Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6032. 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\IRC_iii)opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------- IRC_iii)opt ----------- 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412662 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= 3.61D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188668 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 231.7685434160 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\IRC_iii)opt.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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129430 0.003559373 -0.000446926 2 1 -0.000138807 0.000138059 0.000055590 3 6 0.012640015 -0.002319204 -0.001475706 4 1 0.000030124 0.000186798 0.000150484 5 1 -0.000455725 -0.000057976 -0.000233952 6 6 -0.012601501 -0.001255524 0.002267309 7 1 0.000434232 -0.000170075 -0.000475868 8 1 -0.000032903 -0.000078396 -0.000021139 9 6 -0.000122802 0.003558473 0.000478573 10 1 0.000164923 0.000137143 -0.000065669 11 6 -0.012662153 -0.002313381 0.001483713 12 1 -0.000011717 0.000188500 -0.000163016 13 1 0.000444169 -0.000071446 0.000225380 14 6 0.012578683 -0.001263005 -0.002256132 15 1 -0.000441452 -0.000161155 0.000468371 16 1 0.000045483 -0.000078184 0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.012662153 RMS 0.003799827 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 = 0.000006108 at pt 1 Maximum DWI gradient std dev = 0.024356757 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 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 0.013521 -0.277916 2 1 0 -1.806048 0.005418 -1.279131 3 6 0 -0.931199 -1.213415 0.250404 4 1 0 -1.301455 -2.123205 -0.193264 5 1 0 -0.840904 -1.282162 1.321463 6 6 0 -1.022325 1.200198 0.263119 7 1 0 -0.800760 1.273498 1.310243 8 1 0 -1.302824 2.127821 -0.202327 9 6 0 1.412348 0.013215 0.277999 10 1 0 1.805487 0.005031 1.279392 11 6 0 0.930990 -1.213613 -0.250459 12 1 0 1.300964 -2.123487 0.193284 13 1 0 0.840870 -1.282318 -1.321530 14 6 0 1.022659 1.199974 -0.263160 15 1 0 0.801342 1.273309 -1.310341 16 1 0 1.303213 2.127533 0.202370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.419897 2.142519 0.000000 4 H 2.141281 2.442285 1.077798 0.000000 5 H 2.136232 3.058178 1.077055 1.792724 0.000000 6 C 1.361297 2.102440 2.415365 3.366185 2.704647 7 H 2.117539 3.053439 2.706475 3.748176 2.556000 8 H 2.118490 2.432558 3.392186 4.251036 3.763415 9 C 2.878993 3.575302 2.645296 3.485843 2.800707 10 H 3.574980 4.425971 3.167471 4.043660 2.943131 11 C 2.645446 3.167898 1.928370 2.411315 2.369651 12 H 3.485903 4.043978 2.411233 2.630970 2.562852 13 H 2.801043 2.943847 2.369800 2.563129 3.132695 14 C 2.708821 3.234307 3.147341 4.055849 3.484953 15 H 2.748437 2.899483 3.409020 4.148002 4.019179 16 H 3.474855 4.045457 4.019557 5.000959 4.180386 6 7 8 9 10 6 C 0.000000 7 H 1.072816 0.000000 8 H 1.075083 1.808260 0.000000 9 C 2.708650 2.748033 3.474828 0.000000 10 H 3.233846 2.898703 4.045161 1.075831 0.000000 11 C 3.147330 3.408881 4.019630 1.419887 2.142494 12 H 4.055790 4.147812 5.000984 2.141279 2.442286 13 H 3.485038 4.019126 4.180560 2.136231 3.058194 14 C 2.111618 2.409535 2.504490 1.361290 2.102421 15 H 2.409748 3.071514 2.526935 2.117544 3.053450 16 H 2.504350 2.526551 2.637272 2.118484 2.432544 11 12 13 14 15 11 C 0.000000 12 H 1.077803 0.000000 13 H 1.077050 1.792740 0.000000 14 C 2.415361 3.366183 2.704620 0.000000 15 H 2.706463 3.748164 2.555956 1.072823 0.000000 16 H 3.392177 4.251030 3.763391 1.075078 1.808278 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): 4.5881867 4.0314120 2.4697589 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 231.7505898304 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\IRC_iii)opt.chk" B after Tr= 0.000010 0.000011 -0.000008 Rot= 1.000000 0.000000 -0.000055 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) = -231.623969672 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.64D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004402 0.005632660 -0.000721647 2 1 -0.000166430 0.000213731 0.000036077 3 6 0.022862430 -0.003812292 -0.003337321 4 1 0.000085382 0.000249696 0.000246038 5 1 -0.000534549 -0.000132545 -0.000230752 6 6 -0.022722618 -0.001872544 0.003952337 7 1 0.000828847 -0.000257886 -0.000664813 8 1 -0.000352199 -0.000021472 0.000008774 9 6 0.000012967 0.005633754 0.000713595 10 1 0.000176126 0.000213358 -0.000041095 11 6 -0.022871059 -0.003807798 0.003349672 12 1 -0.000084611 0.000252922 -0.000249521 13 1 0.000528958 -0.000131621 0.000228189 14 6 0.022710065 -0.001882038 -0.003948648 15 1 -0.000832798 -0.000258733 0.000668826 16 1 0.000355086 -0.000019191 -0.000009712 ------------------------------------------------------------------- Cartesian Forces: Max 0.022871059 RMS 0.006824841 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 = 0.000017076 at pt 18 Maximum DWI gradient std dev = 0.017248646 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.62862 # 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 -1.412390 0.019103 -0.278622 2 1 0 -1.808546 0.007580 -1.278734 3 6 0 -0.908142 -1.217087 0.246747 4 1 0 -1.300323 -2.121667 -0.190945 5 1 0 -0.846213 -1.283818 1.321165 6 6 0 -1.045296 1.198266 0.266826 7 1 0 -0.790509 1.270864 1.305684 8 1 0 -1.308689 2.128658 -0.202183 9 6 0 1.412290 0.018798 0.278698 10 1 0 1.808075 0.007194 1.278957 11 6 0 0.907924 -1.217279 -0.246796 12 1 0 1.299846 -2.121946 0.190947 13 1 0 0.846131 -1.283963 -1.321223 14 6 0 1.045621 1.198036 -0.266861 15 1 0 0.791051 1.270670 -1.305772 16 1 0 1.309097 2.128372 0.202209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.434728 2.153515 0.000000 4 H 2.145494 2.444436 1.078724 0.000000 5 H 2.139504 3.058311 1.078268 1.787368 0.000000 6 C 1.350073 2.095003 2.419327 3.361033 2.704071 7 H 2.112739 3.051475 2.706489 3.742869 2.555335 8 H 2.113485 2.430594 3.399409 4.250348 3.765562 9 C 2.879136 3.577639 2.629227 3.487180 2.807914 10 H 3.577373 4.429642 3.153119 4.044107 2.951904 11 C 2.629356 3.153472 1.881935 2.386921 2.353705 12 H 3.487236 4.044372 2.386858 2.628064 2.566208 13 H 2.808187 2.952490 2.353821 2.566426 3.137873 14 C 2.726140 3.253819 3.148618 4.065666 3.501493 15 H 2.734339 2.890333 3.389174 4.138192 4.013332 16 H 3.476594 4.051005 4.013754 5.002646 4.188133 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074698 1.810520 0.000000 9 C 2.725988 2.733988 3.476562 0.000000 10 H 3.253427 2.889674 4.050754 1.075778 0.000000 11 C 3.148608 3.389059 4.013808 1.434718 2.153492 12 H 4.065618 4.138040 5.002663 2.145490 2.444442 13 H 3.501550 4.013274 4.188255 2.139503 3.058326 14 C 2.157951 2.418589 2.532393 1.350067 2.094992 15 H 2.418776 3.053037 2.522491 2.112739 3.051481 16 H 2.532279 2.522166 2.648837 2.113480 2.430588 11 12 13 14 15 11 C 0.000000 12 H 1.078723 0.000000 13 H 1.078267 1.787381 0.000000 14 C 2.419319 3.361026 2.704033 0.000000 15 H 2.706470 3.742844 2.555273 1.072110 0.000000 16 H 3.399400 4.250342 3.765530 1.074696 1.810534 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): 4.5848638 4.0272643 2.4668491 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 231.7274330590 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\IRC_iii)opt.chk" B after Tr= 0.000001 0.000010 -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) = -231.628962717 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102727 0.006010715 -0.001189786 2 1 -0.000315244 0.000203384 0.000058083 3 6 0.029332670 -0.004493232 -0.004766803 4 1 0.000286272 0.000272415 0.000261380 5 1 -0.000358091 -0.000149188 -0.000300573 6 6 -0.029270704 -0.001583253 0.005350301 7 1 0.000919160 -0.000294613 -0.000776317 8 1 -0.000882208 0.000032942 0.000127241 9 6 -0.000085882 0.006011806 0.001181221 10 1 0.000322987 0.000203549 -0.000061374 11 6 -0.029342888 -0.004484921 0.004773373 12 1 -0.000284628 0.000272819 -0.000263036 13 1 0.000353572 -0.000148524 0.000301009 14 6 0.029261633 -0.001591853 -0.005343744 15 1 -0.000922540 -0.000295117 0.000777439 16 1 0.000883167 0.000033072 -0.000128411 ------------------------------------------------------------------- Cartesian Forces: Max 0.029342888 RMS 0.008736241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017511 at pt 28 Maximum DWI gradient std dev = 0.010886689 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94289 # 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 -1.412236 0.023578 -0.279578 2 1 0 -1.812003 0.008975 -1.278159 3 6 0 -0.885096 -1.220412 0.242769 4 1 0 -1.297078 -2.120112 -0.189052 5 1 0 -0.848268 -1.285129 1.319627 6 6 0 -1.068448 1.197104 0.270884 7 1 0 -0.782050 1.268540 1.300960 8 1 0 -1.319099 2.129475 -0.200560 9 6 0 1.412148 0.023274 0.279648 10 1 0 1.811595 0.008590 1.278357 11 6 0 0.884871 -1.220597 -0.242815 12 1 0 1.296615 -2.120389 0.189042 13 1 0 0.848149 -1.285269 -1.319677 14 6 0 1.068767 1.196868 -0.270914 15 1 0 0.782564 1.268343 -1.301044 16 1 0 1.319513 2.129188 0.200577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448528 2.164203 0.000000 4 H 2.148688 2.446286 1.079656 0.000000 5 H 2.142016 3.058101 1.079429 1.781779 0.000000 6 C 1.341031 2.089033 2.424623 3.356745 2.703669 7 H 2.108356 3.049453 2.706523 3.737425 2.554595 8 H 2.109436 2.429135 3.406852 4.249659 3.767250 9 C 2.879215 3.580798 2.612555 3.486214 2.811220 10 H 3.580569 4.434663 3.139272 4.043329 2.958088 11 C 2.612666 3.139573 1.835368 2.360703 2.334344 12 H 3.486269 4.043560 2.360658 2.621106 2.564450 13 H 2.811446 2.958582 2.334435 2.564620 3.137477 14 C 2.744459 3.274823 3.150348 4.075080 3.516412 15 H 2.722128 2.884148 3.370215 4.128324 4.005964 16 H 3.482326 4.060586 4.010225 5.005488 4.196321 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074430 1.812234 0.000000 9 C 2.744323 2.721813 3.482297 0.000000 10 H 3.274479 2.883570 4.060368 1.075730 0.000000 11 C 3.150337 3.370114 4.010268 1.448518 2.164182 12 H 4.075043 4.128201 5.005506 2.148685 2.446296 13 H 3.516448 4.005899 4.196411 2.142013 3.058117 14 C 2.204820 2.429289 2.564490 1.341026 2.089027 15 H 2.429461 3.036189 2.523807 2.108354 3.049458 16 H 2.564387 2.523514 2.668929 2.109433 2.429133 11 12 13 14 15 11 C 0.000000 12 H 1.079656 0.000000 13 H 1.079428 1.781791 0.000000 14 C 2.424612 3.356734 2.703624 0.000000 15 H 2.706499 3.737393 2.554522 1.071536 0.000000 16 H 3.406842 4.249654 3.767210 1.074429 1.812246 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): 4.5806727 4.0209881 2.4628080 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 231.6937389652 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\IRC_iii)opt.chk" B after Tr= 0.000000 0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000098 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) = -231.634829004 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275285 0.005139270 -0.001612390 2 1 -0.000461925 0.000112761 0.000086090 3 6 0.031988595 -0.004346092 -0.005686511 4 1 0.000570110 0.000261997 0.000219045 5 1 -0.000004830 -0.000124610 -0.000399838 6 6 -0.032461260 -0.000851804 0.006282492 7 1 0.000771738 -0.000260659 -0.000795541 8 1 -0.001564460 0.000068030 0.000311794 9 6 -0.000259652 0.005140579 0.001604290 10 1 0.000468136 0.000112977 -0.000088727 11 6 -0.031998075 -0.004337201 0.005692297 12 1 -0.000569034 0.000262375 -0.000220351 13 1 0.000001035 -0.000124017 0.000400278 14 6 0.032453819 -0.000860529 -0.006276663 15 1 -0.000774464 -0.000260960 0.000796319 16 1 0.001564983 0.000067883 -0.000312583 ------------------------------------------------------------------- Cartesian Forces: Max 0.032461260 RMS 0.009579125 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007887187 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25713 # 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 -1.411959 0.026926 -0.280754 2 1 0 -1.816435 0.009350 -1.277352 3 6 0 -0.862398 -1.223251 0.238537 4 1 0 -1.291485 -2.118670 -0.187684 5 1 0 -0.847013 -1.286036 1.317060 6 6 0 -1.091844 1.196601 0.275277 7 1 0 -0.775976 1.266798 1.296332 8 1 0 -1.334988 2.130221 -0.197255 9 6 0 1.411881 0.026624 0.280817 10 1 0 1.816074 0.008968 1.277531 11 6 0 0.862166 -1.223430 -0.238579 12 1 0 1.291029 -2.118946 0.187665 13 1 0 0.846865 -1.286171 -1.317105 14 6 0 1.092158 1.196358 -0.275302 15 1 0 0.776469 1.266599 -1.296413 16 1 0 1.335406 2.129932 0.197267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.461035 2.174262 0.000000 4 H 2.150991 2.447738 1.080535 0.000000 5 H 2.143838 3.057578 1.080459 1.776257 0.000000 6 C 1.334084 2.084527 2.430983 3.353388 2.703468 7 H 2.104508 3.047553 2.706795 3.732218 2.553906 8 H 2.106358 2.428270 3.414532 4.249125 3.768565 9 C 2.879138 3.584720 2.595442 3.482810 2.810601 10 H 3.584518 4.441008 3.126033 4.041117 2.961525 11 C 2.595537 3.126292 1.789346 2.332865 2.311974 12 H 3.482862 4.041319 2.332832 2.609649 2.557439 13 H 2.810788 2.961946 2.312046 2.557574 3.131780 14 C 2.763730 3.297424 3.152590 4.083974 3.529629 15 H 2.712484 2.881699 3.352806 4.118952 3.997734 16 H 3.492727 4.074980 4.009473 5.009926 4.205440 6 7 8 9 10 6 C 0.000000 7 H 1.071099 0.000000 8 H 1.074268 1.813504 0.000000 9 C 2.763606 2.712198 3.492702 0.000000 10 H 3.297116 2.881183 4.074789 1.075696 0.000000 11 C 3.152578 3.352714 4.009510 1.461024 2.174243 12 H 4.083945 4.118848 5.009945 2.150988 2.447753 13 H 3.529649 3.997663 4.205506 2.143835 3.057594 14 C 2.252332 2.442318 2.601774 1.334080 2.084524 15 H 2.442478 3.021987 2.532240 2.104505 3.047557 16 H 2.601679 2.531970 2.699380 2.106356 2.428271 11 12 13 14 15 11 C 0.000000 12 H 1.080535 0.000000 13 H 1.080457 1.776268 0.000000 14 C 2.430970 3.353375 2.703418 0.000000 15 H 2.706769 3.732181 2.553824 1.071102 0.000000 16 H 3.414520 4.249120 3.768521 1.074267 1.813513 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): 4.5760960 4.0118502 2.4575606 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 231.6472825669 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000126 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) = -231.640980514 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477085 0.003720932 -0.001870497 2 1 -0.000579706 -0.000024773 0.000118448 3 6 0.031388645 -0.003596052 -0.006012139 4 1 0.000839925 0.000223937 0.000150676 5 1 0.000368935 -0.000075632 -0.000466259 6 6 -0.033127931 -0.000153520 0.006711036 7 1 0.000469238 -0.000168583 -0.000741096 8 1 -0.002274702 0.000072584 0.000511864 9 6 -0.000463107 0.003722286 0.001863030 10 1 0.000584766 -0.000024568 -0.000120613 11 6 -0.031397190 -0.003587342 0.006017343 12 1 -0.000839229 0.000224294 -0.000151722 13 1 -0.000372113 -0.000075079 0.000466644 14 6 0.033121810 -0.000161915 -0.006706090 15 1 -0.000471470 -0.000168799 0.000741728 16 1 0.002275044 0.000072230 -0.000512354 ------------------------------------------------------------------- Cartesian Forces: Max 0.033127931 RMS 0.009578992 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= -0.0033140634 Current lowest Hessian eigenvalue = 0.0004406562 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006458678 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57136 # 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 -1.411551 0.029234 -0.282089 2 1 0 -1.821828 0.008510 -1.276241 3 6 0 -0.840531 -1.225485 0.234200 4 1 0 -1.283731 -2.117428 -0.186815 5 1 0 -0.842818 -1.286462 1.313797 6 6 0 -1.115635 1.196560 0.279956 7 1 0 -0.772749 1.265911 1.291994 8 1 0 -1.357114 2.130731 -0.192179 9 6 0 1.411483 0.028932 0.282147 10 1 0 1.821506 0.008129 1.276403 11 6 0 0.840293 -1.225657 -0.234239 12 1 0 1.283280 -2.117701 0.186788 13 1 0 0.842645 -1.286592 -1.313837 14 6 0 1.115945 1.196311 -0.279978 15 1 0 0.773225 1.265710 -1.292072 16 1 0 1.357534 2.130437 0.192187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.472052 2.183373 0.000000 4 H 2.152573 2.448675 1.081315 0.000000 5 H 2.145079 3.056748 1.081320 1.771085 0.000000 6 C 1.328951 2.081327 2.438048 3.350917 2.703452 7 H 2.101231 3.045891 2.707503 3.727594 2.553427 8 H 2.104123 2.427956 3.422402 4.248795 3.769571 9 C 2.878868 3.589330 2.578260 3.477206 2.806499 10 H 3.589151 4.448581 3.113588 4.037511 2.962430 11 C 2.578341 3.113812 1.744880 2.304123 2.287570 12 H 3.477253 4.037688 2.304099 2.594056 2.545860 13 H 2.806653 2.962789 2.287626 2.545966 3.121738 14 C 2.783938 3.321735 3.155515 4.092431 3.541333 15 H 2.705954 2.883591 3.337629 4.110752 3.989453 16 H 3.508251 4.094777 4.011915 5.016401 4.216012 6 7 8 9 10 6 C 0.000000 7 H 1.070795 0.000000 8 H 1.074196 1.814432 0.000000 9 C 2.783826 2.705693 3.508229 0.000000 10 H 3.321457 2.883127 4.094606 1.075685 0.000000 11 C 3.155502 3.337545 4.011946 1.472042 2.183357 12 H 4.092408 4.110665 5.016420 2.152571 2.448694 13 H 3.541339 3.989377 4.216059 2.145075 3.056766 14 C 2.300756 2.458274 2.645160 1.328948 2.081326 15 H 2.458424 3.011218 2.548798 2.101228 3.045894 16 H 2.645070 2.548546 2.741724 2.104121 2.427959 11 12 13 14 15 11 C 0.000000 12 H 1.081315 0.000000 13 H 1.081319 1.771094 0.000000 14 C 2.438034 3.350903 2.703399 0.000000 15 H 2.707475 3.727553 2.553339 1.070798 0.000000 16 H 3.422389 4.248790 3.769524 1.074196 1.814441 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): 4.5717909 3.9986651 2.4509159 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 231.5832937915 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000016 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=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) = -231.646987352 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612974 0.002295360 -0.001924695 2 1 -0.000655954 -0.000172928 0.000152845 3 6 0.028258593 -0.002527716 -0.005713144 4 1 0.001004896 0.000173951 0.000088649 5 1 0.000640734 -0.000013976 -0.000472289 6 6 -0.032142129 0.000253454 0.006673575 7 1 0.000104920 -0.000042679 -0.000639810 8 1 -0.002898178 0.000033688 0.000685098 9 6 -0.000600817 0.002296609 0.001917952 10 1 0.000660088 -0.000172773 -0.000154649 11 6 -0.028266045 -0.002519828 0.005717839 12 1 -0.001004494 0.000174288 -0.000089482 13 1 -0.000643337 -0.000013465 0.000472601 14 6 0.032137059 0.000245720 -0.006669500 15 1 -0.000106749 -0.000042870 0.000640379 16 1 0.002898441 0.000033165 -0.000685369 ------------------------------------------------------------------- Cartesian Forces: Max 0.032142129 RMS 0.008981729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005519959 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88556 # 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 -1.411073 0.030641 -0.283512 2 1 0 -1.828163 0.006327 -1.274754 3 6 0 -0.820146 -1.227019 0.229995 4 1 0 -1.274451 -2.116393 -0.186282 5 1 0 -0.836444 -1.286302 1.310251 6 6 0 -1.140080 1.196755 0.284865 7 1 0 -0.772736 1.266116 1.288083 8 1 0 -1.386069 2.130716 -0.185345 9 6 0 1.411013 0.030340 0.283566 10 1 0 1.827877 0.005947 1.274902 11 6 0 0.819903 -1.227186 -0.230030 12 1 0 1.274003 -2.116663 0.186249 13 1 0 0.836249 -1.286428 -1.310287 14 6 0 1.140386 1.196500 -0.284884 15 1 0 0.773196 1.265914 -1.288157 16 1 0 1.386491 2.130417 0.185352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.481416 2.191235 0.000000 4 H 2.153572 2.448940 1.081972 0.000000 5 H 2.145838 3.055593 1.082005 1.766497 0.000000 6 C 1.325259 2.079180 2.445414 3.349176 2.703550 7 H 2.098520 3.044524 2.708786 3.723820 2.553309 8 H 2.102517 2.428021 3.430330 4.248575 3.770266 9 C 2.878498 3.594607 2.561619 3.470005 2.799767 10 H 3.594449 4.457283 3.102267 4.032843 2.961379 11 C 2.561687 3.102460 1.703344 2.275724 2.262619 12 H 3.470047 4.032995 2.275706 2.575538 2.531179 13 H 2.799891 2.961683 2.262662 2.531261 3.108878 14 C 2.805205 3.347931 3.159467 4.100783 3.551988 15 H 2.703006 2.890296 3.325394 4.104508 3.982019 16 H 3.529201 4.120397 4.017912 5.025347 4.228570 6 7 8 9 10 6 C 0.000000 7 H 1.070607 0.000000 8 H 1.074193 1.815131 0.000000 9 C 2.805103 2.702769 3.529182 0.000000 10 H 3.347681 2.889877 4.120244 1.075694 0.000000 11 C 3.159452 3.325316 4.017937 1.481406 2.191221 12 H 4.100763 4.104434 5.025365 2.153570 2.448962 13 H 3.551983 3.981939 4.228600 2.145833 3.055611 14 C 2.350562 2.477723 2.695486 1.325256 2.079180 15 H 2.477864 3.004484 2.574199 2.098516 3.044526 16 H 2.695401 2.573965 2.797232 2.102515 2.428027 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082004 1.766505 0.000000 14 C 2.445399 3.349160 2.703494 0.000000 15 H 2.708757 3.723777 2.553217 1.070610 0.000000 16 H 3.430315 4.248570 3.770216 1.074193 1.815138 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): 4.5684751 3.9796846 2.4424913 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 231.4903173077 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000176 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) = -231.652560955 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566785 0.001139133 -0.001794370 2 1 -0.000688613 -0.000301943 0.000183702 3 6 0.023353300 -0.001388292 -0.004849212 4 1 0.001015133 0.000128926 0.000055281 5 1 0.000751851 0.000052992 -0.000416220 6 6 -0.030176273 0.000331701 0.006263129 7 1 -0.000251652 0.000089996 -0.000518262 8 1 -0.003350353 -0.000052866 0.000804199 9 6 -0.000556504 0.001140149 0.001788421 10 1 0.000691969 -0.000301861 -0.000185223 11 6 -0.023359569 -0.001381704 0.004853376 12 1 -0.001014941 0.000129222 -0.000055918 13 1 -0.000753914 0.000053434 0.000416471 14 6 0.030172046 0.000324816 -0.006259848 15 1 0.000250158 0.000089811 0.000518798 16 1 0.003350580 -0.000053513 -0.000804323 ------------------------------------------------------------------- Cartesian Forces: Max 0.030176273 RMS 0.008010939 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 = 0.000006363 at pt 33 Maximum DWI gradient std dev = 0.005029591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19971 # 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 -1.410697 0.031300 -0.284946 2 1 0 -1.835422 0.002755 -1.272852 3 6 0 -0.802076 -1.227786 0.226238 4 1 0 -1.264683 -2.115496 -0.185793 5 1 0 -0.828938 -1.285405 1.306888 6 6 0 -1.165484 1.196964 0.289937 7 1 0 -0.776281 1.267598 1.284694 8 1 0 -1.422191 2.129786 -0.176891 9 6 0 1.410645 0.031000 0.284995 10 1 0 1.835167 0.002375 1.272986 11 6 0 0.801828 -1.227947 -0.226270 12 1 0 1.264236 -2.115764 0.185755 13 1 0 0.828723 -1.285527 -1.306921 14 6 0 1.165787 1.196704 -0.289954 15 1 0 0.776726 1.267395 -1.284765 16 1 0 1.422615 2.129480 0.176898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488968 2.197567 0.000000 4 H 2.154039 2.448351 1.082499 0.000000 5 H 2.146181 3.054083 1.082519 1.762675 0.000000 6 C 1.322646 2.077802 2.452658 3.347917 2.703629 7 H 2.096351 3.043460 2.710708 3.721048 2.553643 8 H 2.101297 2.428199 3.438072 4.248212 3.770555 9 C 2.878333 3.600644 2.546396 3.462148 2.791581 10 H 3.600503 4.467048 3.092577 4.027714 2.959220 11 C 2.546451 3.092741 1.666515 2.249410 2.239034 12 H 3.462183 4.027845 2.249398 2.556067 2.515515 13 H 2.791679 2.959476 2.239066 2.515576 3.095131 14 C 2.827801 3.376220 3.164978 4.109586 3.562260 15 H 2.704142 2.902201 3.316877 4.101102 3.976382 16 H 3.555744 4.152052 4.027769 5.037155 4.243561 6 7 8 9 10 6 C 0.000000 7 H 1.070518 0.000000 8 H 1.074237 1.815709 0.000000 9 C 2.827709 2.703927 3.555728 0.000000 10 H 3.375994 2.901825 4.151915 1.075716 0.000000 11 C 3.164962 3.316804 4.027787 1.488959 2.197556 12 H 4.109570 4.101039 5.037172 2.154039 2.448377 13 H 3.562244 3.976299 4.243577 2.146176 3.054102 14 C 2.402312 2.501234 2.753372 1.322643 2.077804 15 H 2.501365 3.002324 2.608896 2.096347 3.043462 16 H 2.753293 2.608677 2.866720 2.101296 2.428206 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082518 1.762681 0.000000 14 C 2.452642 3.347900 2.703572 0.000000 15 H 2.710678 3.721002 2.553547 1.070521 0.000000 16 H 3.438058 4.248207 3.770504 1.074236 1.815715 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): 4.5668366 3.9526730 2.4317012 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 231.3475602449 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 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) = -231.657536428 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242367 0.000338644 -0.001528795 2 1 -0.000682356 -0.000392234 0.000203604 3 6 0.017533147 -0.000366020 -0.003594557 4 1 0.000874775 0.000098403 0.000058400 5 1 0.000707584 0.000119642 -0.000314431 6 6 -0.027686956 0.000174976 0.005590176 7 1 -0.000558599 0.000205433 -0.000395061 8 1 -0.003578801 -0.000178545 0.000856961 9 6 -0.000233957 0.000339322 0.001523686 10 1 0.000685045 -0.000392234 -0.000204892 11 6 -0.017538202 -0.000361009 0.003598141 12 1 -0.000874721 0.000098640 -0.000058851 13 1 -0.000709150 0.000119981 0.000314637 14 6 0.027683429 0.000169013 -0.005587585 15 1 0.000557386 0.000205257 0.000395570 16 1 0.003579007 -0.000179269 -0.000857002 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686956 RMS 0.006882778 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 = 0.000004330 at pt 33 Maximum DWI gradient std dev = 0.004928386 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51376 # 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 -1.410745 0.031367 -0.286300 2 1 0 -1.843535 -0.002127 -1.270572 3 6 0 -0.787226 -1.227754 0.223279 4 1 0 -1.255711 -2.114623 -0.184957 5 1 0 -0.821472 -1.283594 1.304176 6 6 0 -1.192030 1.197003 0.295069 7 1 0 -0.783697 1.270430 1.281918 8 1 0 -1.465161 2.127525 -0.167155 9 6 0 1.410701 0.031068 0.286343 10 1 0 1.843310 -0.002507 1.270693 11 6 0 0.786973 -1.227912 -0.223307 12 1 0 1.255265 -2.114889 0.184914 13 1 0 0.821242 -1.283713 -1.304206 14 6 0 1.192330 1.196737 -0.295083 15 1 0 0.784129 1.270224 -1.281985 16 1 0 1.465588 2.127212 0.167161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494602 2.202168 0.000000 4 H 2.153969 2.446781 1.082899 0.000000 5 H 2.146155 3.052229 1.082881 1.759741 0.000000 6 C 1.320808 2.076922 2.459364 3.346841 2.703512 7 H 2.094701 3.042674 2.713237 3.719288 2.554401 8 H 2.100246 2.428192 3.445277 4.247353 3.770264 9 C 2.878972 3.607651 2.533672 3.454833 2.783329 10 H 3.607527 4.477818 3.085130 4.022920 2.956919 11 C 2.533716 3.085269 1.636319 2.227170 2.218874 12 H 3.454862 4.023030 2.227162 2.538071 2.501327 13 H 2.783403 2.957132 2.218898 2.501372 3.082558 14 C 2.852046 3.406660 3.172617 4.119483 3.572824 15 H 2.709913 2.919525 3.312834 4.101416 3.973433 16 H 3.587685 4.189446 4.041548 5.051991 4.261108 6 7 8 9 10 6 C 0.000000 7 H 1.070513 0.000000 8 H 1.074301 1.816265 0.000000 9 C 2.851963 2.709718 3.587670 0.000000 10 H 3.406458 2.919188 4.189323 1.075743 0.000000 11 C 3.172599 3.312766 4.041562 1.494594 2.202159 12 H 4.119469 4.101362 5.052005 2.153969 2.446809 13 H 3.572800 3.973350 4.261111 2.146149 3.052248 14 C 2.456309 2.529238 2.818686 1.320805 2.076924 15 H 2.529361 3.005274 2.652756 2.094697 3.042676 16 H 2.818613 2.652553 2.949755 2.100246 2.428200 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759746 0.000000 14 C 2.459347 3.346823 2.703455 0.000000 15 H 2.713207 3.719241 2.554304 1.070516 0.000000 16 H 3.445263 4.247349 3.770213 1.074301 1.816270 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): 4.5674408 3.9155162 2.4179169 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 231.1281618149 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000066 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) = -231.661868048 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381849 -0.000127942 -0.001188929 2 1 -0.000646800 -0.000435523 0.000206377 3 6 0.011840273 0.000415775 -0.002235676 4 1 0.000641899 0.000082482 0.000091447 5 1 0.000563863 0.000179445 -0.000195735 6 6 -0.024983748 -0.000078842 0.004766470 7 1 -0.000793924 0.000285536 -0.000281235 8 1 -0.003566470 -0.000319943 0.000843713 9 6 0.000388467 -0.000127664 0.001184664 10 1 0.000648918 -0.000435599 -0.000207469 11 6 -0.011844153 0.000419186 0.002238646 12 1 -0.000641922 0.000082650 -0.000091725 13 1 -0.000564989 0.000179658 0.000195909 14 6 0.024980828 -0.000083900 -0.004764450 15 1 0.000792944 0.000285381 0.000281716 16 1 0.003566664 -0.000320700 -0.000843723 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983748 RMS 0.005808095 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 = 0.000002416 at pt 33 Maximum DWI gradient std dev = 0.005023871 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82770 # 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 -1.411654 0.031000 -0.287476 2 1 0 -1.852337 -0.008059 -1.268061 3 6 0 -0.776142 -1.226970 0.221362 4 1 0 -1.248625 -2.113677 -0.183382 5 1 0 -0.815007 -1.280747 1.302449 6 6 0 -1.219577 1.196752 0.300091 7 1 0 -0.795084 1.274475 1.279835 8 1 0 -1.513471 2.123666 -0.156747 9 6 0 1.411617 0.030701 0.287515 10 1 0 1.852138 -0.008440 1.268170 11 6 0 0.775886 -1.227125 -0.221388 12 1 0 1.248178 -2.113942 0.183337 13 1 0 0.814764 -1.280864 -1.302476 14 6 0 1.219874 1.196480 -0.300103 15 1 0 0.795504 1.274267 -1.279897 16 1 0 1.513901 2.123342 0.156754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498426 2.205067 0.000000 4 H 2.153382 2.444304 1.083193 0.000000 5 H 2.145817 3.050133 1.083122 1.757695 0.000000 6 C 1.319510 2.076308 2.465211 3.345674 2.703036 7 H 2.093527 3.042113 2.716239 3.718370 2.555400 8 H 2.099216 2.427777 3.451577 4.245695 3.769235 9 C 2.881228 3.615897 2.524362 3.449201 2.776300 10 H 3.615789 4.489499 3.080337 4.019174 2.955267 11 C 2.524396 3.080454 1.613944 2.210444 2.203609 12 H 3.449225 4.019265 2.210438 2.523591 2.490655 13 H 2.776355 2.955442 2.203626 2.490687 3.072750 14 C 2.878098 3.438944 3.182628 4.130890 3.584072 15 H 2.720691 2.942033 3.313614 4.105968 3.973708 16 H 3.624102 4.231374 4.058703 5.069475 4.280684 6 7 8 9 10 6 C 0.000000 7 H 1.070576 0.000000 8 H 1.074357 1.816858 0.000000 9 C 2.878023 2.720516 3.624088 0.000000 10 H 3.438764 2.941733 4.231263 1.075767 0.000000 11 C 3.182608 3.313550 4.058710 1.498419 2.205060 12 H 4.130877 4.105923 5.069486 2.153383 2.444334 13 H 3.584040 3.973625 4.280677 2.145811 3.050152 14 C 2.512201 2.561707 2.889879 1.319508 2.076312 15 H 2.561820 3.013669 2.704498 2.093522 3.042115 16 H 2.889813 2.704312 3.043562 2.099217 2.427786 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083121 1.757699 0.000000 14 C 2.465194 3.345656 2.702980 0.000000 15 H 2.716209 3.718324 2.555303 1.070579 0.000000 16 H 3.451563 4.245691 3.769186 1.074357 1.816863 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): 4.5705889 3.8675128 2.4008555 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 230.8127080538 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 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) = -231.665610725 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001201571 -0.000347730 -0.000838711 2 1 -0.000595097 -0.000436663 0.000190996 3 6 0.007264973 0.000919497 -0.001077543 4 1 0.000405586 0.000074802 0.000137686 5 1 0.000399703 0.000225281 -0.000091578 6 6 -0.022291867 -0.000314598 0.003904844 7 1 -0.000948849 0.000321945 -0.000184067 8 1 -0.003345150 -0.000440971 0.000774996 9 6 0.001206573 -0.000347848 0.000835228 10 1 0.000596734 -0.000436796 -0.000191913 11 6 -0.007267798 0.000921549 0.001079913 12 1 -0.000405643 0.000074911 -0.000137815 13 1 -0.000400471 0.000225366 0.000091729 14 6 0.022289484 -0.000318846 -0.003903270 15 1 0.000948059 0.000321822 0.000184511 16 1 0.003345333 -0.000441722 -0.000775006 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291867 RMS 0.004929980 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 = 0.000000841 at pt 32 Maximum DWI gradient std dev = 0.005246920 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14162 # 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 -1.413809 0.030341 -0.288400 2 1 0 -1.861596 -0.014675 -1.265530 3 6 0 -0.768539 -1.225548 0.220488 4 1 0 -1.243725 -2.112638 -0.180828 5 1 0 -0.809870 -1.276875 1.301765 6 6 0 -1.247723 1.196178 0.304813 7 1 0 -0.810147 1.279371 1.278464 8 1 0 -1.564647 2.118257 -0.146423 9 6 0 1.413777 0.030042 0.288434 10 1 0 1.861421 -0.015059 1.265627 11 6 0 0.768280 -1.225701 -0.220511 12 1 0 1.243277 -2.112901 0.180782 13 1 0 0.809617 -1.276991 -1.301789 14 6 0 1.248017 1.195900 -0.304823 15 1 0 0.810555 1.279162 -1.278521 16 1 0 1.565080 2.117923 0.146431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500866 2.206635 0.000000 4 H 2.152407 2.441268 1.083413 0.000000 5 H 2.145269 3.047996 1.083283 1.756363 0.000000 6 C 1.318583 2.075809 2.470118 3.344267 2.702150 7 H 2.092736 3.041711 2.719497 3.717962 2.556352 8 H 2.098166 2.426928 3.456797 4.243188 3.767473 9 C 2.885824 3.625586 2.518656 3.445809 2.771187 10 H 3.625492 4.501957 3.078034 4.016715 2.954536 11 C 2.518682 3.078132 1.598841 2.199180 2.193285 12 H 3.445827 4.016791 2.199177 2.513153 2.484142 13 H 2.771226 2.954680 2.193297 2.484164 3.066143 14 C 2.905876 3.472484 3.194662 4.143739 3.595920 15 H 2.736364 2.968935 3.318756 4.114523 3.977056 16 H 3.663449 4.275947 4.077998 5.088627 4.301143 6 7 8 9 10 6 C 0.000000 7 H 1.070696 0.000000 8 H 1.074377 1.817499 0.000000 9 C 2.905809 2.736206 3.663434 0.000000 10 H 3.472324 2.968668 4.275846 1.075790 0.000000 11 C 3.194640 3.318696 4.078000 1.500860 2.206631 12 H 4.143726 4.114483 5.088634 2.152409 2.441298 13 H 3.595884 3.976975 4.301128 2.145263 3.048014 14 C 2.569119 2.598039 2.964272 1.318581 2.075813 15 H 2.598142 3.027350 2.761758 2.092732 3.041712 16 H 2.964213 2.761589 3.143398 2.098167 2.426938 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756367 0.000000 14 C 2.470103 3.344249 2.702097 0.000000 15 H 2.719468 3.717917 2.556259 1.070698 0.000000 16 H 3.456784 4.243184 3.767427 1.074376 1.817503 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): 4.5762415 3.8101991 2.3808675 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 230.4039524959 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 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) = -231.668864090 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014733 -0.000433943 -0.000530391 2 1 -0.000539055 -0.000411879 0.000163587 3 6 0.004235069 0.001199759 -0.000275772 4 1 0.000234027 0.000068444 0.000180332 5 1 0.000274495 0.000253661 -0.000019445 6 6 -0.019759688 -0.000483019 0.003102850 7 1 -0.001027455 0.000319769 -0.000108971 8 1 -0.002994093 -0.000510861 0.000669496 9 6 0.002018389 -0.000434385 0.000527577 10 1 0.000540302 -0.000412045 -0.000164345 11 6 -0.004237027 0.001200839 0.000277613 12 1 -0.000234093 0.000068512 -0.000180346 13 1 -0.000274991 0.000253641 0.000019574 14 6 0.019757771 -0.000486595 -0.003101612 15 1 0.001026819 0.000319681 0.000109369 16 1 0.002994262 -0.000511578 -0.000669516 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759688 RMS 0.004261389 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 = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005695028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45568 # 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 -1.417374 0.029479 -0.289048 2 1 0 -1.871124 -0.021697 -1.263149 3 6 0 -0.763469 -1.223604 0.220468 4 1 0 -1.240485 -2.111554 -0.177235 5 1 0 -0.805731 -1.272082 1.301956 6 6 0 -1.276102 1.195305 0.309105 7 1 0 -0.828311 1.284692 1.277730 8 1 0 -1.616375 2.111612 -0.136802 9 6 0 1.417347 0.029179 0.289078 10 1 0 1.870970 -0.022083 1.263235 11 6 0 0.763207 -1.223755 -0.220488 12 1 0 1.240037 -2.111817 0.177189 13 1 0 0.805471 -1.272199 -1.301978 14 6 0 1.276393 1.195023 -0.309112 15 1 0 0.828709 1.284482 -1.277781 16 1 0 1.616812 2.111268 0.136810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.502469 2.207396 0.000000 4 H 2.151235 2.438118 1.083590 0.000000 5 H 2.144635 3.046029 1.083400 1.755486 0.000000 6 C 1.317913 2.075362 2.474221 3.342621 2.700926 7 H 2.092211 3.041410 2.722785 3.717701 2.556989 8 H 2.097155 2.425812 3.461034 4.240055 3.765176 9 C 2.893074 3.636763 2.515976 3.444453 2.767902 10 H 3.636681 4.515073 3.077545 4.015220 2.954441 11 C 2.515995 3.077627 1.589083 2.191995 2.186719 12 H 3.444468 4.015283 2.191993 2.505715 2.481013 13 H 2.767929 2.954559 2.186727 2.481028 3.062098 14 C 2.935180 3.506773 3.207998 4.157586 3.607962 15 H 2.756359 2.999235 3.327202 4.126236 3.982770 16 H 3.704253 4.321473 4.098061 5.108326 4.321266 6 7 8 9 10 6 C 0.000000 7 H 1.070860 0.000000 8 H 1.074354 1.818170 0.000000 9 C 2.935118 2.756217 3.704237 0.000000 10 H 3.506630 2.998998 4.321381 1.075817 0.000000 11 C 3.207975 3.327145 4.098059 1.502464 2.207393 12 H 4.157573 4.126201 5.108330 2.151237 2.438147 13 H 3.607923 3.982691 4.321244 2.144630 3.046046 14 C 2.626295 2.637402 3.039397 1.317912 2.075366 15 H 2.637496 3.045710 2.822129 2.092207 3.041411 16 H 3.039346 2.821977 3.244744 2.097157 2.425822 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083399 1.755489 0.000000 14 C 2.474207 3.342604 2.700877 0.000000 15 H 2.722758 3.717657 2.556901 1.070861 0.000000 16 H 3.461023 4.240051 3.765134 1.074354 1.818173 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): 4.5841820 3.7464279 2.3587276 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 229.9241476907 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000101 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) = -231.671716038 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002643065 -0.000472041 -0.000288446 2 1 -0.000483848 -0.000378637 0.000133315 3 6 0.002509350 0.001348457 0.000209553 4 1 0.000139857 0.000060802 0.000212018 5 1 0.000203186 0.000267436 0.000023169 6 6 -0.017450918 -0.000591238 0.002412967 7 1 -0.001045132 0.000293623 -0.000057006 8 1 -0.002600863 -0.000526314 0.000549575 9 6 0.002645680 -0.000472705 0.000286177 10 1 0.000484788 -0.000378814 -0.000133930 11 6 -0.002510645 0.001348931 -0.000208141 12 1 -0.000139920 0.000060848 -0.000211956 13 1 -0.000203489 0.000267348 -0.000023063 14 6 0.017449388 -0.000594282 -0.002411984 15 1 0.001044621 0.000293564 0.000057354 16 1 0.002601011 -0.000526979 -0.000549603 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450918 RMS 0.003737442 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 = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006133064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76986 # 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 -1.422286 0.028438 -0.289434 2 1 0 -1.880777 -0.029022 -1.261000 3 6 0 -0.759941 -1.221196 0.221100 4 1 0 -1.238124 -2.110487 -0.172610 5 1 0 -0.802011 -1.266454 1.302829 6 6 0 -1.304513 1.194171 0.312912 7 1 0 -0.848979 1.290118 1.277508 8 1 0 -1.667228 2.104091 -0.128238 9 6 0 1.422263 0.028137 0.289461 10 1 0 1.880640 -0.029412 1.261075 11 6 0 0.759677 -1.221347 -0.221119 12 1 0 1.237675 -2.110749 0.172566 13 1 0 0.801746 -1.266574 -1.302849 14 6 0 1.304802 1.193883 -0.312918 15 1 0 0.849367 1.289906 -1.277554 16 1 0 1.667670 2.103735 0.128247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503640 2.207753 0.000000 4 H 2.150015 2.435177 1.083746 0.000000 5 H 2.144013 3.044370 1.083492 1.754852 0.000000 6 C 1.317431 2.074965 2.477698 3.340794 2.699467 7 H 2.091846 3.041177 2.725917 3.717309 2.557129 8 H 2.096262 2.424649 3.464498 4.236598 3.762596 9 C 2.902857 3.649283 2.515456 3.444544 2.765914 10 H 3.649212 4.528700 3.078078 4.014102 2.954427 11 C 2.515471 3.078147 1.582655 2.187266 2.182504 12 H 3.444555 4.014155 2.187265 2.499745 2.480050 13 H 2.765933 2.954525 2.182509 2.480060 3.059672 14 C 2.965776 3.541507 3.221948 4.171933 3.619747 15 H 2.779944 3.032083 3.337884 4.140192 3.990038 16 H 3.745550 4.366937 4.117898 5.127750 4.340178 6 7 8 9 10 6 C 0.000000 7 H 1.071057 0.000000 8 H 1.074304 1.818847 0.000000 9 C 2.965720 2.779815 3.745532 0.000000 10 H 3.541380 3.031872 4.366852 1.075851 0.000000 11 C 3.221925 3.337830 4.117892 1.503637 2.207752 12 H 4.171920 4.140159 5.127750 2.150016 2.435204 13 H 3.619707 3.989963 4.340153 2.144007 3.044386 14 C 2.683317 2.679084 3.113768 1.317430 2.074968 15 H 2.679169 3.068016 2.883934 2.091842 3.041178 16 H 3.113724 2.883799 3.344746 2.096264 2.424659 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754854 0.000000 14 C 2.477686 3.340778 2.699422 0.000000 15 H 2.725893 3.717268 2.557049 1.071058 0.000000 16 H 3.464489 4.236595 3.762558 1.074304 1.818850 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): 4.5942405 3.6789338 2.3352446 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 229.4005531991 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 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=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) = -231.674227402 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003012907 -0.000498669 -0.000112008 2 1 -0.000429122 -0.000346678 0.000106106 3 6 0.001602096 0.001429701 0.000497988 4 1 0.000098807 0.000053096 0.000234349 5 1 0.000171709 0.000272759 0.000047346 6 6 -0.015373554 -0.000660443 0.001843524 7 1 -0.001021291 0.000257980 -0.000024159 8 1 -0.002224056 -0.000505652 0.000433398 9 6 0.003014761 -0.000499457 0.000110176 10 1 0.000429824 -0.000346851 -0.000106598 11 6 -0.001602909 0.001429836 -0.000496907 12 1 -0.000098863 0.000053129 -0.000234245 13 1 -0.000171882 0.000272639 -0.000047260 14 6 0.015372330 -0.000663075 -0.001842740 15 1 0.001020882 0.000257937 0.000024457 16 1 0.002224175 -0.000506252 -0.000433428 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373554 RMS 0.003299979 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 = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006332654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08413 # 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 -1.428335 0.027213 -0.289590 2 1 0 -1.890395 -0.036661 -1.259107 3 6 0 -0.757256 -1.218346 0.222277 4 1 0 -1.236061 -2.109463 -0.166921 5 1 0 -0.798211 -1.260000 1.304273 6 6 0 -1.332865 1.192798 0.316225 7 1 0 -0.871673 1.295471 1.277677 8 1 0 -1.716567 2.095957 -0.120892 9 6 0 1.428314 0.026910 0.289613 10 1 0 1.890274 -0.037054 1.259173 11 6 0 0.756991 -1.218497 -0.222294 12 1 0 1.235610 -2.109724 0.166880 13 1 0 0.797942 -1.260122 -1.304291 14 6 0 1.333152 1.192505 -0.316230 15 1 0 0.872052 1.295258 -1.277718 16 1 0 1.717012 2.095590 0.120902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504583 2.207914 0.000000 4 H 2.148814 2.432598 1.083890 0.000000 5 H 2.143448 3.043082 1.083572 1.754341 0.000000 6 C 1.317086 2.074628 2.480679 3.338821 2.697834 7 H 2.091573 3.040994 2.728780 3.716614 2.556665 8 H 2.095529 2.423594 3.467369 4.233033 3.759910 9 C 2.914776 3.662842 2.516330 3.445491 2.764613 10 H 3.662780 4.542598 3.078964 4.012804 2.953909 11 C 2.516341 3.079022 1.578160 2.183837 2.179629 12 H 3.445500 4.012847 2.183837 2.494110 2.480348 13 H 2.764626 2.953990 2.179632 2.480355 3.058155 14 C 2.997402 3.576468 3.236047 4.186423 3.630911 15 H 2.806442 3.066834 3.350051 4.155736 3.998225 16 H 3.786806 4.411838 4.136962 5.146451 4.357373 6 7 8 9 10 6 C 0.000000 7 H 1.071274 0.000000 8 H 1.074242 1.819511 0.000000 9 C 2.997350 2.806325 3.786786 0.000000 10 H 3.576354 3.066646 4.411759 1.075893 0.000000 11 C 3.236022 3.349999 4.136953 1.504580 2.207913 12 H 4.186409 4.155704 5.146448 2.148815 2.432622 13 H 3.630871 3.998154 4.357346 2.143444 3.043096 14 C 2.740008 2.722571 3.186717 1.317085 2.074631 15 H 2.722648 3.093643 2.946237 2.091569 3.040995 16 H 3.186681 2.946119 3.442083 2.095530 2.423603 11 12 13 14 15 11 C 0.000000 12 H 1.083890 0.000000 13 H 1.083572 1.754343 0.000000 14 C 2.480668 3.338806 2.697794 0.000000 15 H 2.728759 3.716577 2.556593 1.071276 0.000000 16 H 3.467362 4.233029 3.759877 1.074242 1.819513 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): 4.6063351 3.6097553 2.3110713 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 228.8559139404 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 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) = -231.676441580 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003139219 -0.000519501 0.000011500 2 1 -0.000373194 -0.000318228 0.000083382 3 6 0.001127311 0.001468203 0.000686771 4 1 0.000083268 0.000046975 0.000251659 5 1 0.000161958 0.000274596 0.000062004 6 6 -0.013515699 -0.000703533 0.001382272 7 1 -0.000973049 0.000221865 -0.000004522 8 1 -0.001889109 -0.000468374 0.000330457 9 6 0.003140537 -0.000520336 -0.000012974 10 1 0.000373716 -0.000318386 -0.000083770 11 6 -0.001127782 0.001468168 -0.000685941 12 1 -0.000083314 0.000047001 -0.000251541 13 1 -0.000162047 0.000274470 -0.000061937 14 6 0.013514706 -0.000705844 -0.001381648 15 1 0.000972724 0.000221827 0.000004770 16 1 0.001889193 -0.000468904 -0.000330483 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515699 RMS 0.002918430 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 = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006343107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39843 # 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 -1.435254 0.025790 -0.289545 2 1 0 -1.899764 -0.044646 -1.257488 3 6 0 -0.755009 -1.215065 0.223975 4 1 0 -1.234009 -2.108482 -0.160060 5 1 0 -0.793982 -1.252656 1.306265 6 6 0 -1.361110 1.191198 0.319057 7 1 0 -0.896066 1.300686 1.278153 8 1 0 -1.764205 2.087367 -0.114827 9 6 0 1.435236 0.025486 0.289565 10 1 0 1.899655 -0.045043 1.257545 11 6 0 0.754743 -1.215216 -0.223990 12 1 0 1.233557 -2.108743 0.160022 13 1 0 0.793712 -1.252782 -1.306281 14 6 0 1.361395 1.190900 -0.319060 15 1 0 0.896436 1.300472 -1.278189 16 1 0 1.764653 2.086988 0.114837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505376 2.207957 0.000000 4 H 2.147646 2.430432 1.084029 0.000000 5 H 2.142957 3.042182 1.083644 1.753902 0.000000 6 C 1.316841 2.074356 2.483244 3.336705 2.696041 7 H 2.091354 3.040856 2.731335 3.715520 2.555537 8 H 2.094954 2.422711 3.469772 4.229456 3.757205 9 C 2.928323 3.677025 2.518023 3.446861 2.763465 10 H 3.676972 4.556422 3.079685 4.010890 2.952353 11 C 2.518031 3.079734 1.574809 2.181089 2.177529 12 H 3.446867 4.010927 2.181088 2.488239 2.481466 13 H 2.763474 2.952421 2.177531 2.481471 3.057151 14 C 3.029785 3.611424 3.250034 4.200872 3.641195 15 H 2.835315 3.102984 3.363286 4.172527 4.006917 16 H 3.827724 4.455906 4.155017 5.164254 4.372567 6 7 8 9 10 6 C 0.000000 7 H 1.071504 0.000000 8 H 1.074178 1.820144 0.000000 9 C 3.029737 2.835208 3.827702 0.000000 10 H 3.611321 3.102816 4.455832 1.075939 0.000000 11 C 3.250010 3.363237 4.155005 1.505373 2.207957 12 H 4.200857 4.172495 5.164248 2.147647 2.430453 13 H 3.641157 4.006850 4.372539 2.142953 3.042195 14 C 2.796289 2.767539 3.258027 1.316840 2.074359 15 H 2.767608 3.122171 3.008592 2.091351 3.040857 16 H 3.257997 3.008488 3.536324 2.094955 2.422718 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753903 0.000000 14 C 2.483236 3.336691 2.696007 0.000000 15 H 2.731318 3.715488 2.555474 1.071505 0.000000 16 H 3.469766 4.229452 3.757176 1.074178 1.820146 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): 4.6203968 3.5402816 2.2866828 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 228.3062156875 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 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) = -231.678393390 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003076801 -0.000530623 0.000096728 2 1 -0.000315480 -0.000292311 0.000064420 3 6 0.000865865 0.001469838 0.000827516 4 1 0.000076555 0.000042977 0.000266743 5 1 0.000162031 0.000275112 0.000071576 6 6 -0.011861463 -0.000726043 0.001012451 7 1 -0.000912920 0.000189169 0.000006948 8 1 -0.001600936 -0.000426253 0.000243264 9 6 0.003077750 -0.000531453 -0.000097904 10 1 0.000315866 -0.000292450 -0.000064722 11 6 -0.000866097 0.001469731 -0.000826878 12 1 -0.000076592 0.000042996 -0.000266627 13 1 -0.000162066 0.000274997 -0.000071525 14 6 0.011860641 -0.000728101 -0.001011958 15 1 0.000912663 0.000189125 -0.000006745 16 1 0.001600984 -0.000426712 -0.000243287 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861463 RMS 0.002579096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006288823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71275 # 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 -1.442774 0.024167 -0.289323 2 1 0 -1.908616 -0.052993 -1.256168 3 6 0 -0.752972 -1.211374 0.226220 4 1 0 -1.231880 -2.107533 -0.151872 5 1 0 -0.789092 -1.244334 1.308828 6 6 0 -1.389226 1.189384 0.321426 7 1 0 -0.921960 1.305752 1.278892 8 1 0 -1.810145 2.078406 -0.110070 9 6 0 1.442758 0.023861 0.289341 10 1 0 1.908517 -0.053393 1.256218 11 6 0 0.752705 -1.211525 -0.226234 12 1 0 1.231427 -2.107794 0.151837 13 1 0 0.788821 -1.244463 -1.308842 14 6 0 1.389509 1.189081 -0.321428 15 1 0 0.922324 1.305537 -1.278923 16 1 0 1.810596 2.078016 0.110081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.506046 2.207903 0.000000 4 H 2.146513 2.428699 1.084163 0.000000 5 H 2.142542 3.041683 1.083711 1.753516 0.000000 6 C 1.316667 2.074143 2.485462 3.334432 2.694088 7 H 2.091173 3.040758 2.733605 3.713981 2.553721 8 H 2.094514 2.422003 3.471794 4.225899 3.754520 9 C 2.942982 3.691370 2.520122 3.448362 2.762033 10 H 3.691323 4.569748 3.079828 4.008030 2.949271 11 C 2.520128 3.079869 1.572189 2.178747 2.175920 12 H 3.448366 4.008062 2.178747 2.481959 2.483281 13 H 2.762039 2.949329 2.175922 2.483285 3.056469 14 C 3.062659 3.646110 3.263790 4.215222 3.650417 15 H 2.866165 3.140118 3.377412 4.190452 4.015874 16 H 3.868105 4.498931 4.171985 5.181130 4.385589 6 7 8 9 10 6 C 0.000000 7 H 1.071737 0.000000 8 H 1.074114 1.820736 0.000000 9 C 3.062614 2.866068 3.868082 0.000000 10 H 3.646018 3.139967 4.498862 1.075989 0.000000 11 C 3.263766 3.377365 4.171971 1.506044 2.207903 12 H 4.215206 4.190421 5.181122 2.146513 2.428717 13 H 3.650380 4.015811 4.385560 2.142538 3.041694 14 C 2.852127 2.813810 3.327666 1.316667 2.074145 15 H 2.813872 3.153380 3.070819 2.091171 3.040758 16 H 3.327642 3.070729 3.627428 2.094515 2.422009 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083711 1.753517 0.000000 14 C 2.485456 3.334419 2.694059 0.000000 15 H 2.733592 3.713953 2.553668 1.071738 0.000000 16 H 3.471790 4.225895 3.754496 1.074114 1.820738 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): 4.6363168 3.4714522 2.2624145 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 227.7619191556 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000121 0.000000 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=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) = -231.680112825 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886002 -0.000528862 0.000156229 2 1 -0.000256844 -0.000267618 0.000048368 3 6 0.000711972 0.001438295 0.000940052 4 1 0.000071816 0.000040979 0.000280124 5 1 0.000165722 0.000274470 0.000077489 6 6 -0.010394177 -0.000731737 0.000718521 7 1 -0.000848903 0.000160745 0.000013591 8 1 -0.001355836 -0.000384561 0.000170934 9 6 0.002886696 -0.000529656 -0.000157153 10 1 0.000257129 -0.000267737 -0.000048600 11 6 -0.000712037 0.001438168 -0.000939564 12 1 -0.000071843 0.000040992 -0.000280021 13 1 -0.000165723 0.000274376 -0.000077452 14 6 0.010393478 -0.000733591 -0.000718136 15 1 0.000848699 0.000160690 -0.000013429 16 1 0.001355852 -0.000384953 -0.000170953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394177 RMS 0.002275549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02707 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450645 0.022350 -0.288937 2 1 0 -1.916657 -0.061687 -1.255186 3 6 0 -0.751009 -1.207306 0.229059 4 1 0 -1.229679 -2.106602 -0.142198 5 1 0 -0.783372 -1.234949 1.311997 6 6 0 -1.417196 1.187367 0.323356 7 1 0 -0.949259 1.310680 1.279885 8 1 0 -1.854448 2.069127 -0.106642 9 6 0 1.450631 0.022042 0.288952 10 1 0 1.916566 -0.062091 1.255229 11 6 0 0.750743 -1.207457 -0.229071 12 1 0 1.229225 -2.106862 0.142166 13 1 0 0.783102 -1.235081 -1.312010 14 6 0 1.417477 1.187058 -0.323357 15 1 0 0.949616 1.310462 -1.279912 16 1 0 1.854901 2.068727 0.106654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506607 2.207750 0.000000 4 H 2.145413 2.427418 1.084293 0.000000 5 H 2.142206 3.041596 1.083775 1.753184 0.000000 6 C 1.316543 2.073980 2.487399 3.331987 2.691980 7 H 2.091025 3.040696 2.735652 3.711977 2.551230 8 H 2.094178 2.421444 3.473512 4.222359 3.751887 9 C 2.958269 3.705401 2.522320 3.449794 2.759967 10 H 3.705360 4.582115 3.079042 4.003959 2.944229 11 C 2.522324 3.079078 1.570077 2.176713 2.174662 12 H 3.449797 4.003986 2.176713 2.475293 2.485817 13 H 2.759970 2.944279 2.174663 2.485820 3.056020 14 C 3.095780 3.680233 3.277266 4.229475 3.658448 15 H 2.898709 3.177880 3.392384 4.209519 4.024967 16 H 3.907785 4.540695 4.187856 5.197108 4.396318 6 7 8 9 10 6 C 0.000000 7 H 1.071969 0.000000 8 H 1.074052 1.821281 0.000000 9 C 3.095738 2.898621 3.907761 0.000000 10 H 3.680150 3.177745 4.540631 1.076041 0.000000 11 C 3.277242 3.392339 4.187841 1.506605 2.207749 12 H 4.229459 4.209488 5.197098 2.145413 2.427434 13 H 3.658413 4.024909 4.396290 2.142203 3.041605 14 C 2.907509 2.861312 3.395659 1.316543 2.073981 15 H 2.861367 3.187206 3.132875 2.091023 3.040696 16 H 3.395640 3.132797 3.715476 2.094179 2.421449 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753185 0.000000 14 C 2.487394 3.331976 2.691956 0.000000 15 H 2.735642 3.711952 2.551185 1.071970 0.000000 16 H 3.473508 4.222354 3.751867 1.074052 1.821282 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): 4.6539492 3.4039215 2.2385083 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 227.2299097163 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000112 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=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) = -231.681626511 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618499 -0.000513724 0.000198973 2 1 -0.000199128 -0.000243354 0.000034930 3 6 0.000616139 0.001379808 0.001028689 4 1 0.000067302 0.000040798 0.000290963 5 1 0.000169834 0.000272060 0.000079809 6 6 -0.009096729 -0.000724845 0.000487547 7 1 -0.000785454 0.000136113 0.000017210 8 1 -0.001147996 -0.000345306 0.000111727 9 6 0.002619015 -0.000514461 -0.000199688 10 1 0.000199337 -0.000243452 -0.000035105 11 6 -0.000616088 0.001379690 -0.001028320 12 1 -0.000067320 0.000040805 -0.000290877 13 1 -0.000169813 0.000271989 -0.000079784 14 6 0.009096121 -0.000726528 -0.000487250 15 1 0.000785293 0.000136043 -0.000017084 16 1 0.001147987 -0.000345637 -0.000111743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096729 RMS 0.002004139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006314917 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34139 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458647 0.020352 -0.288392 2 1 0 -1.923598 -0.070686 -1.254579 3 6 0 -0.749032 -1.202897 0.232528 4 1 0 -1.227438 -2.105671 -0.130914 5 1 0 -0.776711 -1.224443 1.315795 6 6 0 -1.445005 1.185156 0.324874 7 1 0 -0.977915 1.315477 1.281143 8 1 0 -1.897176 2.059566 -0.104556 9 6 0 1.458634 0.020042 0.288405 10 1 0 1.923515 -0.071093 1.254616 11 6 0 0.748766 -1.203049 -0.232539 12 1 0 1.226983 -2.105931 0.130885 13 1 0 0.776441 -1.224578 -1.315807 14 6 0 1.445284 1.184842 -0.324874 15 1 0 0.978267 1.315256 -1.281167 16 1 0 1.897630 2.059156 0.104567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.507066 2.207486 0.000000 4 H 2.144349 2.426608 1.084419 0.000000 5 H 2.141955 3.041929 1.083835 1.752908 0.000000 6 C 1.316454 2.073852 2.489117 3.329358 2.689742 7 H 2.090907 3.040666 2.737551 3.709504 2.548112 8 H 2.093919 2.420996 3.474986 4.218821 3.749341 9 C 2.973756 3.718672 2.524379 3.451010 2.756998 10 H 3.718636 4.593075 3.077036 3.998463 2.936865 11 C 2.524381 3.077067 1.568338 2.174957 2.173678 12 H 3.451012 3.998487 2.174957 2.468344 2.489141 13 H 2.757000 2.936908 2.173679 2.489142 3.055751 14 C 3.128927 3.713498 3.290443 4.243648 3.665203 15 H 2.932733 3.215954 3.408214 4.229770 4.034133 16 H 3.946611 4.580970 4.202640 5.212225 4.404679 6 7 8 9 10 6 C 0.000000 7 H 1.072197 0.000000 8 H 1.073993 1.821777 0.000000 9 C 3.128888 2.932653 3.946586 0.000000 10 H 3.713423 3.215832 4.580910 1.076097 0.000000 11 C 3.290420 3.408171 4.202624 1.507065 2.207485 12 H 4.243631 4.229740 5.212213 2.144349 2.426622 13 H 3.665171 4.034079 4.404652 2.141952 3.041937 14 C 2.962422 2.910027 3.462041 1.316453 2.073853 15 H 2.910076 3.223675 3.194775 2.090906 3.040666 16 H 3.462026 3.194707 3.800565 2.093920 2.421000 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083835 1.752909 0.000000 14 C 2.489113 3.329348 2.689722 0.000000 15 H 2.737544 3.709483 2.548075 1.072198 0.000000 16 H 3.474983 4.218816 3.749324 1.073993 1.821778 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): 4.6731380 3.3381545 2.2151448 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 226.7149492910 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000095 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) = -231.682958366 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314509 -0.000486326 0.000230303 2 1 -0.000144570 -0.000219184 0.000024281 3 6 0.000553144 0.001301945 0.001091740 4 1 0.000063102 0.000042307 0.000297988 5 1 0.000172480 0.000267201 0.000078233 6 6 -0.007952113 -0.000709708 0.000309244 7 1 -0.000724591 0.000114402 0.000018539 8 1 -0.000971907 -0.000309247 0.000064176 9 6 0.002314899 -0.000486997 -0.000230846 10 1 0.000144724 -0.000219262 -0.000024410 11 6 -0.000553013 0.001301846 -0.001091463 12 1 -0.000063112 0.000042310 -0.000297919 13 1 -0.000172445 0.000267153 -0.000078217 14 6 0.007951572 -0.000711237 -0.000309017 15 1 0.000724461 0.000114321 -0.000018443 16 1 0.000971878 -0.000309523 -0.000064190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952113 RMS 0.001762178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006525545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65572 # 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 -1.466593 0.018196 -0.287689 2 1 0 -1.929198 -0.079921 -1.254374 3 6 0 -0.746979 -1.198184 0.236644 4 1 0 -1.225184 -2.104717 -0.117966 5 1 0 -0.769048 -1.212803 1.320214 6 6 0 -1.472637 1.182757 0.326014 7 1 0 -1.007899 1.320132 1.282689 8 1 0 -1.938395 2.049749 -0.103795 9 6 0 1.466581 0.017883 0.287700 10 1 0 1.929121 -0.080331 1.254407 11 6 0 0.746713 -1.198337 -0.236654 12 1 0 1.224728 -2.104976 0.117939 13 1 0 0.768780 -1.212939 -1.320224 14 6 0 1.472914 1.182437 -0.326013 15 1 0 1.008246 1.319907 -1.282709 16 1 0 1.938849 2.049329 0.103807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.507432 2.207100 0.000000 4 H 2.143325 2.426285 1.084541 0.000000 5 H 2.141793 3.042675 1.083893 1.752692 0.000000 6 C 1.316385 2.073748 2.490672 3.326535 2.687411 7 H 2.090820 3.040663 2.739381 3.706567 2.544449 8 H 2.093711 2.420622 3.476269 4.215265 3.746922 9 C 2.989078 3.730801 2.526119 3.451897 2.752946 10 H 3.730770 4.602240 3.073589 3.991388 2.926933 11 C 2.526120 3.073615 1.566885 2.173474 2.172919 12 H 3.451898 3.991408 2.173474 2.461243 2.493306 13 H 2.752947 2.926970 2.172920 2.493308 3.055622 14 C 3.161903 3.745634 3.303311 4.257745 3.670644 15 H 2.968054 3.254059 3.424913 4.251221 4.043340 16 H 3.984446 4.619541 4.216356 5.226508 4.410653 6 7 8 9 10 6 C 0.000000 7 H 1.072418 0.000000 8 H 1.073938 1.822225 0.000000 9 C 3.161867 2.967981 3.984422 0.000000 10 H 3.745566 3.253949 4.619485 1.076156 0.000000 11 C 3.303289 3.424873 4.216340 1.507431 2.207099 12 H 4.257729 4.251192 5.226495 2.143324 2.426296 13 H 3.670614 4.043291 4.410627 2.141791 3.042682 14 C 3.016854 2.959953 3.526846 1.316385 2.073749 15 H 2.959996 3.262838 3.256563 2.090819 3.040664 16 H 3.526834 3.256504 3.882799 2.093711 2.420625 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752693 0.000000 14 C 2.490670 3.326525 2.687394 0.000000 15 H 2.739376 3.706549 2.544418 1.072419 0.000000 16 H 3.476267 4.215260 3.746908 1.073938 1.822226 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): 4.6937437 3.2744700 2.1924569 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 226.2203997954 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 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=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) = -231.684129844 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003914 -0.000448318 0.000252769 2 1 -0.000095324 -0.000195049 0.000016750 3 6 0.000508251 0.001211761 0.001125927 4 1 0.000059666 0.000045339 0.000299985 5 1 0.000172395 0.000259373 0.000072585 6 6 -0.006943979 -0.000689942 0.000175545 7 1 -0.000666836 0.000094784 0.000017768 8 1 -0.000822852 -0.000276709 0.000027273 9 6 0.002004211 -0.000448920 -0.000253174 10 1 0.000095437 -0.000195110 -0.000016842 11 6 -0.000508068 0.001211684 -0.001125723 12 1 -0.000059670 0.000045338 -0.000299931 13 1 -0.000172352 0.000259343 -0.000072576 14 6 0.006943492 -0.000691329 -0.000175372 15 1 0.000666730 0.000094694 -0.000017698 16 1 0.000822811 -0.000276938 -0.000027285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943979 RMS 0.001547206 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006985370 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.97004 # 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 -1.474340 0.015910 -0.286829 2 1 0 -1.933296 -0.089303 -1.254576 3 6 0 -0.744810 -1.193204 0.241389 4 1 0 -1.222927 -2.103705 -0.103390 5 1 0 -0.760390 -1.200066 1.325203 6 6 0 -1.500075 1.180168 0.326819 7 1 0 -1.039164 1.324615 1.284541 8 1 0 -1.978180 2.039695 -0.104299 9 6 0 1.474329 0.015595 0.286838 10 1 0 1.933224 -0.089716 1.254604 11 6 0 0.744546 -1.193356 -0.241399 12 1 0 1.222471 -2.103964 0.103366 13 1 0 0.760124 -1.200203 -1.325213 14 6 0 1.500351 1.179842 -0.326818 15 1 0 1.039506 1.324385 -1.284557 16 1 0 1.978633 2.039265 0.104311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507708 2.206582 0.000000 4 H 2.142342 2.426452 1.084657 0.000000 5 H 2.141721 3.043807 1.083948 1.752536 0.000000 6 C 1.316329 2.073656 2.492111 3.323510 2.685036 7 H 2.090763 3.040683 2.741208 3.703174 2.540350 8 H 2.093532 2.420286 3.477403 4.211671 3.744668 9 C 3.003955 3.741507 2.527417 3.452376 2.747726 10 H 3.741479 4.609334 3.068576 3.982661 2.914346 11 C 2.527418 3.068599 1.565651 2.172264 2.172352 12 H 3.452377 3.982679 2.172263 2.454122 2.498330 13 H 2.747727 2.914378 2.172353 2.498331 3.055596 14 C 3.194546 3.776426 3.315864 4.271750 3.674790 15 H 3.004495 3.291954 3.442462 4.273823 4.052570 16 H 4.021191 4.656239 4.229041 5.239974 4.414304 6 7 8 9 10 6 C 0.000000 7 H 1.072630 0.000000 8 H 1.073887 1.822626 0.000000 9 C 3.194513 3.004429 4.021167 0.000000 10 H 3.776365 3.291856 4.656188 1.076218 0.000000 11 C 3.315843 3.442425 4.229025 1.507707 2.206582 12 H 4.271734 4.273794 5.239962 2.142341 2.426462 13 H 3.674762 4.052524 4.414281 2.141719 3.043813 14 C 3.070798 3.011074 3.590130 1.316329 2.073656 15 H 3.011113 3.304713 3.318298 2.090762 3.040683 16 H 3.590121 3.318247 3.962308 2.093532 2.420288 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752537 0.000000 14 C 2.492110 3.323501 2.685022 0.000000 15 H 2.741205 3.703159 2.540325 1.072630 0.000000 16 H 3.477402 4.211666 3.744657 1.073887 1.822627 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): 4.7156603 3.2130519 2.1705300 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 225.7484039618 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 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=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) = -231.685159941 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707847 -0.000401417 0.000267264 2 1 -0.000053122 -0.000171028 0.000012512 3 6 0.000471887 0.001114933 0.001128440 4 1 0.000057268 0.000049561 0.000296001 5 1 0.000168737 0.000248233 0.000063084 6 6 -0.006056848 -0.000668040 0.000079983 7 1 -0.000611922 0.000076636 0.000014992 8 1 -0.000696813 -0.000247784 0.000000252 9 6 0.001708077 -0.000401950 -0.000267564 10 1 0.000053206 -0.000171074 -0.000012576 11 6 -0.000471675 0.001114875 -0.001128292 12 1 -0.000057266 0.000049559 -0.000295959 13 1 -0.000168689 0.000248217 -0.000063080 14 6 0.006056407 -0.000669289 -0.000079853 15 1 0.000611835 0.000076541 -0.000014943 16 1 0.000696765 -0.000247973 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056848 RMS 0.001356652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007806169 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28437 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481792 0.013533 -0.285817 2 1 0 -1.935833 -0.098721 -1.255163 3 6 0 -0.742507 -1.187987 0.246703 4 1 0 -1.220660 -2.102597 -0.087333 5 1 0 -0.750817 -1.186325 1.330669 6 6 0 -1.527314 1.177383 0.327348 7 1 0 -1.071632 1.328868 1.286707 8 1 0 -2.016634 2.029414 -0.105945 9 6 0 1.481782 0.013216 0.285825 10 1 0 1.935765 -0.099135 1.255188 11 6 0 0.742244 -1.188140 -0.246712 12 1 0 1.220203 -2.102856 0.087310 13 1 0 0.750554 -1.186463 -1.330678 14 6 0 1.527587 1.177051 -0.327346 15 1 0 1.071970 1.328633 -1.286721 16 1 0 2.017085 2.028975 0.105957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507902 2.205931 0.000000 4 H 2.141400 2.427102 1.084768 0.000000 5 H 2.141730 3.045271 1.083999 1.752437 0.000000 6 C 1.316279 2.073565 2.493472 3.320281 2.682669 7 H 2.090734 3.040717 2.743081 3.699345 2.535952 8 H 2.093367 2.419956 3.478423 4.208020 3.742609 9 C 3.018202 3.750635 2.528217 3.452405 2.741367 10 H 3.750611 4.614231 3.061989 3.972308 2.899207 11 C 2.528217 3.062010 1.564590 2.171318 2.171949 12 H 3.452405 3.972324 2.171318 2.447103 2.504175 13 H 2.741368 2.899235 2.171950 2.504176 3.055632 14 C 3.226742 3.805748 3.328103 4.285623 3.677729 15 H 3.041874 3.329446 3.460794 4.297444 4.061810 16 H 4.056801 4.690981 4.240755 5.252641 4.415807 6 7 8 9 10 6 C 0.000000 7 H 1.072830 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.226711 3.041814 4.056778 0.000000 10 H 3.805693 3.329358 4.690933 1.076284 0.000000 11 C 3.328083 3.460759 4.240739 1.507902 2.205930 12 H 4.285608 4.297417 5.252629 2.141399 2.427110 13 H 3.677703 4.061768 4.415786 2.141729 3.045276 14 C 3.124267 3.063357 3.651992 1.316279 2.073565 15 H 3.063392 3.349263 3.380059 2.090734 3.040717 16 H 3.651984 3.380014 4.039281 2.093367 2.419958 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.083999 1.752437 0.000000 14 C 2.493471 3.320273 2.682658 0.000000 15 H 2.743079 3.699331 2.535931 1.072830 0.000000 16 H 3.478423 4.208015 3.742600 1.073840 1.822985 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): 4.7388254 3.1539465 2.1493959 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 225.2997914099 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686065104 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439880 -0.000347311 0.000273976 2 1 -0.000019070 -0.000147261 0.000011381 3 6 0.000437613 0.001015618 0.001098060 4 1 0.000055855 0.000054426 0.000285458 5 1 0.000161061 0.000233646 0.000050462 6 6 -0.005276046 -0.000645392 0.000017095 7 1 -0.000559254 0.000059574 0.000010496 8 1 -0.000590293 -0.000222341 -0.000017679 9 6 0.001440060 -0.000347779 -0.000274197 10 1 0.000019133 -0.000147295 -0.000011424 11 6 -0.000437389 0.001015577 -0.001097952 12 1 -0.000055848 0.000054424 -0.000285426 13 1 -0.000161012 0.000233641 -0.000050461 14 6 0.005275648 -0.000646507 -0.000016996 15 1 0.000559180 0.000059478 -0.000010462 16 1 0.000590242 -0.000222497 0.000017670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276046 RMS 0.001187739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009073104 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59870 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488904 0.011112 -0.284665 2 1 0 -1.936861 -0.108046 -1.256092 3 6 0 -0.740073 -1.182562 0.252483 4 1 0 -1.218358 -2.101345 -0.070050 5 1 0 -0.740488 -1.171732 1.336475 6 6 0 -1.554362 1.174388 0.327676 7 1 0 -1.105201 1.332813 1.289196 8 1 0 -2.053904 2.018909 -0.108539 9 6 0 1.488895 0.010792 0.284672 10 1 0 1.936796 -0.108462 1.256113 11 6 0 0.739810 -1.182715 -0.252492 12 1 0 1.217901 -2.101603 0.070030 13 1 0 0.740228 -1.171870 -1.336484 14 6 0 1.554634 1.174050 -0.327674 15 1 0 1.105535 1.332571 -1.289207 16 1 0 2.054354 2.018462 0.108551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508023 2.205151 0.000000 4 H 2.140497 2.428206 1.084871 0.000000 5 H 2.141809 3.046990 1.084046 1.752385 0.000000 6 C 1.316229 2.073467 2.494782 3.316852 2.680363 7 H 2.090732 3.040761 2.745033 3.695104 2.531403 8 H 2.093203 2.419611 3.479355 4.204297 3.740765 9 C 3.031738 3.758176 2.528523 3.451980 2.734009 10 H 3.758154 4.616969 3.053947 3.960466 2.881814 11 C 2.528523 3.053965 1.563667 2.170619 2.171686 12 H 3.451980 3.960479 2.170619 2.440283 2.510743 13 H 2.734008 2.881839 2.171686 2.510744 3.055688 14 C 3.258435 3.833572 3.340042 4.299310 3.679629 15 H 3.080013 3.366401 3.479795 4.321874 4.071062 16 H 4.091302 4.723779 4.251598 5.264536 4.415458 6 7 8 9 10 6 C 0.000000 7 H 1.073016 0.000000 8 H 1.073798 1.823302 0.000000 9 C 3.258407 3.079958 4.091280 0.000000 10 H 3.833522 3.366321 4.723735 1.076353 0.000000 11 C 3.340024 3.479763 4.251584 1.508023 2.205150 12 H 4.299296 4.321850 5.264525 2.140496 2.428213 13 H 3.679606 4.071025 4.415439 2.141808 3.046994 14 C 3.177317 3.116760 3.712594 1.316229 2.073467 15 H 3.116791 3.396397 3.441961 2.090732 3.040761 16 H 3.712588 3.441921 4.113989 2.093203 2.419612 11 12 13 14 15 11 C 0.000000 12 H 1.084871 0.000000 13 H 1.084046 1.752386 0.000000 14 C 2.494781 3.316845 2.680354 0.000000 15 H 2.745032 3.695092 2.531386 1.073016 0.000000 16 H 3.479355 4.204292 3.740758 1.073798 1.823302 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): 4.7632256 3.0970632 2.1290274 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8739539946 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\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859209 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206969 -0.000287609 0.000272994 2 1 0.000006525 -0.000123902 0.000012733 3 6 0.000401221 0.000916679 0.001035898 4 1 0.000055066 0.000059175 0.000268267 5 1 0.000149356 0.000215718 0.000035927 6 6 -0.004587662 -0.000622617 -0.000018053 7 1 -0.000508300 0.000043387 0.000004877 8 1 -0.000500116 -0.000199999 -0.000027556 9 6 0.001207114 -0.000288016 -0.000273157 10 1 -0.000006476 -0.000123925 -0.000012760 11 6 -0.000401000 0.000916650 -0.001035819 12 1 -0.000055056 0.000059173 -0.000268243 13 1 -0.000149309 0.000215719 -0.000035928 14 6 0.004587303 -0.000623603 0.000018128 15 1 0.000508237 0.000043295 -0.000004856 16 1 0.000500066 -0.000200127 0.000027549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587662 RMS 0.001037573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010810912 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91304 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495681 0.008700 -0.283395 2 1 0 -1.936524 -0.117133 -1.257310 3 6 0 -0.737530 -1.176953 0.258590 4 1 0 -1.215987 -2.099899 -0.051901 5 1 0 -0.729629 -1.156490 1.342455 6 6 0 -1.581254 1.171161 0.327900 7 1 0 -1.139757 1.336344 1.292019 8 1 0 -2.090177 2.008180 -0.111827 9 6 0 1.495672 0.008378 0.283401 10 1 0 1.936461 -0.117550 1.257328 11 6 0 0.737270 -1.177106 -0.258598 12 1 0 1.215530 -2.100157 0.051882 13 1 0 0.729372 -1.156628 -1.342463 14 6 0 1.581524 1.170818 -0.327897 15 1 0 1.140087 1.336095 -1.292028 16 1 0 2.090624 2.007724 0.111840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204259 0.000000 4 H 2.139627 2.429721 1.084967 0.000000 5 H 2.141937 3.048875 1.084088 1.752368 0.000000 6 C 1.316177 2.073357 2.496060 3.313231 2.678162 7 H 2.090753 3.040808 2.747075 3.690487 2.526850 8 H 2.093032 2.419234 3.480220 4.200489 3.739140 9 C 3.044577 3.764241 2.528402 3.451138 2.725890 10 H 3.764222 4.617729 3.044675 3.947369 2.862635 11 C 2.528402 3.044690 1.562856 2.170134 2.171540 12 H 3.451138 3.947381 2.170134 2.433731 2.517882 13 H 2.725890 2.862657 2.171541 2.517883 3.055728 14 C 3.289633 3.859959 3.351717 4.312751 3.680742 15 H 3.118749 3.402736 3.499325 4.346844 4.080358 16 H 4.124789 4.754735 4.261708 5.275703 4.413671 6 7 8 9 10 6 C 0.000000 7 H 1.073187 0.000000 8 H 1.073761 1.823581 0.000000 9 C 3.289608 3.118700 4.124770 0.000000 10 H 3.859914 3.402665 4.754695 1.076423 0.000000 11 C 3.351700 3.499296 4.261695 1.508082 2.204258 12 H 4.312739 4.346821 5.275693 2.139627 2.429728 13 H 3.680722 4.080325 4.413653 2.141936 3.048879 14 C 3.230051 3.171260 3.772167 1.316177 2.073357 15 H 3.171288 3.446010 3.504166 2.090753 3.040808 16 H 3.772162 3.504131 4.186779 2.093032 2.419235 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496060 3.313225 2.678154 0.000000 15 H 2.747075 3.690476 2.526836 1.073187 0.000000 16 H 3.480220 4.200484 3.739134 1.073761 1.823581 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): 4.7888939 3.0421902 2.1093418 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4688797556 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\IRC_iii)opt.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 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=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553728 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010329 -0.000223905 0.000264556 2 1 0.000024079 -0.000101093 0.000015655 3 6 0.000360569 0.000819928 0.000945546 4 1 0.000054307 0.000062994 0.000244930 5 1 0.000134043 0.000194879 0.000020992 6 6 -0.003978621 -0.000599883 -0.000030171 7 1 -0.000458655 0.000027992 -0.000001083 8 1 -0.000423531 -0.000180192 -0.000030661 9 6 0.001010450 -0.000224258 -0.000264678 10 1 -0.000024040 -0.000101110 -0.000015672 11 6 -0.000360361 0.000819908 -0.000945486 12 1 -0.000054296 0.000062993 -0.000244911 13 1 -0.000133999 0.000194884 -0.000020994 14 6 0.003978300 -0.000600745 0.000030227 15 1 0.000458599 0.000027907 0.000001095 16 1 0.000423484 -0.000180298 0.000030655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978621 RMS 0.000903350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012973964 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22739 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502160 0.006360 -0.282039 2 1 0 -1.935017 -0.125812 -1.258770 3 6 0 -0.734923 -1.171180 0.264852 4 1 0 -1.213514 -2.098212 -0.033320 5 1 0 -0.718523 -1.140838 1.348426 6 6 0 -1.608047 1.167675 0.328134 7 1 0 -1.175195 1.339326 1.295212 8 1 0 -2.125668 1.997221 -0.115500 9 6 0 1.502152 0.006037 0.282044 10 1 0 1.934957 -0.126230 1.258786 11 6 0 0.734664 -1.171333 -0.264860 12 1 0 1.213057 -2.098471 0.033302 13 1 0 0.718271 -1.140975 -1.348433 14 6 0 1.608314 1.167326 -0.328131 15 1 0 1.175522 1.339070 -1.295219 16 1 0 2.126112 1.996757 0.115512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203280 0.000000 4 H 2.138785 2.431595 1.085055 0.000000 5 H 2.142094 3.050837 1.084123 1.752371 0.000000 6 C 1.316122 2.073231 2.497317 3.309430 2.676094 7 H 2.090795 3.040853 2.749203 3.685530 2.522418 8 H 2.092851 2.418819 3.481035 4.196588 3.737720 9 C 3.056809 3.769035 2.527971 3.449951 2.717331 10 H 3.769018 4.616794 3.034483 3.933335 2.842256 11 C 2.527971 3.034496 1.562140 2.169818 2.171491 12 H 3.449951 3.933346 2.169818 2.427486 2.525394 13 H 2.717331 2.842276 2.171491 2.525394 3.055720 14 C 3.320394 3.885034 3.363182 4.325894 3.681390 15 H 3.157948 3.438410 3.519230 4.372047 4.089769 16 H 4.157413 4.784007 4.271258 5.286211 4.410955 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823825 0.000000 9 C 3.320371 3.157904 4.157395 0.000000 10 H 3.884994 3.438347 4.783972 1.076494 0.000000 11 C 3.363167 3.519204 4.271246 1.508092 2.203280 12 H 4.325883 4.372026 5.286201 2.138785 2.431601 13 H 3.681371 4.089739 4.410939 2.142093 3.050840 14 C 3.282630 3.226880 3.831000 1.316121 2.073231 15 H 3.226904 3.498030 3.566898 2.090795 3.040853 16 H 3.830995 3.566867 4.258051 2.092851 2.418819 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497317 3.309424 2.676088 0.000000 15 H 2.749203 3.685521 2.522406 1.073343 0.000000 16 H 3.481035 4.196584 3.737715 1.073727 1.823825 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): 4.8159034 2.9890291 2.0902141 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0814355117 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\IRC_iii)opt.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688158119 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846871 -0.000157692 0.000249285 2 1 0.000034763 -0.000078954 0.000019127 3 6 0.000315177 0.000726470 0.000833026 4 1 0.000052932 0.000065115 0.000216538 5 1 0.000115958 0.000171844 0.000007203 6 6 -0.003437037 -0.000577252 -0.000023933 7 1 -0.000410303 0.000013341 -0.000006570 8 1 -0.000358041 -0.000162254 -0.000028524 9 6 0.000846975 -0.000157997 -0.000249376 10 1 -0.000034730 -0.000078966 -0.000019136 11 6 -0.000314987 0.000726456 -0.000832979 12 1 -0.000052919 0.000065115 -0.000216523 13 1 -0.000115918 0.000171850 -0.000007206 14 6 0.003436751 -0.000577997 0.000023975 15 1 0.000410254 0.000013263 0.000006575 16 1 0.000357997 -0.000162341 0.000028520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437037 RMS 0.000782634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015487297 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54175 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508396 0.004165 -0.280641 2 1 0 -1.932536 -0.133882 -1.260456 3 6 0 -0.732309 -1.165262 0.271082 4 1 0 -1.210919 -2.096243 -0.014798 5 1 0 -0.707494 -1.125039 1.354202 6 6 0 -1.634814 1.163892 0.328519 7 1 0 -1.211448 1.341585 1.298855 8 1 0 -2.160592 1.986036 -0.119211 9 6 0 1.508388 0.003840 0.280645 10 1 0 1.932479 -0.134300 1.260469 11 6 0 0.732051 -1.165415 -0.271090 12 1 0 1.210462 -2.096502 0.014780 13 1 0 0.707245 -1.125176 -1.354210 14 6 0 1.635079 1.163536 -0.328516 15 1 0 1.211772 1.341321 -1.298860 16 1 0 2.161033 1.985563 0.119223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202248 0.000000 4 H 2.137962 2.433775 1.085136 0.000000 5 H 2.142256 3.052796 1.084151 1.752380 0.000000 6 C 1.316064 2.073089 2.498554 3.305455 2.674165 7 H 2.090855 3.040895 2.751394 3.680264 2.518187 8 H 2.092661 2.418367 3.481809 4.192586 3.736473 9 C 3.068555 3.772787 2.527373 3.448516 2.708694 10 H 3.772772 4.614477 3.023717 3.918733 2.821312 11 C 2.527373 3.023729 1.561506 2.169622 2.171519 12 H 3.448516 3.918743 2.169622 2.421562 2.533050 13 H 2.708694 2.821329 2.171519 2.533051 3.055647 14 C 3.350801 3.908924 3.374514 4.338696 3.681951 15 H 3.197510 3.473380 3.539368 4.397169 4.099421 16 H 4.189336 4.811743 4.280442 5.296146 4.407887 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824035 0.000000 9 C 3.350781 3.197471 4.189320 0.000000 10 H 3.908888 3.473324 4.811711 1.076563 0.000000 11 C 3.374501 3.539345 4.280432 1.508068 2.202248 12 H 4.338686 4.397151 5.296137 2.137961 2.433780 13 H 3.681935 4.099395 4.407873 2.142256 3.052798 14 C 3.335250 3.283710 3.889400 1.316064 2.073089 15 H 3.283731 3.552480 3.630436 2.090855 3.040895 16 H 3.889396 3.630409 4.328198 2.092661 2.418367 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498554 3.305450 2.674159 0.000000 15 H 2.751394 3.680255 2.518178 1.073482 0.000000 16 H 3.481810 4.192582 3.736469 1.073697 1.824035 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): 4.8443521 2.9372481 2.0715019 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7078919441 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\IRC_iii)opt.chk" B after Tr= 0.000000 0.000031 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=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680385 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710622 -0.000090301 0.000228241 2 1 0.000040293 -0.000057559 0.000022326 3 6 0.000266062 0.000636920 0.000706130 4 1 0.000050370 0.000064979 0.000184682 5 1 0.000096247 0.000147547 -0.000004118 6 6 -0.002952651 -0.000554918 -0.000004033 7 1 -0.000363615 -0.000000634 -0.000011021 8 1 -0.000301527 -0.000145506 -0.000022808 9 6 0.000710714 -0.000090565 -0.000228310 10 1 -0.000040264 -0.000057568 -0.000022329 11 6 -0.000265893 0.000636909 -0.000706093 12 1 -0.000050357 0.000064980 -0.000184670 13 1 -0.000096213 0.000147553 0.000004115 14 6 0.002952397 -0.000555554 0.000004063 15 1 0.000363570 -0.000000703 0.000011020 16 1 0.000301488 -0.000145579 0.000022805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952651 RMS 0.000673557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018290414 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85610 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514430 0.002202 -0.279260 2 1 0 -1.929207 -0.141087 -1.262399 3 6 0 -0.729759 -1.159223 0.277083 4 1 0 -1.208204 -2.093958 0.003147 5 1 0 -0.696885 -1.109379 1.359611 6 6 0 -1.661633 1.159766 0.329219 7 1 0 -1.248504 1.342892 1.303089 8 1 0 -2.195126 1.974642 -0.122587 9 6 0 1.514423 0.001874 0.279263 10 1 0 1.929152 -0.141506 1.262410 11 6 0 0.729503 -1.159376 -0.277090 12 1 0 1.207748 -2.094217 -0.003163 13 1 0 0.696640 -1.109515 -1.359618 14 6 0 1.661896 1.159405 -0.329215 15 1 0 1.248825 1.342620 -1.303092 16 1 0 2.195564 1.974161 0.122599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201200 0.000000 4 H 2.137151 2.436218 1.085210 0.000000 5 H 2.142403 3.054692 1.084173 1.752381 0.000000 6 C 1.316005 2.072935 2.499764 3.301309 2.672353 7 H 2.090931 3.040933 2.753609 3.674699 2.514182 8 H 2.092465 2.417889 3.482548 4.188475 3.735348 9 C 3.079919 3.775679 2.526758 3.446949 2.700355 10 H 3.775666 4.611030 3.012710 3.903949 2.800410 11 C 2.526757 3.012721 1.560946 2.169490 2.171606 12 H 3.446949 3.903957 2.169489 2.415961 2.540607 13 H 2.700355 2.800425 2.171606 2.540608 3.055506 14 C 3.380926 3.931683 3.385800 4.351127 3.682847 15 H 3.237365 3.507553 3.559630 4.421914 4.109510 16 H 4.220683 4.837998 4.289460 5.305610 4.405074 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824213 0.000000 9 C 3.380909 3.237331 4.220669 0.000000 10 H 3.931652 3.507504 4.837971 1.076631 0.000000 11 C 3.385788 3.559610 4.289451 1.508023 2.201199 12 H 4.351119 4.421898 5.305603 2.137151 2.436222 13 H 3.682833 4.109488 4.405063 2.142402 3.054694 14 C 3.388123 3.341932 3.947648 1.316005 2.072935 15 H 3.341951 3.609547 3.695110 2.090931 3.040933 16 H 3.947645 3.695086 4.397530 2.092465 2.417890 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084173 1.752381 0.000000 14 C 2.499764 3.301305 2.672349 0.000000 15 H 2.753609 3.674691 2.514174 1.073608 0.000000 16 H 3.482548 4.188472 3.735344 1.073669 1.824213 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): 4.8743400 2.8865435 2.0530743 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3446084312 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\IRC_iii)opt.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 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=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127683 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594535 -0.000022816 0.000202984 2 1 0.000042654 -0.000036908 0.000024902 3 6 0.000215295 0.000551614 0.000573512 4 1 0.000046250 0.000062311 0.000151238 5 1 0.000076210 0.000123006 -0.000012064 6 6 -0.002517260 -0.000533393 0.000024801 7 1 -0.000319290 -0.000014034 -0.000014324 8 1 -0.000252325 -0.000129332 -0.000015188 9 6 0.000594621 -0.000023044 -0.000203036 10 1 -0.000042628 -0.000036915 -0.000024901 11 6 -0.000215149 0.000551605 -0.000573481 12 1 -0.000046237 0.000062312 -0.000151228 13 1 -0.000076181 0.000123011 0.000012060 14 6 0.002517035 -0.000533930 -0.000024779 15 1 0.000319249 -0.000014094 0.000014319 16 1 0.000252289 -0.000129392 0.000015185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517260 RMS 0.000574925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021401726 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17045 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520265 0.000576 -0.277966 2 1 0 -1.925022 -0.147097 -1.264698 3 6 0 -0.727350 -1.153096 0.282656 4 1 0 -1.205409 -2.091334 0.019974 5 1 0 -0.687051 -1.094159 1.364494 6 6 0 -1.688570 1.155242 0.330423 7 1 0 -1.286430 1.342947 1.308139 8 1 0 -2.229368 1.963086 -0.125245 9 6 0 1.520259 0.000246 0.277969 10 1 0 1.924968 -0.147516 1.264707 11 6 0 0.727096 -1.153249 -0.282664 12 1 0 1.204953 -2.091592 -0.019989 13 1 0 0.686810 -1.094295 -1.364501 14 6 0 1.688831 1.154874 -0.330419 15 1 0 1.286746 1.342668 -1.308140 16 1 0 2.229803 1.962597 0.125256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200172 0.000000 4 H 2.136349 2.438909 1.085280 0.000000 5 H 2.142514 3.056493 1.084191 1.752366 0.000000 6 C 1.315948 2.072778 2.500930 3.296980 2.670609 7 H 2.091021 3.040973 2.755796 3.668817 2.510362 8 H 2.092270 2.417406 3.483249 4.184244 3.734275 9 C 3.090930 3.777763 2.526255 3.445364 2.692671 10 H 3.777751 4.606551 3.001734 3.889351 2.780061 11 C 2.526255 3.001743 1.560449 2.169370 2.171735 12 H 3.445364 3.889358 2.169370 2.410694 2.547812 13 H 2.692671 2.780073 2.171735 2.547813 3.055308 14 C 3.410785 3.953219 3.397134 4.363172 3.684522 15 H 3.277466 3.540726 3.579952 4.446020 4.120313 16 H 4.251485 4.862649 4.298496 5.314708 4.403125 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.410770 3.277437 4.251473 0.000000 10 H 3.953192 3.540684 4.862625 1.076696 0.000000 11 C 3.397124 3.579935 4.298488 1.507968 2.200171 12 H 4.363164 4.446006 5.314702 2.136349 2.438913 13 H 3.684510 4.120294 4.403115 2.142514 3.056495 14 C 3.441446 3.401826 4.005944 1.315948 2.072778 15 H 3.401842 3.669625 3.761279 2.091021 3.040973 16 H 4.005941 3.761259 4.466202 2.092270 2.417406 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500930 3.296976 2.670606 0.000000 15 H 2.755796 3.668810 2.510356 1.073721 0.000000 16 H 3.483249 4.184240 3.734273 1.073642 1.824361 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): 4.9059394 2.8367008 2.0348434 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9887515240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 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=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506871 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492277 0.000044100 0.000175623 2 1 0.000043755 -0.000016941 0.000027155 3 6 0.000165579 0.000470843 0.000443514 4 1 0.000040457 0.000057105 0.000118088 5 1 0.000057121 0.000099181 -0.000016218 6 6 -0.002124980 -0.000513581 0.000057932 7 1 -0.000278256 -0.000027052 -0.000017078 8 1 -0.000209271 -0.000113280 -0.000007197 9 6 0.000492359 0.000043904 -0.000175660 10 1 -0.000043730 -0.000016946 -0.000027149 11 6 -0.000165455 0.000470833 -0.000443489 12 1 -0.000040444 0.000057106 -0.000118081 13 1 -0.000057097 0.000099184 0.000016215 14 6 0.002124781 -0.000514027 -0.000057917 15 1 0.000278218 -0.000027102 0.000017070 16 1 0.000209240 -0.000113328 0.000007194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124980 RMS 0.000486213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025024669 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48477 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525836 -0.000581 -0.276844 2 1 0 -1.919785 -0.151482 -1.267524 3 6 0 -0.725166 -1.146933 0.287606 4 1 0 -1.202615 -2.088356 0.035128 5 1 0 -0.678348 -1.079714 1.368713 6 6 0 -1.715658 1.150256 0.332350 7 1 0 -1.325371 1.341366 1.314316 8 1 0 -2.263300 1.951455 -0.126799 9 6 0 1.525831 -0.000913 0.276846 10 1 0 1.919734 -0.151902 1.267531 11 6 0 0.724913 -1.147087 -0.287613 12 1 0 1.202159 -2.088615 -0.035143 13 1 0 0.678110 -1.079849 -1.368720 14 6 0 1.715917 1.149882 -0.332345 15 1 0 1.325684 1.341079 -1.314316 16 1 0 2.263731 1.950959 0.126810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199196 0.000000 4 H 2.135557 2.441867 1.085348 0.000000 5 H 2.142574 3.058190 1.084206 1.752331 0.000000 6 C 1.315894 2.072628 2.502030 3.292441 2.668863 7 H 2.091124 3.041023 2.757900 3.662566 2.506636 8 H 2.092084 2.416941 3.483906 4.179875 3.733178 9 C 3.101491 3.778891 2.525958 3.443873 2.685962 10 H 3.778881 4.600914 2.990959 3.875272 2.760635 11 C 2.525958 2.990967 1.560002 2.169219 2.171888 12 H 3.443873 3.875278 2.169219 2.405800 2.554408 13 H 2.685962 2.760646 2.171888 2.554408 3.055081 14 C 3.440292 3.973215 3.408605 4.374820 3.687439 15 H 3.317766 3.572534 3.600325 4.469264 4.132194 16 H 4.281620 4.885308 4.307702 5.323536 4.402628 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824481 0.000000 9 C 3.440280 3.317741 4.281610 0.000000 10 H 3.973192 3.572498 4.885288 1.076760 0.000000 11 C 3.408596 3.600311 4.307696 1.507912 2.199196 12 H 4.374814 4.469252 5.323530 2.135556 2.441870 13 H 3.687429 4.132178 4.402620 2.142573 3.058191 14 C 3.495358 3.463754 4.064349 1.315894 2.072628 15 H 3.463767 3.733336 3.829303 2.091124 3.041023 16 H 4.064347 3.829286 4.534129 2.092084 2.416941 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752331 0.000000 14 C 2.502031 3.292437 2.668860 0.000000 15 H 2.757900 3.662560 2.506632 1.073827 0.000000 16 H 3.483906 4.179872 3.733176 1.073615 1.824481 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): 4.9391566 2.7876490 2.0167911 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6389401720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 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=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824928 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399818 0.000110189 0.000148572 2 1 0.000045138 0.000002525 0.000030246 3 6 0.000119597 0.000395011 0.000323178 4 1 0.000033158 0.000049612 0.000086882 5 1 0.000040037 0.000076866 -0.000016679 6 6 -0.001772244 -0.000496876 0.000091010 7 1 -0.000241507 -0.000039984 -0.000020713 8 1 -0.000171768 -0.000097029 -0.000000094 9 6 0.000399898 0.000110022 -0.000148598 10 1 -0.000045113 0.000002520 -0.000030237 11 6 -0.000119493 0.000395000 -0.000323158 12 1 -0.000033147 0.000049613 -0.000086876 13 1 -0.000040019 0.000076867 0.000016676 14 6 0.001772069 -0.000497241 -0.000091001 15 1 0.000241471 -0.000040027 0.000020701 16 1 0.000171742 -0.000097069 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772244 RMS 0.000407526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029759488 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79906 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530997 -0.001107 -0.275984 2 1 0 -1.913096 -0.153694 -1.271106 3 6 0 -0.723291 -1.140817 0.291736 4 1 0 -1.199948 -2.085026 0.048025 5 1 0 -0.671132 -1.066429 1.372144 6 6 0 -1.742871 1.144742 0.335237 7 1 0 -1.365533 1.337676 1.322007 8 1 0 -2.296749 1.939893 -0.126870 9 6 0 1.530993 -0.001440 0.275986 10 1 0 1.913048 -0.154113 1.271112 11 6 0 0.723039 -1.140971 -0.291743 12 1 0 1.199493 -2.085285 -0.048039 13 1 0 0.670897 -1.066564 -1.372150 14 6 0 1.743127 1.144362 -0.335232 15 1 0 1.365842 1.337380 -1.322005 16 1 0 2.297177 1.939390 0.126881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198301 0.000000 4 H 2.134782 2.445144 1.085416 0.000000 5 H 2.142570 3.059793 1.084222 1.752278 0.000000 6 C 1.315846 2.072499 2.503042 3.287652 2.667036 7 H 2.091241 3.041093 2.759866 3.655863 2.502884 8 H 2.091911 2.416521 3.484505 4.175348 3.731976 9 C 3.111343 3.778680 2.525910 3.442577 2.680507 10 H 3.778672 4.593719 2.980444 3.862009 2.742356 11 C 2.525910 2.980450 1.559589 2.169001 2.172048 12 H 3.442577 3.862014 2.169001 2.401364 2.560122 13 H 2.680507 2.742365 2.172048 2.560123 3.054864 14 C 3.469222 3.991088 3.420285 4.386061 3.692070 15 H 3.358182 3.602406 3.620787 4.491450 4.145600 16 H 4.310771 4.905280 4.317184 5.332169 4.404144 6 7 8 9 10 6 C 0.000000 7 H 1.073929 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.469212 3.358162 4.310762 0.000000 10 H 3.991069 3.602376 4.905263 1.076825 0.000000 11 C 3.420278 3.620775 4.317178 1.507858 2.198300 12 H 4.386055 4.491441 5.332164 2.134781 2.445147 13 H 3.692062 4.145588 4.404138 2.142570 3.059794 14 C 3.549889 3.528112 4.122728 1.315846 2.072499 15 H 3.528124 3.801474 3.899479 2.091241 3.041093 16 H 4.122726 3.899465 4.600929 2.091911 2.416521 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503042 3.287649 2.667034 0.000000 15 H 2.759866 3.655858 2.502880 1.073929 0.000000 16 H 3.484505 4.175346 3.731975 1.073587 1.824574 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): 4.9738869 2.7395039 1.9989881 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2957112840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 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=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089234 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316311 0.000175459 0.000124221 2 1 0.000047825 0.000021743 0.000036299 3 6 0.000079572 0.000324792 0.000217517 4 1 0.000024810 0.000040322 0.000058877 5 1 0.000025665 0.000056666 -0.000014056 6 6 -0.001457557 -0.000484993 0.000120325 7 1 -0.000209988 -0.000053257 -0.000027641 8 1 -0.000139683 -0.000080476 0.000005317 9 6 0.000316391 0.000175318 -0.000124238 10 1 -0.000047800 0.000021740 -0.000036286 11 6 -0.000079486 0.000324780 -0.000217501 12 1 -0.000024801 0.000040322 -0.000058873 13 1 -0.000025651 0.000056667 0.000014054 14 6 0.001457401 -0.000485285 -0.000120321 15 1 0.000209953 -0.000053292 0.000027625 16 1 0.000139661 -0.000080508 -0.000005319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457557 RMS 0.000339548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037002548 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11329 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535522 -0.000812 -0.275474 2 1 0 -1.904397 -0.153085 -1.275695 3 6 0 -0.721809 -1.134866 0.294853 4 1 0 -1.197582 -2.081359 0.058054 5 1 0 -0.665753 -1.054758 1.374676 6 6 0 -1.770092 1.138641 0.339318 7 1 0 -1.407104 1.331343 1.331613 8 1 0 -2.329370 1.928604 -0.125109 9 6 0 1.535518 -0.001147 0.275475 10 1 0 1.904351 -0.153504 1.275699 11 6 0 0.721559 -1.135021 -0.294859 12 1 0 1.197127 -2.081618 -0.058067 13 1 0 0.665521 -1.054892 -1.374682 14 6 0 1.770346 1.138255 -0.339313 15 1 0 1.407408 1.331039 -1.331610 16 1 0 2.329796 1.928093 0.125119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197505 0.000000 4 H 2.134039 2.448819 1.085487 0.000000 5 H 2.142496 3.061325 1.084240 1.752212 0.000000 6 C 1.315806 2.072405 2.503939 3.282572 2.665057 7 H 2.091377 3.041197 2.761647 3.648615 2.498987 8 H 2.091758 2.416171 3.485035 4.170647 3.730606 9 C 3.120069 3.776536 2.526107 3.441567 2.676552 10 H 3.776530 4.584340 2.970160 3.849841 2.725343 11 C 2.526107 2.970165 1.559189 2.168687 2.172193 12 H 3.441567 3.849845 2.168687 2.397522 2.564666 13 H 2.676552 2.725350 2.172193 2.564667 3.054710 14 C 3.497186 4.006008 3.432212 4.396864 3.698870 15 H 3.398542 3.629574 3.641379 4.512383 4.161011 16 H 4.338413 4.921582 4.326987 5.340655 4.408186 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824646 0.000000 9 C 3.497177 3.398526 4.338406 0.000000 10 H 4.005993 3.629550 4.921568 1.076893 0.000000 11 C 3.432207 3.641369 4.326983 1.507806 2.197504 12 H 4.396859 4.512376 5.340651 2.134038 2.448821 13 H 3.698864 4.161000 4.408180 2.142496 3.061326 14 C 3.604891 3.595200 4.180694 1.315806 2.072405 15 H 3.595209 3.874821 3.971932 2.091377 3.041197 16 H 4.180693 3.971921 4.665880 2.091758 2.416171 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503939 3.282570 2.665056 0.000000 15 H 2.761647 3.648611 2.498984 1.074031 0.000000 16 H 3.485035 4.170645 3.730605 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098672 2.6925963 1.9816021 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9617274145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 0.000144 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307693 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243856 0.000239508 0.000104403 2 1 0.000052382 0.000040944 0.000048285 3 6 0.000046895 0.000261092 0.000129433 4 1 0.000016214 0.000030107 0.000034960 5 1 0.000014282 0.000039047 -0.000009552 6 6 -0.001181034 -0.000479354 0.000143217 7 1 -0.000184531 -0.000067327 -0.000041073 8 1 -0.000113055 -0.000063810 0.000008846 9 6 0.000243937 0.000239390 -0.000104413 10 1 -0.000052356 0.000040943 -0.000048269 11 6 -0.000046826 0.000261080 -0.000129420 12 1 -0.000016208 0.000030107 -0.000034956 13 1 -0.000014273 0.000039047 0.000009551 14 6 0.001180894 -0.000479583 -0.000143216 15 1 0.000184497 -0.000067357 0.000041054 16 1 0.000113038 -0.000063836 -0.000008847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181034 RMS 0.000283436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049403293 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42744 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539137 0.000494 -0.275380 2 1 0 -1.893098 -0.149000 -1.281472 3 6 0 -0.720796 -1.129232 0.296783 4 1 0 -1.195705 -2.077396 0.064625 5 1 0 -0.662519 -1.045192 1.376216 6 6 0 -1.797086 1.131926 0.344772 7 1 0 -1.450137 1.321864 1.343435 8 1 0 -2.360661 1.917847 -0.121245 9 6 0 1.539134 0.000157 0.275381 10 1 0 1.893056 -0.149417 1.281475 11 6 0 0.720547 -1.129387 -0.296790 12 1 0 1.195251 -2.077655 -0.064638 13 1 0 0.662289 -1.045327 -1.376222 14 6 0 1.797337 1.131534 -0.344767 15 1 0 1.450437 1.321551 -1.343431 16 1 0 2.361084 1.917329 0.121255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196825 0.000000 4 H 2.133348 2.452967 1.085565 0.000000 5 H 2.142356 3.062808 1.084267 1.752143 0.000000 6 C 1.315776 2.072356 2.504703 3.277177 2.662886 7 H 2.091531 3.041347 2.763203 3.640750 2.494870 8 H 2.091627 2.415905 3.485484 4.165769 3.729032 9 C 3.127154 3.771771 2.526511 3.440929 2.674298 10 H 3.771766 4.572053 2.960047 3.839046 2.709678 11 C 2.526511 2.960051 1.558781 2.168263 2.172305 12 H 3.440929 3.839049 2.168263 2.394448 2.567752 13 H 2.674298 2.709683 2.172305 2.567752 3.054674 14 C 3.523652 4.017026 3.444363 4.407168 3.708208 15 H 3.438528 3.653161 3.662088 4.531835 4.178820 16 H 4.363863 4.933095 4.337087 5.348998 4.415159 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.523646 3.438516 4.363857 0.000000 10 H 4.017014 3.653143 4.933084 1.076967 0.000000 11 C 3.444359 3.662081 4.337083 1.507758 2.196825 12 H 4.407165 4.531830 5.348995 2.133348 2.452969 13 H 3.708204 4.178812 4.415155 2.142356 3.062809 14 C 3.659964 3.665015 4.237593 1.315776 2.072356 15 H 3.665022 3.953805 4.046452 2.091531 3.041347 16 H 4.237592 4.046444 4.727968 2.091627 2.415905 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504703 3.277175 2.662885 0.000000 15 H 2.763203 3.640747 2.494868 1.074140 0.000000 16 H 3.485484 4.165767 3.729031 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466533 2.6474622 1.9648841 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6415645197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000107 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=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488647 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185916 0.000300632 0.000089875 2 1 0.000058930 0.000060001 0.000069299 3 6 0.000021991 0.000204790 0.000060032 4 1 0.000008538 0.000020422 0.000015757 5 1 0.000005717 0.000024389 -0.000005101 6 6 -0.000943787 -0.000480029 0.000158485 7 1 -0.000165614 -0.000082315 -0.000064212 8 1 -0.000091734 -0.000047722 0.000011064 9 6 0.000186000 0.000300535 -0.000089879 10 1 -0.000058903 0.000060002 -0.000069279 11 6 -0.000021937 0.000204778 -0.000060023 12 1 -0.000008534 0.000020421 -0.000015755 13 1 -0.000005711 0.000024387 0.000005100 14 6 0.000943659 -0.000480206 -0.000158487 15 1 0.000165579 -0.000082341 0.000064190 16 1 0.000091721 -0.000047743 -0.000011065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943787 RMS 0.000240457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070737978 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74151 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541604 0.002946 -0.275717 2 1 0 -1.878800 -0.140966 -1.288446 3 6 0 -0.720296 -1.124069 0.297424 4 1 0 -1.194482 -2.073198 0.067330 5 1 0 -0.661607 -1.038152 1.376725 6 6 0 -1.823519 1.124620 0.351642 7 1 0 -1.494431 1.308925 1.357504 8 1 0 -2.390067 1.907883 -0.115178 9 6 0 1.541602 0.002608 0.275717 10 1 0 1.878763 -0.141381 1.288448 11 6 0 0.720049 -1.124224 -0.297430 12 1 0 1.194028 -2.073458 -0.067342 13 1 0 0.661379 -1.038288 -1.376730 14 6 0 1.823767 1.124222 -0.351637 15 1 0 1.494725 1.308603 -1.357499 16 1 0 2.390486 1.907359 0.115188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.507713 2.196272 0.000000 4 H 2.132733 2.457630 1.085653 0.000000 5 H 2.142158 3.064252 1.084304 1.752082 0.000000 6 C 1.315754 2.072354 2.505323 3.271477 2.660529 7 H 2.091702 3.041541 2.764510 3.632255 2.490529 8 H 2.091518 2.415727 3.485844 4.160738 3.727261 9 C 3.132130 3.763825 2.527064 3.440720 2.673860 10 H 3.763821 4.556278 2.950069 3.829867 2.695454 11 C 2.527064 2.950072 1.558346 2.167725 2.172366 12 H 3.440720 3.829869 2.167724 2.392304 2.569157 13 H 2.673860 2.695458 2.172366 2.569157 3.054800 14 C 3.548062 4.023347 3.456638 4.416883 3.720239 15 H 3.477684 3.672423 3.682795 4.549566 4.199167 16 H 4.386448 4.938890 4.347382 5.357156 4.425244 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.548057 3.477675 4.386444 0.000000 10 H 4.023338 3.672410 4.938882 1.077048 0.000000 11 C 3.456635 3.682790 4.347379 1.507713 2.196272 12 H 4.416881 4.549562 5.357154 2.132733 2.457631 13 H 3.720236 4.199162 4.425241 2.142158 3.064252 14 C 3.714471 3.737073 4.292603 1.315754 2.072354 15 H 3.737078 4.038105 4.122391 2.091702 3.041541 16 H 4.292602 4.122385 4.786101 2.091518 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505323 3.271475 2.660529 0.000000 15 H 2.764510 3.632252 2.490528 1.074255 0.000000 16 H 3.485844 4.160737 3.727260 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836883 2.6047346 1.9491100 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3407010549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 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=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640441 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144772 0.000354892 0.000080181 2 1 0.000066989 0.000077997 0.000100517 3 6 0.000004248 0.000156461 0.000009009 4 1 0.000003157 0.000013246 0.000001662 5 1 -0.000000571 0.000012960 -0.000003078 6 6 -0.000747020 -0.000484525 0.000166482 7 1 -0.000152881 -0.000097454 -0.000098066 8 1 -0.000074987 -0.000033445 0.000013090 9 6 0.000144860 0.000354812 -0.000080182 10 1 -0.000066960 0.000078002 -0.000100496 11 6 -0.000004207 0.000156449 -0.000009003 12 1 -0.000003154 0.000013245 -0.000001660 13 1 0.000000574 0.000012958 0.000003077 14 6 0.000746901 -0.000484659 -0.000166485 15 1 0.000152846 -0.000097477 0.000098042 16 1 0.000074978 -0.000033462 -0.000013090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747020 RMS 0.000211032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103761890 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05553 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542808 0.006568 -0.276421 2 1 0 -1.861475 -0.128902 -1.296378 3 6 0 -0.720299 -1.119481 0.296798 4 1 0 -1.193984 -2.068836 0.066136 5 1 0 -0.662962 -1.033815 1.376242 6 6 0 -1.849064 1.116801 0.359781 7 1 0 -1.539551 1.292551 1.373483 8 1 0 -2.417179 1.898886 -0.107051 9 6 0 1.542808 0.006229 0.276421 10 1 0 1.861441 -0.129314 1.296379 11 6 0 0.720053 -1.119636 -0.296804 12 1 0 1.193531 -2.069096 -0.066147 13 1 0 0.662735 -1.033951 -1.376247 14 6 0 1.849310 1.116398 -0.359776 15 1 0 1.539839 1.292219 -1.373478 16 1 0 2.417596 1.898356 0.107061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195846 0.000000 4 H 2.132211 2.462790 1.085753 0.000000 5 H 2.141919 3.065648 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505800 3.265523 2.658040 7 H 2.091876 3.041763 2.765560 3.623189 2.486040 8 H 2.091430 2.415623 3.486121 4.155602 3.725342 9 C 3.134751 3.752479 2.527705 3.440952 2.675204 10 H 3.752477 4.536794 2.940234 3.822417 2.682743 11 C 2.527705 2.940236 1.557876 2.167082 2.172366 12 H 3.440952 3.822418 2.167082 2.391177 2.568824 13 H 2.675204 2.682746 2.172366 2.568825 3.055104 14 C 3.570033 4.024664 3.468880 4.425919 3.734793 15 H 3.515559 3.687068 3.703288 4.565411 4.221815 16 H 4.405761 4.938610 4.357720 5.365054 4.438275 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.570030 3.515552 4.405758 0.000000 10 H 4.024657 3.687058 4.938604 1.077132 0.000000 11 C 3.468878 3.703284 4.357718 1.507676 2.195846 12 H 4.425917 4.565408 5.365053 2.132211 2.462791 13 H 3.734791 4.221811 4.438273 2.141919 3.065648 14 C 3.767722 3.810459 4.345008 1.315737 2.072388 15 H 3.810462 4.126553 4.198795 2.091876 3.041763 16 H 4.345007 4.198790 4.839515 2.091430 2.415622 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505800 3.265522 2.658040 0.000000 15 H 2.765560 3.623187 2.486039 1.074373 0.000000 16 H 3.486121 4.155601 3.725342 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205037 2.5649132 1.9344786 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0636340365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770675 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119559 0.000397323 0.000074153 2 1 0.000075193 0.000093218 0.000139206 3 6 -0.000007742 0.000116353 -0.000025386 4 1 0.000000957 0.000010143 -0.000007411 5 1 -0.000005243 0.000004769 -0.000005095 6 6 -0.000590555 -0.000488462 0.000168552 7 1 -0.000144703 -0.000110933 -0.000139476 8 1 -0.000061696 -0.000022305 0.000015909 9 6 0.000119650 0.000397258 -0.000074152 10 1 -0.000075163 0.000093226 -0.000139186 11 6 0.000007772 0.000116343 0.000025389 12 1 -0.000000955 0.000010142 0.000007412 13 1 0.000005244 0.000004766 0.000005096 14 6 0.000590441 -0.000488565 -0.000168556 15 1 0.000144667 -0.000110956 0.000139453 16 1 0.000061690 -0.000022319 -0.000015909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590555 RMS 0.000193523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146937352 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36959 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542809 0.011253 -0.277361 2 1 0 -1.841472 -0.113167 -1.304834 3 6 0 -0.720735 -1.115476 0.295070 4 1 0 -1.194164 -2.064361 0.061454 5 1 0 -0.666275 -1.032018 1.374896 6 6 0 -1.873541 1.108572 0.368885 7 1 0 -1.585012 1.273110 1.390744 8 1 0 -2.441921 1.890864 -0.097231 9 6 0 1.542810 0.010915 0.277361 10 1 0 1.841444 -0.113575 1.304834 11 6 0 0.720490 -1.115631 -0.295076 12 1 0 1.193712 -2.064621 -0.061465 13 1 0 0.666049 -1.032156 -1.374901 14 6 0 1.873785 1.108163 -0.368880 15 1 0 1.585295 1.272768 -1.390738 16 1 0 2.442336 1.890329 0.097241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131789 2.468382 1.085862 0.000000 5 H 2.141654 3.066974 1.084415 1.752007 0.000000 6 C 1.315723 2.072441 2.506152 3.259382 2.655499 7 H 2.092041 3.041985 2.766373 3.613653 2.481521 8 H 2.091360 2.415571 3.486325 4.150408 3.723348 9 C 3.135086 3.737928 2.528380 3.441572 2.678124 10 H 3.737926 4.513784 2.930561 3.816606 2.671535 11 C 2.528380 2.930563 1.557370 2.166357 2.172306 12 H 3.441572 3.816607 2.166357 2.391038 2.566896 13 H 2.678124 2.671537 2.172306 2.566896 3.055564 14 C 3.589527 4.021293 3.480939 4.434232 3.751405 15 H 3.551910 3.697422 3.723363 4.579376 4.246215 16 H 4.421836 4.932628 4.367953 5.372614 4.453760 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589525 3.551905 4.421834 0.000000 10 H 4.021288 3.697415 4.932624 1.077210 0.000000 11 C 3.480937 3.723361 4.367952 1.507648 2.195534 12 H 4.434231 4.579374 5.372613 2.131789 2.468383 13 H 3.751403 4.246212 4.453758 2.141653 3.066974 14 C 3.819261 3.884168 4.394512 1.315723 2.072440 15 H 3.884171 4.217522 4.274771 2.092041 3.041985 16 H 4.394511 4.274768 4.888127 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085862 0.000000 13 H 1.084415 1.752007 0.000000 14 C 2.506152 3.259381 2.655499 0.000000 15 H 2.766373 3.613651 2.481520 1.074484 0.000000 16 H 3.486325 4.150407 3.723348 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569509 2.5281372 1.9210200 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8120268627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885472 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106616 0.000425107 0.000070833 2 1 0.000081664 0.000104040 0.000179422 3 6 -0.000015574 0.000084507 -0.000046274 4 1 0.000001643 0.000011066 -0.000012244 5 1 -0.000008753 -0.000000563 -0.000010737 6 6 -0.000471265 -0.000488387 0.000166056 7 1 -0.000138605 -0.000120800 -0.000182051 8 1 -0.000050955 -0.000014885 0.000019644 9 6 0.000106710 0.000425054 -0.000070830 10 1 -0.000081634 0.000104052 -0.000179404 11 6 0.000015596 0.000084497 0.000046277 12 1 -0.000001641 0.000011066 0.000012244 13 1 0.000008753 -0.000000566 0.000010737 14 6 0.000471155 -0.000488469 -0.000166061 15 1 0.000138571 -0.000120824 0.000182032 16 1 0.000050951 -0.000014897 -0.000019644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488469 RMS 0.000184287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194100407 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68373 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541795 0.016820 -0.278377 2 1 0 -1.819354 -0.094387 -1.313324 3 6 0 -0.721498 -1.111972 0.292489 4 1 0 -1.194888 -2.059790 0.053983 5 1 0 -0.671093 -1.032342 1.372866 6 6 0 -1.896974 1.100020 0.378600 7 1 0 -1.630467 1.251145 1.408581 8 1 0 -2.464547 1.883672 -0.086175 9 6 0 1.541798 0.016481 0.278377 10 1 0 1.819331 -0.094791 1.313324 11 6 0 0.721254 -1.112128 -0.292495 12 1 0 1.194437 -2.060051 -0.053994 13 1 0 0.670867 -1.032482 -1.372871 14 6 0 1.897216 1.099606 -0.378594 15 1 0 1.630743 1.250794 -1.408576 16 1 0 2.464960 1.883131 0.086184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.507629 2.195313 0.000000 4 H 2.131459 2.474327 1.085975 0.000000 5 H 2.141370 3.068204 1.084479 1.751987 0.000000 6 C 1.315710 2.072496 2.506405 3.253106 2.652983 7 H 2.092188 3.042187 2.766985 3.603741 2.477093 8 H 2.091303 2.415551 3.486472 4.145186 3.721346 9 C 3.133452 3.720638 2.529054 3.442486 2.682317 10 H 3.720637 4.487684 2.921057 3.812175 2.661721 11 C 2.529054 2.921058 1.556836 2.165574 2.172193 12 H 3.442486 3.812175 2.165574 2.391764 2.563653 13 H 2.682317 2.661722 2.172193 2.563653 3.056130 14 C 3.606836 4.014004 3.492720 4.441848 3.769486 15 H 3.586787 3.704289 3.742903 4.591649 4.271719 16 H 4.435100 4.921844 4.377981 5.379791 4.471059 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606834 3.586784 4.435098 0.000000 10 H 4.014001 3.704284 4.921841 1.077275 0.000000 11 C 3.492719 3.742901 4.377981 1.507629 2.195313 12 H 4.441847 4.591648 5.379791 2.131458 2.474327 13 H 3.769485 4.271717 4.471058 2.141370 3.068204 14 C 3.869008 3.957462 4.441311 1.315710 2.072496 15 H 3.957464 4.309509 4.349791 2.092188 3.042187 16 H 4.441311 4.349789 4.932519 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506405 3.253105 2.652983 0.000000 15 H 2.766986 3.603741 2.477092 1.074582 0.000000 16 H 3.486472 4.145186 3.721346 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932616 2.4941572 1.9085949 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5843424178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989186 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101681 0.000439462 0.000069806 2 1 0.000085034 0.000109955 0.000215651 3 6 -0.000020502 0.000060526 -0.000057432 4 1 0.000003990 0.000014474 -0.000014093 5 1 -0.000011280 -0.000003694 -0.000017999 6 6 -0.000382819 -0.000483793 0.000159929 7 1 -0.000132467 -0.000126168 -0.000220073 8 1 -0.000042341 -0.000010691 0.000023639 9 6 0.000101776 0.000439419 -0.000069803 10 1 -0.000085005 0.000109969 -0.000215636 11 6 0.000020517 0.000060518 0.000057433 12 1 -0.000003987 0.000014475 0.000014093 13 1 0.000011279 -0.000003697 0.000017999 14 6 0.000382713 -0.000483861 -0.000159933 15 1 0.000132434 -0.000126192 0.000220057 16 1 0.000042338 -0.000010700 -0.000023639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483861 RMS 0.000179462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238639802 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99796 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540002 0.023074 -0.279324 2 1 0 -1.795690 -0.073226 -1.321426 3 6 0 -0.722482 -1.108844 0.289309 4 1 0 -1.195999 -2.055112 0.044468 5 1 0 -0.676959 -1.034283 1.370329 6 6 0 -1.919526 1.091198 0.388614 7 1 0 -1.675751 1.227190 1.426392 8 1 0 -2.485493 1.877089 -0.074300 9 6 0 1.540007 0.022736 0.279324 10 1 0 1.795672 -0.073625 1.321426 11 6 0 0.722239 -1.109001 -0.289314 12 1 0 1.195548 -2.055374 -0.044479 13 1 0 0.676733 -1.034424 -1.370334 14 6 0 1.919765 1.090779 -0.388609 15 1 0 1.676022 1.226829 -1.426387 16 1 0 2.485905 1.876544 0.074309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131206 2.480558 1.086089 0.000000 5 H 2.141075 3.069321 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506584 3.246721 2.650548 7 H 2.092317 3.042363 2.767442 3.593520 2.472850 8 H 2.091257 2.415550 3.486577 4.139941 3.719386 9 C 3.130262 3.701146 2.529709 3.443594 2.687474 10 H 3.701145 4.458985 2.911708 3.808807 2.653142 11 C 2.529709 2.911709 1.556285 2.164757 2.172039 12 H 3.443593 3.808807 2.164757 2.393201 2.559412 13 H 2.687474 2.653143 2.172039 2.559413 3.056749 14 C 3.622420 4.003706 3.504196 4.448840 3.788500 15 H 3.620440 3.708630 3.761888 4.602505 4.297763 16 H 4.446159 4.907314 4.387768 5.386578 4.489575 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.622419 3.620438 4.446158 0.000000 10 H 4.003704 3.708627 4.907312 1.077324 0.000000 11 C 3.504195 3.761887 4.387768 1.507621 2.195164 12 H 4.448839 4.602504 5.386578 2.131206 2.480559 13 H 3.788499 4.297762 4.489575 2.141075 3.069321 14 C 3.917172 4.029960 4.485909 1.315700 2.072548 15 H 4.029961 4.401446 4.423707 2.092317 3.042363 16 H 4.485908 4.423705 4.973619 2.091257 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086089 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506584 3.246721 2.650548 0.000000 15 H 2.767442 3.593519 2.472850 1.074664 0.000000 16 H 3.486577 4.139940 3.719386 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299103 2.4625035 1.8969738 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3770512975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084615 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101549 0.000444099 0.000070847 2 1 0.000084993 0.000111580 0.000245364 3 6 -0.000023371 0.000043319 -0.000062259 4 1 0.000006762 0.000018619 -0.000014160 5 1 -0.000012909 -0.000005319 -0.000024940 6 6 -0.000317252 -0.000476161 0.000150837 7 1 -0.000125211 -0.000127393 -0.000251051 8 1 -0.000035629 -0.000008683 0.000027165 9 6 0.000101645 0.000444062 -0.000070844 10 1 -0.000084965 0.000111596 -0.000245353 11 6 0.000023382 0.000043311 0.000062260 12 1 -0.000006758 0.000018620 0.000014160 13 1 0.000012908 -0.000005322 0.000024940 14 6 0.000317148 -0.000476219 -0.000150841 15 1 0.000125179 -0.000127418 0.000251039 16 1 0.000035627 -0.000008691 -0.000027165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476219 RMS 0.000176455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277261057 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31224 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537647 0.029856 -0.280087 2 1 0 -1.770953 -0.050235 -1.328827 3 6 0 -0.723600 -1.105967 0.285739 4 1 0 -1.197357 -2.050307 0.033537 5 1 0 -0.683497 -1.037388 1.367433 6 6 0 -1.941403 1.082132 0.398700 7 1 0 -1.720824 1.201669 1.443738 8 1 0 -2.505211 1.870896 -0.061925 9 6 0 1.537653 0.029518 0.280088 10 1 0 1.770941 -0.050629 1.328827 11 6 0 0.723357 -1.106124 -0.285745 12 1 0 1.196908 -2.050569 -0.033548 13 1 0 0.683270 -1.037530 -1.367438 14 6 0 1.941641 1.081709 -0.398694 15 1 0 1.721089 1.201299 -1.443732 16 1 0 2.505621 1.870347 0.061934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131017 2.487034 1.086199 0.000000 5 H 2.140772 3.070317 1.084607 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240235 2.648233 7 H 2.092432 3.042514 2.767779 3.583019 2.468855 8 H 2.091220 2.415558 3.486649 4.134662 3.717501 9 C 3.125903 3.679925 2.530341 3.444813 2.693347 10 H 3.679924 4.428108 2.902500 3.806216 2.645648 11 C 2.530341 2.902500 1.555724 2.163923 2.171856 12 H 3.444813 3.806216 2.163923 2.395204 2.554448 13 H 2.693347 2.645648 2.171856 2.554448 3.057379 14 C 3.636744 3.991215 3.515378 4.455295 3.808034 15 H 3.653177 3.711320 3.780350 4.612221 4.323933 16 H 4.455603 4.889983 4.397317 5.392993 4.508849 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636743 3.653176 4.455603 0.000000 10 H 3.991214 3.711318 4.889982 1.077359 0.000000 11 C 3.515378 3.780350 4.397317 1.507623 2.195073 12 H 4.455294 4.612221 5.392993 2.131017 2.487034 13 H 3.808034 4.323932 4.508849 2.140772 3.070317 14 C 3.964072 4.101536 4.528876 1.315696 2.072597 15 H 4.101537 4.492688 4.496594 2.092432 3.042514 16 H 4.528876 4.496593 5.012362 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240235 2.648233 0.000000 15 H 2.767779 3.583019 2.468855 1.074732 0.000000 16 H 3.486649 4.134661 3.717501 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674317 2.4326791 1.8859211 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1861770954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173409 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104333 0.000442645 0.000073604 2 1 0.000081984 0.000109958 0.000268644 3 6 -0.000024766 0.000031311 -0.000063186 4 1 0.000009256 0.000022428 -0.000013266 5 1 -0.000013763 -0.000005981 -0.000030585 6 6 -0.000266925 -0.000466997 0.000139325 7 1 -0.000116589 -0.000125394 -0.000275218 8 1 -0.000030505 -0.000007917 0.000029851 9 6 0.000104429 0.000442613 -0.000073601 10 1 -0.000081958 0.000109975 -0.000268636 11 6 0.000024774 0.000031304 0.000063186 12 1 -0.000009251 0.000022430 0.000013267 13 1 0.000013762 -0.000005984 0.000030585 14 6 0.000266823 -0.000467048 -0.000139329 15 1 0.000116559 -0.000125418 0.000275210 16 1 0.000030503 -0.000007924 -0.000029851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467048 RMS 0.000173974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.310039667 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62656 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534902 0.037046 -0.280589 2 1 0 -1.745500 -0.025826 -1.335314 3 6 0 -0.724789 -1.103239 0.281936 4 1 0 -1.198860 -2.045350 0.021660 5 1 0 -0.690434 -1.041308 1.364286 6 6 0 -1.962792 1.072831 0.408702 7 1 0 -1.765697 1.174887 1.460322 8 1 0 -2.524076 1.864915 -0.049268 9 6 0 1.534910 0.036708 0.280590 10 1 0 1.745494 -0.026215 1.335314 11 6 0 0.724547 -1.103396 -0.281941 12 1 0 1.198412 -2.045612 -0.021670 13 1 0 0.690205 -1.041453 -1.364291 14 6 0 1.963027 1.072403 -0.408696 15 1 0 1.765955 1.174507 -1.460317 16 1 0 2.524485 1.864361 0.049277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493726 1.086305 0.000000 5 H 2.140464 3.071190 1.084665 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233643 2.646058 7 H 2.092540 3.042648 2.768021 3.572251 2.465144 8 H 2.091191 2.415574 3.486699 4.129334 3.715712 9 C 3.120683 3.657341 2.530952 3.446086 2.699754 10 H 3.657341 4.395372 2.893421 3.804183 2.639128 11 C 2.530952 2.893421 1.555163 2.163087 2.171656 12 H 3.446086 3.804183 2.163087 2.397663 2.548967 13 H 2.699754 2.639128 2.171656 2.548967 3.057988 14 C 3.650189 3.977173 3.526294 4.461291 3.827806 15 H 3.685272 3.713050 3.798338 4.621023 4.349950 16 H 4.463913 4.870593 4.406650 5.399065 4.528561 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.650189 3.685271 4.463912 0.000000 10 H 3.977172 3.713049 4.870592 1.077381 0.000000 11 C 3.526293 3.798338 4.406650 1.507636 2.195032 12 H 4.461291 4.621023 5.399065 2.130880 2.493726 13 H 3.827805 4.349949 4.528561 2.140464 3.071190 14 C 4.010012 4.172184 4.570707 1.315699 2.072645 15 H 4.172184 4.582870 4.568598 2.092540 3.042648 16 H 4.570707 4.568598 5.049523 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506791 3.233643 2.646058 0.000000 15 H 2.768021 3.572251 2.465144 1.074787 0.000000 16 H 3.486699 4.129334 3.715712 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3063070 2.4042674 1.8752411 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0082434205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256413 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109076 0.000437421 0.000077582 2 1 0.000076659 0.000105991 0.000286694 3 6 -0.000025101 0.000022907 -0.000061665 4 1 0.000011248 0.000025506 -0.000011852 5 1 -0.000013998 -0.000006033 -0.000034771 6 6 -0.000225606 -0.000456944 0.000125768 7 1 -0.000106688 -0.000121032 -0.000293938 8 1 -0.000026553 -0.000007769 0.000031644 9 6 0.000109171 0.000437391 -0.000077579 10 1 -0.000076635 0.000106008 -0.000286688 11 6 0.000025107 0.000022901 0.000061665 12 1 -0.000011243 0.000025508 0.000011852 13 1 0.000013997 -0.000006036 0.000034771 14 6 0.000225507 -0.000456988 -0.000125771 15 1 0.000106661 -0.000121055 0.000293932 16 1 0.000026551 -0.000007775 -0.000031644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456988 RMS 0.000171461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338785515 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94089 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531894 0.044560 -0.280776 2 1 0 -1.719589 -0.000292 -1.340746 3 6 0 -0.726007 -1.100582 0.278005 4 1 0 -1.200436 -2.040222 0.009166 5 1 0 -0.697579 -1.045793 1.360965 6 6 0 -1.983836 1.063297 0.418520 7 1 0 -1.810386 1.147055 1.475954 8 1 0 -2.542375 1.859012 -0.036472 9 6 0 1.531904 0.044223 0.280776 10 1 0 1.719588 -0.000675 1.340746 11 6 0 0.725766 -1.100740 -0.278010 12 1 0 1.199989 -2.040484 -0.009176 13 1 0 0.697349 -1.045939 -1.360970 14 6 0 1.984069 1.062865 -0.418514 15 1 0 1.810638 1.146665 -1.475948 16 1 0 2.542782 1.858454 0.036481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130785 2.500619 1.086407 0.000000 5 H 2.140156 3.071940 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506841 3.226936 2.644035 7 H 2.092642 3.042769 2.768182 3.561213 2.461736 8 H 2.091169 2.415598 3.486729 4.123942 3.714026 9 C 3.114836 3.633665 2.531551 3.447371 2.706573 10 H 3.633665 4.361001 2.884467 3.802552 2.633510 11 C 2.531551 2.884468 1.554606 2.162257 2.171444 12 H 3.447371 3.802552 2.162257 2.400496 2.543121 13 H 2.706573 2.633510 2.171444 2.543121 3.058554 14 C 3.663047 3.962056 3.536970 4.466892 3.847625 15 H 3.716933 3.714335 3.815893 4.629080 4.375625 16 H 4.471448 4.849690 4.415792 5.404822 4.548499 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.663047 3.716933 4.471448 0.000000 10 H 3.962056 3.714335 4.849690 1.077393 0.000000 11 C 3.536969 3.815893 4.415791 1.507661 2.195039 12 H 4.466892 4.629080 5.404822 2.130785 2.500619 13 H 3.847624 4.375625 4.548499 2.140156 3.071940 14 C 4.055230 4.241932 4.611778 1.315709 2.072694 15 H 4.241932 4.671781 4.639854 2.092642 3.042769 16 H 4.611778 4.639854 5.085680 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226935 2.644035 0.000000 15 H 2.768182 3.561213 2.461736 1.074834 0.000000 16 H 3.486729 4.123942 3.714026 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469306 2.3769557 1.8647867 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8405395354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333886 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115359 0.000429480 0.000082253 2 1 0.000069557 0.000100268 0.000300781 3 6 -0.000024643 0.000016792 -0.000058428 4 1 0.000012754 0.000027810 -0.000010104 5 1 -0.000013748 -0.000005677 -0.000037685 6 6 -0.000188613 -0.000445861 0.000110319 7 1 -0.000095622 -0.000114882 -0.000308617 8 1 -0.000023359 -0.000007888 0.000032624 9 6 0.000115452 0.000429451 -0.000082251 10 1 -0.000069534 0.000100284 -0.000300776 11 6 0.000024647 0.000016786 0.000058429 12 1 -0.000012748 0.000027813 0.000010105 13 1 0.000013747 -0.000005680 0.000037684 14 6 0.000188516 -0.000445899 -0.000110322 15 1 0.000095596 -0.000114903 0.000308613 16 1 0.000023357 -0.000007893 -0.000032624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445899 RMS 0.000168654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.366034777 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25522 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528721 0.052339 -0.280612 2 1 0 -1.693415 0.026157 -1.345025 3 6 0 -0.727227 -1.097939 0.274022 4 1 0 -1.202037 -2.034908 -0.003709 5 1 0 -0.704800 -1.050658 1.357526 6 6 0 -2.004640 1.053530 0.428087 7 1 0 -1.854901 1.118323 1.490505 8 1 0 -2.560316 1.853089 -0.023630 9 6 0 1.528733 0.052002 0.280612 10 1 0 1.693421 0.025780 1.345025 11 6 0 0.726986 -1.098097 -0.274028 12 1 0 1.201592 -2.035171 0.003698 13 1 0 0.704569 -1.050806 -1.357531 14 6 0 2.004871 1.053093 -0.428082 15 1 0 1.855146 1.117924 -1.490500 16 1 0 2.560722 1.852528 0.023639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 H 2.130726 2.507702 1.086503 0.000000 5 H 2.139847 3.072568 1.084767 1.751842 0.000000 6 C 1.315727 2.072748 2.506859 3.220104 2.642168 7 H 2.092743 3.042882 2.768266 3.549897 2.458637 8 H 2.091155 2.415632 3.486744 4.118475 3.712449 9 C 3.108537 3.609100 2.532146 3.448643 2.713719 10 H 3.609100 4.325162 2.875644 3.801209 2.628752 11 C 2.532146 2.875644 1.554057 2.161439 2.171227 12 H 3.448643 3.801209 2.161439 2.403641 2.537014 13 H 2.713719 2.628752 2.171227 2.537014 3.059061 14 C 3.675532 3.946227 3.547429 4.472148 3.867361 15 H 3.748314 3.715563 3.833045 4.636514 4.400832 16 H 4.478482 4.827686 4.424766 5.410292 4.568520 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073367 1.824855 0.000000 9 C 3.675532 3.748314 4.478482 0.000000 10 H 3.946226 3.715562 4.827686 1.077397 0.000000 11 C 3.547429 3.833045 4.424766 1.507698 2.195091 12 H 4.472148 4.636514 5.410292 2.130726 2.507702 13 H 3.867361 4.400832 4.568520 2.139847 3.072568 14 C 4.099904 4.310809 4.652366 1.315727 2.072748 15 H 4.310809 4.759290 4.710465 2.092743 3.042882 16 H 4.652366 4.710465 5.121257 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220104 2.642168 0.000000 15 H 2.768266 3.549897 2.458637 1.074873 0.000000 16 H 3.486744 4.118475 3.712449 1.073367 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3896215 2.3505157 1.8544502 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6809993575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405622 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123056 0.000419053 0.000087134 2 1 0.000061018 0.000093096 0.000311804 3 6 -0.000023543 0.000012000 -0.000053761 4 1 0.000013852 0.000029399 -0.000008079 5 1 -0.000013101 -0.000005018 -0.000039556 6 6 -0.000152528 -0.000433174 0.000092937 7 1 -0.000083423 -0.000107244 -0.000320268 8 1 -0.000020576 -0.000008076 0.000032867 9 6 0.000123147 0.000419024 -0.000087132 10 1 -0.000060997 0.000093111 -0.000311801 11 6 0.000023546 0.000011994 0.000053761 12 1 -0.000013846 0.000029402 0.000008079 13 1 0.000013100 -0.000005021 0.000039556 14 6 0.000152434 -0.000433205 -0.000092939 15 1 0.000083399 -0.000107263 0.000320265 16 1 0.000020574 -0.000008080 -0.000032868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433205 RMS 0.000165399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394504402 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56956 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525463 0.060333 -0.280072 2 1 0 -1.667143 0.053353 -1.348085 3 6 0 -0.728427 -1.095266 0.270045 4 1 0 -1.203628 -2.029396 -0.016784 5 1 0 -0.711997 -1.055763 1.354012 6 6 0 -2.025288 1.043531 0.437357 7 1 0 -1.899241 1.088809 1.503887 8 1 0 -2.578067 1.847069 -0.010810 9 6 0 1.525476 0.059997 0.280072 10 1 0 1.667154 0.052981 1.348086 11 6 0 0.728187 -1.095424 -0.270050 12 1 0 1.203183 -2.029660 0.016774 13 1 0 0.711766 -1.055912 -1.354017 14 6 0 2.025516 1.043089 -0.437352 15 1 0 1.899480 1.088400 -1.503881 16 1 0 2.578472 1.846504 0.010819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195190 0.000000 4 H 2.130696 2.514966 1.086594 0.000000 5 H 2.139539 3.073072 1.084811 1.751783 0.000000 6 C 1.315753 2.072806 2.506849 3.213137 2.640459 7 H 2.092840 3.042989 2.768276 3.538293 2.455850 8 H 2.091149 2.415679 3.486744 4.112919 3.710983 9 C 3.101933 3.583818 2.532748 3.449883 2.721131 10 H 3.583818 4.287992 2.866959 3.800073 2.624826 11 C 2.532748 2.866959 1.553521 2.160638 2.171009 12 H 3.449883 3.800073 2.160638 2.407045 2.530730 13 H 2.721131 2.624826 2.171009 2.530730 3.059497 14 C 3.687817 3.929980 3.557692 4.477099 3.886920 15 H 3.779532 3.717041 3.849819 4.643424 4.425472 16 H 4.485232 4.804920 4.433598 5.415500 4.588519 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.687817 3.779532 4.485231 0.000000 10 H 3.929980 3.717041 4.804920 1.077392 0.000000 11 C 3.557692 3.849819 4.433598 1.507748 2.195190 12 H 4.477099 4.643424 5.415500 2.130696 2.514966 13 H 3.886920 4.425472 4.588519 2.139539 3.073072 14 C 4.144168 4.378837 4.692686 1.315753 2.072806 15 H 4.378837 4.845302 4.780509 2.092840 3.042989 16 H 4.692686 4.780509 5.156584 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213137 2.640459 0.000000 15 H 2.768276 3.538293 2.455850 1.074906 0.000000 16 H 3.486744 4.112919 3.710983 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4346543 2.3247719 1.8441485 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5279518508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471030 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132176 0.000405945 0.000091806 2 1 0.000051224 0.000084610 0.000320198 3 6 -0.000021869 0.000007862 -0.000047712 4 1 0.000014607 0.000030307 -0.000005781 5 1 -0.000012105 -0.000004106 -0.000040534 6 6 -0.000114847 -0.000418142 0.000073452 7 1 -0.000070055 -0.000098236 -0.000329421 8 1 -0.000017945 -0.000008207 0.000032394 9 6 0.000132264 0.000405915 -0.000091804 10 1 -0.000051206 0.000084622 -0.000320196 11 6 0.000021871 0.000007857 0.000047712 12 1 -0.000014600 0.000030310 0.000005781 13 1 0.000012104 -0.000004109 0.000040534 14 6 0.000114756 -0.000418166 -0.000073454 15 1 0.000070033 -0.000098252 0.000329419 16 1 0.000017943 -0.000008210 -0.000032394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418166 RMS 0.000161597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427327102 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88389 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522192 0.068501 -0.279137 2 1 0 -1.640929 0.081143 -1.349880 3 6 0 -0.729590 -1.092520 0.266124 4 1 0 -1.205178 -2.023679 -0.029899 5 1 0 -0.719082 -1.060980 1.350466 6 6 0 -2.045849 1.033298 0.446290 7 1 0 -1.943398 1.058619 1.516032 8 1 0 -2.595777 1.840882 0.001930 9 6 0 1.522207 0.068166 0.279138 10 1 0 1.640947 0.080777 1.349881 11 6 0 0.729351 -1.092678 -0.266129 12 1 0 1.204735 -2.023943 0.029889 13 1 0 0.718850 -1.061131 -1.350471 14 6 0 2.046076 1.032852 -0.446285 15 1 0 1.943630 1.058201 -1.516027 16 1 0 2.596180 1.840313 -0.001921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195334 0.000000 4 H 2.130689 2.522401 1.086679 0.000000 5 H 2.139234 3.073453 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206025 2.638910 7 H 2.092936 3.043090 2.768212 3.526391 2.453377 8 H 2.091152 2.415742 3.486732 4.107264 3.709627 9 C 3.095164 3.557991 2.533368 3.451080 2.728753 10 H 3.557991 4.249637 2.858426 3.799073 2.621706 11 C 2.533368 2.858426 1.552998 2.159854 2.170793 12 H 3.451080 3.799073 2.159854 2.410655 2.524340 13 H 2.728753 2.621706 2.170793 2.524340 3.059854 14 C 3.700061 3.913596 3.567780 4.481787 3.906219 15 H 3.810685 3.719046 3.866234 4.649898 4.449465 16 H 4.491900 4.781712 4.442309 5.420475 4.608407 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.700061 3.810685 4.491899 0.000000 10 H 3.913596 3.719046 4.781712 1.077380 0.000000 11 C 3.567780 3.866234 4.442309 1.507812 2.195334 12 H 4.481787 4.649898 5.420475 2.130689 2.522401 13 H 3.906219 4.449465 4.608407 2.139234 3.073453 14 C 4.188143 4.446037 4.732928 1.315787 2.072869 15 H 4.446037 4.929742 4.850051 2.092936 3.043090 16 H 4.732928 4.850051 5.191959 2.091152 2.415742 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206025 2.638910 0.000000 15 H 2.768212 3.526391 2.453377 1.074935 0.000000 16 H 3.486732 4.107263 3.709627 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822907 2.2995713 1.8338093 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3798678933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529196 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142740 0.000389800 0.000095908 2 1 0.000040273 0.000074868 0.000325958 3 6 -0.000019650 0.000003911 -0.000040249 4 1 0.000015036 0.000030500 -0.000003214 5 1 -0.000010776 -0.000002979 -0.000040651 6 6 -0.000073681 -0.000400007 0.000051662 7 1 -0.000055457 -0.000087889 -0.000336150 8 1 -0.000015273 -0.000008175 0.000031158 9 6 0.000142825 0.000389768 -0.000095906 10 1 -0.000040256 0.000074878 -0.000325956 11 6 0.000019651 0.000003907 0.000040249 12 1 -0.000015029 0.000030503 0.000003215 13 1 0.000010776 -0.000002982 0.000040651 14 6 0.000073593 -0.000400022 -0.000051665 15 1 0.000055438 -0.000087903 0.000336149 16 1 0.000015271 -0.000008178 -0.000031159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400022 RMS 0.000157206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468566046 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19823 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518993 0.076798 -0.277793 2 1 0 -1.614949 0.109367 -1.350377 3 6 0 -0.730700 -1.089657 0.262312 4 1 0 -1.206662 -2.017751 -0.042886 5 1 0 -0.725960 -1.066174 1.346935 6 6 0 -2.066400 1.022832 0.454851 7 1 0 -1.987355 1.027866 1.526888 8 1 0 -2.613604 1.834452 0.014527 9 6 0 1.519010 0.076464 0.277793 10 1 0 1.614973 0.109007 1.350377 11 6 0 0.730461 -1.089816 -0.262318 12 1 0 1.206220 -2.018016 0.042875 13 1 0 0.725727 -1.066326 -1.346940 14 6 0 2.066625 1.022381 -0.454846 15 1 0 1.987581 1.027438 -1.526882 16 1 0 2.614006 1.833879 -0.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529993 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198755 2.637525 7 H 2.093028 3.043185 2.768075 3.514179 2.451225 8 H 2.091165 2.415821 3.486709 4.101494 3.708388 9 C 3.088388 3.531815 2.534023 3.452226 2.736526 10 H 3.531815 4.210281 2.850063 3.798145 2.619357 11 C 2.534023 2.850063 1.552491 2.159088 2.170580 12 H 3.452226 3.798145 2.159088 2.414406 2.517915 13 H 2.736526 2.619357 2.170580 2.517915 3.060124 14 C 3.712429 3.897377 3.577715 4.486259 3.925176 15 H 3.841874 3.721858 3.882314 4.656030 4.472733 16 H 4.498703 4.758416 4.450928 5.425253 4.628092 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712429 3.841874 4.498703 0.000000 10 H 3.897377 3.721858 4.758416 1.077360 0.000000 11 C 3.577715 3.882314 4.450928 1.507892 2.195523 12 H 4.486259 4.656030 5.425253 2.130697 2.529993 13 H 3.925176 4.472733 4.628092 2.138931 3.073709 14 C 4.231955 4.512433 4.773292 1.315827 2.072938 15 H 4.512433 5.012547 4.919158 2.093028 3.043185 16 H 4.773292 4.919158 5.227691 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198755 2.637525 0.000000 15 H 2.768075 3.514179 2.451225 1.074958 0.000000 16 H 3.486709 4.101494 3.708388 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328126 2.2747587 1.8233591 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2351319203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\IRC_iii)opt.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578941 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154650 0.000370269 0.000099135 2 1 0.000028251 0.000063938 0.000328659 3 6 -0.000016912 -0.000000211 -0.000031386 4 1 0.000015105 0.000029869 -0.000000426 5 1 -0.000009127 -0.000001687 -0.000039833 6 6 -0.000027540 -0.000378063 0.000027405 7 1 -0.000039591 -0.000076227 -0.000340093 8 1 -0.000012409 -0.000007864 0.000029061 9 6 0.000154731 0.000370235 -0.000099134 10 1 -0.000028237 0.000063945 -0.000328658 11 6 0.000016912 -0.000000215 0.000031386 12 1 -0.000015098 0.000029872 0.000000426 13 1 0.000009127 -0.000001689 0.000039833 14 6 0.000027457 -0.000378068 -0.000027407 15 1 0.000039575 -0.000076238 0.000340092 16 1 0.000012407 -0.000007866 -0.000029061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378068 RMS 0.000152254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524480810 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51256 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31435 3 -0.00465 0.62862 4 -0.00964 0.94289 5 -0.01551 1.25713 6 -0.02166 1.57136 7 -0.02767 1.88556 8 -0.03324 2.19971 9 -0.03821 2.51376 10 -0.04254 2.82770 11 -0.04629 3.14162 12 -0.04954 3.45568 13 -0.05239 3.76986 14 -0.05491 4.08413 15 -0.05712 4.39843 16 -0.05907 4.71275 17 -0.06079 5.02707 18 -0.06230 5.34139 19 -0.06364 5.65572 20 -0.06481 5.97004 21 -0.06584 6.28437 22 -0.06674 6.59870 23 -0.06754 6.91304 24 -0.06823 7.22739 25 -0.06884 7.54175 26 -0.06936 7.85610 27 -0.06981 8.17045 28 -0.07019 8.48477 29 -0.07050 8.79906 30 -0.07077 9.11329 31 -0.07099 9.42744 32 -0.07117 9.74151 33 -0.07132 10.05553 34 -0.07145 10.36959 35 -0.07156 10.68373 36 -0.07167 10.99796 37 -0.07176 11.31224 38 -0.07185 11.62656 39 -0.07194 11.94089 40 -0.07201 12.25522 41 -0.07208 12.56956 42 -0.07215 12.88389 43 -0.07221 13.19823 44 -0.07226 13.51256 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518993 0.076798 -0.277793 2 1 0 -1.614949 0.109367 -1.350377 3 6 0 -0.730700 -1.089657 0.262312 4 1 0 -1.206662 -2.017751 -0.042886 5 1 0 -0.725960 -1.066174 1.346935 6 6 0 -2.066400 1.022832 0.454851 7 1 0 -1.987355 1.027866 1.526888 8 1 0 -2.613604 1.834452 0.014527 9 6 0 1.519010 0.076464 0.277793 10 1 0 1.614973 0.109007 1.350377 11 6 0 0.730461 -1.089816 -0.262318 12 1 0 1.206220 -2.018016 0.042875 13 1 0 0.725727 -1.066326 -1.346940 14 6 0 2.066625 1.022381 -0.454846 15 1 0 1.987581 1.027438 -1.526882 16 1 0 2.614006 1.833879 -0.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529993 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198755 2.637525 7 H 2.093028 3.043185 2.768075 3.514179 2.451225 8 H 2.091165 2.415821 3.486709 4.101494 3.708388 9 C 3.088388 3.531815 2.534023 3.452226 2.736526 10 H 3.531815 4.210281 2.850063 3.798145 2.619357 11 C 2.534023 2.850063 1.552491 2.159088 2.170580 12 H 3.452226 3.798145 2.159088 2.414406 2.517915 13 H 2.736526 2.619357 2.170580 2.517915 3.060124 14 C 3.712429 3.897377 3.577715 4.486259 3.925176 15 H 3.841874 3.721858 3.882314 4.656030 4.472733 16 H 4.498703 4.758416 4.450928 5.425253 4.628092 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712429 3.841874 4.498703 0.000000 10 H 3.897377 3.721858 4.758416 1.077360 0.000000 11 C 3.577715 3.882314 4.450928 1.507892 2.195523 12 H 4.486259 4.656030 5.425253 2.130697 2.529993 13 H 3.925176 4.472733 4.628092 2.138931 3.073709 14 C 4.231955 4.512433 4.773292 1.315827 2.072938 15 H 4.512433 5.012547 4.919158 2.093028 3.043185 16 H 4.773292 4.919158 5.227691 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198755 2.637525 0.000000 15 H 2.768075 3.514179 2.451225 1.074958 0.000000 16 H 3.486709 4.101494 3.708388 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328126 2.2747587 1.8233591 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.268843 -0.048455 -0.049950 0.548312 2 H 0.398271 0.462422 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268843 -0.041344 5.459646 0.387636 0.391173 -0.078619 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000914 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078619 0.000914 0.001887 5.185863 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001075 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246646 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001075 0.000144 -0.091708 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091708 -0.000211 0.246646 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000818 0.000025 0.000742 -0.000048 7 H 0.471517 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267895 0.398271 0.268843 -0.048455 10 H 0.000032 0.000000 0.398271 0.462422 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268843 -0.041344 5.459646 0.387636 12 H 0.000000 0.000001 -0.048455 -0.000441 0.387636 0.504488 13 H 0.000006 0.000000 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548312 -0.040426 -0.078619 0.000914 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023300 0.000914 0.000067 -0.000063 13 H 0.500306 0.001887 0.002350 0.000054 14 C 0.001887 5.185863 0.399826 0.396277 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191788 2 H 0.217192 3 C -0.457340 4 H 0.222576 5 H 0.214033 6 C -0.415690 7 H 0.202392 8 H 0.208625 9 C -0.191788 10 H 0.217192 11 C -0.457340 12 H 0.222576 13 H 0.214033 14 C -0.415690 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025404 3 C -0.020731 6 C -0.004673 9 C 0.025404 11 C -0.020731 14 C -0.004673 APT charges: 1 1 C -0.480141 2 H 0.423339 3 C -0.914512 4 H 0.501430 5 H 0.382133 6 C -0.903157 7 H 0.394924 8 H 0.595984 9 C -0.480141 10 H 0.423339 11 C -0.914512 12 H 0.501430 13 H 0.382133 14 C -0.903157 15 H 0.394924 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056802 3 C -0.030950 6 C 0.087752 9 C -0.056802 11 C -0.030950 14 C 0.087752 Electronic spatial extent (au): = 723.7081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3209 XY= 0.0004 XZ= 0.5882 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6266 ZZ= 2.5001 XY= 0.0004 XZ= 0.5882 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.6046 ZZZ= 0.0000 XYY= -0.0017 XXY= 7.6821 XXZ= -0.0002 XZZ= 0.0001 YZZ= 1.1670 YYZ= 0.0002 XYZ= -0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2018 YYYY= -258.7881 ZZZZ= -99.8210 XXXY= 0.0311 XXXZ= 38.0106 YYYX= 0.0149 YYYZ= -0.0040 ZZZX= 28.6775 ZZZY= -0.0034 XXYY= -131.7686 XXZZ= -117.7573 YYZZ= -63.0239 XXYZ= -0.0017 YYXZ= 11.5314 ZZXY= 0.0060 N-N= 2.192351319203D+02 E-N=-9.767315410859D+02 KE= 2.312753281980D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 0.002 52.553 -4.475 0.000 52.013 This type of calculation cannot be archived. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 14:56:02 2015.