0.052948210 at pt 39 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 5.34077 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458999 0.020346 -0.288376 2 1 0 -1.925566 -0.071708 -1.253674 3 6 0 -0.748747 -1.203027 0.232634 4 1 0 -1.227739 -2.105943 -0.130609 5 1 0 -0.776939 -1.224216 1.315986 6 6 0 -1.444838 1.185295 0.324239 7 1 0 -0.976186 1.316707 1.279343 8 1 0 -1.898165 2.059184 -0.104946 9 6 0 1.458986 0.020034 0.288384 10 1 0 1.925517 -0.072115 1.253695 11 6 0 0.748481 -1.203185 -0.232644 12 1 0 1.227336 -2.106205 0.130573 13 1 0 0.776641 -1.224365 -1.315985 14 6 0 1.445115 1.184979 -0.324234 15 1 0 0.976496 1.316486 -1.279364 16 1 0 1.898627 2.058772 0.104956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.507499 2.207691 0.000000 4 H 2.144639 2.426180 1.084728 0.000000 5 H 2.141990 3.041509 1.083926 1.753083 0.000000 6 C 1.316283 2.073877 2.489381 3.329604 2.689869 7 H 2.090790 3.040592 2.737954 3.710226 2.548987 8 H 2.093651 2.420957 3.475219 4.218816 3.749255 9 C 2.974439 3.720424 2.524495 3.451641 2.757442 10 H 3.720414 4.595404 3.077859 3.999472 2.938450 11 C 2.524501 3.077868 1.567857 2.175047 2.173846 12 H 3.451686 3.999514 2.175098 2.468929 2.490026 13 H 2.757421 2.938439 2.173818 2.489947 3.056286 14 C 3.129142 3.715456 3.290244 4.244032 3.664978 15 H 2.931496 3.217096 3.407425 4.229812 4.033056 16 H 3.947600 4.583588 4.202883 5.212917 4.404913 6 7 8 9 10 6 C 0.000000 7 H 1.071974 0.000000 8 H 1.073959 1.821421 0.000000 9 C 3.129107 2.931454 3.947569 0.000000 10 H 3.715408 3.217043 4.583545 1.076089 0.000000 11 C 3.290228 3.407410 4.202867 1.507499 2.207699 12 H 4.244053 4.229836 5.212935 2.144635 2.426187 13 H 3.664936 4.033011 4.404872 2.141990 3.041521 14 C 2.961814 2.907148 3.462635 1.316279 2.073868 15 H 2.907165 3.218687 3.192888 2.090793 3.040598 16 H 3.462629 3.192866 3.802590 2.093653 2.420951 11 12 13 14 15 11 C 0.000000 12 H 1.084746 0.000000 13 H 1.083913 1.753082 0.000000 14 C 2.489380 3.329590 2.689863 0.000000 15 H 2.737947 3.710209 2.548961 1.071994 0.000000 16 H 3.475223 4.218806 3.749255 1.073961 1.821443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730943 3.3381730 2.2147665 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 226.7098204100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 -0.000099 -0.000001 Rot= 1.000000 0.000000 -0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682956815 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002252186 -0.000869350 0.000214995 2 1 -0.000141428 -0.000183396 0.000017454 3 6 0.000200693 0.001299863 0.001034834 4 1 0.000178439 0.000210031 0.000360091 5 1 0.000251427 0.000243953 0.000012915 6 6 -0.008013202 -0.000518415 0.000255228 7 1 -0.000677080 0.000089607 0.000171834 8 1 -0.000977195 -0.000275229 0.000037881 9 6 0.002257948 -0.000873323 -0.000212294 10 1 0.000139361 -0.000185154 -0.000019311 11 6 -0.000193222 0.001298032 -0.001019869 12 1 -0.000189620 0.000218388 -0.000362415 13 1 -0.000248622 0.000245499 -0.000022138 14 6 0.008003722 -0.000513070 -0.000270871 15 1 0.000684545 0.000089383 -0.000159378 16 1 0.000976420 -0.000276819 -0.000038957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008013202 RMS 0.001768479 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 = 0.000001614 at pt 47 Maximum DWI gradient std dev = 0.041799338 at pt 39 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 5.65498 # 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 -1.467160 0.018066 -0.287732 2 1 0 -1.932237 -0.081320 -1.253049 3 6 0 -0.747322 -1.198344 0.236798 4 1 0 -1.224982 -2.105044 -0.118158 5 1 0 -0.768894 -1.212837 1.320137 6 6 0 -1.472476 1.183055 0.325406 7 1 0 -1.005417 1.321707 1.280238 8 1 0 -1.939614 2.049373 -0.103918 9 6 0 1.467148 0.017755 0.287754 10 1 0 1.932082 -0.081737 1.253117 11 6 0 0.747057 -1.198486 -0.236812 12 1 0 1.224420 -2.105301 0.118158 13 1 0 0.768697 -1.212952 -1.320172 14 6 0 1.472757 1.182740 -0.325415 15 1 0 1.005841 1.321489 -1.280263 16 1 0 1.940048 2.048955 0.103932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076109 0.000000 3 C 1.507631 2.207127 0.000000 4 H 2.143595 2.425622 1.084554 0.000000 5 H 2.141947 3.042200 1.083650 1.752924 0.000000 6 C 1.316498 2.074016 2.490936 3.327101 2.687902 7 H 2.090746 3.040563 2.739715 3.707606 2.545869 8 H 2.093612 2.420828 3.476394 4.215458 3.747070 9 C 2.990208 3.733591 2.526929 3.452333 2.753190 10 H 3.733500 4.605847 3.075536 3.992646 2.929019 11 C 2.526924 3.075616 1.567633 2.173675 2.173109 12 H 3.452251 3.992642 2.173571 2.460776 2.492900 13 H 2.753251 2.929187 2.173173 2.493074 3.055391 14 C 3.162435 3.748645 3.303694 4.257966 3.670372 15 H 2.966439 3.255905 3.424122 4.250669 4.041605 16 H 3.985847 4.623209 4.217175 5.227088 4.410987 6 7 8 9 10 6 C 0.000000 7 H 1.071948 0.000000 8 H 1.073799 1.821568 0.000000 9 C 3.162393 2.966293 3.985838 0.000000 10 H 3.748515 3.255656 4.623117 1.076099 0.000000 11 C 3.303658 3.424030 4.217162 1.507628 2.207102 12 H 4.257873 4.250528 5.227021 2.143606 2.425639 13 H 3.670372 4.041548 4.411008 2.141939 3.042192 14 C 3.016283 2.956143 3.527661 1.316510 2.074041 15 H 2.956245 3.255967 3.254121 2.090742 3.040556 16 H 3.527627 3.253974 3.885226 2.093609 2.420855 11 12 13 14 15 11 C 0.000000 12 H 1.084524 0.000000 13 H 1.083673 1.752930 0.000000 14 C 2.490930 3.327107 2.687859 0.000000 15 H 2.739714 3.707593 2.545825 1.071912 0.000000 16 H 3.476379 4.215468 3.747023 1.073792 1.821523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6932564 3.2737118 2.1915669 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 226.1990217503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000002 -0.000090 0.000001 Rot= 1.000000 0.000000 -0.000050 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127176 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064596 -0.000522907 0.000495148 2 1 -0.000083021 -0.000142913 -0.000016538 3 6 0.000872226 0.001333964 0.000778006 4 1 0.000019028 0.000080100 0.000352719 5 1 0.000125994 0.000234996 0.000213247 6 6 -0.006980012 -0.000858619 -0.000204673 7 1 -0.000565200 0.000073888 0.000345642 8 1 -0.000862235 -0.000188354 -0.000044576 9 6 0.002052249 -0.000513837 -0.000507037 10 1 0.000089376 -0.000139110 0.000021948 11 6 -0.000885468 0.001334289 -0.000803450 12 1 0.000002458 0.000066325 -0.000349612 13 1 -0.000131999 0.000231697 -0.000196662 14 6 0.006995455 -0.000878864 0.000237646 15 1 0.000550929 0.000073565 -0.000369516 16 1 0.000864818 -0.000184220 0.000047707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995455 RMS 0.001568763 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 = 0.000001540 at pt 70 Maximum DWI gradient std dev = 0.048869793 at pt 39 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96926 # 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 -1.475231 0.015914 -0.286687 2 1 0 -1.937318 -0.091043 -1.252679 3 6 0 -0.743549 -1.193412 0.241218 4 1 0 -1.223306 -2.103984 -0.103145 5 1 0 -0.761094 -1.199953 1.325419 6 6 0 -1.499768 1.180380 0.326009 7 1 0 -1.035293 1.326907 1.281191 8 1 0 -1.979854 2.039071 -0.104589 9 6 0 1.475223 0.015595 0.286665 10 1 0 1.937437 -0.091438 1.252612 11 6 0 0.743284 -1.193591 -0.241222 12 1 0 1.223106 -2.104250 0.103069 13 1 0 0.760673 -1.200152 -1.325371 14 6 0 1.500029 1.180042 -0.325975 15 1 0 1.035426 1.326670 -1.281190 16 1 0 1.980358 2.038631 0.104601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.508811 2.207268 0.000000 4 H 2.142690 2.425525 1.085308 0.000000 5 H 2.141777 3.042987 1.084362 1.752628 0.000000 6 C 1.316048 2.073698 2.492779 3.323801 2.685227 7 H 2.090572 3.040515 2.742019 3.704423 2.542078 8 H 2.093077 2.420188 3.478072 4.211564 3.744539 9 C 3.005647 3.745182 2.527195 3.453495 2.749124 10 H 3.745300 4.614132 3.070008 3.984810 2.918249 11 C 2.527207 3.069899 1.563144 2.171487 2.171994 12 H 3.453697 3.984888 2.171737 2.455087 2.499788 13 H 2.748990 2.917972 2.171849 2.499384 3.056544 14 C 3.195139 3.780184 3.314911 4.272123 3.674800 15 H 3.001752 3.293619 3.439955 4.273061 4.050397 16 H 4.023132 4.661106 4.229000 5.240981 4.415245 6 7 8 9 10 6 C 0.000000 7 H 1.072185 0.000000 8 H 1.073894 1.822021 0.000000 9 C 3.195128 3.001885 4.023070 0.000000 10 H 3.780277 3.293880 4.661141 1.076175 0.000000 11 C 3.314932 3.440056 4.228978 1.508818 2.207325 12 H 4.272299 4.273310 5.241105 2.142665 2.425516 13 H 3.674722 4.050394 4.415129 2.141794 3.043028 14 C 3.069832 3.005397 3.591174 1.316009 2.073627 15 H 3.005278 3.294491 3.314185 2.090576 3.040528 16 H 3.591225 3.314373 3.965734 2.093080 2.420118 11 12 13 14 15 11 C 0.000000 12 H 1.085387 0.000000 13 H 1.084308 1.752620 0.000000 14 C 2.492786 3.323754 2.685287 0.000000 15 H 2.742006 3.704404 2.542100 1.072283 0.000000 16 H 3.478104 4.211520 3.744619 1.073912 1.822142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158411 3.2133448 2.1699906 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 225.7477120237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000004 -0.000042 -0.000002 Rot= 1.000000 -0.000001 -0.000067 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685150739 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001407329 -0.001075736 0.000291019 2 1 -0.000076816 -0.000123796 -0.000017790 3 6 -0.000983822 0.001102984 0.001386617 4 1 0.000326664 0.000366801 0.000390976 5 1 0.000378994 0.000219852 -0.000200993 6 6 -0.006165733 -0.000310766 -0.000132204 7 1 -0.000524143 0.000031191 0.000327441 8 1 -0.000721250 -0.000230908 -0.000002898 9 6 0.001435392 -0.001109674 -0.000259879 10 1 0.000063306 -0.000134278 0.000006735 11 6 0.001019370 0.001100173 -0.001324942 12 1 -0.000379738 0.000402534 -0.000398782 13 1 -0.000365184 0.000228086 0.000162330 14 6 0.006125153 -0.000254962 0.000042216 15 1 0.000561480 0.000030894 -0.000264395 16 1 0.000713656 -0.000242397 -0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165733 RMS 0.001396918 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 = 0.000001664 at pt 79 Maximum DWI gradient std dev = 0.108540258 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475051 0.015562 -0.286636 2 1 0 -1.936997 -0.090728 -1.252740 3 6 0 -0.745513 -1.193143 0.241507 4 1 0 -1.221941 -2.103746 -0.103723 5 1 0 -0.759526 -1.200184 1.324839 6 6 0 -1.499710 1.180476 0.326123 7 1 0 -1.035589 1.326155 1.282060 8 1 0 -1.980492 2.038998 -0.104102 9 6 0 1.475048 0.015240 0.286651 10 1 0 1.936898 -0.091172 1.252776 11 6 0 0.745253 -1.193291 -0.241515 12 1 0 1.221344 -2.103998 0.103730 13 1 0 0.759320 -1.200299 -1.324878 14 6 0 1.499977 1.180160 -0.326132 15 1 0 1.036021 1.325938 -1.282055 16 1 0 1.980922 2.038567 0.104113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076127 0.000000 3 C 1.507358 2.206293 0.000000 4 H 2.142193 2.425652 1.084142 0.000000 5 H 2.141697 3.043229 1.083445 1.752438 0.000000 6 C 1.316475 2.073641 2.491995 3.323859 2.685675 7 H 2.090834 3.040610 2.741124 3.703963 2.541738 8 H 2.093582 2.420123 3.477263 4.211619 3.744988 9 C 3.005285 3.744730 2.528462 3.451991 2.747437 10 H 3.744673 4.613532 3.071211 3.983567 2.916471 11 C 2.528460 3.071268 1.567065 2.172042 2.172065 12 H 3.451878 3.983514 2.171904 2.452076 2.496363 13 H 2.747485 2.916586 2.172127 2.496564 3.054160 14 C 3.195096 3.779755 3.316174 4.271106 3.673839 15 H 3.002237 3.293424 3.441058 4.271954 4.049837 16 H 4.023553 4.661012 4.230399 5.240256 4.414718 6 7 8 9 10 6 C 0.000000 7 H 1.072588 0.000000 8 H 1.073921 1.822753 0.000000 9 C 3.195076 3.002105 4.023560 0.000000 10 H 3.779689 3.293228 4.660974 1.076116 0.000000 11 C 3.316148 3.440972 4.230397 1.507351 2.206261 12 H 4.270990 4.271787 5.240168 2.142194 2.425653 13 H 3.673841 4.049789 4.414737 2.141688 3.043215 14 C 3.069781 3.006109 3.591735 1.316497 2.073677 15 H 3.006215 3.296400 3.315928 2.090816 3.040583 16 H 3.591713 3.315784 3.966881 2.093580 2.420155 11 12 13 14 15 11 C 0.000000 12 H 1.084087 0.000000 13 H 1.083478 1.752444 0.000000 14 C 2.491995 3.323870 2.685638 0.000000 15 H 2.741128 3.703945 2.541706 1.072518 0.000000 16 H 3.477246 4.211627 3.744940 1.073909 1.822674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163170 3.2122814 2.1697087 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 225.7379651227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000004 -0.000019 0.000002 Rot= 1.000000 0.000000 -0.000010 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152828 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001885223 -0.000237090 0.000448030 2 1 -0.000073070 -0.000172341 -0.000046888 3 6 0.001467176 0.001322001 0.000795012 4 1 -0.000207789 -0.000188245 0.000259953 5 1 -0.000006571 0.000240440 0.000385738 6 6 -0.006057632 -0.000791743 -0.000012917 7 1 -0.000676485 0.000074988 0.000055170 8 1 -0.000598205 -0.000236209 -0.000017384 9 6 0.001875366 -0.000216218 -0.000464717 10 1 0.000078034 -0.000166948 0.000053612 11 6 -0.001493355 0.001333059 -0.000833872 12 1 0.000239817 -0.000215438 -0.000253352 13 1 0.000001593 0.000235293 -0.000362118 14 6 0.006084987 -0.000829999 0.000071044 15 1 0.000648699 0.000077770 -0.000100119 16 1 0.000602657 -0.000229320 0.000022809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084987 RMS 0.001402256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000088449 Magnitude of corrector gradient = 0.0094734258 Magnitude of analytic gradient = 0.0097151146 Magnitude of difference = 0.0027296832 Angle between gradients (degrees)= 16.2934 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001295 at pt 70 Maximum DWI gradient std dev = 0.058030976 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475095 0.015885 -0.286659 2 1 0 -1.936465 -0.090683 -1.253054 3 6 0 -0.743715 -1.193303 0.241191 4 1 0 -1.223633 -2.103715 -0.102855 5 1 0 -0.760949 -1.199822 1.325354 6 6 0 -1.499821 1.180281 0.325992 7 1 0 -1.036648 1.326319 1.281867 8 1 0 -1.978640 2.039011 -0.105019 9 6 0 1.475094 0.015565 0.286643 10 1 0 1.936535 -0.091098 1.253004 11 6 0 0.743451 -1.193471 -0.241195 12 1 0 1.223338 -2.103980 0.102788 13 1 0 0.760593 -1.199995 -1.325335 14 6 0 1.500078 1.179950 -0.325963 15 1 0 1.036807 1.326104 -1.281849 16 1 0 1.979132 2.038570 0.105032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076168 0.000000 3 C 1.508534 2.207077 0.000000 4 H 2.142364 2.425569 1.085145 0.000000 5 H 2.141620 3.043060 1.084320 1.752392 0.000000 6 C 1.315968 2.073498 2.492546 3.323375 2.685060 7 H 2.090394 3.040295 2.741772 3.703722 2.541514 8 H 2.092747 2.419785 3.477464 4.210964 3.744166 9 C 3.005377 3.744421 2.527161 3.453431 2.748814 10 H 3.744493 4.613074 3.069587 3.984425 2.917349 11 C 2.527164 3.069520 1.563445 2.171890 2.171943 12 H 3.453553 3.984472 2.172046 2.455597 2.499912 13 H 2.748729 2.917176 2.171863 2.499664 3.056345 14 C 3.195035 3.779396 3.314906 4.272100 3.674563 15 H 3.002787 3.293701 3.440541 4.273556 4.050894 16 H 4.021985 4.659401 4.228172 5.240177 4.414115 6 7 8 9 10 6 C 0.000000 7 H 1.072173 0.000000 8 H 1.073525 1.821739 0.000000 9 C 3.195032 3.002898 4.021941 0.000000 10 H 3.779458 3.293892 4.659419 1.076178 0.000000 11 C 3.314916 3.440613 4.228152 1.508536 2.207103 12 H 4.272210 4.273724 5.240250 2.142348 2.425560 13 H 3.674516 4.050906 4.414038 2.141628 3.043078 14 C 3.069925 3.006913 3.590025 1.315942 2.073450 15 H 3.006809 3.297250 3.314527 2.090400 3.040304 16 H 3.590069 3.314691 3.963342 2.092746 2.419739 11 12 13 14 15 11 C 0.000000 12 H 1.085192 0.000000 13 H 1.084295 1.752386 0.000000 14 C 2.492548 3.323343 2.685093 0.000000 15 H 2.741765 3.703713 2.541528 1.072240 0.000000 16 H 3.477480 4.210932 3.744208 1.073535 1.821818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7165003 3.2134539 2.1702494 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 225.7610332799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000002 0.000025 -0.000001 Rot= 1.000000 -0.000001 0.000053 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152452 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433751 -0.001037715 0.000145347 2 1 -0.000053272 -0.000139949 -0.000025706 3 6 -0.000813828 0.001085655 0.001497024 4 1 0.000327051 0.000258023 0.000330421 5 1 0.000355019 0.000232415 -0.000158622 6 6 -0.006052704 -0.000445685 0.000044123 7 1 -0.000477371 0.000058544 0.000325840 8 1 -0.000877120 -0.000023417 -0.000092927 9 6 0.001449036 -0.001060788 -0.000125915 10 1 0.000047569 -0.000146361 0.000021404 11 6 0.000835764 0.001084076 -0.001467812 12 1 -0.000359301 0.000279210 -0.000333808 13 1 -0.000347752 0.000237360 0.000140491 14 6 0.006024526 -0.000408750 -0.000104941 15 1 0.000503869 0.000057300 -0.000282914 16 1 0.000872266 -0.000029916 0.000087997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052704 RMS 0.001377550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000086699 Magnitude of corrector gradient = 0.0094584132 Magnitude of analytic gradient = 0.0095439431 Magnitude of difference = 0.0026466682 Angle between gradients (degrees)= 16.0042 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001882 at pt 78 Maximum DWI gradient std dev = 0.128131079 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474965 0.015528 -0.286582 2 1 0 -1.936449 -0.090436 -1.252965 3 6 0 -0.745438 -1.193092 0.241485 4 1 0 -1.221804 -2.103673 -0.103682 5 1 0 -0.759615 -1.200191 1.324889 6 6 0 -1.499684 1.180452 0.326199 7 1 0 -1.036014 1.325847 1.282646 8 1 0 -1.980606 2.039110 -0.104074 9 6 0 1.474963 0.015205 0.286590 10 1 0 1.936412 -0.090880 1.252971 11 6 0 0.745177 -1.193244 -0.241491 12 1 0 1.221284 -2.103927 0.103669 13 1 0 0.759357 -1.200320 -1.324910 14 6 0 1.499947 1.180134 -0.326201 15 1 0 1.036380 1.325631 -1.282628 16 1 0 1.981056 2.038675 0.104081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076147 0.000000 3 C 1.507258 2.206295 0.000000 4 H 2.142092 2.425839 1.084078 0.000000 5 H 2.141621 3.043325 1.083520 1.752345 0.000000 6 C 1.316495 2.073567 2.491941 3.323777 2.685618 7 H 2.090954 3.040717 2.741076 3.703786 2.541466 8 H 2.093768 2.420096 3.477381 4.211702 3.745107 9 C 3.005095 3.744212 2.528279 3.451740 2.747470 10 H 3.744201 4.612892 3.070879 3.983237 2.916214 11 C 2.528279 3.070893 1.566908 2.171840 2.172094 12 H 3.451687 3.983200 2.171776 2.451871 2.496413 13 H 2.747472 2.916229 2.172109 2.496486 3.054294 14 C 3.194992 3.779161 3.316056 4.270929 3.673917 15 H 3.002554 3.292999 3.441186 4.271936 4.050249 16 H 4.023657 4.660636 4.230481 5.240279 4.414964 6 7 8 9 10 6 C 0.000000 7 H 1.072809 0.000000 8 H 1.074111 1.823181 0.000000 9 C 3.194979 3.002484 4.023650 0.000000 10 H 3.779147 3.292919 4.660629 1.076142 0.000000 11 C 3.316038 3.441141 4.230471 1.507251 2.206278 12 H 4.270870 4.271853 5.240230 2.142086 2.425832 13 H 3.673895 4.050213 4.414945 2.141618 3.043319 14 C 3.069758 3.006779 3.591856 1.316510 2.073587 15 H 3.006830 3.297794 3.316662 2.090936 3.040694 16 H 3.591857 3.316603 3.967126 2.093770 2.420113 11 12 13 14 15 11 C 0.000000 12 H 1.084046 0.000000 13 H 1.083535 1.752347 0.000000 14 C 2.491943 3.323778 2.685602 0.000000 15 H 2.741076 3.703765 2.541448 1.072760 0.000000 16 H 3.477372 4.211698 3.745084 1.074104 1.823130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164029 3.2124472 2.1698715 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 225.7405592654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000001 -0.000017 0.000001 Rot= 1.000000 0.000001 -0.000055 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685153059 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878164 -0.000134100 0.000385215 2 1 -0.000077623 -0.000194958 -0.000030792 3 6 0.001417231 0.001304815 0.000894474 4 1 -0.000233992 -0.000225616 0.000236234 5 1 0.000013906 0.000245671 0.000339076 6 6 -0.006102161 -0.000727841 0.000105313 7 1 -0.000733553 0.000081350 -0.000101778 8 1 -0.000511625 -0.000343707 0.000041629 9 6 0.001876906 -0.000119063 -0.000395906 10 1 0.000078598 -0.000191959 0.000034169 11 6 -0.001433629 0.001312902 -0.000913608 12 1 0.000250084 -0.000241648 -0.000232014 13 1 -0.000014458 0.000243333 -0.000328280 14 6 0.006119765 -0.000753444 -0.000066111 15 1 0.000714740 0.000084194 0.000070810 16 1 0.000513976 -0.000339929 -0.000038430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006119765 RMS 0.001406252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091102 Magnitude of corrector gradient = 0.0094515732 Magnitude of analytic gradient = 0.0097428010 Magnitude of difference = 0.0026255201 Angle between gradients (degrees)= 15.6280 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001477 at pt 71 Maximum DWI gradient std dev = 0.076081043 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475065 0.015908 -0.286657 2 1 0 -1.936275 -0.090566 -1.253187 3 6 0 -0.743755 -1.193306 0.241206 4 1 0 -1.223784 -2.103703 -0.102804 5 1 0 -0.760869 -1.199845 1.325331 6 6 0 -1.499850 1.180256 0.325992 7 1 0 -1.037122 1.326160 1.282132 8 1 0 -1.978098 2.039092 -0.105204 9 6 0 1.475065 0.015587 0.286646 10 1 0 1.936315 -0.090989 1.253150 11 6 0 0.743492 -1.193469 -0.241210 12 1 0 1.223429 -2.103965 0.102751 13 1 0 0.760547 -1.200005 -1.325325 14 6 0 1.500108 1.179928 -0.325970 15 1 0 1.037313 1.325951 -1.282108 16 1 0 1.978583 2.038650 0.105214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076212 0.000000 3 C 1.508526 2.207114 0.000000 4 H 2.142357 2.425644 1.085170 0.000000 5 H 2.141644 3.043163 1.084280 1.752376 0.000000 6 C 1.315926 2.073466 2.492522 3.323322 2.685080 7 H 2.090372 3.040301 2.741770 3.703627 2.541434 8 H 2.092664 2.419723 3.477355 4.210908 3.744168 9 C 3.005319 3.744275 2.527183 3.453527 2.748735 10 H 3.744322 4.612882 3.069513 3.984451 2.917117 11 C 2.527183 3.069470 1.563531 2.172062 2.171910 12 H 3.453602 3.984479 2.172161 2.455830 2.499914 13 H 2.748679 2.917003 2.171863 2.499759 3.056254 14 C 3.195019 3.779235 3.314944 4.272192 3.674525 15 H 3.003195 3.293871 3.440835 4.273856 4.051154 16 H 4.021534 4.658855 4.227903 5.239992 4.413744 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073429 1.821650 0.000000 9 C 3.195015 3.003278 4.021499 0.000000 10 H 3.779274 3.294006 4.658862 1.076216 0.000000 11 C 3.314947 3.440885 4.227884 1.508526 2.207125 12 H 4.272258 4.273966 5.240033 2.142345 2.425633 13 H 3.674492 4.051168 4.413686 2.141648 3.043170 14 C 3.069985 3.007477 3.589544 1.315909 2.073434 15 H 3.007393 3.298274 3.314571 2.090376 3.040306 16 H 3.589580 3.314703 3.962273 2.092662 2.419692 11 12 13 14 15 11 C 0.000000 12 H 1.085196 0.000000 13 H 1.084269 1.752371 0.000000 14 C 2.492522 3.323298 2.685097 0.000000 15 H 2.741766 3.703620 2.541441 1.072242 0.000000 16 H 3.477364 4.210882 3.744189 1.073435 1.821701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164744 3.2134479 2.1702805 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 225.7616107250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 0.000019 -0.000001 Rot= 1.000000 -0.000001 0.000068 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152396 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001443464 -0.001078993 0.000091877 2 1 -0.000025412 -0.000140177 -0.000005673 3 6 -0.000802873 0.001069315 0.001474940 4 1 0.000350649 0.000266871 0.000331339 5 1 0.000343382 0.000238644 -0.000129638 6 6 -0.006002407 -0.000445623 0.000116288 7 1 -0.000468178 0.000058229 0.000305272 8 1 -0.000931210 0.000024413 -0.000114587 9 6 0.001452961 -0.001094784 -0.000079227 10 1 0.000022961 -0.000144219 0.000004164 11 6 0.000815612 0.001069826 -0.001461166 12 1 -0.000370185 0.000278662 -0.000332580 13 1 -0.000339185 0.000241487 0.000121107 14 6 0.005982936 -0.000421786 -0.000156355 15 1 0.000486105 0.000057127 -0.000277685 16 1 0.000928308 0.000021008 0.000111924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006002407 RMS 0.001370508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000092560 Magnitude of corrector gradient = 0.0094806206 Magnitude of analytic gradient = 0.0094951551 Magnitude of difference = 0.0026386654 Angle between gradients (degrees)= 15.9860 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002053 at pt 78 Maximum DWI gradient std dev = 0.138765939 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474935 0.015514 -0.286574 2 1 0 -1.936218 -0.090317 -1.253061 3 6 0 -0.745434 -1.193079 0.241478 4 1 0 -1.221665 -2.103670 -0.103722 5 1 0 -0.759669 -1.200205 1.324912 6 6 0 -1.499665 1.180454 0.326235 7 1 0 -1.036232 1.325714 1.282885 8 1 0 -1.980707 2.039169 -0.104036 9 6 0 1.474933 0.015191 0.286577 10 1 0 1.936213 -0.090759 1.253051 11 6 0 0.745171 -1.193234 -0.241483 12 1 0 1.221191 -2.103925 0.103697 13 1 0 0.759385 -1.200343 -1.324923 14 6 0 1.499927 1.180134 -0.326232 15 1 0 1.036554 1.325499 -1.282861 16 1 0 1.981170 2.038732 0.104041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076141 0.000000 3 C 1.507218 2.206286 0.000000 4 H 2.142084 2.425934 1.084037 0.000000 5 H 2.141603 3.043364 1.083551 1.752337 0.000000 6 C 1.316522 2.073551 2.491928 3.323796 2.685608 7 H 2.091000 3.040746 2.741059 3.703746 2.541361 8 H 2.093873 2.420114 3.477457 4.211801 3.745180 9 C 3.005033 3.744004 2.528236 3.451601 2.747503 10 H 3.744018 4.612626 3.070768 3.983069 2.916130 11 C 2.528236 3.070759 1.566893 2.171708 2.172138 12 H 3.451583 3.983044 2.171690 2.451646 2.496374 13 H 2.747482 2.916092 2.172129 2.496375 3.054365 14 C 3.194951 3.778908 3.316033 4.270824 3.673970 15 H 3.002703 3.292840 3.441268 4.271899 4.050441 16 H 4.023760 4.660526 4.230586 5.240306 4.415137 6 7 8 9 10 6 C 0.000000 7 H 1.072870 0.000000 8 H 1.074210 1.823349 0.000000 9 C 3.194941 3.002673 4.023744 0.000000 10 H 3.778919 3.292828 4.660531 1.076140 0.000000 11 C 3.316020 3.441248 4.230572 1.507213 2.206278 12 H 4.270799 4.271869 5.240280 2.142074 2.425925 13 H 3.673938 4.050415 4.415100 2.141603 3.043362 14 C 3.069734 3.007083 3.591953 1.316530 2.073560 15 H 3.007098 3.298407 3.317050 2.090985 3.040727 16 H 3.591967 3.317044 3.967337 2.093875 2.420119 11 12 13 14 15 11 C 0.000000 12 H 1.084021 0.000000 13 H 1.083557 1.752336 0.000000 14 C 2.491930 3.323789 2.685601 0.000000 15 H 2.741056 3.703725 2.541351 1.072839 0.000000 16 H 3.477453 4.211790 3.745170 1.074207 1.823320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163600 3.2124901 2.1699156 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 225.7403160798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000001 -0.000067 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152724 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001871048 -0.000077362 0.000381730 2 1 -0.000084327 -0.000203309 -0.000032442 3 6 0.001425695 0.001309892 0.000922938 4 1 -0.000259758 -0.000244490 0.000229086 5 1 0.000020081 0.000245006 0.000317552 6 6 -0.006145331 -0.000715507 0.000120151 7 1 -0.000744989 0.000086658 -0.000148140 8 1 -0.000464914 -0.000398989 0.000069266 9 6 0.001874225 -0.000068432 -0.000387451 10 1 0.000083336 -0.000202020 0.000033953 11 6 -0.001435056 0.001316127 -0.000931138 12 1 0.000265974 -0.000253261 -0.000226384 13 1 -0.000018538 0.000244259 -0.000313500 14 6 0.006155332 -0.000730418 -0.000096649 15 1 0.000733498 0.000089107 0.000128657 16 1 0.000465821 -0.000397263 -0.000067630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155332 RMS 0.001414152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099335 Magnitude of corrector gradient = 0.0094460695 Magnitude of analytic gradient = 0.0097975320 Magnitude of difference = 0.0026820647 Angle between gradients (degrees)= 15.8869 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001608 at pt 71 Maximum DWI gradient std dev = 0.083738737 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475057 0.015929 -0.286655 2 1 0 -1.936232 -0.090517 -1.253228 3 6 0 -0.743754 -1.193317 0.241209 4 1 0 -1.223909 -2.103705 -0.102771 5 1 0 -0.760839 -1.199862 1.325319 6 6 0 -1.499868 1.180243 0.325989 7 1 0 -1.037270 1.326109 1.282229 8 1 0 -1.977838 2.039125 -0.105294 9 6 0 1.475057 0.015608 0.286647 10 1 0 1.936253 -0.090945 1.253200 11 6 0 0.743491 -1.193478 -0.241214 12 1 0 1.223518 -2.103966 0.102728 13 1 0 0.760535 -1.200015 -1.325320 14 6 0 1.500127 1.179917 -0.325972 15 1 0 1.037489 1.325902 -1.282204 16 1 0 1.978318 2.038683 0.105303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076233 0.000000 3 C 1.508549 2.207151 0.000000 4 H 2.142367 2.425671 1.085209 0.000000 5 H 2.141661 3.043205 1.084264 1.752372 0.000000 6 C 1.315894 2.073444 2.492525 3.323297 2.685092 7 H 2.090365 3.040313 2.741784 3.703604 2.541417 8 H 2.092607 2.419681 3.477313 4.210874 3.744165 9 C 3.005303 3.744245 2.527189 3.453629 2.748716 10 H 3.744277 4.612843 3.069492 3.984530 2.917054 11 C 2.527188 3.069464 1.563531 2.172174 2.171883 12 H 3.453675 3.984547 2.172238 2.456039 2.499961 13 H 2.748675 2.916974 2.171853 2.499860 3.056218 14 C 3.195017 3.779203 3.314957 4.272279 3.674518 15 H 3.003337 3.293950 3.440942 4.274013 4.051252 16 H 4.021313 4.658627 4.227762 5.239936 4.413569 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073377 1.821614 0.000000 9 C 3.195012 3.003395 4.021284 0.000000 10 H 3.779228 3.294044 4.658628 1.076234 0.000000 11 C 3.314956 3.440975 4.227745 1.508547 2.207155 12 H 4.272318 4.274084 5.239957 2.142356 2.425660 13 H 3.674490 4.051261 4.413522 2.141662 3.043207 14 C 3.070021 3.007668 3.589315 1.315882 2.073422 15 H 3.007605 3.298627 3.314514 2.090366 3.040313 16 H 3.589345 3.314617 3.961758 2.092604 2.419660 11 12 13 14 15 11 C 0.000000 12 H 1.085223 0.000000 13 H 1.084259 1.752369 0.000000 14 C 2.492526 3.323279 2.685101 0.000000 15 H 2.741782 3.703597 2.541421 1.072252 0.000000 16 H 3.477317 4.210851 3.744174 1.073380 1.821645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164467 3.2134465 2.1702867 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 225.7616380797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000018 0.000000 Rot= 1.000000 -0.000001 0.000071 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152047 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001444282 -0.001120984 0.000063737 2 1 -0.000011627 -0.000140192 0.000003966 3 6 -0.000828623 0.001056110 0.001463194 4 1 0.000375424 0.000284566 0.000335375 5 1 0.000340625 0.000241970 -0.000117094 6 6 -0.005964698 -0.000432943 0.000166096 7 1 -0.000471697 0.000055753 0.000286576 8 1 -0.000961462 0.000051242 -0.000125358 9 6 0.001450681 -0.001131223 -0.000055862 10 1 0.000010697 -0.000142694 -0.000004038 11 6 0.000835556 0.001057897 -0.001457515 12 1 -0.000387356 0.000290711 -0.000335451 13 1 -0.000337938 0.000243612 0.000113474 14 6 0.005951799 -0.000418570 -0.000191084 15 1 0.000483087 0.000055028 -0.000270132 16 1 0.000959815 0.000049717 0.000124115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964698 RMS 0.001366582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100964 Magnitude of corrector gradient = 0.0094989140 Magnitude of analytic gradient = 0.0094679559 Magnitude of difference = 0.0027147913 Angle between gradients (degrees)= 16.4573 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002190 at pt 78 Maximum DWI gradient std dev = 0.144014996 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474919 0.015500 -0.286574 2 1 0 -1.936112 -0.090276 -1.253104 3 6 0 -0.745449 -1.193069 0.241477 4 1 0 -1.221545 -2.103671 -0.103758 5 1 0 -0.759683 -1.200209 1.324921 6 6 0 -1.499646 1.180461 0.326252 7 1 0 -1.036351 1.325655 1.282988 8 1 0 -1.980813 2.039189 -0.103999 9 6 0 1.474918 0.015177 0.286574 10 1 0 1.936126 -0.090715 1.253085 11 6 0 0.745187 -1.193227 -0.241482 12 1 0 1.221099 -2.103927 0.103726 13 1 0 0.759386 -1.200351 -1.324927 14 6 0 1.499906 1.180139 -0.326245 15 1 0 1.036644 1.325441 -1.282962 16 1 0 1.981282 2.038751 0.104003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076135 0.000000 3 C 1.507185 2.206265 0.000000 4 H 2.142080 2.425976 1.083997 0.000000 5 H 2.141595 3.043378 1.083561 1.752337 0.000000 6 C 1.316548 2.073557 2.491916 3.323819 2.685605 7 H 2.091022 3.040755 2.741048 3.703733 2.541317 8 H 2.093939 2.420137 3.477495 4.211862 3.745219 9 C 3.005002 3.743909 2.528226 3.451491 2.747503 10 H 3.743936 4.612506 3.070730 3.982951 2.916080 11 C 2.528225 3.070707 1.566922 2.171614 2.172165 12 H 3.451495 3.982933 2.171623 2.451440 2.496302 13 H 2.747469 2.916013 2.172143 2.496262 3.054385 14 C 3.194924 3.778788 3.316029 4.270738 3.673983 15 H 3.002779 3.292784 3.441317 4.271855 4.050525 16 H 4.023856 4.660523 4.230677 5.240317 4.415245 6 7 8 9 10 6 C 0.000000 7 H 1.072878 0.000000 8 H 1.074268 1.823423 0.000000 9 C 3.194916 3.002776 4.023835 0.000000 10 H 3.778814 3.292813 4.660534 1.076136 0.000000 11 C 3.316020 3.441315 4.230660 1.507180 2.206263 12 H 4.270734 4.271858 5.240305 2.142069 2.425966 13 H 3.673946 4.050506 4.415198 2.141596 3.043379 14 C 3.069701 3.007225 3.592041 1.316551 2.073557 15 H 3.007217 3.298698 3.317293 2.091009 3.040740 16 H 3.592063 3.317322 3.967551 2.093940 2.420135 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.083562 1.752335 0.000000 14 C 2.491917 3.323807 2.685604 0.000000 15 H 2.741043 3.703713 2.541311 1.072862 0.000000 16 H 3.477495 4.211847 3.745217 1.074267 1.823410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163344 3.2125100 2.1699351 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 225.7400978922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000018 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685152280 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870692 -0.000034078 0.000389938 2 1 -0.000089107 -0.000206099 -0.000034862 3 6 0.001457612 0.001319655 0.000932349 4 1 -0.000284299 -0.000262684 0.000224237 5 1 0.000019679 0.000243590 0.000309676 6 6 -0.006183704 -0.000721127 0.000104970 7 1 -0.000742284 0.000090858 -0.000157916 8 1 -0.000434946 -0.000430425 0.000083529 9 6 0.001876315 -0.000029965 -0.000391901 10 1 0.000087131 -0.000206010 0.000035329 11 6 -0.001462496 0.001324870 -0.000934447 12 1 0.000284596 -0.000267044 -0.000222417 13 1 -0.000017058 0.000243760 -0.000309274 14 6 0.006187948 -0.000728080 -0.000093623 15 1 0.000736442 0.000092857 0.000147369 16 1 0.000434864 -0.000430077 -0.000082957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006187948 RMS 0.001422764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000108966 Magnitude of corrector gradient = 0.0094453479 Magnitude of analytic gradient = 0.0098571969 Magnitude of difference = 0.0027813971 Angle between gradients (degrees)= 16.3896 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001717 at pt 71 Maximum DWI gradient std dev = 0.087230886 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475055 0.015946 -0.286652 2 1 0 -1.936233 -0.090497 -1.253236 3 6 0 -0.743737 -1.193328 0.241209 4 1 0 -1.224017 -2.103708 -0.102738 5 1 0 -0.760836 -1.199866 1.325315 6 6 0 -1.499881 1.180234 0.325985 7 1 0 -1.037301 1.326100 1.282258 8 1 0 -1.977686 2.039135 -0.105349 9 6 0 1.475055 0.015625 0.286647 10 1 0 1.936242 -0.090929 1.253215 11 6 0 0.743474 -1.193487 -0.241214 12 1 0 1.223605 -2.103968 0.102699 13 1 0 0.760541 -1.200015 -1.325320 14 6 0 1.500141 1.179909 -0.325971 15 1 0 1.037542 1.325893 -1.282232 16 1 0 1.978161 2.038694 0.105357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076244 0.000000 3 C 1.508578 2.207181 0.000000 4 H 2.142377 2.425679 1.085247 0.000000 5 H 2.141669 3.043220 1.084261 1.752371 0.000000 6 C 1.315868 2.073427 2.492537 3.323279 2.685094 7 H 2.090361 3.040322 2.741802 3.703601 2.541415 8 H 2.092559 2.419648 3.477291 4.210840 3.744149 9 C 3.005298 3.744247 2.527186 3.453720 2.748718 10 H 3.744269 4.612847 3.069483 3.984611 2.917048 11 C 2.527185 3.069464 1.563499 2.172257 2.171866 12 H 3.453751 3.984621 2.172300 2.456229 2.500039 13 H 2.748687 2.916988 2.171845 2.499968 3.056215 14 C 3.195019 3.779209 3.314957 4.272355 3.674519 15 H 3.003379 3.293986 3.440974 4.274111 4.051287 16 H 4.021179 4.658510 4.227665 5.239919 4.413465 6 7 8 9 10 6 C 0.000000 7 H 1.072248 0.000000 8 H 1.073339 1.821592 0.000000 9 C 3.195013 3.003417 4.021153 0.000000 10 H 3.779226 3.294050 4.658508 1.076243 0.000000 11 C 3.314953 3.440995 4.227650 1.508575 2.207181 12 H 4.272379 4.274157 5.239929 2.142367 2.425668 13 H 3.674494 4.051290 4.413424 2.141669 3.043219 14 C 3.070046 3.007720 3.589182 1.315861 2.073412 15 H 3.007673 3.298724 3.314419 2.090360 3.040318 16 H 3.589207 3.314498 3.961455 2.092556 2.419633 11 12 13 14 15 11 C 0.000000 12 H 1.085254 0.000000 13 H 1.084260 1.752369 0.000000 14 C 2.492537 3.323263 2.685098 0.000000 15 H 2.741801 3.703593 2.541417 1.072262 0.000000 16 H 3.477292 4.210820 3.744152 1.073339 1.821607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164313 3.2134518 2.1702885 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 225.7617045275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000019 0.000000 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685151622 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441795 -0.001158516 0.000045744 2 1 -0.000004251 -0.000140005 0.000008866 3 6 -0.000865577 0.001045431 0.001460399 4 1 0.000398234 0.000302017 0.000338931 5 1 0.000342518 0.000243741 -0.000113591 6 6 -0.005933559 -0.000419634 0.000202995 7 1 -0.000478167 0.000052728 0.000272471 8 1 -0.000983147 0.000071433 -0.000132934 9 6 0.001446428 -0.001164673 -0.000041212 10 1 0.000004049 -0.000141472 -0.000008144 11 6 0.000869012 0.001047932 -0.001459216 12 1 -0.000405680 0.000304817 -0.000338356 13 1 -0.000340633 0.000244689 0.000112640 14 6 0.005925561 -0.000412004 -0.000217120 15 1 0.000484668 0.000052403 -0.000264091 16 1 0.000982340 0.000071114 0.000132618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933559 RMS 0.001364194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110175 Magnitude of corrector gradient = 0.0095156951 Magnitude of analytic gradient = 0.0094514129 Magnitude of difference = 0.0028163200 Angle between gradients (degrees)= 17.0738 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002313 at pt 78 Maximum DWI gradient std dev = 0.146982852 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474909 0.015487 -0.286576 2 1 0 -1.936060 -0.090264 -1.253123 3 6 0 -0.745472 -1.193061 0.241479 4 1 0 -1.221442 -2.103672 -0.103789 5 1 0 -0.759676 -1.200208 1.324923 6 6 0 -1.499626 1.180468 0.326260 7 1 0 -1.036424 1.325627 1.283038 8 1 0 -1.980919 2.039193 -0.103962 9 6 0 1.474909 0.015164 0.286574 10 1 0 1.936085 -0.090700 1.253098 11 6 0 0.745209 -1.193220 -0.241483 12 1 0 1.221013 -2.103928 0.103752 13 1 0 0.759370 -1.200354 -1.324926 14 6 0 1.499886 1.180146 -0.326251 15 1 0 1.036695 1.325413 -1.283011 16 1 0 1.981393 2.038754 0.103966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076130 0.000000 3 C 1.507152 2.206240 0.000000 4 H 2.142076 2.425997 1.083959 0.000000 5 H 2.141589 3.043383 1.083561 1.752338 0.000000 6 C 1.316572 2.073568 2.491903 3.323839 2.685605 7 H 2.091035 3.040757 2.741038 3.703729 2.541296 8 H 2.093987 2.420159 3.477517 4.211904 3.745246 9 C 3.004984 3.743860 2.528227 3.451399 2.747484 10 H 3.743895 4.612445 3.070720 3.982860 2.916041 11 C 2.528227 3.070690 1.566966 2.171543 2.172178 12 H 3.451415 3.982846 2.171569 2.451256 2.496216 13 H 2.747443 2.915957 2.172148 2.496152 3.054374 14 C 3.194903 3.778724 3.316031 4.270664 3.673973 15 H 3.002823 3.292766 3.441352 4.271811 4.050560 16 H 4.023948 4.660562 4.230760 5.240324 4.415322 6 7 8 9 10 6 C 0.000000 7 H 1.072870 0.000000 8 H 1.074310 1.823463 0.000000 9 C 3.194897 3.002840 4.023923 0.000000 10 H 3.778757 3.292823 4.660576 1.076132 0.000000 11 C 3.316024 3.441362 4.230742 1.507148 2.206243 12 H 4.270672 4.271836 5.240321 2.142064 2.425987 13 H 3.673935 4.050547 4.415269 2.141591 3.043386 14 C 3.069664 3.007298 3.592127 1.316571 2.073563 15 H 3.007273 3.298853 3.317474 2.091024 3.040745 16 H 3.592153 3.317526 3.967764 2.093988 2.420151 11 12 13 14 15 11 C 0.000000 12 H 1.083958 0.000000 13 H 1.083559 1.752335 0.000000 14 C 2.491904 3.323825 2.685608 0.000000 15 H 2.741032 3.703710 2.541292 1.072864 0.000000 16 H 3.477519 4.211886 3.745249 1.074311 1.823462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163230 3.2125216 2.1699459 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 225.7399803602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 -0.000019 0.000000 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685151801 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001873568 0.000002264 0.000400583 2 1 -0.000092759 -0.000207060 -0.000036969 3 6 0.001497880 0.001329925 0.000934494 4 1 -0.000306721 -0.000279977 0.000220172 5 1 0.000015960 0.000242247 0.000308711 6 6 -0.006218196 -0.000730776 0.000081797 7 1 -0.000735651 0.000094394 -0.000155764 8 1 -0.000411659 -0.000452641 0.000092824 9 6 0.001880610 0.000002835 -0.000399803 10 1 0.000090288 -0.000207811 0.000036825 11 6 -0.001500055 0.001334605 -0.000933069 12 1 0.000303513 -0.000281710 -0.000218860 13 1 -0.000012738 0.000242954 -0.000310382 14 6 0.006218151 -0.000732008 -0.000079528 15 1 0.000734059 0.000095993 0.000151956 16 1 0.000410888 -0.000453234 -0.000092987 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218196 RMS 0.001431317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000119193 Magnitude of corrector gradient = 0.0094469009 Magnitude of analytic gradient = 0.0099164548 Magnitude of difference = 0.0028933313 Angle between gradients (degrees)= 16.9625 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001819 at pt 71 Maximum DWI gradient std dev = 0.089041782 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475054 0.015961 -0.286651 2 1 0 -1.936246 -0.090489 -1.253235 3 6 0 -0.743714 -1.193338 0.241208 4 1 0 -1.224112 -2.103711 -0.102704 5 1 0 -0.760845 -1.199864 1.325317 6 6 0 -1.499892 1.180228 0.325980 7 1 0 -1.037291 1.326106 1.282260 8 1 0 -1.977578 2.039137 -0.105389 9 6 0 1.475054 0.015639 0.286647 10 1 0 1.936247 -0.090923 1.253217 11 6 0 0.743452 -1.193497 -0.241212 12 1 0 1.223688 -2.103971 0.102669 13 1 0 0.760556 -1.200011 -1.325323 14 6 0 1.500152 1.179904 -0.325968 15 1 0 1.037549 1.325900 -1.282235 16 1 0 1.978049 2.038696 0.105398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076250 0.000000 3 C 1.508608 2.207208 0.000000 4 H 2.142386 2.425679 1.085282 0.000000 5 H 2.141673 3.043223 1.084264 1.752370 0.000000 6 C 1.315846 2.073414 2.492550 3.323263 2.685088 7 H 2.090359 3.040329 2.741821 3.703604 2.541417 8 H 2.092517 2.419621 3.477275 4.210808 3.744126 9 C 3.005297 3.744258 2.527177 3.453801 2.748732 10 H 3.744275 4.612863 3.069475 3.984684 2.917062 11 C 2.527177 3.069462 1.563455 2.172322 2.171857 12 H 3.453822 3.984691 2.172353 2.456401 2.500129 13 H 2.748706 2.917015 2.171841 2.500076 3.056232 14 C 3.195022 3.779227 3.314951 4.272422 3.674526 15 H 3.003383 3.294004 3.440980 4.274183 4.051300 16 H 4.021080 4.658435 4.227586 5.239912 4.413390 6 7 8 9 10 6 C 0.000000 7 H 1.072265 0.000000 8 H 1.073307 1.821571 0.000000 9 C 3.195014 3.003406 4.021057 0.000000 10 H 3.779239 3.294047 4.658432 1.076249 0.000000 11 C 3.314946 3.440991 4.227572 1.508605 2.207204 12 H 4.272436 4.274212 5.239917 2.142377 2.425667 13 H 3.674502 4.051298 4.413354 2.141672 3.043221 14 C 3.070065 3.007722 3.589086 1.315841 2.073404 15 H 3.007687 3.298727 3.314312 2.090355 3.040323 16 H 3.589108 3.314373 3.961239 2.092514 2.419610 11 12 13 14 15 11 C 0.000000 12 H 1.085285 0.000000 13 H 1.084265 1.752369 0.000000 14 C 2.492551 3.323250 2.685090 0.000000 15 H 2.741821 3.703596 2.541419 1.072270 0.000000 16 H 3.477275 4.210790 3.744125 1.073306 1.821577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164203 3.2134610 2.1702896 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 225.7618078787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000001 0.000020 0.000001 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685151171 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001437938 -0.001192024 0.000032702 2 1 0.000000366 -0.000139536 0.000011758 3 6 -0.000905780 0.001036675 0.001462190 4 1 0.000418748 0.000318085 0.000341957 5 1 0.000346683 0.000244679 -0.000114834 6 6 -0.005906942 -0.000408238 0.000231597 7 1 -0.000484459 0.000049702 0.000262263 8 1 -0.001001145 0.000088837 -0.000139353 9 6 0.001441523 -0.001195254 -0.000030511 10 1 -0.000000218 -0.000140299 -0.000010569 11 6 0.000907162 0.001039540 -0.001463615 12 1 -0.000423566 0.000318921 -0.000341013 13 1 -0.000345252 0.000245224 0.000115416 14 6 0.005902553 -0.000405345 -0.000237945 15 1 0.000487356 0.000049722 -0.000259700 16 1 0.001000910 0.000089310 0.000139657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005906942 RMS 0.001362732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000119756 Magnitude of corrector gradient = 0.0095317641 Magnitude of analytic gradient = 0.0094412856 Magnitude of difference = 0.0029246286 Angle between gradients (degrees)= 17.7262 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002431 at pt 78 Maximum DWI gradient std dev = 0.149062012 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474902 0.015474 -0.286578 2 1 0 -1.936032 -0.090261 -1.253132 3 6 0 -0.745498 -1.193054 0.241480 4 1 0 -1.221352 -2.103672 -0.103815 5 1 0 -0.759658 -1.200207 1.324920 6 6 0 -1.499607 1.180476 0.326266 7 1 0 -1.036474 1.325611 1.283067 8 1 0 -1.981022 2.039190 -0.103927 9 6 0 1.474902 0.015151 0.286574 10 1 0 1.936063 -0.090696 1.253104 11 6 0 0.745235 -1.193213 -0.241485 12 1 0 1.220933 -2.103929 0.103775 13 1 0 0.759347 -1.200355 -1.324921 14 6 0 1.499866 1.180152 -0.326254 15 1 0 1.036730 1.325397 -1.283040 16 1 0 1.981500 2.038751 0.103931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076126 0.000000 3 C 1.507121 2.206216 0.000000 4 H 2.142071 2.426009 1.083924 0.000000 5 H 2.141584 3.043384 1.083556 1.752339 0.000000 6 C 1.316593 2.073580 2.491889 3.323856 2.685607 7 H 2.091044 3.040757 2.741029 3.703728 2.541286 8 H 2.094027 2.420177 3.477532 4.211936 3.745268 9 C 3.004970 3.743832 2.528234 3.451319 2.747456 10 H 3.743871 4.612411 3.070724 3.982784 2.916005 11 C 2.528233 3.070688 1.567016 2.171487 2.172182 12 H 3.451343 3.982773 2.171522 2.451092 2.496126 13 H 2.747411 2.915910 2.172148 2.496048 3.054347 14 C 3.194886 3.778683 3.316035 4.270598 3.673954 15 H 3.002853 3.292764 3.441379 4.271771 4.050573 16 H 4.024035 4.660618 4.230838 5.240332 4.415383 6 7 8 9 10 6 C 0.000000 7 H 1.072858 0.000000 8 H 1.074345 1.823491 0.000000 9 C 3.194880 3.002883 4.024008 0.000000 10 H 3.778721 3.292840 4.660633 1.076128 0.000000 11 C 3.316029 3.441397 4.230819 1.507118 2.206221 12 H 4.270615 4.271809 5.240333 2.142059 2.425999 13 H 3.673914 4.050565 4.415326 2.141587 3.043389 14 C 3.069629 3.007340 3.592208 1.316590 2.073570 15 H 3.007303 3.298951 3.317625 2.091035 3.040747 16 H 3.592237 3.317694 3.967970 2.094028 2.420166 11 12 13 14 15 11 C 0.000000 12 H 1.083926 0.000000 13 H 1.083552 1.752336 0.000000 14 C 2.491890 3.323840 2.685613 0.000000 15 H 2.741022 3.703709 2.541283 1.072860 0.000000 16 H 3.477535 4.211918 3.745274 1.074347 1.823499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163189 3.2125291 2.1699528 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 225.7399057633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 -0.000021 -0.000001 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685151309 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877837 0.000034058 0.000411137 2 1 -0.000095744 -0.000207468 -0.000038748 3 6 0.001540413 0.001339571 0.000933338 4 1 -0.000327010 -0.000295988 0.000216578 5 1 0.000010678 0.000241117 0.000311246 6 6 -0.006249290 -0.000740294 0.000058201 7 1 -0.000728593 0.000097465 -0.000150562 8 1 -0.000391497 -0.000470871 0.000100149 9 6 0.001885740 0.000032091 -0.000408389 10 1 0.000093023 -0.000208808 0.000038232 11 6 -0.001540988 0.001343987 -0.000929806 12 1 0.000321726 -0.000296164 -0.000215560 13 1 -0.000007095 0.000242144 -0.000314150 14 6 0.006246086 -0.000737465 -0.000062583 15 1 0.000730149 0.000098741 0.000151742 16 1 0.000390241 -0.000472116 -0.000100825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249290 RMS 0.001439538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000129695 Magnitude of corrector gradient = 0.0094497782 Magnitude of analytic gradient = 0.0099734129 Magnitude of difference = 0.0030073075 Angle between gradients (degrees)= 17.5461 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001917 at pt 71 Maximum DWI gradient std dev = 0.090171517 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475055 0.015974 -0.286649 2 1 0 -1.936262 -0.090487 -1.253230 3 6 0 -0.743690 -1.193348 0.241206 4 1 0 -1.224196 -2.103715 -0.102672 5 1 0 -0.760861 -1.199858 1.325321 6 6 0 -1.499901 1.180222 0.325975 7 1 0 -1.037271 1.326119 1.282253 8 1 0 -1.977489 2.039135 -0.105423 9 6 0 1.475054 0.015652 0.286647 10 1 0 1.936258 -0.090923 1.253216 11 6 0 0.743427 -1.193506 -0.241211 12 1 0 1.223764 -2.103974 0.102638 13 1 0 0.760575 -1.200004 -1.325329 14 6 0 1.500161 1.179899 -0.325964 15 1 0 1.037541 1.325913 -1.282227 16 1 0 1.977958 2.038694 0.105432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076255 0.000000 3 C 1.508637 2.207231 0.000000 4 H 2.142395 2.425677 1.085314 0.000000 5 H 2.141675 3.043222 1.084271 1.752370 0.000000 6 C 1.315826 2.073403 2.492564 3.323250 2.685081 7 H 2.090356 3.040334 2.741839 3.703609 2.541421 8 H 2.092478 2.419597 3.477263 4.210779 3.744101 9 C 3.005297 3.744271 2.527166 3.453873 2.748749 10 H 3.744284 4.612882 3.069466 3.984750 2.917085 11 C 2.527166 3.069457 1.563407 2.172375 2.171852 12 H 3.453889 3.984755 2.172398 2.456555 2.500223 13 H 2.748727 2.917046 2.171840 2.500180 3.056258 14 C 3.195024 3.779247 3.314944 4.272482 3.674535 15 H 3.003374 3.294015 3.440975 4.274243 4.051306 16 H 4.020998 4.658379 4.227517 5.239909 4.413330 6 7 8 9 10 6 C 0.000000 7 H 1.072278 0.000000 8 H 1.073278 1.821551 0.000000 9 C 3.195016 3.003387 4.020977 0.000000 10 H 3.779255 3.294044 4.658375 1.076253 0.000000 11 C 3.314937 3.440979 4.227504 1.508634 2.207225 12 H 4.272490 4.274261 5.239911 2.142386 2.425665 13 H 3.674511 4.051300 4.413297 2.141674 3.043219 14 C 3.070081 3.007708 3.589008 1.315824 2.073397 15 H 3.007682 3.298698 3.314206 2.090351 3.040326 16 H 3.589028 3.314254 3.961064 2.092475 2.419590 11 12 13 14 15 11 C 0.000000 12 H 1.085314 0.000000 13 H 1.084274 1.752369 0.000000 14 C 2.492565 3.323239 2.685080 0.000000 15 H 2.741841 3.703600 2.541421 1.072276 0.000000 16 H 3.477262 4.210762 3.744097 1.073276 1.821549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164106 3.2134726 2.1702911 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 225.7619340501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000001 0.000021 0.000001 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685150714 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433484 -0.001222225 0.000022396 2 1 0.000003709 -0.000138847 0.000013724 3 6 -0.000946161 0.001029331 0.001466260 4 1 0.000437203 0.000332723 0.000344590 5 1 0.000351854 0.000245157 -0.000118496 6 6 -0.005883938 -0.000398869 0.000254576 7 1 -0.000489708 0.000046872 0.000254971 8 1 -0.001017080 0.000104621 -0.000145205 9 6 0.001436427 -0.001223388 -0.000021833 10 1 -0.000003398 -0.000139124 -0.000012256 11 6 0.000946361 0.001032370 -0.001469245 12 1 -0.000440482 0.000332412 -0.000343438 13 1 -0.000350698 0.000245462 0.000119989 14 6 0.005882179 -0.000399295 -0.000255370 15 1 0.000489973 0.000047168 -0.000256597 16 1 0.001017244 0.000105632 0.000145933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883938 RMS 0.001361909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000129454 Magnitude of corrector gradient = 0.0095472240 Magnitude of analytic gradient = 0.0094355847 Magnitude of difference = 0.0030324908 Angle between gradients (degrees)= 18.3724 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002548 at pt 78 Maximum DWI gradient std dev = 0.150787905 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474896 0.015462 -0.286580 2 1 0 -1.936015 -0.090262 -1.253136 3 6 0 -0.745524 -1.193047 0.241483 4 1 0 -1.221273 -2.103672 -0.103837 5 1 0 -0.759634 -1.200207 1.324915 6 6 0 -1.499589 1.180482 0.326270 7 1 0 -1.036510 1.325600 1.283087 8 1 0 -1.981121 2.039185 -0.103894 9 6 0 1.474896 0.015140 0.286575 10 1 0 1.936050 -0.090695 1.253105 11 6 0 0.745261 -1.193206 -0.241487 12 1 0 1.220860 -2.103929 0.103797 13 1 0 0.759321 -1.200355 -1.324915 14 6 0 1.499848 1.180158 -0.326257 15 1 0 1.036755 1.325387 -1.283060 16 1 0 1.981600 2.038745 0.103898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076122 0.000000 3 C 1.507092 2.206193 0.000000 4 H 2.142066 2.426018 1.083892 0.000000 5 H 2.141580 3.043385 1.083548 1.752340 0.000000 6 C 1.316612 2.073591 2.491875 3.323872 2.685611 7 H 2.091052 3.040756 2.741020 3.703729 2.541281 8 H 2.094062 2.420193 3.477543 4.211964 3.745288 9 C 3.004959 3.743813 2.528243 3.451249 2.747425 10 H 3.743855 4.612389 3.070733 3.982720 2.915971 11 C 2.528242 3.070694 1.567067 2.171440 2.172182 12 H 3.451277 3.982710 2.171481 2.450944 2.496037 13 H 2.747377 2.915870 2.172145 2.495950 3.054313 14 C 3.194870 3.778654 3.316041 4.270540 3.673931 15 H 3.002876 3.292768 3.441403 4.271733 4.050576 16 H 4.024117 4.660678 4.230912 5.240342 4.415434 6 7 8 9 10 6 C 0.000000 7 H 1.072847 0.000000 8 H 1.074376 1.823516 0.000000 9 C 3.194865 3.002916 4.024088 0.000000 10 H 3.778694 3.292857 4.660694 1.076125 0.000000 11 C 3.316036 3.441427 4.230892 1.507089 2.206199 12 H 4.270561 4.271781 5.240345 2.142054 2.426008 13 H 3.673891 4.050572 4.415375 2.141583 3.043391 14 C 3.069594 3.007366 3.592286 1.316607 2.073578 15 H 3.007321 3.299021 3.317758 2.091044 3.040748 16 H 3.592317 3.317839 3.968166 2.094063 2.420180 11 12 13 14 15 11 C 0.000000 12 H 1.083896 0.000000 13 H 1.083544 1.752336 0.000000 14 C 2.491876 3.323855 2.685618 0.000000 15 H 2.741013 3.703711 2.541278 1.072855 0.000000 16 H 3.477547 4.211944 3.745297 1.074379 1.823531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163178 3.2125343 2.1699576 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 225.7398416225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000001 -0.000022 -0.000001 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685150814 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882671 0.000062444 0.000420926 2 1 -0.000098287 -0.000207738 -0.000040265 3 6 0.001582576 0.001348388 0.000930571 4 1 -0.000345383 -0.000310680 0.000213330 5 1 0.000004780 0.000240180 0.000315503 6 6 -0.006277221 -0.000748733 0.000036569 7 1 -0.000722235 0.000100162 -0.000145350 8 1 -0.000373283 -0.000486908 0.000106525 9 6 0.001891120 0.000058674 -0.000416778 10 1 0.000095438 -0.000209495 0.000039518 11 6 -0.001582218 0.001352688 -0.000925733 12 1 0.000338862 -0.000309933 -0.000212482 13 1 -0.000000967 0.000241402 -0.000319171 14 6 0.006271705 -0.000743025 -0.000045785 15 1 0.000726102 0.000101187 0.000150186 16 1 0.000371681 -0.000488614 -0.000107564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006277221 RMS 0.001447300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000140235 Magnitude of corrector gradient = 0.0094535068 Magnitude of analytic gradient = 0.0100271889 Magnitude of difference = 0.0031186090 Angle between gradients (degrees)= 18.1148 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002014 at pt 71 Maximum DWI gradient std dev = 0.091013735 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475055 0.015986 -0.286649 2 1 0 -1.936276 -0.090488 -1.253226 3 6 0 -0.743665 -1.193357 0.241204 4 1 0 -1.224271 -2.103718 -0.102642 5 1 0 -0.760879 -1.199851 1.325327 6 6 0 -1.499908 1.180218 0.325970 7 1 0 -1.037250 1.326133 1.282242 8 1 0 -1.977413 2.039132 -0.105453 9 6 0 1.475054 0.015664 0.286648 10 1 0 1.936269 -0.090925 1.253213 11 6 0 0.743402 -1.193515 -0.241209 12 1 0 1.223834 -2.103977 0.102609 13 1 0 0.760596 -1.199996 -1.325336 14 6 0 1.500169 1.179895 -0.325960 15 1 0 1.037530 1.325927 -1.282217 16 1 0 1.977880 2.038691 0.105462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076259 0.000000 3 C 1.508665 2.207252 0.000000 4 H 2.142404 2.425673 1.085342 0.000000 5 H 2.141676 3.043219 1.084280 1.752370 0.000000 6 C 1.315809 2.073395 2.492578 3.323239 2.685071 7 H 2.090353 3.040339 2.741858 3.703614 2.541424 8 H 2.092442 2.419577 3.477253 4.210752 3.744075 9 C 3.005297 3.744283 2.527154 3.453937 2.748768 10 H 3.744294 4.612899 3.069457 3.984807 2.917109 11 C 2.527154 3.069450 1.563358 2.172419 2.171851 12 H 3.453950 3.984812 2.172439 2.456694 2.500314 13 H 2.748748 2.917075 2.171840 2.500278 3.056289 14 C 3.195025 3.779266 3.314934 4.272535 3.674545 15 H 3.003361 3.294024 3.440967 4.274295 4.051310 16 H 4.020926 4.658332 4.227454 5.239907 4.413279 6 7 8 9 10 6 C 0.000000 7 H 1.072288 0.000000 8 H 1.073252 1.821530 0.000000 9 C 3.195017 3.003366 4.020907 0.000000 10 H 3.779272 3.294042 4.658328 1.076257 0.000000 11 C 3.314927 3.440967 4.227442 1.508662 2.207245 12 H 4.272540 4.274306 5.239907 2.142395 2.425661 13 H 3.674521 4.051301 4.413247 2.141675 3.043215 14 C 3.070094 3.007690 3.588939 1.315809 2.073392 15 H 3.007671 3.298660 3.314108 2.090347 3.040329 16 H 3.588957 3.314145 3.960912 2.092439 2.419571 11 12 13 14 15 11 C 0.000000 12 H 1.085342 0.000000 13 H 1.084283 1.752369 0.000000 14 C 2.492580 3.323228 2.685070 0.000000 15 H 2.741860 3.703605 2.541424 1.072281 0.000000 16 H 3.477251 4.210735 3.744069 1.073249 1.821523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7164014 3.2134855 2.1702931 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 225.7620754940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= -0.000001 0.000022 0.000001 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685150262 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428807 -0.001249615 0.000013777 2 1 0.000006388 -0.000138023 0.000015218 3 6 -0.000985287 0.001023034 0.001471436 4 1 0.000453860 0.000346042 0.000346925 5 1 0.000357347 0.000245373 -0.000123304 6 6 -0.005864050 -0.000391104 0.000273480 7 1 -0.000493796 0.000044305 0.000249835 8 1 -0.001031472 0.000119098 -0.000150627 9 6 0.001431343 -0.001249326 -0.000014349 10 1 -0.000006003 -0.000137960 -0.000013578 11 6 0.000984815 0.001026142 -0.001475382 12 1 -0.000456235 0.000345062 -0.000345655 13 1 -0.000356366 0.000245534 0.000125361 14 6 0.005864197 -0.000393858 -0.000270313 15 1 0.000492150 0.000044813 -0.000254473 16 1 0.001031918 0.000120482 0.000151651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005864197 RMS 0.001361561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139065 Magnitude of corrector gradient = 0.0095619773 Magnitude of analytic gradient = 0.0094331730 Magnitude of difference = 0.0031364888 Angle between gradients (degrees)= 18.9927 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002661 at pt 78 Maximum DWI gradient std dev = 0.152349182 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474891 0.015451 -0.286581 2 1 0 -1.936004 -0.090264 -1.253137 3 6 0 -0.745550 -1.193041 0.241485 4 1 0 -1.221203 -2.103673 -0.103858 5 1 0 -0.759609 -1.200206 1.324910 6 6 0 -1.499572 1.180489 0.326273 7 1 0 -1.036538 1.325591 1.283103 8 1 0 -1.981213 2.039179 -0.103864 9 6 0 1.474891 0.015129 0.286575 10 1 0 1.936042 -0.090696 1.253105 11 6 0 0.745287 -1.193200 -0.241489 12 1 0 1.220794 -2.103929 0.103816 13 1 0 0.759294 -1.200356 -1.324909 14 6 0 1.499831 1.180164 -0.326259 15 1 0 1.036775 1.325379 -1.283076 16 1 0 1.981694 2.038739 0.103867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076119 0.000000 3 C 1.507064 2.206171 0.000000 4 H 2.142062 2.426025 1.083863 0.000000 5 H 2.141576 3.043386 1.083540 1.752341 0.000000 6 C 1.316629 2.073601 2.491863 3.323886 2.685615 7 H 2.091060 3.040757 2.741013 3.703730 2.541277 8 H 2.094093 2.420207 3.477553 4.211988 3.745307 9 C 3.004949 3.743798 2.528253 3.451186 2.747393 10 H 3.743843 4.612373 3.070745 3.982665 2.915940 11 C 2.528252 3.070703 1.567117 2.171402 2.172180 12 H 3.451216 3.982655 2.171446 2.450811 2.495953 13 H 2.747343 2.915834 2.172142 2.495860 3.054277 14 C 3.194855 3.778631 3.316047 4.270489 3.673907 15 H 3.002895 3.292773 3.441424 4.271699 4.050576 16 H 4.024193 4.660738 4.230981 5.240351 4.415479 6 7 8 9 10 6 C 0.000000 7 H 1.072837 0.000000 8 H 1.074405 1.823539 0.000000 9 C 3.194850 3.002941 4.024162 0.000000 10 H 3.778673 3.292871 4.660753 1.076122 0.000000 11 C 3.316043 3.441452 4.230960 1.507061 2.206178 12 H 4.270512 4.271753 5.240356 2.142049 2.426016 13 H 3.673867 4.050574 4.415418 2.141580 3.043392 14 C 3.069562 3.007385 3.592358 1.316623 2.073585 15 H 3.007333 3.299076 3.317877 2.091053 3.040750 16 H 3.592391 3.317967 3.968348 2.094094 2.420192 11 12 13 14 15 11 C 0.000000 12 H 1.083868 0.000000 13 H 1.083534 1.752336 0.000000 14 C 2.491863 3.323868 2.685623 0.000000 15 H 2.741005 3.703712 2.541275 1.072849 0.000000 16 H 3.477558 4.211968 3.745317 1.074408 1.823559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163179 3.2125381 2.1699613 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 225.7397747922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000023 -0.000001 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685150328 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001887666 0.000088010 0.000429835 2 1 -0.000100503 -0.000207994 -0.000041581 3 6 0.001623067 0.001356406 0.000927028 4 1 -0.000362033 -0.000324105 0.000210368 5 1 -0.000001210 0.000239392 0.000320515 6 6 -0.006302153 -0.000756071 0.000017467 7 1 -0.000716854 0.000102530 -0.000141028 8 1 -0.000356663 -0.000501344 0.000112280 9 6 0.001896477 0.000082960 -0.000424690 10 1 0.000097587 -0.000210048 0.000040683 11 6 -0.001622166 0.001360665 -0.000921349 12 1 0.000354765 -0.000322805 -0.000209620 13 1 0.000005180 0.000240735 -0.000324679 14 6 0.006294951 -0.000748315 -0.000030183 15 1 0.000722411 0.000103366 0.000148533 16 1 0.000354810 -0.000503382 -0.000113579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006302153 RMS 0.001454531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000150599 Magnitude of corrector gradient = 0.0094577896 Magnitude of analytic gradient = 0.0100772886 Magnitude of difference = 0.0032246813 Angle between gradients (degrees)= 18.6551 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002108 at pt 71 Maximum DWI gradient std dev = 0.091719725 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475055 0.015997 -0.286649 2 1 0 -1.936289 -0.090489 -1.253221 3 6 0 -0.743641 -1.193365 0.241202 4 1 0 -1.224337 -2.103721 -0.102614 5 1 0 -0.760898 -1.199844 1.325334 6 6 0 -1.499915 1.180214 0.325965 7 1 0 -1.037232 1.326147 1.282231 8 1 0 -1.977345 2.039128 -0.105480 9 6 0 1.475054 0.015675 0.286648 10 1 0 1.936280 -0.090927 1.253210 11 6 0 0.743378 -1.193523 -0.241207 12 1 0 1.223898 -2.103980 0.102582 13 1 0 0.760616 -1.199987 -1.325343 14 6 0 1.500175 1.179891 -0.325956 15 1 0 1.037518 1.325941 -1.282205 16 1 0 1.977811 2.038687 0.105489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076262 0.000000 3 C 1.508692 2.207271 0.000000 4 H 2.142412 2.425670 1.085369 0.000000 5 H 2.141676 3.043215 1.084289 1.752371 0.000000 6 C 1.315794 2.073389 2.492592 3.323229 2.685062 7 H 2.090351 3.040342 2.741875 3.703619 2.541426 8 H 2.092409 2.419559 3.477244 4.210727 3.744050 9 C 3.005297 3.744293 2.527142 3.453994 2.748787 10 H 3.744303 4.612915 3.069447 3.984858 2.917133 11 C 2.527142 3.069442 1.563311 2.172457 2.171850 12 H 3.454005 3.984863 2.172474 2.456820 2.500400 13 H 2.748769 2.917102 2.171841 2.500368 3.056320 14 C 3.195026 3.779283 3.314925 4.272582 3.674554 15 H 3.003349 3.294031 3.440959 4.274342 4.051314 16 H 4.020862 4.658290 4.227397 5.239905 4.413233 6 7 8 9 10 6 C 0.000000 7 H 1.072295 0.000000 8 H 1.073228 1.821509 0.000000 9 C 3.195017 3.003348 4.020844 0.000000 10 H 3.779288 3.294042 4.658286 1.076260 0.000000 11 C 3.314917 3.440955 4.227385 1.508688 2.207264 12 H 4.272585 4.274348 5.239904 2.142404 2.425657 13 H 3.674531 4.051303 4.413203 2.141675 3.043211 14 C 3.070105 3.007672 3.588878 1.315795 2.073387 15 H 3.007659 3.298624 3.314018 2.090344 3.040332 16 H 3.588894 3.314048 3.960778 2.092406 2.419555 11 12 13 14 15 11 C 0.000000 12 H 1.085367 0.000000 13 H 1.084292 1.752370 0.000000 14 C 2.492593 3.323219 2.685059 0.000000 15 H 2.741878 3.703610 2.541426 1.072285 0.000000 16 H 3.477241 4.210711 3.744043 1.073225 1.821498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163927 3.2134991 2.1702956 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 225.7622268503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000024 0.000001 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685149825 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001424123 -0.001274486 0.000006326 2 1 0.000008662 -0.000137133 0.000016436 3 6 -0.001022368 0.001017547 0.001477077 4 1 0.000468904 0.000358140 0.000349013 5 1 0.000362781 0.000245441 -0.000128548 6 6 -0.005846930 -0.000384530 0.000289247 7 1 -0.000496837 0.000042016 0.000246307 8 1 -0.001044482 0.000132324 -0.000155633 9 6 0.001426391 -0.001273179 -0.000007694 10 1 -0.000008245 -0.000136830 -0.000014687 11 6 0.001021519 0.001020673 -0.001481635 12 1 -0.000470744 0.000356769 -0.000347677 13 1 -0.000361919 0.000245513 0.000130967 14 6 0.005848453 -0.000388922 -0.000283255 15 1 0.000493809 0.000042682 -0.000253110 16 1 0.001045131 0.000133973 0.000156865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848453 RMS 0.001361573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000148407 Magnitude of corrector gradient = 0.0095758901 Magnitude of analytic gradient = 0.0094332517 Magnitude of difference = 0.0032347066 Angle between gradients (degrees)= 19.5762 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002771 at pt 78 Maximum DWI gradient std dev = 0.153801999 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474886 0.015441 -0.286582 2 1 0 -1.935996 -0.090266 -1.253137 3 6 0 -0.745574 -1.193035 0.241487 4 1 0 -1.221141 -2.103673 -0.103876 5 1 0 -0.759585 -1.200206 1.324904 6 6 0 -1.499556 1.180494 0.326275 7 1 0 -1.036560 1.325585 1.283117 8 1 0 -1.981298 2.039173 -0.103836 9 6 0 1.474887 0.015119 0.286575 10 1 0 1.936036 -0.090697 1.253104 11 6 0 0.745311 -1.193195 -0.241491 12 1 0 1.220733 -2.103930 0.103834 13 1 0 0.759269 -1.200356 -1.324903 14 6 0 1.499815 1.180170 -0.326261 15 1 0 1.036792 1.325372 -1.283090 16 1 0 1.981780 2.038733 0.103839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076116 0.000000 3 C 1.507039 2.206151 0.000000 4 H 2.142058 2.426031 1.083836 0.000000 5 H 2.141573 3.043387 1.083531 1.752341 0.000000 6 C 1.316644 2.073609 2.491851 3.323899 2.685619 7 H 2.091067 3.040757 2.741006 3.703732 2.541275 8 H 2.094121 2.420219 3.477561 4.212009 3.745324 9 C 3.004940 3.743787 2.528263 3.451130 2.747363 10 H 3.743833 4.612361 3.070757 3.982616 2.915911 11 C 2.528262 3.070714 1.567165 2.171369 2.172177 12 H 3.451162 3.982606 2.171415 2.450692 2.495874 13 H 2.747311 2.915802 2.172138 2.495778 3.054241 14 C 3.194842 3.778612 3.316054 4.270443 3.673883 15 H 3.002911 3.292779 3.441444 4.271669 4.050573 16 H 4.024262 4.660793 4.231044 5.240361 4.415519 6 7 8 9 10 6 C 0.000000 7 H 1.072829 0.000000 8 H 1.074430 1.823562 0.000000 9 C 3.194837 3.002962 4.024231 0.000000 10 H 3.778655 3.292884 4.660809 1.076119 0.000000 11 C 3.316050 3.441474 4.231023 1.507036 2.206159 12 H 4.270468 4.271727 5.240366 2.142045 2.426022 13 H 3.673843 4.050573 4.415457 2.141576 3.043393 14 C 3.069533 3.007398 3.592424 1.316637 2.073592 15 H 3.007342 3.299122 3.317984 2.091062 3.040752 16 H 3.592458 3.318080 3.968516 2.094122 2.420202 11 12 13 14 15 11 C 0.000000 12 H 1.083842 0.000000 13 H 1.083525 1.752337 0.000000 14 C 2.491851 3.323880 2.685627 0.000000 15 H 2.740998 3.703715 2.541273 1.072845 0.000000 16 H 3.477567 4.211989 3.745335 1.074434 1.823584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163181 3.2125409 2.1699641 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 225.7397016993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000024 -0.000001 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685149859 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001892595 0.000111069 0.000437892 2 1 -0.000102455 -0.000208261 -0.000042735 3 6 0.001661156 0.001363684 0.000923165 4 1 -0.000377093 -0.000336316 0.000207665 5 1 -0.000006998 0.000238716 0.000325737 6 6 -0.006324245 -0.000762480 0.000000855 7 1 -0.000712437 0.000104599 -0.000137738 8 1 -0.000341542 -0.000514373 0.000117509 9 6 0.001901658 0.000105108 -0.000432034 10 1 0.000099499 -0.000210529 0.000041737 11 6 -0.001659938 0.001367941 -0.000916922 12 1 0.000369363 -0.000334680 -0.000206977 13 1 0.000011079 0.000240138 -0.000330237 14 6 0.006315815 -0.000753259 -0.000016107 15 1 0.000719226 0.000105297 0.000147189 16 1 0.000339506 -0.000516652 -0.000118997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324245 RMS 0.001461190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000160604 Magnitude of corrector gradient = 0.0094623979 Magnitude of analytic gradient = 0.0101234187 Magnitude of difference = 0.0033239791 Angle between gradients (degrees)= 19.1593 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002197 at pt 71 Maximum DWI gradient std dev = 0.092345569 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475055 0.016007 -0.286649 2 1 0 -1.936301 -0.090492 -1.253218 3 6 0 -0.743618 -1.193373 0.241200 4 1 0 -1.224397 -2.103723 -0.102588 5 1 0 -0.760916 -1.199836 1.325340 6 6 0 -1.499920 1.180210 0.325961 7 1 0 -1.037217 1.326161 1.282219 8 1 0 -1.977284 2.039124 -0.105504 9 6 0 1.475054 0.015684 0.286649 10 1 0 1.936289 -0.090930 1.253207 11 6 0 0.743355 -1.193530 -0.241205 12 1 0 1.223956 -2.103982 0.102557 13 1 0 0.760635 -1.199979 -1.325350 14 6 0 1.500181 1.179888 -0.325953 15 1 0 1.037507 1.325954 -1.282194 16 1 0 1.977750 2.038684 0.105514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076264 0.000000 3 C 1.508716 2.207289 0.000000 4 H 2.142420 2.425667 1.085392 0.000000 5 H 2.141676 3.043211 1.084297 1.752371 0.000000 6 C 1.315781 2.073383 2.492604 3.323220 2.685052 7 H 2.090348 3.040345 2.741892 3.703624 2.541429 8 H 2.092379 2.419544 3.477237 4.210705 3.744026 9 C 3.005297 3.744303 2.527130 3.454045 2.748805 10 H 3.744311 4.612930 3.069437 3.984903 2.917155 11 C 2.527130 3.069433 1.563267 2.172490 2.171850 12 H 3.454055 3.984908 2.172505 2.456932 2.500479 13 H 2.748787 2.917127 2.171842 2.500450 3.056350 14 C 3.195026 3.779298 3.314915 4.272624 3.674563 15 H 3.003338 3.294039 3.440951 4.274385 4.051318 16 H 4.020805 4.658254 4.227344 5.239903 4.413193 6 7 8 9 10 6 C 0.000000 7 H 1.072299 0.000000 8 H 1.073206 1.821489 0.000000 9 C 3.195017 3.003333 4.020787 0.000000 10 H 3.779302 3.294044 4.658250 1.076262 0.000000 11 C 3.314906 3.440944 4.227334 1.508712 2.207280 12 H 4.272626 4.274387 5.239901 2.142412 2.425654 13 H 3.674539 4.051305 4.413164 2.141675 3.043207 14 C 3.070114 3.007657 3.588823 1.315782 2.073383 15 H 3.007647 3.298590 3.313937 2.090340 3.040334 16 H 3.588838 3.313963 3.960660 2.092376 2.419540 11 12 13 14 15 11 C 0.000000 12 H 1.085390 0.000000 13 H 1.084302 1.752371 0.000000 14 C 2.492606 3.323210 2.685050 0.000000 15 H 2.741894 3.703615 2.541429 1.072287 0.000000 16 H 3.477233 4.210688 3.744019 1.073203 1.821475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163848 3.2135126 2.1702983 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 225.7623832462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 0.000025 0.000001 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685149408 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419575 -0.001297010 -0.000000223 2 1 0.000010645 -0.000136227 0.000017472 3 6 -0.001056925 0.001012728 0.001482804 4 1 0.000482456 0.000369084 0.000350884 5 1 0.000367946 0.000245423 -0.000133820 6 6 -0.005832281 -0.000378854 0.000302485 7 1 -0.000499006 0.000040000 0.000243986 8 1 -0.001056174 0.000144306 -0.000160206 9 6 0.001421659 -0.001294985 -0.000001707 10 1 -0.000010214 -0.000135754 -0.000015650 11 6 0.001055866 0.001015847 -0.001487764 12 1 -0.000483974 0.000367482 -0.000349510 13 1 -0.000367168 0.000245438 0.000136480 14 6 0.005834794 -0.000384405 -0.000294474 15 1 0.000494982 0.000040781 -0.000252344 16 1 0.001056969 0.000146146 0.000161588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005834794 RMS 0.001361851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000157328 Magnitude of corrector gradient = 0.0095888456 Magnitude of analytic gradient = 0.0094351810 Magnitude of difference = 0.0033259826 Angle between gradients (degrees)= 20.1165 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002875 at pt 78 Maximum DWI gradient std dev = 0.155155980 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474882 0.015432 -0.286582 2 1 0 -1.935990 -0.090268 -1.253136 3 6 0 -0.745597 -1.193030 0.241489 4 1 0 -1.221085 -2.103674 -0.103892 5 1 0 -0.759562 -1.200205 1.324898 6 6 0 -1.499542 1.180500 0.326278 7 1 0 -1.036577 1.325579 1.283129 8 1 0 -1.981376 2.039168 -0.103810 9 6 0 1.474882 0.015110 0.286576 10 1 0 1.936032 -0.090699 1.253102 11 6 0 0.745334 -1.193190 -0.241493 12 1 0 1.220679 -2.103930 0.103849 13 1 0 0.759244 -1.200356 -1.324896 14 6 0 1.499801 1.180175 -0.326263 15 1 0 1.036805 1.325367 -1.283102 16 1 0 1.981859 2.038728 0.103813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076114 0.000000 3 C 1.507015 2.206133 0.000000 4 H 2.142054 2.426037 1.083812 0.000000 5 H 2.141570 3.043387 1.083523 1.752341 0.000000 6 C 1.316658 2.073617 2.491840 3.323910 2.685623 7 H 2.091074 3.040758 2.740999 3.703734 2.541273 8 H 2.094146 2.420229 3.477568 4.212028 3.745340 9 C 3.004932 3.743777 2.528273 3.451080 2.747334 10 H 3.743824 4.612351 3.070770 3.982573 2.915884 11 C 2.528272 3.070726 1.567210 2.171340 2.172174 12 H 3.451113 3.982563 2.171388 2.450586 2.495803 13 H 2.747281 2.915773 2.172134 2.495704 3.054207 14 C 3.194830 3.778595 3.316060 4.270402 3.673862 15 H 3.002924 3.292784 3.441461 4.271642 4.050569 16 H 4.024325 4.660845 4.231102 5.240370 4.415554 6 7 8 9 10 6 C 0.000000 7 H 1.072823 0.000000 8 H 1.074453 1.823583 0.000000 9 C 3.194826 3.002978 4.024292 0.000000 10 H 3.778639 3.292894 4.660861 1.076117 0.000000 11 C 3.316057 3.441494 4.231080 1.507013 2.206142 12 H 4.270428 4.271703 5.240376 2.142041 2.426028 13 H 3.673822 4.050571 4.415491 2.141574 3.043394 14 C 3.069507 3.007408 3.592485 1.316650 2.073598 15 H 3.007349 3.299160 3.318080 2.091069 3.040753 16 H 3.592520 3.318181 3.968669 2.094148 2.420211 11 12 13 14 15 11 C 0.000000 12 H 1.083818 0.000000 13 H 1.083516 1.752337 0.000000 14 C 2.491840 3.323891 2.685632 0.000000 15 H 2.740991 3.703717 2.541271 1.072841 0.000000 16 H 3.477574 4.212008 3.745352 1.074457 1.823608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7163181 3.2125430 2.1699663 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 225.7396229739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chairopt_initialIRC.chk" B after Tr= 0.000000 -0.000025 -0.000001 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685149415 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001897321 0.000131803 0.000445151 2 1 -0.000104182 -0.000208535 -0.000043756 3 6 0.001696420 0.001370274 0.000919251 4 1 -0.000390651 -0.000347356 0.000205208 5 1 -0.000012420 0.000238127 0.000330857 6 6 -0.006343671 -0.000768123 -0.000013479 7 1 -0.000708875 0.000106396 -0.000135377 8 1 -0.000327892 -0.000526066 0.000122239 9 6 0.001906569 0.000125189 -0.000438779 10 1 0.000101198 -0.000210959 0.000042685 11 6 -0.001695012 0.001374542 -0.000912615 12 1 0.000382625 -0.000345511 -0.000204557 13 1 0.000016586 0.000239602 -0.000335595 14 6 0.006334345 -0.000757849 -0.000003614 15 1 0.000716563 0.000106994 0.000146248 16 1 0.000325719 -0.000528527 -0.000123866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006343671 RMS 0.001467253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000170097 Magnitude of corrector gradient = 0.0094671420 Magnitude of analytic gradient = 0.0101654264 Magnitude of difference = 0.0034155678 Angle between gradients (degrees)= 19.6231 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002282 at pt 71 Maximum DWI gradient std dev = 0.092910840 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Wed Jan 21 14:31:04 2015. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1