Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7852. 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 02-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutoria l\chair_boat\Chair_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63183 0.66303 0. C -1.06688 1.86936 0.53436 C -0.63124 3.07545 -0.00019 H -0.95528 -0.25655 0.45555 H -0.47787 0.5909 -1.06071 H -1.45851 1.86951 1.5364 H -0.95481 3.99519 0.45492 H -0.47713 3.1471 -1.06091 C 1.32238 0.66274 0.51331 C 1.758 1.86889 -0.02097 C 1.32267 3.0751 0.51349 H 1.646 -0.25677 0.05777 H 1.16817 0.5907 1.57399 H 2.1499 1.86889 -1.0229 H 1.64674 3.99464 0.05833 H 1.16849 3.14686 1.57419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631825 0.663027 0.000000 2 6 0 -1.066880 1.869364 0.534360 3 6 0 -0.631239 3.075445 -0.000192 4 1 0 -0.955280 -0.256549 0.455552 5 1 0 -0.477865 0.590897 -1.060710 6 1 0 -1.458509 1.869513 1.536401 7 1 0 -0.954812 3.995191 0.454916 8 1 0 -0.477131 3.147097 -1.060909 9 6 0 1.322382 0.662744 0.513307 10 6 0 1.758002 1.868888 -0.020972 11 6 0 1.322666 3.075098 0.513493 12 1 0 1.646001 -0.256767 0.057766 13 1 0 1.168174 0.590702 1.573995 14 1 0 2.149901 1.868892 -1.022904 15 1 0 1.646736 3.994642 0.058329 16 1 0 1.168490 3.146863 1.574187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 C 2.412419 1.389302 0.000000 4 H 1.075997 2.130299 3.378593 0.000000 5 H 1.074250 2.127361 2.705772 1.801427 0.000000 6 H 2.121213 1.075853 2.121265 2.437544 3.056388 7 H 3.378549 2.130261 1.075991 4.251741 3.756836 8 H 2.705561 2.127272 1.074246 3.756738 2.556200 9 C 2.020498 2.676742 3.146656 2.456864 2.392401 10 C 2.676904 2.878950 2.676693 3.479433 2.777305 11 C 3.146713 2.676595 2.020302 4.036369 3.448374 12 H 2.457203 3.479554 4.036436 2.631519 2.545649 13 H 2.392214 2.776919 3.448173 2.545153 3.106624 14 H 3.199757 3.573898 3.199445 4.042954 2.922303 15 H 4.036695 3.479529 2.457136 5.000090 4.165533 16 H 3.447991 2.776710 2.392236 4.164728 4.023199 6 7 8 9 10 6 H 0.000000 7 H 2.437587 0.000000 8 H 3.056361 1.801435 0.000000 9 C 3.199433 4.036611 3.447958 0.000000 10 C 3.573704 3.479511 2.776888 1.389245 0.000000 11 C 3.199174 2.457013 2.392320 2.412355 1.389285 12 H 4.042946 5.000110 4.164782 1.075986 2.130059 13 H 2.921683 4.165327 4.023046 1.074257 2.127339 14 H 4.423875 4.042814 2.921737 2.121208 1.075850 15 H 4.042700 2.631603 2.545946 3.378426 2.130141 16 H 2.921331 2.545750 3.106735 2.705549 2.127270 11 12 13 14 15 11 C 0.000000 12 H 3.378396 0.000000 13 H 2.705689 1.801519 0.000000 14 H 2.121265 2.437250 3.056377 0.000000 15 H 1.075991 4.251409 3.756737 2.437428 0.000000 16 H 1.074241 3.756626 2.556160 3.056347 1.801465 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): 4.5905576 4.0339162 2.4716879 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 231.7601876298 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619322451 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 4.84D-02 1.03D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.59D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97944 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12131 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61265 1.62741 1.67680 Alpha virt. eigenvalues -- 1.77718 1.95842 2.00063 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373106 0.438542 -0.112833 0.387634 0.397077 -0.042382 2 C 0.438542 5.303749 0.438396 -0.044465 -0.049720 0.407684 3 C -0.112833 0.438396 5.373127 0.003384 0.000554 -0.042379 4 H 0.387634 -0.044465 0.003384 0.471752 -0.024086 -0.002377 5 H 0.397077 -0.049720 0.000554 -0.024086 0.474384 0.002274 6 H -0.042382 0.407684 -0.042379 -0.002377 0.002274 0.468745 7 H 0.003384 -0.044464 0.387640 -0.000062 -0.000042 -0.002377 8 H 0.000556 -0.049736 0.397072 -0.000042 0.001855 0.002275 9 C 0.093222 -0.055814 -0.018450 -0.010556 -0.020986 0.000218 10 C -0.055787 -0.052678 -0.055825 0.001084 -0.006382 0.000010 11 C -0.018450 -0.055842 0.093417 0.000187 0.000460 0.000216 12 H -0.010541 0.001084 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021008 -0.006391 0.000460 -0.000564 0.000958 0.000398 14 H 0.000218 0.000010 0.000216 -0.000016 0.000397 0.000004 15 H 0.000187 0.001084 -0.010553 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006391 -0.021012 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093222 -0.055787 -0.018450 -0.010541 2 C -0.044464 -0.049736 -0.055814 -0.052678 -0.055842 0.001084 3 C 0.387640 0.397072 -0.018450 -0.055825 0.093417 0.000187 4 H -0.000062 -0.000042 -0.010556 0.001084 0.000187 -0.000292 5 H -0.000042 0.001855 -0.020986 -0.006382 0.000460 -0.000563 6 H -0.002377 0.002275 0.000218 0.000010 0.000216 -0.000016 7 H 0.471740 -0.024079 0.000187 0.001083 -0.010561 0.000000 8 H -0.024079 0.474414 0.000461 -0.006384 -0.021002 -0.000011 9 C 0.000187 0.000461 5.373171 0.438510 -0.112849 0.387644 10 C 0.001083 -0.006384 0.438510 5.303747 0.438381 -0.044497 11 C -0.010561 -0.021002 -0.112849 0.438381 5.373179 0.003387 12 H 0.000000 -0.000011 0.387644 -0.044497 0.003387 0.471772 13 H -0.000011 -0.000005 0.397088 -0.049722 0.000555 -0.024076 14 H -0.000016 0.000398 -0.042383 0.407695 -0.042378 -0.002380 15 H -0.000292 -0.000562 0.003386 -0.044480 0.387641 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049733 0.397081 -0.000042 13 14 15 16 1 C -0.021008 0.000218 0.000187 0.000461 2 C -0.006391 0.000010 0.001084 -0.006391 3 C 0.000460 0.000216 -0.010553 -0.021012 4 H -0.000564 -0.000016 0.000000 -0.000011 5 H 0.000958 0.000397 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000563 8 H -0.000005 0.000398 -0.000562 0.000959 9 C 0.397088 -0.042383 0.003386 0.000555 10 C -0.049722 0.407695 -0.044480 -0.049733 11 C 0.000555 -0.042378 0.387641 0.397081 12 H -0.024076 -0.002380 -0.000062 -0.000042 13 H 0.474392 0.002274 -0.000042 0.001855 14 H 0.002274 0.468737 -0.002379 0.002275 15 H -0.000042 -0.002379 0.471763 -0.024077 16 H 0.001855 0.002275 -0.024077 0.474417 Mulliken charges: 1 1 C -0.433386 2 C -0.225047 3 C -0.433402 4 H 0.218432 5 H 0.223835 6 H 0.207327 7 H 0.218433 8 H 0.223831 9 C -0.433403 10 C -0.225022 11 C -0.433419 12 H 0.218408 13 H 0.223839 14 H 0.207329 15 H 0.218413 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 2 C -0.017720 3 C 0.008862 9 C 0.008843 10 C -0.017693 11 C 0.008828 APT charges: 1 1 C -0.553971 2 C -0.378565 3 C -1.246245 4 H 0.315178 5 H 0.359964 6 H 0.484403 7 H 0.754629 8 H 0.389145 9 C -0.714442 10 C -0.368515 11 C -1.406759 12 H 0.309322 13 H 0.413750 14 H 0.450544 15 H 0.748630 16 H 0.442931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121171 2 C 0.105838 3 C -0.102470 9 C 0.008631 10 C 0.082029 11 C -0.215198 Electronic spatial extent (au): = 1174.1857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6416 ZZ= -36.8766 XY= 0.0014 XZ= -2.0246 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3231 ZZ= 2.0881 XY= 0.0014 XZ= -2.0246 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.9944 YYY= -199.8508 ZZZ= -28.3946 XYY= -12.3105 XXY= -82.9377 XXZ= -12.7915 XZZ= -13.7819 YZZ= -68.9272 YYZ= -9.1469 XYZ= -3.7836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.4132 YYYY= -1055.3019 ZZZZ= -101.0730 XXXY= -85.9560 XXXZ= -25.7658 YYYX= -69.0406 YYYZ= -51.2903 ZZZX= -12.8645 ZZZY= -53.0725 XXYY= -270.7468 XXZZ= -81.5060 YYZZ= -200.0080 XXYZ= -23.9055 YYXZ= -14.2561 ZZXY= -25.7592 N-N= 2.317601876298D+02 E-N=-1.001861108173D+03 KE= 2.312266633889D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.866 0.001 69.191 -7.398 0.002 45.878 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 -0.000001427 0.000017988 -0.000008595 2 6 -0.000021462 -0.000038947 0.000013143 3 6 0.000032874 -0.000012976 -0.000014878 4 1 -0.000029338 0.000020921 0.000006271 5 1 0.000012540 0.000015000 0.000006146 6 1 0.000000159 0.000003255 0.000000161 7 1 -0.000006453 -0.000008829 0.000012345 8 1 0.000006178 0.000001021 -0.000000745 9 6 0.000042787 0.000012614 0.000005417 10 6 -0.000005460 -0.000023815 -0.000010441 11 6 -0.000014268 0.000012031 0.000001203 12 1 -0.000004674 -0.000012588 0.000006758 13 1 -0.000000490 0.000003558 -0.000015204 14 1 -0.000000864 0.000002620 -0.000001141 15 1 -0.000005696 0.000004496 -0.000002224 16 1 -0.000004406 0.000003652 0.000001784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042787 RMS 0.000014251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954572 -1.209551 -0.253447 2 6 0 -1.412403 0.007221 0.277693 3 6 0 -0.999541 1.202873 -0.260080 4 1 0 -1.300906 -2.124527 0.196720 5 1 0 -0.833926 -1.280592 -1.320173 6 1 0 -1.804043 0.003309 1.279731 7 1 0 -1.300229 2.127218 0.200427 8 1 0 -0.812135 1.275614 -1.314778 9 6 0 0.954080 -1.209825 0.253421 10 6 0 1.412480 0.006743 -0.277636 11 6 0 0.999920 1.202520 0.260051 12 1 0 1.300565 -2.124739 -0.196730 13 1 0 0.833189 -1.280783 1.320133 14 1 0 1.804378 0.002685 -1.279568 15 1 0 1.301116 2.126672 -0.200511 16 1 0 0.812438 1.275385 1.314722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404369 0.000000 3 C 2.412853 1.374496 0.000000 4 H 1.076929 2.136196 3.372103 0.000000 5 H 1.075875 2.132199 2.705333 1.797571 0.000000 6 H 2.131493 1.075861 2.111206 2.440030 3.057618 7 H 3.385190 2.124369 1.075590 4.251747 3.760696 8 H 2.706059 2.122523 1.073685 3.752929 2.556304 9 C 1.974808 2.661209 3.146654 2.434102 2.382891 10 C 2.661370 2.878950 2.692375 3.482784 2.791138 11 C 3.146713 2.692277 2.066006 4.045621 3.467844 12 H 2.434425 3.482890 4.045677 2.631055 2.555535 13 H 2.382713 2.790757 3.467639 2.555058 3.122578 14 H 3.183433 3.573900 3.215863 4.043172 2.934126 15 H 4.027569 3.476196 2.479914 5.000099 4.173906 16 H 3.428759 2.762895 2.401776 4.156386 4.023208 6 7 8 9 10 6 H 0.000000 7 H 2.435101 0.000000 8 H 3.055178 1.805356 0.000000 9 C 3.183119 4.027477 3.428727 0.000000 10 C 3.573712 3.476168 2.763080 1.404346 0.000000 11 C 3.215596 2.479779 2.401869 2.412789 1.374480 12 H 4.043156 5.000100 4.156433 1.076919 2.135951 13 H 2.933516 4.173690 4.023060 1.075884 2.132174 14 H 4.423879 4.042599 2.909937 2.131488 1.075857 15 H 4.042498 2.632061 2.536084 3.385070 2.124252 16 H 2.909531 2.535870 3.090875 2.706047 2.122523 11 12 13 14 15 11 C 0.000000 12 H 3.371897 0.000000 13 H 2.705248 1.797659 0.000000 14 H 2.111204 2.439734 3.057605 0.000000 15 H 1.075590 4.251412 3.760593 2.434945 0.000000 16 H 1.073680 3.752812 2.556258 3.055168 1.805388 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): 4.5904643 4.0330833 2.4713599 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 231.7589731048 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= -0.652947 -3.532052 -0.485027 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.620543443 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= 4.77D-02 1.02D-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= 3.00D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 1.87D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-12 4.17D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.29D-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 0.012682805 -0.002324684 0.001535074 2 6 -0.000080887 0.003520439 0.000364033 3 6 -0.012522257 -0.001239642 -0.002209020 4 1 -0.000025477 0.000214307 -0.000159590 5 1 -0.000387039 -0.000052388 0.000258971 6 1 -0.000050068 0.000136882 -0.000014886 7 1 -0.000064559 -0.000099028 0.000023288 8 1 0.000498354 -0.000158809 0.000495963 9 6 -0.012642093 -0.002324892 -0.001539018 10 6 0.000054965 0.003534483 -0.000361507 11 6 0.012541052 -0.001218505 0.002196491 12 1 -0.000009161 0.000180887 0.000172728 13 1 0.000399259 -0.000063650 -0.000267882 14 1 0.000049072 0.000136096 0.000013789 15 1 0.000052916 -0.000085519 -0.000013127 16 1 -0.000496883 -0.000155978 -0.000495306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012682805 RMS 0.003791089 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 = 0.000006085 at pt 1 Maximum DWI gradient std dev = 0.024461139 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931619 -1.213392 -0.250080 2 6 0 -1.412401 0.013725 0.278134 3 6 0 -1.022329 1.200173 -0.263448 4 1 0 -1.301666 -2.123040 0.194068 5 1 0 -0.841732 -1.282438 -1.321134 6 1 0 -1.805733 0.005991 1.279448 7 1 0 -1.302710 2.128024 0.201596 8 1 0 -0.800750 1.272965 -1.310620 9 6 0 0.931168 -1.213690 0.250062 10 6 0 1.412455 0.013252 -0.278095 11 6 0 1.022723 1.199844 0.263422 12 1 0 1.300963 -2.123461 -0.194028 13 1 0 0.841159 -1.282699 1.321113 14 1 0 1.805959 0.005372 -1.279340 15 1 0 1.303477 2.127588 -0.201616 16 1 0 0.801083 1.272744 1.310571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419851 0.000000 3 C 2.415306 1.361296 0.000000 4 H 1.077804 2.141283 3.366170 0.000000 5 H 1.077036 2.136202 2.704565 1.792760 0.000000 6 H 2.142528 1.075825 2.102456 2.442316 3.058166 7 H 3.392165 2.118526 1.075075 4.251072 3.763304 8 H 2.706260 2.117532 1.072830 3.748046 2.555753 9 C 1.928760 2.645685 3.147472 2.411556 2.369928 10 C 2.645774 2.879097 2.708721 3.486135 2.801446 11 C 3.147514 2.708676 2.111831 4.055756 3.485503 12 H 2.411595 3.486093 4.055743 2.631406 2.562973 13 H 2.369850 2.801259 3.485409 2.562831 3.132665 14 H 3.168453 3.575421 3.234007 4.044552 2.944566 15 H 4.019969 3.474849 2.504655 5.001118 4.181330 16 H 3.408630 2.747829 2.409903 4.147226 4.019163 6 7 8 9 10 6 H 0.000000 7 H 2.432658 0.000000 8 H 3.053468 1.808283 0.000000 9 C 3.168262 4.019902 3.408624 0.000000 10 C 3.575294 3.474836 2.747955 1.419850 0.000000 11 C 3.233845 2.504591 2.409981 2.415307 1.361298 12 H 4.044410 5.001075 4.147250 1.077797 2.141270 13 H 2.944230 4.181211 4.019117 1.077039 2.136196 14 H 4.426253 4.045076 2.898741 2.142531 1.075824 15 H 4.044986 2.637194 2.527458 3.392162 2.118523 16 H 2.898468 2.527306 3.071890 2.706281 2.117536 11 12 13 14 15 11 C 0.000000 12 H 3.366160 0.000000 13 H 2.704569 1.792750 0.000000 14 H 2.102459 2.442304 3.058156 0.000000 15 H 1.075078 4.251056 3.763310 2.432648 0.000000 16 H 1.072828 3.748054 2.555779 3.053465 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): 4.5882579 4.0307271 2.4695689 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 231.7443180326 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= -0.000008 0.000016 0.000002 Rot= 1.000000 0.000000 0.000047 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.623961273 A.U. after 10 cycles NFock= 10 Conv=0.67D-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= 4.60D-02 9.64D-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= 2.83D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 4.00D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.022879663 -0.003814779 0.003345691 2 6 -0.000018623 0.005623576 0.000691693 3 6 -0.022674430 -0.001867981 -0.003937910 4 1 0.000087796 0.000256138 -0.000251895 5 1 -0.000528367 -0.000132559 0.000221499 6 1 -0.000165870 0.000213198 -0.000035889 7 1 -0.000350465 -0.000019623 -0.000003016 8 1 0.000828437 -0.000254762 0.000675898 9 6 -0.022876417 -0.003809703 -0.003335338 10 6 0.000013254 0.005624179 -0.000698190 11 6 0.022676977 -0.001873030 0.003939368 12 1 -0.000087859 0.000250911 0.000248815 13 1 0.000531625 -0.000133525 -0.000223297 14 1 0.000162471 0.000213232 0.000034168 15 1 0.000349197 -0.000020590 0.000003566 16 1 -0.000827389 -0.000254683 -0.000675163 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879663 RMS 0.006819987 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 = 0.000017071 at pt 18 Maximum DWI gradient std dev = 0.017248067 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908529 -1.217065 -0.246428 2 6 0 -1.412343 0.019305 0.278819 3 6 0 -1.045277 1.198245 -0.267137 4 1 0 -1.300526 -2.121499 0.191719 5 1 0 -0.847002 -1.284087 -1.320846 6 1 0 -1.808240 0.008147 1.279036 7 1 0 -1.308548 2.128856 0.201500 8 1 0 -0.790491 1.270367 -1.306030 9 6 0 0.908082 -1.217359 0.246415 10 6 0 1.412392 0.018832 -0.278785 11 6 0 1.045671 1.197908 0.267113 12 1 0 1.299813 -2.121929 -0.191690 13 1 0 0.846456 -1.284359 1.320829 14 1 0 1.808435 0.007527 -1.278942 15 1 0 1.309308 2.128418 -0.201521 16 1 0 0.790833 1.270148 1.305983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434686 0.000000 3 C 2.419266 1.350076 0.000000 4 H 1.078720 2.145491 3.361012 0.000000 5 H 1.078263 2.139479 2.703994 1.787399 0.000000 6 H 2.153524 1.075776 2.095017 2.444468 3.058306 7 H 3.399388 2.113517 1.074695 4.250374 3.765467 8 H 2.706290 2.112724 1.072108 3.742745 2.555122 9 C 1.882278 2.629594 3.148728 2.387134 2.353950 10 C 2.629670 2.879245 2.726039 3.487451 2.808621 11 C 3.148765 2.726001 2.158121 4.065562 3.502018 12 H 2.387164 3.487414 4.065550 2.628453 2.566279 13 H 2.353890 2.808470 3.501944 2.566169 3.137873 14 H 3.153982 3.577733 3.253495 4.044902 2.953196 15 H 4.014109 3.476560 2.532509 5.002766 4.189004 16 H 3.388811 2.733800 2.418921 4.137468 4.013334 6 7 8 9 10 6 H 0.000000 7 H 2.430675 0.000000 8 H 3.051488 1.810533 0.000000 9 C 3.153820 4.014053 3.388808 0.000000 10 C 3.577624 3.476548 2.733910 1.434689 0.000000 11 C 3.253357 2.532452 2.418991 2.419272 1.350077 12 H 4.044781 5.002731 4.137487 1.078720 2.145488 13 H 2.952919 4.188911 4.013304 1.078264 2.139476 14 H 4.429853 4.050596 2.889622 2.153531 1.075775 15 H 4.050520 2.648697 2.522964 3.399391 2.113516 16 H 2.889387 2.522828 3.053391 2.706312 2.112727 11 12 13 14 15 11 C 0.000000 12 H 3.361013 0.000000 13 H 2.704008 1.787392 0.000000 14 H 2.095019 2.444463 3.058298 0.000000 15 H 1.074696 4.250369 3.765479 2.430667 0.000000 16 H 1.072107 3.742763 2.555156 3.051486 1.810529 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): 4.5849160 4.0266669 2.4666835 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 231.7217425100 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.628952035 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= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 8.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-12 4.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.029360186 -0.004492887 0.004756434 2 6 0.000088802 0.006007977 0.001166898 3 6 -0.029235183 -0.001578835 -0.005329280 4 1 0.000287040 0.000272353 -0.000263187 5 1 -0.000354502 -0.000149024 0.000300553 6 1 -0.000317102 0.000202520 -0.000060086 7 1 -0.000878929 0.000032110 -0.000123434 8 1 0.000919318 -0.000291182 0.000777243 9 6 -0.029355503 -0.004486775 -0.004752202 10 6 -0.000093892 0.006006790 -0.001171739 11 6 0.029236612 -0.001588320 0.005331578 12 1 -0.000287983 0.000271864 0.000262355 13 1 0.000356919 -0.000149700 -0.000300299 14 1 0.000314156 0.000202248 0.000058700 15 1 0.000878622 0.000031868 0.000123403 16 1 -0.000918561 -0.000291008 -0.000776936 ------------------------------------------------------------------- Cartesian Forces: Max 0.029360186 RMS 0.008733792 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 = 0.000017518 at pt 28 Maximum DWI gradient std dev = 0.010889240 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94295 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885455 -1.220391 -0.242458 2 6 0 -1.412197 0.023780 0.279759 3 6 0 -1.068411 1.197086 -0.271182 4 1 0 -1.297272 -2.119946 0.189812 5 1 0 -0.849030 -1.285399 -1.319308 6 1 0 -1.811720 0.009535 1.278443 7 1 0 -1.318931 2.129668 0.199909 8 1 0 -0.782030 1.268070 -1.301296 9 6 0 0.885012 -1.220680 0.242448 10 6 0 1.412242 0.023306 -0.279729 11 6 0 1.068806 1.196742 0.271160 12 1 0 1.296553 -2.120378 -0.189788 13 1 0 0.848504 -1.285676 1.319296 14 1 0 1.811890 0.008911 -1.278359 15 1 0 1.319690 2.129227 -0.199930 16 1 0 0.782379 1.267852 1.301251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448492 0.000000 3 C 2.424560 1.341034 0.000000 4 H 1.079653 2.148688 3.356724 0.000000 5 H 1.079425 2.141990 2.703595 1.781806 0.000000 6 H 2.164214 1.075728 2.089048 2.446316 3.058093 7 H 3.406829 2.109464 1.074428 4.249681 3.767161 8 H 2.706339 2.108342 1.071535 3.737316 2.554411 9 C 1.835671 2.612899 3.150439 2.360892 2.334560 10 C 2.612965 2.879320 2.744353 3.486469 2.811901 11 C 3.150472 2.744320 2.204956 4.074968 3.516917 12 H 2.360913 3.486433 4.074953 2.621455 2.564475 13 H 2.334514 2.811775 3.516858 2.564390 3.137491 14 H 3.140055 3.580879 3.274492 4.044064 2.959293 15 H 4.010538 3.482272 2.564564 5.005583 4.197144 16 H 3.369876 2.721640 2.429604 4.127642 4.005985 6 7 8 9 10 6 H 0.000000 7 H 2.429206 0.000000 8 H 3.049463 1.812244 0.000000 9 C 3.139916 4.010486 3.369874 0.000000 10 C 3.580785 3.482257 2.721740 1.448497 0.000000 11 C 3.274372 2.564511 2.429671 2.424569 1.341036 12 H 4.043957 5.005547 4.127655 1.079653 2.148687 13 H 2.959059 4.197067 4.005966 1.079425 2.141989 14 H 4.434838 4.060163 2.883475 2.164221 1.075727 15 H 4.060100 2.668743 2.524247 3.406834 2.109463 16 H 2.883268 2.524120 3.036549 2.706361 2.108345 11 12 13 14 15 11 C 0.000000 12 H 3.356728 0.000000 13 H 2.703613 1.781800 0.000000 14 H 2.089049 2.446310 3.058085 0.000000 15 H 1.074429 4.249680 3.767178 2.429199 0.000000 16 H 1.071534 3.737336 2.554448 3.049461 1.812240 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): 4.5807094 4.0204671 2.4626659 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 231.6885521793 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.634817357 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= 4.42D-02 8.14D-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 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 4.33D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032021984 -0.004346660 0.005674904 2 6 0.000266383 0.005138632 0.001592644 3 6 -0.032433678 -0.000847924 -0.006265048 4 1 0.000571361 0.000261867 -0.000220643 5 1 -0.000002060 -0.000124607 0.000399666 6 1 -0.000464549 0.000111973 -0.000088320 7 1 -0.001561147 0.000067411 -0.000308290 8 1 0.000771701 -0.000257679 0.000796165 9 6 -0.032017878 -0.004338799 -0.005671461 10 6 -0.000271348 0.005137433 -0.001596815 11 6 0.032434912 -0.000859219 0.006267089 12 1 -0.000571783 0.000261728 0.000220004 13 1 0.000004016 -0.000125068 -0.000399410 14 1 0.000462079 0.000111608 0.000087211 15 1 0.001561050 0.000066849 0.000308263 16 1 -0.000771042 -0.000257544 -0.000795959 ------------------------------------------------------------------- Cartesian Forces: Max 0.032434912 RMS 0.009578614 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 = 0.000014776 at pt 33 Maximum DWI gradient std dev = 0.007886953 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862731 -1.223230 -0.238234 2 6 0 -1.411925 0.027129 0.280921 3 6 0 -1.091791 1.196585 -0.275564 4 1 0 -1.291667 -2.118506 0.188431 5 1 0 -0.847753 -1.286306 -1.316743 6 1 0 -1.816174 0.009904 1.277618 7 1 0 -1.334794 2.130410 0.196632 8 1 0 -0.775956 1.266351 -1.296661 9 6 0 0.862290 -1.223514 0.238226 10 6 0 1.411967 0.026654 -0.280893 11 6 0 1.092187 1.196233 0.275543 12 1 0 1.290945 -2.118938 -0.188413 13 1 0 0.847242 -1.286586 1.316734 14 1 0 1.816326 0.009277 -1.277542 15 1 0 1.335553 2.129963 -0.196654 16 1 0 0.776310 1.266135 1.296617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461004 0.000000 3 C 2.430919 1.334087 0.000000 4 H 1.080532 2.150992 3.353367 0.000000 5 H 1.080455 2.143812 2.703397 1.776279 0.000000 6 H 2.174277 1.075694 2.084542 2.447767 3.057565 7 H 3.414506 2.106382 1.074266 4.249143 3.768482 8 H 2.706624 2.104494 1.071102 3.732120 2.553745 9 C 1.789612 2.595762 3.152664 2.333029 2.312167 10 C 2.595820 2.879236 2.763615 3.483047 2.811260 11 C 3.152692 2.763586 2.252438 4.083852 3.530119 12 H 2.333044 3.483013 4.083836 2.609961 2.557427 13 H 2.312130 2.811154 3.530071 2.557360 3.131805 14 H 3.126752 3.584792 3.297090 4.041802 2.962666 15 H 4.009749 3.492653 2.601811 5.009997 4.206224 16 H 3.352485 2.712037 2.442620 4.118301 3.997772 6 7 8 9 10 6 H 0.000000 7 H 2.428334 0.000000 8 H 3.047561 1.813511 0.000000 9 C 3.126631 4.009702 3.352485 0.000000 10 C 3.584708 3.492637 2.712128 1.461010 0.000000 11 C 3.296983 2.601759 2.442683 2.430929 1.334089 12 H 4.041708 5.009962 4.118310 1.080532 2.150991 13 H 2.962465 4.206159 3.997761 1.080456 2.143812 14 H 4.441160 4.074549 2.881063 2.174284 1.075694 15 H 4.074496 2.699153 2.532649 3.414514 2.106382 16 H 2.880877 2.532528 3.022353 2.706646 2.104497 11 12 13 14 15 11 C 0.000000 12 H 3.353374 0.000000 13 H 2.703418 1.776274 0.000000 14 H 2.084542 2.447760 3.057557 0.000000 15 H 1.074267 4.249143 3.768501 2.428327 0.000000 16 H 1.071100 3.732141 2.553785 3.047559 1.813507 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): 4.5761193 4.0114027 2.4574425 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 231.6426121901 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.640968968 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= 4.35D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031426165 -0.003597100 0.006001410 2 6 0.000471545 0.003721003 0.001853272 3 6 -0.033107063 -0.000149590 -0.006696555 4 1 0.000841434 0.000223834 -0.000152214 5 1 0.000371617 -0.000075695 0.000466039 6 1 -0.000582357 -0.000025516 -0.000120599 7 1 -0.002271719 0.000072144 -0.000508715 8 1 0.000469426 -0.000166028 0.000741584 9 6 -0.031422378 -0.003588920 -0.005998461 10 6 -0.000476381 0.003719937 -0.001856942 11 6 0.033108211 -0.000161437 0.006698297 12 1 -0.000841616 0.000223914 0.000151706 13 1 -0.000369992 -0.000075940 -0.000465820 14 1 0.000580261 -0.000025923 0.000119687 15 1 0.002271683 0.000071300 0.000508716 16 1 -0.000468834 -0.000165983 -0.000741404 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108211 RMS 0.009579957 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= -0.0033250808 Current lowest Hessian eigenvalue = 0.0004347424 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011638 at pt 45 Maximum DWI gradient std dev = 0.006456628 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57144 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840837 -1.225464 -0.233905 2 6 0 -1.411520 0.029436 0.282245 3 6 0 -1.115567 1.196547 -0.280233 4 1 0 -1.283901 -2.117265 0.187549 5 1 0 -0.843536 -1.286733 -1.313482 6 1 0 -1.821589 0.009057 1.276489 7 1 0 -1.356895 2.130917 0.191581 8 1 0 -0.772728 1.265483 -1.292318 9 6 0 0.840399 -1.225742 0.233898 10 6 0 1.411559 0.028961 -0.282219 11 6 0 1.115964 1.196186 0.280214 12 1 0 1.283177 -2.117695 -0.187534 13 1 0 0.843037 -1.287015 1.313476 14 1 0 1.821723 0.008427 -1.276421 15 1 0 1.357653 2.130462 -0.191603 16 1 0 0.773087 1.265267 1.292275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 C 2.437983 1.328954 0.000000 4 H 1.081313 2.152576 3.350897 0.000000 5 H 1.081317 2.145052 2.703383 1.771102 0.000000 6 H 2.183393 1.075683 2.081342 2.448702 3.056732 7 H 3.422374 2.104144 1.074195 4.248811 3.769493 8 H 2.707342 2.101218 1.070797 3.727505 2.553286 9 C 1.745107 2.578556 3.155570 2.304259 2.287737 10 C 2.578605 2.878957 2.783815 3.477423 2.807134 11 C 3.155595 2.783790 2.300833 4.092297 3.541806 12 H 2.304271 3.477392 4.092282 2.594335 2.545813 13 H 2.287708 2.807046 3.541768 2.545759 3.121768 14 H 3.114250 3.589393 3.321399 4.038152 2.963514 15 H 4.012155 3.508157 2.645160 5.016448 4.216760 16 H 3.337322 2.705540 2.458561 4.110127 3.989504 6 7 8 9 10 6 H 0.000000 7 H 2.428015 0.000000 8 H 3.045897 1.814438 0.000000 9 C 3.114146 4.012113 3.337323 0.000000 10 C 3.589319 3.508139 2.705623 1.472033 0.000000 11 C 3.321304 2.645110 2.458621 2.437995 1.328955 12 H 4.038070 5.016414 4.110133 1.081313 2.152575 13 H 2.963342 4.216705 3.989500 1.081318 2.145053 14 H 4.448715 4.094338 2.882988 2.183399 1.075683 15 H 4.094293 2.741460 2.549174 3.422384 2.104144 16 H 2.882821 2.549058 3.011589 2.707364 2.101221 11 12 13 14 15 11 C 0.000000 12 H 3.350904 0.000000 13 H 2.703407 1.771097 0.000000 14 H 2.081341 2.448694 3.056724 0.000000 15 H 1.074195 4.248812 3.769514 2.428008 0.000000 16 H 1.070796 3.727527 2.553328 3.045896 1.814435 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): 4.5718021 3.9982923 2.4508229 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 231.5791938935 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646976664 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= 4.30D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 5.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 2.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028297911 -0.002528864 0.005704282 2 6 0.000610170 0.002295238 0.001909786 3 6 -0.032126914 0.000257735 -0.006661699 4 1 0.001006587 0.000173878 -0.000090160 5 1 0.000643572 -0.000014026 0.000472047 6 1 -0.000658353 -0.000173673 -0.000154805 7 1 -0.002895756 0.000033440 -0.000682322 8 1 0.000105378 -0.000040497 0.000640279 9 6 -0.028294351 -0.002521318 -0.005701705 10 6 -0.000614769 0.002294351 -0.001913018 11 6 0.032127945 0.000246041 0.006663142 12 1 -0.001006636 0.000174081 0.000089753 13 1 -0.000642223 -0.000014104 -0.000471871 14 1 0.000656559 -0.000174084 0.000154045 15 1 0.002895705 0.000032364 0.000682351 16 1 -0.000104826 -0.000040564 -0.000640102 ------------------------------------------------------------------- Cartesian Forces: Max 0.032127945 RMS 0.008983637 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 = 0.000008720 at pt 33 Maximum DWI gradient std dev = 0.005517447 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88565 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820425 -1.227000 -0.229706 2 6 0 -1.411043 0.030843 0.283657 3 6 0 -1.139998 1.196745 -0.285133 4 1 0 -1.274606 -2.116232 0.187004 5 1 0 -0.837135 -1.286573 -1.309939 6 1 0 -1.827944 0.006867 1.274986 7 1 0 -1.385825 2.130900 0.184773 8 1 0 -0.772711 1.265707 -1.288402 9 6 0 0.819990 -1.227272 0.229702 10 6 0 1.411079 0.030367 -0.283634 11 6 0 1.140395 1.196375 0.285114 12 1 0 1.273882 -2.116659 -0.186991 13 1 0 0.836648 -1.286855 1.309935 14 1 0 1.828063 0.006233 -1.274924 15 1 0 1.386583 2.130434 -0.184794 16 1 0 0.773075 1.265490 1.288359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481398 0.000000 3 C 2.445350 1.325261 0.000000 4 H 1.081971 2.153575 3.349156 0.000000 5 H 1.082003 2.145810 2.703483 1.766508 0.000000 6 H 2.191260 1.075692 2.079195 2.448966 3.055573 7 H 3.430300 2.102535 1.074192 4.248588 3.770192 8 H 2.708635 2.098507 1.070609 3.723739 2.553184 9 C 1.703531 2.561889 3.159504 2.275830 2.262758 10 C 2.561930 2.878575 2.805072 3.470200 2.800374 11 C 3.159526 2.805050 2.350611 4.100637 3.552443 12 H 2.275838 3.470173 4.100621 2.575784 2.531096 13 H 2.262735 2.800302 3.552413 2.531054 3.108905 14 H 3.102875 3.594661 3.347595 4.033440 2.962407 15 H 4.018118 3.529086 2.695451 5.025369 4.229281 16 H 3.325097 2.702620 2.477993 4.103903 3.982079 6 7 8 9 10 6 H 0.000000 7 H 2.428075 0.000000 8 H 3.044529 1.815134 0.000000 9 C 3.102785 4.018079 3.325099 0.000000 10 C 3.594596 3.529068 2.702695 1.481403 0.000000 11 C 3.347509 2.695403 2.478051 2.445362 1.325263 12 H 4.033369 5.025337 4.103907 1.081971 2.153574 13 H 2.962261 4.229235 3.982081 1.082003 2.145811 14 H 4.457401 4.119952 2.889720 2.191265 1.075692 15 H 4.119913 2.796932 2.574540 3.430310 2.102535 16 H 2.889569 2.574430 3.004855 2.708657 2.098510 11 12 13 14 15 11 C 0.000000 12 H 3.349164 0.000000 13 H 2.703508 1.766504 0.000000 14 H 2.079193 2.448956 3.055564 0.000000 15 H 1.074192 4.248589 3.770214 2.428069 0.000000 16 H 1.070608 3.723762 2.553228 3.044528 1.815132 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): 4.5684748 3.9793895 2.4424247 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 231.4868638280 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000032 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652551529 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= 4.27D-02 6.07D-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= 2.19D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.70D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.72D-08. 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 0.023391483 -0.001389258 0.004842339 2 6 0.000566392 0.001138380 0.001781693 3 6 -0.030165765 0.000336349 -0.006253509 4 1 0.001016886 0.000128860 -0.000056758 5 1 0.000754836 0.000053011 0.000415966 6 1 -0.000690643 -0.000302728 -0.000185434 7 1 -0.003348645 -0.000052934 -0.000801797 8 1 -0.000251002 0.000091880 0.000518752 9 6 -0.023388143 -0.001382982 -0.004840102 10 6 -0.000570587 0.001137644 -0.001784504 11 6 0.030166610 0.000325214 0.006254677 12 1 -0.001016861 0.000129109 0.000056441 13 1 -0.000753730 0.000053038 -0.000415827 14 1 0.000689109 -0.000303111 0.000184792 15 1 0.003348535 -0.000054169 0.000801843 16 1 0.000251524 0.000091696 -0.000518572 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166610 RMS 0.008013171 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005027250 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19981 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802327 -1.227766 -0.225956 2 6 0 -1.410667 0.031502 0.285080 3 6 0 -1.165389 1.196958 -0.290197 4 1 0 -1.264822 -2.115336 0.186500 5 1 0 -0.829600 -1.285676 -1.306579 6 1 0 -1.835220 0.003287 1.273068 7 1 0 -1.421926 2.129970 0.176343 8 1 0 -0.776248 1.267207 -1.285008 9 6 0 0.801895 -1.228034 0.225953 10 6 0 1.410699 0.031025 -0.285060 11 6 0 1.165788 1.196579 0.290179 12 1 0 1.264098 -2.115761 -0.186491 13 1 0 0.829123 -1.285958 1.306577 14 1 0 1.835324 0.002649 -1.273012 15 1 0 1.422682 2.129491 -0.176364 16 1 0 0.776618 1.266988 1.284967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488956 0.000000 3 C 2.452597 1.322647 0.000000 4 H 1.082498 2.154043 3.347898 0.000000 5 H 1.082518 2.146154 2.703564 1.762680 0.000000 6 H 2.197597 1.075715 2.077817 2.448377 3.054060 7 H 3.438043 2.101314 1.074235 4.248224 3.770484 8 H 2.710566 2.096338 1.070521 3.720973 2.553532 9 C 1.666658 2.546636 3.164997 2.249484 2.239141 10 C 2.546671 2.878396 2.827659 3.462318 2.792157 11 C 3.165016 2.827640 2.402337 4.109428 3.562695 12 H 2.249490 3.462295 4.109413 2.556279 2.515395 13 H 2.239123 2.792098 3.562673 2.515362 3.095149 14 H 3.093130 3.600686 3.375883 4.028268 2.960190 15 H 4.027941 3.555610 2.753306 5.037153 4.244234 16 H 3.316588 2.703777 2.501487 4.100515 3.976448 6 7 8 9 10 6 H 0.000000 7 H 2.428250 0.000000 8 H 3.043464 1.815711 0.000000 9 C 3.093053 4.027906 3.316590 0.000000 10 C 3.600628 3.555591 2.703845 1.488961 0.000000 11 C 3.375806 2.753260 2.501541 2.452609 1.322648 12 H 4.028207 5.037123 4.100516 1.082498 2.154042 13 H 2.960067 4.244197 3.976453 1.082518 2.146155 14 H 4.467149 4.151603 2.901648 2.197602 1.075714 15 H 4.151570 2.866391 2.609199 3.438054 2.101314 16 H 2.901513 2.609095 3.002693 2.710587 2.096341 11 12 13 14 15 11 C 0.000000 12 H 3.347907 0.000000 13 H 2.703590 1.762677 0.000000 14 H 2.077815 2.448364 3.054051 0.000000 15 H 1.074236 4.248225 3.770506 2.428244 0.000000 16 H 1.070520 3.720997 2.553577 3.043463 1.815709 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): 4.5668250 3.9524573 2.4316613 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 231.3448255216 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.657528280 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= 4.26D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 2.77D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017566678 -0.000366628 0.003589048 2 6 0.000243998 0.000337202 0.001518258 3 6 -0.027680183 0.000179781 -0.005582427 4 1 0.000876395 0.000098324 -0.000059834 5 1 0.000710539 0.000119766 0.000314134 6 1 -0.000683974 -0.000393072 -0.000205099 7 1 -0.003577870 -0.000178489 -0.000854921 8 1 -0.000557894 0.000207101 0.000395580 9 6 -0.017563611 -0.000361952 -0.003587148 10 6 -0.000247626 0.000336536 -0.001520652 11 6 0.027680790 0.000169432 0.005583351 12 1 -0.000876331 0.000098552 0.000059603 13 1 -0.000709652 0.000119841 -0.000314022 14 1 0.000682674 -0.000393408 0.000204552 15 1 0.003577679 -0.000179794 0.000854971 16 1 0.000558388 0.000206808 -0.000395396 ------------------------------------------------------------------- Cartesian Forces: Max 0.027680790 RMS 0.006884672 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004927246 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51387 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787449 -1.227736 -0.223002 2 6 0 -1.410713 0.031567 0.286424 3 6 0 -1.191926 1.197002 -0.295321 4 1 0 -1.255835 -2.114465 0.185647 5 1 0 -0.822102 -1.283863 -1.303871 6 1 0 -1.843350 -0.001604 1.270774 7 1 0 -1.464882 2.127710 0.166630 8 1 0 -0.783655 1.270057 -1.282226 9 6 0 0.787019 -1.227999 0.223001 10 6 0 1.410741 0.031089 -0.286406 11 6 0 1.192325 1.196613 0.295304 12 1 0 1.255112 -2.114888 -0.185640 13 1 0 0.821634 -1.284144 1.303871 14 1 0 1.843440 -0.002246 -1.270723 15 1 0 1.465636 2.127215 -0.166650 16 1 0 0.784031 1.269834 1.282187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494596 0.000000 3 C 2.459306 1.320808 0.000000 4 H 1.082899 2.153972 3.346824 0.000000 5 H 1.082880 2.146127 2.703449 1.759742 0.000000 6 H 2.202202 1.075741 2.076936 2.446805 3.052201 7 H 3.445250 2.100262 1.074300 4.247366 3.770196 8 H 2.713105 2.094689 1.070516 3.719220 2.554301 9 C 1.636420 2.533882 3.172620 2.227211 2.218948 10 C 2.533910 2.879017 2.851896 3.454977 2.783869 11 C 3.172635 2.851879 2.456316 4.119314 3.573239 12 H 2.227216 3.454958 4.119301 2.538249 2.501171 13 H 2.218935 2.783822 3.573223 2.501147 3.082562 14 H 3.085631 3.607680 3.406325 4.023430 2.957829 15 H 4.041691 3.587534 2.818597 5.051967 4.261745 16 H 3.312551 2.709566 2.529474 4.100845 3.973503 6 7 8 9 10 6 H 0.000000 7 H 2.428240 0.000000 8 H 3.042677 1.816266 0.000000 9 C 3.085566 4.041661 3.312554 0.000000 10 C 3.607629 3.587516 2.709627 1.494600 0.000000 11 C 3.406257 2.818554 2.529524 2.459318 1.320809 12 H 4.023379 5.051940 4.100844 1.082899 2.153971 13 H 2.957726 4.261716 3.973512 1.082880 2.146128 14 H 4.477904 4.188996 2.918992 2.202205 1.075741 15 H 4.188967 2.949408 2.653025 3.445260 2.100262 16 H 2.918872 2.652928 3.005637 2.713126 2.094692 11 12 13 14 15 11 C 0.000000 12 H 3.346833 0.000000 13 H 2.703475 1.759739 0.000000 14 H 2.076933 2.446792 3.052193 0.000000 15 H 1.074300 4.247366 3.770218 2.428233 0.000000 16 H 1.070515 3.719244 2.554347 3.042676 1.816265 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): 4.5674181 3.9153757 2.4179022 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 231.1261630146 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.661860864 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= 4.25D-02 5.13D-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= 2.04D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.32D-08. 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 0.011865998 0.000415531 0.002230468 2 6 -0.000378889 -0.000129839 0.001180343 3 6 -0.024979655 -0.000074174 -0.004760119 4 1 0.000643150 0.000082380 -0.000092846 5 1 0.000566540 0.000179684 0.000195340 6 1 -0.000647999 -0.000436390 -0.000207634 7 1 -0.003566232 -0.000319863 -0.000842001 8 1 -0.000793310 0.000287050 0.000281764 9 6 -0.011863276 0.000418619 -0.002228903 10 6 0.000375935 -0.000130544 -0.001182332 11 6 0.024980013 -0.000083623 0.004760841 12 1 -0.000643069 0.000082546 0.000092697 13 1 -0.000565846 0.000179770 -0.000195247 14 1 0.000646916 -0.000436668 0.000207167 15 1 0.003565953 -0.000321144 0.000842041 16 1 0.000793770 0.000286666 -0.000281578 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980013 RMS 0.005809200 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005024469 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82782 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776341 -1.226952 -0.221092 2 6 0 -1.411618 0.031197 0.287591 3 6 0 -1.219467 1.196757 -0.300335 4 1 0 -1.248736 -2.113522 0.184054 5 1 0 -0.815604 -1.281012 -1.302151 6 1 0 -1.852165 -0.007548 1.268248 7 1 0 -1.513188 2.123851 0.156244 8 1 0 -0.795035 1.274121 -1.280137 9 6 0 0.775914 -1.227213 0.221092 10 6 0 1.411644 0.030719 -0.287575 11 6 0 1.219866 1.196357 0.300319 12 1 0 1.248014 -2.113942 -0.184048 13 1 0 0.815145 -1.281292 1.302152 14 1 0 1.852241 -0.008193 -1.268203 15 1 0 1.513938 2.123339 -0.156264 16 1 0 0.795417 1.273892 1.280099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498424 0.000000 3 C 2.465158 1.319510 0.000000 4 H 1.083193 2.153386 3.345659 0.000000 5 H 1.083122 2.145788 2.702976 1.757692 0.000000 6 H 2.205103 1.075766 2.076321 2.444326 3.050103 7 H 3.451551 2.099231 1.074356 4.245708 3.769169 8 H 2.716117 2.093515 1.070579 3.718309 2.555311 9 C 1.614009 2.524543 3.182618 2.210458 2.203655 10 C 2.524566 2.881254 2.877942 3.449322 2.776803 11 C 3.182631 2.877928 2.512197 4.130716 3.584467 12 H 2.210461 3.449306 4.130703 2.523739 2.490470 13 H 2.203645 2.776767 3.584457 2.490452 3.072740 14 H 3.080788 3.615912 3.438613 4.019641 2.956115 15 H 4.058821 3.623940 2.889778 5.069435 4.281288 16 H 3.313339 2.720361 2.561929 4.105417 3.973781 6 7 8 9 10 6 H 0.000000 7 H 2.427822 0.000000 8 H 3.042116 1.816859 0.000000 9 C 3.080734 4.058796 3.313343 0.000000 10 C 3.615868 3.623923 2.720416 1.498428 0.000000 11 C 3.438553 2.889738 2.561975 2.465169 1.319512 12 H 4.019599 5.069411 4.105415 1.083193 2.153384 13 H 2.956030 4.281266 3.973793 1.083122 2.145790 14 H 4.489567 4.230930 2.941520 2.205105 1.075766 15 H 4.230906 3.043214 2.704740 3.451561 2.099230 16 H 2.941414 2.704650 3.014025 2.716137 2.093518 11 12 13 14 15 11 C 0.000000 12 H 3.345667 0.000000 13 H 2.703001 1.757690 0.000000 14 H 2.076319 2.444312 3.050094 0.000000 15 H 1.074356 4.245709 3.769191 2.427815 0.000000 16 H 1.070578 3.718332 2.555356 3.042115 1.816857 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): 4.5705559 3.8674344 2.4008615 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 230.8113561985 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.665604074 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= 4.25D-02 4.97D-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 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.13D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.007282041 0.000919425 0.001071830 2 6 -0.001198225 -0.000349711 0.000831766 3 6 -0.022289464 -0.000310270 -0.003899391 4 1 0.000406330 0.000074680 -0.000139065 5 1 0.000401934 0.000225613 0.000091057 6 1 -0.000595903 -0.000437503 -0.000192011 7 1 -0.003345349 -0.000440966 -0.000773553 8 1 -0.000948422 0.000323325 0.000184566 9 6 -0.007279711 0.000921253 -0.001070583 10 6 0.001195953 -0.000350550 -0.000833386 11 6 0.022289603 -0.000318781 0.003899956 12 1 -0.000406245 0.000074776 0.000138989 13 1 -0.000401403 0.000225699 -0.000090979 14 1 0.000595018 -0.000437725 0.000191615 15 1 0.003345002 -0.000442139 0.000773576 16 1 0.000948840 0.000322874 -0.000184386 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289603 RMS 0.004930346 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005248021 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14175 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768720 -1.225530 -0.220227 2 6 0 -1.413768 0.030536 0.288506 3 6 0 -1.247610 1.196187 -0.305050 4 1 0 -1.243828 -2.112485 0.181479 5 1 0 -0.810435 -1.277134 -1.301476 6 1 0 -1.861436 -0.014176 1.265705 7 1 0 -1.564367 2.118443 0.145942 8 1 0 -0.810093 1.279038 -1.278759 9 6 0 0.768296 -1.225789 0.220229 10 6 0 1.413791 0.030056 -0.288492 11 6 0 1.248009 1.195777 0.305035 12 1 0 1.243107 -2.112904 -0.181474 13 1 0 0.809983 -1.277412 1.301478 14 1 0 1.861498 -0.014825 -1.265664 15 1 0 1.565112 2.117912 -0.145961 16 1 0 0.810481 1.278802 1.278723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500866 0.000000 3 C 2.470070 1.318583 0.000000 4 H 1.083413 2.152411 3.344254 0.000000 5 H 1.083283 2.145240 2.702093 1.756358 0.000000 6 H 2.206671 1.075789 2.075821 2.441288 3.047963 7 H 3.456774 2.098180 1.074376 4.243201 3.767409 8 H 2.719386 2.092726 1.070698 3.717909 2.556273 9 C 1.598881 2.518813 3.194646 2.199176 2.193311 10 C 2.518832 2.885831 2.905717 3.445910 2.771653 11 C 3.194656 2.905704 2.569108 4.143563 3.596298 12 H 2.199178 3.445897 4.143553 2.513281 2.483939 13 H 2.193304 2.771626 3.596292 2.483925 3.066125 14 H 3.078441 3.625586 3.472158 4.017145 2.955323 15 H 4.078099 3.663281 2.964168 5.088577 4.301717 16 H 3.318494 2.736052 2.598250 4.113995 3.977135 6 7 8 9 10 6 H 0.000000 7 H 2.426969 0.000000 8 H 3.041713 1.817499 0.000000 9 C 3.078395 4.078078 3.318499 0.000000 10 C 3.625547 3.663266 2.736100 1.500869 0.000000 11 C 3.472106 2.964132 2.598292 2.470081 1.318584 12 H 4.017110 5.088556 4.113993 1.083413 2.152409 13 H 2.955254 4.301701 3.977148 1.083283 2.145242 14 H 4.502007 4.275513 2.968443 2.206672 1.075789 15 H 4.275491 3.143063 2.761981 3.456782 2.098179 16 H 2.968350 2.761900 3.027702 2.719405 2.092728 11 12 13 14 15 11 C 0.000000 12 H 3.344262 0.000000 13 H 2.702116 1.756356 0.000000 14 H 2.075819 2.441273 3.047955 0.000000 15 H 1.074376 4.243201 3.767430 2.426962 0.000000 16 H 1.070697 3.717931 2.556315 3.041712 1.817498 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): 4.5761990 3.8101654 2.3808881 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 230.4030794600 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000090 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.668857673 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= 4.25D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 3.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004245406 0.001199629 0.000269464 2 6 -0.002011751 -0.000435756 0.000524744 3 6 -0.019758285 -0.000479087 -0.003097933 4 1 0.000234325 0.000068309 -0.000181693 5 1 0.000276285 0.000254049 0.000018832 6 1 -0.000539537 -0.000412640 -0.000164366 7 1 -0.002994439 -0.000510944 -0.000668246 8 1 -0.001027229 0.000321002 0.000109409 9 6 -0.004243459 0.001200658 -0.000268493 10 6 0.002010076 -0.000436762 -0.000526051 11 6 0.019758257 -0.000486679 0.003098382 12 1 -0.000234246 0.000068352 0.000181673 13 1 -0.000275881 0.000254137 -0.000018767 14 1 0.000538825 -0.000412817 0.000164034 15 1 0.002994057 -0.000511963 0.000668252 16 1 0.001027597 0.000320512 -0.000109241 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758285 RMS 0.004261381 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005695776 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45581 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763638 -1.223586 -0.220216 2 6 0 -1.417330 0.029671 0.289146 3 6 0 -1.275988 1.195321 -0.309335 4 1 0 -1.240586 -2.111404 0.177861 5 1 0 -0.806267 -1.272334 -1.301678 6 1 0 -1.870971 -0.021210 1.263313 7 1 0 -1.616102 2.111798 0.136342 8 1 0 -0.828255 1.284380 -1.278019 9 6 0 0.763217 -1.223843 0.220219 10 6 0 1.417351 0.029190 -0.289134 11 6 0 1.276387 1.194900 0.309320 12 1 0 1.239867 -2.111823 -0.177856 13 1 0 0.805822 -1.272611 1.301682 14 1 0 1.871022 -0.021862 -1.263277 15 1 0 1.616841 2.111249 -0.136360 16 1 0 0.828649 1.284135 1.277985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502470 0.000000 3 C 2.474177 1.317913 0.000000 4 H 1.083590 2.151239 3.342610 0.000000 5 H 1.083400 2.144607 2.700871 1.755480 0.000000 6 H 2.207431 1.075816 2.075373 2.438135 3.045995 7 H 3.461013 2.097167 1.074354 4.240068 3.765114 8 H 2.722685 2.092202 1.070862 3.717654 2.556918 9 C 1.589109 2.516115 3.207980 2.191982 2.186733 10 C 2.516129 2.893064 2.935020 3.444540 2.768336 11 C 3.207987 2.935008 2.626280 4.157413 3.608324 12 H 2.191983 3.444529 4.157404 2.505829 2.480803 13 H 2.186728 2.768315 3.608322 2.480793 3.062077 14 H 3.077913 3.636748 3.506453 4.015616 2.955170 15 H 4.098150 3.704081 3.039293 5.108271 4.321811 16 H 3.326958 2.756067 2.637607 4.125736 3.982857 6 7 8 9 10 6 H 0.000000 7 H 2.425850 0.000000 8 H 3.041412 1.818169 0.000000 9 C 3.077875 4.098133 3.326963 0.000000 10 C 3.636714 3.704068 2.756110 1.502473 0.000000 11 C 3.506406 3.039262 2.637644 2.474187 1.317914 12 H 4.015587 5.108254 4.125734 1.083590 2.151237 13 H 2.955113 4.321800 3.982871 1.083400 2.144609 14 H 4.515104 4.321050 2.998763 2.207431 1.075816 15 H 4.321030 3.244425 2.822338 3.461021 2.097166 16 H 2.998682 2.822266 3.046061 2.722702 2.092204 11 12 13 14 15 11 C 0.000000 12 H 3.342617 0.000000 13 H 2.700893 1.755478 0.000000 14 H 2.075371 2.438121 3.045987 0.000000 15 H 1.074354 4.240067 3.765133 2.425843 0.000000 16 H 1.070861 3.717675 2.556958 3.041412 1.818168 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): 4.5841304 3.7464246 2.3587581 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 229.9235916647 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.671709731 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= 4.25D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002515673 0.001348203 -0.000216122 2 6 -0.002640719 -0.000473647 0.000283808 3 6 -0.017450140 -0.000587702 -0.002408422 4 1 0.000139885 0.000060661 -0.000213345 5 1 0.000204646 0.000267845 -0.000023814 6 1 -0.000484094 -0.000379304 -0.000133888 7 1 -0.002601184 -0.000526429 -0.000548455 8 1 -0.001045065 0.000294696 0.000057381 9 6 -0.002514053 0.001348808 0.000216869 10 6 0.002639501 -0.000474789 -0.000284862 11 6 0.017449994 -0.000594423 0.002408784 12 1 -0.000139816 0.000060676 0.000213364 13 1 -0.000204337 0.000267941 0.000023868 14 1 0.000483525 -0.000379448 0.000133615 15 1 0.002600803 -0.000527284 0.000548448 16 1 0.001045379 0.000294196 -0.000057229 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450140 RMS 0.003737346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133621 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77001 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760100 -1.221179 -0.220860 2 6 0 -1.422238 0.028628 0.289525 3 6 0 -1.304399 1.194192 -0.313134 4 1 0 -1.238226 -2.110340 0.173210 5 1 0 -0.802519 -1.266698 -1.302565 6 1 0 -1.880628 -0.028549 1.261154 7 1 0 -1.666962 2.104277 0.127800 8 1 0 -0.848923 1.289825 -1.277791 9 6 0 0.759681 -1.221436 0.220864 10 6 0 1.422257 0.028145 -0.289515 11 6 0 1.304798 1.193760 0.313120 12 1 0 1.237508 -2.110759 -0.173204 13 1 0 0.802080 -1.266973 1.302569 14 1 0 1.880668 -0.029203 -1.261123 15 1 0 1.667694 2.103710 -0.127818 16 1 0 0.849323 1.289571 1.277759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503642 0.000000 3 C 2.477659 1.317431 0.000000 4 H 1.083746 2.150018 3.340785 0.000000 5 H 1.083492 2.143985 2.699414 1.754846 0.000000 6 H 2.207786 1.075850 2.074974 2.435192 3.044337 7 H 3.464479 2.096273 1.074304 4.236611 3.762536 8 H 2.725827 2.091838 1.071059 3.717269 2.557065 9 C 1.582674 2.515581 3.221931 2.187249 2.182511 10 C 2.515592 2.902833 2.965616 3.444620 2.766318 11 C 3.221935 2.965605 2.683300 4.171766 3.620093 12 H 2.187250 3.444611 4.171759 2.499853 2.479840 13 H 2.182508 2.766303 3.620094 2.479833 3.059650 14 H 3.078410 3.649253 3.541191 4.014467 2.955099 15 H 4.117976 3.745373 3.113664 5.127691 4.340695 16 H 3.337659 2.779672 2.679283 4.139721 3.990134 6 7 8 9 10 6 H 0.000000 7 H 2.424683 0.000000 8 H 3.041179 1.818847 0.000000 9 C 3.078379 4.117963 3.337665 0.000000 10 C 3.649224 3.745364 2.779710 1.503644 0.000000 11 C 3.541150 3.113638 2.679317 2.477667 1.317431 12 H 4.014444 5.127678 4.139720 1.083746 2.150016 13 H 2.955052 4.340688 3.990149 1.083492 2.143987 14 H 4.528713 4.366524 3.031631 2.207786 1.075850 15 H 4.366505 3.344440 2.884131 3.464486 2.096272 16 H 3.031559 2.884067 3.068367 2.725842 2.091841 11 12 13 14 15 11 C 0.000000 12 H 3.340792 0.000000 13 H 2.699434 1.754844 0.000000 14 H 2.074972 2.435179 3.044330 0.000000 15 H 1.074304 4.236611 3.762552 2.424677 0.000000 16 H 1.071058 3.717288 2.557101 3.041178 1.818846 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): 4.5941799 3.6789522 2.3352817 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 229.4002066161 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674221190 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= 4.25D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.001606340 0.001429389 -0.000504483 2 6 -0.003011138 -0.000500129 0.000108164 3 6 -0.015373204 -0.000657310 -0.001839299 4 1 0.000098716 0.000052953 -0.000235625 5 1 0.000172948 0.000273172 -0.000047977 6 1 -0.000429212 -0.000347263 -0.000106522 7 1 -0.002224303 -0.000505748 -0.000432375 8 1 -0.001021331 0.000258898 0.000024486 9 6 -0.001604979 0.001429794 0.000505058 10 6 0.003010241 -0.000501342 -0.000109013 11 6 0.015372984 -0.000663222 0.001839592 12 1 -0.000098657 0.000052959 0.000235665 13 1 -0.000172706 0.000273276 0.000048020 14 1 0.000428757 -0.000347382 0.000106301 15 1 0.002223950 -0.000506456 0.000432361 16 1 0.001021593 0.000258410 -0.000024353 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373204 RMS 0.003299915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006332704 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08429 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757408 -1.218329 -0.222049 2 6 0 -1.428284 0.027400 0.289674 3 6 0 -1.332750 1.192824 -0.316440 4 1 0 -1.236167 -2.109321 0.167492 5 1 0 -0.798692 -1.260234 -1.304024 6 1 0 -1.890248 -0.036200 1.259254 7 1 0 -1.716307 2.096143 0.120477 8 1 0 -0.871619 1.295199 -1.277954 9 6 0 0.756992 -1.218585 0.222055 10 6 0 1.428301 0.026914 -0.289665 11 6 0 1.333148 1.192382 0.316426 12 1 0 1.235449 -2.109739 -0.167485 13 1 0 0.798258 -1.260506 1.304029 14 1 0 1.890279 -0.036857 -1.259228 15 1 0 1.717032 2.095559 -0.120495 16 1 0 0.872025 1.294934 1.277925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504585 0.000000 3 C 2.480643 1.317086 0.000000 4 H 1.083890 2.148817 3.338814 0.000000 5 H 1.083572 2.143422 2.697783 1.754335 0.000000 6 H 2.207944 1.075891 2.074636 2.432612 3.043049 7 H 3.467352 2.095538 1.074242 4.233045 3.759851 8 H 2.728700 2.091566 1.071276 3.716580 2.556606 9 C 1.578175 2.516442 3.236031 2.183820 2.179634 10 C 2.516451 2.914740 2.997243 3.445559 2.764990 11 C 3.236033 2.997233 2.739988 4.186263 3.631242 12 H 2.183820 3.445552 4.186259 2.494212 2.480143 13 H 2.179631 2.764978 3.631245 2.480138 3.058135 14 H 3.079263 3.662797 3.576155 4.013140 2.954525 15 H 4.137031 3.786625 3.186612 5.146390 4.357861 16 H 3.349846 2.806190 2.722767 4.155296 3.998329 6 7 8 9 10 6 H 0.000000 7 H 2.423624 0.000000 8 H 3.040996 1.819510 0.000000 9 C 3.079237 4.137021 3.349852 0.000000 10 C 3.662773 3.786618 2.806224 1.504586 0.000000 11 C 3.576118 3.186590 2.722796 2.480650 1.317086 12 H 4.013121 5.146380 4.155296 1.083890 2.148815 13 H 2.954487 4.357857 3.998344 1.083572 2.143424 14 H 4.542592 4.411432 3.066399 2.207944 1.075891 15 H 4.411414 3.441784 2.946422 3.467358 2.095538 16 H 3.066336 2.946368 3.093996 2.728712 2.091568 11 12 13 14 15 11 C 0.000000 12 H 3.338820 0.000000 13 H 2.697800 1.754334 0.000000 14 H 2.074635 2.432600 3.043043 0.000000 15 H 1.074242 4.233045 3.759865 2.423619 0.000000 16 H 1.071276 3.716596 2.556637 3.040995 1.819510 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): 4.6062660 3.6097908 2.3111136 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 228.8557233980 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.676435489 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130490 0.001467919 -0.000692984 2 6 -0.003137880 -0.000520875 -0.000014706 3 6 -0.013515670 -0.000700799 -0.001378351 4 1 0.000083141 0.000046838 -0.000252872 5 1 0.000163044 0.000275008 -0.000062596 6 1 -0.000373190 -0.000318749 -0.000083689 7 1 -0.001889295 -0.000468438 -0.000329519 8 1 -0.000973152 0.000222647 0.000004818 9 6 -0.001129330 0.001468230 0.000693426 10 6 0.003137196 -0.000522087 0.000014024 11 6 0.013515409 -0.000705970 0.001378588 12 1 -0.000083092 0.000046844 0.000252920 13 1 -0.000162848 0.000275114 0.000062629 14 1 0.000372824 -0.000318847 0.000083513 15 1 0.001888984 -0.000469024 0.000329503 16 1 0.000973368 0.000222188 -0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515670 RMS 0.002918435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006342409 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39860 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755154 -1.215048 -0.223761 2 6 0 -1.435200 0.025974 0.289623 3 6 0 -1.360996 1.191230 -0.319263 4 1 0 -1.234119 -2.108345 0.160600 5 1 0 -0.794436 -1.252880 -1.306032 6 1 0 -1.899617 -0.044198 1.257629 7 1 0 -1.763948 2.087552 0.114435 8 1 0 -0.896014 1.300433 -1.278424 9 6 0 0.754741 -1.215304 0.223767 10 6 0 1.435216 0.025486 -0.289615 11 6 0 1.361393 1.190777 0.319250 12 1 0 1.233402 -2.108763 -0.160592 13 1 0 0.794007 -1.253149 1.306038 14 1 0 1.899638 -0.044858 -1.257606 15 1 0 1.764665 2.086953 -0.114453 16 1 0 0.896425 1.300156 1.278397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505378 0.000000 3 C 2.483212 1.316841 0.000000 4 H 1.084029 2.147650 3.336699 0.000000 5 H 1.083644 2.142933 2.695993 1.753896 0.000000 6 H 2.207985 1.075938 2.074363 2.430445 3.042152 7 H 3.469756 2.094963 1.074177 4.229468 3.757148 8 H 2.731263 2.091348 1.071505 3.715490 2.555481 9 C 1.574822 2.518124 3.250020 2.181072 2.177532 10 C 2.518131 2.928276 3.029626 3.446922 2.763814 11 C 3.250020 3.029616 2.796265 4.200721 3.641510 12 H 2.181072 3.446917 4.200718 2.488338 2.481269 13 H 2.177530 2.763805 3.641515 2.481266 3.057133 14 H 3.079952 3.676966 3.611113 4.011199 2.952913 15 H 4.155075 3.827538 3.257917 5.164192 4.373024 16 H 3.363100 2.835081 2.767730 4.172118 4.007028 6 7 8 9 10 6 H 0.000000 7 H 2.422737 0.000000 8 H 3.040857 1.820143 0.000000 9 C 3.079931 4.155069 3.363108 0.000000 10 C 3.676945 3.827534 2.835112 1.505379 0.000000 11 C 3.611081 3.257899 2.767756 2.483217 1.316841 12 H 4.011183 5.164185 4.172119 1.084029 2.147649 13 H 2.952882 4.373023 4.007043 1.083645 2.142934 14 H 4.556396 4.455506 3.102565 2.207985 1.075938 15 H 4.455488 3.536029 3.008763 3.469760 2.094962 16 H 3.102510 3.008717 3.122526 2.731274 2.091349 11 12 13 14 15 11 C 0.000000 12 H 3.336704 0.000000 13 H 2.696007 1.753895 0.000000 14 H 2.074362 2.430435 3.042147 0.000000 15 H 1.074177 4.229468 3.757160 2.422733 0.000000 16 H 1.071505 3.715505 2.555508 3.040857 1.820143 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): 4.6203197 3.5403325 2.2867298 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 228.3061644799 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.678387464 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868438 0.001469626 -0.000833342 2 6 -0.003075779 -0.000531943 -0.000099412 3 6 -0.011861704 -0.000723689 -0.001008830 4 1 0.000076429 0.000042852 -0.000267887 5 1 0.000162998 0.000275522 -0.000072115 6 1 -0.000315425 -0.000292783 -0.000064656 7 1 -0.001601088 -0.000426292 -0.000242414 8 1 -0.000913057 0.000189837 -0.000006670 9 6 -0.000867441 0.001469890 0.000833681 10 6 0.003075236 -0.000533097 0.000098871 11 6 0.011861428 -0.000728186 0.001009019 12 1 -0.000076388 0.000042862 0.000267935 13 1 -0.000162833 0.000275627 0.000072140 14 1 0.000315130 -0.000292862 0.000064518 15 1 0.001600823 -0.000426779 0.000242398 16 1 0.000913233 0.000189416 0.000006762 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861704 RMS 0.002579180 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006287532 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71292 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753111 -1.211358 -0.226020 2 6 0 -1.442717 0.024349 0.289395 3 6 0 -1.389111 1.189422 -0.321623 4 1 0 -1.231994 -2.107401 0.152380 5 1 0 -0.789518 -1.244546 -1.308612 6 1 0 -1.908467 -0.052558 1.256304 7 1 0 -1.809889 2.078592 0.109703 8 1 0 -0.921911 1.305517 -1.279156 9 6 0 0.752700 -1.211613 0.226027 10 6 0 1.442732 0.023857 -0.289389 11 6 0 1.389507 1.188958 0.321610 12 1 0 1.231279 -2.107819 -0.152371 13 1 0 0.789093 -1.244813 1.308619 14 1 0 1.908480 -0.053221 -1.256285 15 1 0 1.810600 2.077977 -0.109720 16 1 0 0.922327 1.305229 1.279131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506048 0.000000 3 C 2.485433 1.316667 0.000000 4 H 1.084163 2.146517 3.334427 0.000000 5 H 1.083712 2.142519 2.694041 1.753511 0.000000 6 H 2.207929 1.075988 2.074150 2.428712 3.041656 7 H 3.471780 2.094521 1.074113 4.225911 3.754467 8 H 2.733541 2.091168 1.071738 3.713955 2.553668 9 C 1.572200 2.520213 3.263777 2.178732 2.175922 10 C 2.520218 2.942925 3.062501 3.448417 2.762355 11 C 3.263776 3.062491 2.852099 4.215079 3.650715 12 H 2.178732 3.448413 4.215079 2.482054 2.483094 13 H 2.175921 2.762348 3.650720 2.483091 3.056454 14 H 3.080064 3.691296 3.645800 4.008313 2.949778 15 H 4.172034 3.867914 3.327549 5.181068 4.386014 16 H 3.377245 2.865950 2.813995 4.190073 4.015991 6 7 8 9 10 6 H 0.000000 7 H 2.422026 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.080046 4.172031 3.377254 0.000000 10 C 3.691278 3.867913 2.865978 1.506049 0.000000 11 C 3.645771 3.327535 2.814017 2.485438 1.316667 12 H 4.008300 5.181064 4.190076 1.084163 2.146516 13 H 2.949752 4.386015 4.016005 1.083712 2.142520 14 H 4.569703 4.498535 3.139714 2.207928 1.075988 15 H 4.498518 3.627133 3.070976 3.471784 2.094521 16 H 3.139666 3.070938 3.153735 2.733550 2.091169 11 12 13 14 15 11 C 0.000000 12 H 3.334432 0.000000 13 H 2.694053 1.753510 0.000000 14 H 2.074149 2.428704 3.041652 0.000000 15 H 1.074113 4.225911 3.754476 2.422023 0.000000 16 H 1.071738 3.713967 2.553690 3.040759 1.820735 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): 4.6362323 3.4715181 2.2624661 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 227.7620101752 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680107115 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714141 0.001438166 -0.000945441 2 6 -0.002885240 -0.000530141 -0.000158484 3 6 -0.010394665 -0.000729728 -0.000715196 4 1 0.000071705 0.000040874 -0.000281197 5 1 0.000166589 0.000274876 -0.000077965 6 1 -0.000256769 -0.000268051 -0.000048560 7 1 -0.001355979 -0.000384588 -0.000170172 8 1 -0.000849058 0.000161318 -0.000013323 9 6 -0.000713283 0.001438401 0.000945699 10 6 0.002884792 -0.000531197 0.000158061 11 6 0.010394394 -0.000733621 0.000715345 12 1 -0.000071670 0.000040887 0.000281239 13 1 -0.000166445 0.000274976 0.000077983 14 1 0.000256529 -0.000268113 0.000048455 15 1 0.001355758 -0.000384997 0.000170158 16 1 0.000849201 0.000160939 0.000013397 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394665 RMS 0.002275717 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 = 0.006257209 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02725 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751143 -1.207290 -0.228873 2 6 0 -1.450586 0.022528 0.289003 3 6 0 -1.417079 1.187410 -0.323543 4 1 0 -1.229799 -2.106475 0.142673 5 1 0 -0.783772 -1.235149 -1.311799 6 1 0 -1.916504 -0.061266 1.255317 7 1 0 -1.854191 2.069314 0.106300 8 1 0 -0.949211 1.310463 -1.280141 9 6 0 0.750734 -1.207544 0.228881 10 6 0 1.450599 0.022034 -0.288998 11 6 0 1.417475 1.186936 0.323531 12 1 0 1.229085 -2.106893 -0.142662 13 1 0 0.783352 -1.235412 1.311806 14 1 0 1.916510 -0.061930 -1.255300 15 1 0 1.854896 2.068685 -0.106317 16 1 0 0.949632 1.310163 1.280118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506608 0.000000 3 C 2.487373 1.316543 0.000000 4 H 1.084293 2.145417 3.331983 0.000000 5 H 1.083775 2.142185 2.691936 1.753179 0.000000 6 H 2.207772 1.076041 2.073985 2.427432 3.041573 7 H 3.473499 2.094185 1.074052 4.222370 3.751836 8 H 2.735594 2.091020 1.071971 3.711953 2.551178 9 C 1.570087 2.522400 3.277254 2.176699 2.174664 10 C 2.522404 2.958202 3.095622 3.449844 2.760261 11 C 3.277251 3.095612 2.907474 4.229341 3.658727 12 H 2.176699 3.449841 4.229342 2.475384 2.485641 13 H 2.174663 2.760256 3.658733 2.485639 3.056007 14 H 3.079249 3.705312 3.679923 4.004217 2.944682 15 H 4.187896 3.907588 3.395534 5.197047 4.396711 16 H 3.392235 2.898509 2.861489 4.209171 4.025088 6 7 8 9 10 6 H 0.000000 7 H 2.421465 0.000000 8 H 3.040697 1.821280 0.000000 9 C 3.079234 4.187895 3.392244 0.000000 10 C 3.705298 3.907590 2.898535 1.506609 0.000000 11 C 3.679898 3.395524 2.861508 2.487376 1.316544 12 H 4.004206 5.197045 4.209175 1.084293 2.145416 13 H 2.944661 4.396713 4.025102 1.083775 2.142186 14 H 4.582051 4.540302 3.177489 2.207772 1.076041 15 H 4.540286 3.715176 3.133014 3.473501 2.094185 16 H 3.177447 3.132983 3.187558 2.735601 2.091021 11 12 13 14 15 11 C 0.000000 12 H 3.331987 0.000000 13 H 2.691945 1.753179 0.000000 14 H 2.073984 2.427425 3.041569 0.000000 15 H 1.074052 4.222370 3.751844 2.421462 0.000000 16 H 1.071970 3.711963 2.551197 3.040697 1.821280 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): 4.6538577 3.4040027 2.2385648 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 227.2301535811 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000111 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681621074 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= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617999 0.001379757 -0.001033620 2 6 -0.002617978 -0.000514963 -0.000200878 3 6 -0.009097458 -0.000723141 -0.000484511 4 1 0.000067212 0.000040715 -0.000291962 5 1 0.000170611 0.000272456 -0.000080218 6 1 -0.000199054 -0.000243754 -0.000035097 7 1 -0.001148145 -0.000345331 -0.000111053 8 1 -0.000785618 0.000136608 -0.000016946 9 6 -0.000617264 0.001379974 0.001033811 10 6 0.002617600 -0.000515899 0.000200556 11 6 0.009097205 -0.000726498 0.000484626 12 1 -0.000067183 0.000040732 0.000291997 13 1 -0.000170483 0.000272549 0.000080230 14 1 0.000198859 -0.000243799 0.000035018 15 1 0.001147964 -0.000345676 0.000111042 16 1 0.000785733 0.000136271 0.000017003 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097458 RMS 0.002004389 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 = 0.006313918 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34159 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749160 -1.202882 -0.232357 2 6 0 -1.458585 0.020527 0.288452 3 6 0 -1.444886 1.185205 -0.325052 4 1 0 -1.227563 -2.105550 0.131355 5 1 0 -0.777083 -1.224630 -1.315615 6 1 0 -1.923442 -0.070278 1.254705 7 1 0 -1.896918 2.059755 0.104238 8 1 0 -0.977869 1.315277 -1.281391 9 6 0 0.748754 -1.203135 0.232365 10 6 0 1.458597 0.020029 -0.288448 11 6 0 1.445281 1.184721 0.325040 12 1 0 1.226849 -2.105967 -0.131343 13 1 0 0.776668 -1.224890 1.315623 14 1 0 1.923441 -0.070944 -1.254692 15 1 0 1.897617 2.059111 -0.104255 16 1 0 0.978293 1.314965 1.281370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 C 2.489093 1.316453 0.000000 4 H 1.084419 2.144354 3.329355 0.000000 5 H 1.083836 2.141936 2.689699 1.752904 0.000000 6 H 2.207506 1.076096 2.073857 2.426623 3.041910 7 H 3.474974 2.093925 1.073993 4.218831 3.749293 8 H 2.737500 2.090903 1.072199 3.709482 2.548061 9 C 1.568347 2.524448 3.290431 2.174944 2.173679 10 C 2.524451 2.973679 3.128767 3.451054 2.757265 11 C 3.290427 3.128758 2.962378 4.243523 3.665463 12 H 2.174944 3.451052 4.243525 2.468431 2.488975 13 H 2.173678 2.757262 3.665469 2.488974 3.055741 14 H 3.077215 3.718570 3.713188 3.998696 2.937266 15 H 4.202671 3.946408 3.461905 5.212165 4.405039 16 H 3.408081 2.932547 2.910193 4.229451 4.034256 6 7 8 9 10 6 H 0.000000 7 H 2.421016 0.000000 8 H 3.040668 1.821776 0.000000 9 C 3.077203 4.202671 3.408091 0.000000 10 C 3.718557 3.946411 2.932570 1.507069 0.000000 11 C 3.713165 3.461897 2.910210 2.489095 1.316454 12 H 3.998687 5.212165 4.229457 1.084419 2.144353 13 H 2.937249 4.405043 4.034269 1.083836 2.141937 14 H 4.592993 4.580580 3.215575 2.207507 1.076096 15 H 4.580564 3.800259 3.194896 3.474975 2.093925 16 H 3.215537 3.194869 3.224022 2.737504 2.090904 11 12 13 14 15 11 C 0.000000 12 H 3.329358 0.000000 13 H 2.689706 1.752904 0.000000 14 H 2.073857 2.426617 3.041907 0.000000 15 H 1.073993 4.218832 3.749299 2.421014 0.000000 16 H 1.072198 3.709490 2.548076 3.040667 1.821776 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): 4.6730399 3.3382515 2.2152064 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 226.7153569601 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.682953255 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= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554749 0.001301961 -0.001096203 2 6 -0.002314229 -0.000487527 -0.000231923 3 6 -0.007953078 -0.000708267 -0.000306487 4 1 0.000063038 0.000042250 -0.000298910 5 1 0.000173172 0.000267583 -0.000078570 6 1 -0.000144511 -0.000219557 -0.000024435 7 1 -0.000972070 -0.000309278 -0.000063588 8 1 -0.000724757 0.000114835 -0.000018278 9 6 -0.000554122 0.001302167 0.001096342 10 6 0.002313906 -0.000488333 0.000231684 11 6 0.007952847 -0.000711153 0.000306576 12 1 -0.000063013 0.000042270 0.000298937 13 1 -0.000173057 0.000267669 0.000078578 14 1 0.000144352 -0.000219587 0.000024379 15 1 0.000971922 -0.000309572 0.000063579 16 1 0.000724851 0.000114537 0.000018320 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953078 RMS 0.001762509 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 = 0.006525787 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65592 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747102 -1.198170 -0.236488 2 6 0 -1.466529 0.018366 0.287744 3 6 0 -1.472514 1.182810 -0.326181 4 1 0 -1.225313 -2.104601 0.118373 5 1 0 -0.769393 -1.212977 -1.320051 6 1 0 -1.929040 -0.079527 1.254496 7 1 0 -1.938134 2.049939 0.103502 8 1 0 -1.007852 1.319950 -1.282928 9 6 0 0.746698 -1.198423 0.236496 10 6 0 1.466539 0.017866 -0.287740 11 6 0 1.472909 1.182317 0.326169 12 1 0 1.224601 -2.105018 -0.118360 13 1 0 0.768983 -1.213233 1.320059 14 1 0 1.929032 -0.080194 -1.254484 15 1 0 1.938827 2.049283 -0.103519 16 1 0 1.008280 1.319626 1.282908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 C 2.490650 1.316385 0.000000 4 H 1.084541 2.143330 3.326531 0.000000 5 H 1.083894 2.141777 2.687370 1.752689 0.000000 6 H 2.207118 1.076155 2.073753 2.426300 3.042660 7 H 3.476258 2.093716 1.073938 4.215275 3.746877 8 H 2.739335 2.090817 1.072419 3.706546 2.544398 9 C 1.566892 2.526177 3.303298 2.173463 2.172920 10 C 2.526179 2.988992 3.161742 3.451937 2.753186 11 C 3.303294 3.161732 3.016800 4.257630 3.670884 12 H 2.173463 3.451935 4.257633 2.461325 2.493152 13 H 2.172919 2.753184 3.670891 2.493151 3.055615 14 H 3.073741 3.730686 3.745324 3.991598 2.927285 15 H 4.216379 3.984239 3.526699 5.226449 4.410980 16 H 3.424796 2.967879 2.960106 4.250931 4.043463 6 7 8 9 10 6 H 0.000000 7 H 2.420640 0.000000 8 H 3.040665 1.822224 0.000000 9 C 3.073731 4.216381 3.424805 0.000000 10 C 3.730675 3.984243 2.967900 1.507433 0.000000 11 C 3.745303 3.526693 2.960120 2.490651 1.316385 12 H 3.991591 5.226451 4.250937 1.084541 2.143329 13 H 2.927271 4.410985 4.043476 1.083894 2.141777 14 H 4.602141 4.619153 3.253690 2.207119 1.076155 15 H 4.619138 3.882485 3.256662 3.476259 2.093716 16 H 3.253657 3.256641 3.263174 2.739338 2.090817 11 12 13 14 15 11 C 0.000000 12 H 3.326534 0.000000 13 H 2.687376 1.752689 0.000000 14 H 2.073752 2.426296 3.042658 0.000000 15 H 1.073938 4.215276 3.746881 2.420638 0.000000 16 H 1.072419 3.706552 2.544409 3.040665 1.822223 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): 4.6936390 3.2745830 2.1925236 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 226.2209779256 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000073 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684125110 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= 4.24D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 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 0.000509638 0.001211840 -0.001129928 2 6 -0.002003873 -0.000449479 -0.000254159 3 6 -0.006945172 -0.000688724 -0.000173056 4 1 0.000059629 0.000045309 -0.000300829 5 1 0.000173008 0.000259734 -0.000072852 6 1 -0.000095289 -0.000195400 -0.000016898 7 1 -0.000823034 -0.000276752 -0.000026765 8 1 -0.000667002 0.000095167 -0.000017513 9 6 -0.000509106 0.001212037 0.001130024 10 6 0.002003597 -0.000450159 0.000253987 11 6 0.006944964 -0.000691202 0.000173123 12 1 -0.000059607 0.000045330 0.000300849 13 1 -0.000172904 0.000259814 0.000072855 14 1 0.000095159 -0.000195417 0.000016859 15 1 0.000822914 -0.000277003 0.000026758 16 1 0.000667078 0.000094904 0.000017543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945172 RMS 0.001547609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006987650 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97026 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744929 -1.193190 -0.241247 2 6 0 -1.474273 0.016077 0.286878 3 6 0 -1.499949 1.180227 -0.326976 4 1 0 -1.223062 -2.103596 0.103764 5 1 0 -0.760709 -1.200227 -1.325057 6 1 0 -1.933137 -0.088923 1.254692 7 1 0 -1.977915 2.039887 0.104030 8 1 0 -1.039113 1.324449 -1.284769 9 6 0 0.744526 -1.193442 0.241255 10 6 0 1.474283 0.015574 -0.286876 11 6 0 1.500343 1.179724 0.326964 12 1 0 1.222350 -2.104012 -0.103750 13 1 0 0.760304 -1.200479 1.325066 14 1 0 1.933123 -0.089591 -1.254682 15 1 0 1.978603 2.039217 -0.104047 16 1 0 1.039545 1.324113 1.284750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 C 2.492091 1.316329 0.000000 4 H 1.084657 2.142347 3.323507 0.000000 5 H 1.083949 2.141706 2.684996 1.752534 0.000000 6 H 2.206599 1.076217 2.073660 2.426469 3.043796 7 H 3.477393 2.093537 1.073887 4.211681 3.744626 8 H 2.741166 2.090760 1.072631 3.703154 2.540300 9 C 1.565657 2.527467 3.315850 2.172254 2.172352 10 C 2.527468 3.003860 3.194383 3.452412 2.747942 11 C 3.315845 3.194374 3.070732 4.271644 3.675010 12 H 2.172254 3.452411 4.271647 2.454201 2.498188 13 H 2.172352 2.747940 3.675017 2.498187 3.055591 14 H 3.068704 3.741380 3.776117 3.982850 2.914652 15 H 4.229055 4.020979 3.589970 5.239918 4.414600 16 H 3.442358 3.004328 3.011211 4.273559 4.052691 6 7 8 9 10 6 H 0.000000 7 H 2.420301 0.000000 8 H 3.040684 1.822625 0.000000 9 C 3.068696 4.229058 3.442367 0.000000 10 C 3.741371 4.020985 3.004347 1.507709 0.000000 11 C 3.776099 3.589966 3.011223 2.492092 1.316329 12 H 3.982844 5.239920 4.273566 1.084657 2.142347 13 H 2.914641 4.414605 4.052703 1.083949 2.141707 14 H 4.609222 4.655855 3.291595 2.206599 1.076217 15 H 4.655841 3.961985 3.318374 3.477393 2.093537 16 H 3.291566 3.318357 3.305033 2.741168 2.090760 11 12 13 14 15 11 C 0.000000 12 H 3.323509 0.000000 13 H 2.685001 1.752534 0.000000 14 H 2.073660 2.426465 3.043794 0.000000 15 H 1.073887 4.211682 3.744629 2.420300 0.000000 16 H 1.072631 3.703160 2.540308 3.040684 1.822625 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): 4.7155490 3.2131806 2.1706017 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 225.7491520432 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685155622 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= 4.24D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 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 0.000473087 0.001115070 -0.001131992 2 6 -0.001708034 -0.000402535 -0.000268470 3 6 -0.006058250 -0.000667009 -0.000077748 4 1 0.000057258 0.000049557 -0.000296766 5 1 0.000169276 0.000248571 -0.000063284 6 1 -0.000053115 -0.000171360 -0.000012655 7 1 -0.000697014 -0.000247842 0.000000181 8 1 -0.000612085 0.000076979 -0.000014746 9 6 -0.000472636 0.001115259 0.001132057 10 6 0.001707800 -0.000403099 0.000268348 11 6 0.006058062 -0.000669137 0.000077799 12 1 -0.000057237 0.000049580 0.000296780 13 1 -0.000169182 0.000248644 0.000063285 14 1 0.000053010 -0.000171365 0.000012630 15 1 0.000696915 -0.000248058 -0.000000186 16 1 0.000612146 0.000076747 0.000014766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058250 RMS 0.001357114 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 = 0.007810967 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28459 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742621 -1.187975 -0.246574 2 6 0 -1.481723 0.013696 0.285861 3 6 0 -1.527183 1.177447 -0.327494 4 1 0 -1.220799 -2.102493 0.087675 5 1 0 -0.751112 -1.186474 -1.330540 6 1 0 -1.935674 -0.098354 1.255273 7 1 0 -2.016365 2.029608 0.105699 8 1 0 -1.071576 1.328719 -1.286924 9 6 0 0.742221 -1.188225 0.246583 10 6 0 1.481732 0.013191 -0.285859 11 6 0 1.527577 1.176935 0.327483 12 1 0 1.220088 -2.102908 -0.087660 13 1 0 0.750712 -1.186722 1.330549 14 1 0 1.935655 -0.099023 -1.255265 15 1 0 2.017049 2.028925 -0.105715 16 1 0 1.072011 1.328371 1.286906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 C 2.493453 1.316279 0.000000 4 H 1.084768 2.141405 3.320278 0.000000 5 H 1.084000 2.141718 2.682632 1.752435 0.000000 6 H 2.205945 1.076284 2.073569 2.427119 3.045262 7 H 3.478413 2.093371 1.073840 4.208030 3.742570 8 H 2.743043 2.090732 1.072831 3.699325 2.535902 9 C 1.564595 2.528257 3.328088 2.171310 2.171949 10 C 2.528258 3.018100 3.226576 3.452437 2.741559 11 C 3.328083 3.226568 3.124188 4.285525 3.677929 12 H 2.171310 3.452436 4.285529 2.447177 2.504043 13 H 2.171949 2.741558 3.677936 2.504042 3.055629 14 H 3.062097 3.750500 3.805441 3.972479 2.899471 15 H 4.240762 4.056586 3.651819 5.252588 4.416074 16 H 3.460701 3.041713 3.063475 4.297205 4.061927 6 7 8 9 10 6 H 0.000000 7 H 2.419970 0.000000 8 H 3.040718 1.822983 0.000000 9 C 3.062090 4.240766 3.460710 0.000000 10 C 3.750492 4.056591 3.041731 1.507903 0.000000 11 C 3.805425 3.651816 3.063485 2.493454 1.316279 12 H 3.972473 5.252591 4.297212 1.084768 2.141405 13 H 2.899462 4.416079 4.061938 1.084000 2.141718 14 H 4.614108 4.690602 3.329097 2.205945 1.076283 15 H 4.690589 4.038951 3.380111 3.478414 2.093371 16 H 3.329071 3.380096 3.349562 2.743044 2.090732 11 12 13 14 15 11 C 0.000000 12 H 3.320281 0.000000 13 H 2.682636 1.752435 0.000000 14 H 2.073568 2.427116 3.045261 0.000000 15 H 1.073840 4.208031 3.742573 2.419970 0.000000 16 H 1.072831 3.699330 2.535909 3.040718 1.822983 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): 4.7387076 3.1540900 2.1494720 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 225.3007005757 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000024 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686061226 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= 4.24D-02 4.94D-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= 1.54D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 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 0.000438652 0.001015811 -0.001101186 2 6 -0.001440270 -0.000348385 -0.000275033 3 6 -0.005277628 -0.000644518 -0.000015096 4 1 0.000055869 0.000054444 -0.000286146 5 1 0.000161533 0.000233958 -0.000050604 6 1 -0.000019094 -0.000147577 -0.000011518 7 1 -0.000590509 -0.000222415 0.000018045 8 1 -0.000559412 0.000059886 -0.000010263 9 6 -0.000438270 0.001015991 0.001101227 10 6 0.001440074 -0.000348847 0.000274949 11 6 0.005277455 -0.000646347 0.000015136 12 1 -0.000055848 0.000054468 0.000286156 13 1 -0.000161448 0.000234024 0.000050603 14 1 0.000019008 -0.000147573 0.000011503 15 1 0.000590426 -0.000222601 -0.000018048 16 1 0.000559460 0.000059681 0.000010276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277628 RMS 0.001188245 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 = 0.009080144 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59894 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740182 -1.182551 -0.252368 2 6 0 -1.488835 0.011270 0.284705 3 6 0 -1.554227 1.174458 -0.327812 4 1 0 -1.218502 -2.101247 0.070363 5 1 0 -0.740759 -1.171871 -1.336362 6 1 0 -1.936706 -0.107694 1.256195 7 1 0 -2.053631 2.019106 0.108315 8 1 0 -1.105137 1.332681 -1.289399 9 6 0 0.739784 -1.182800 0.252377 10 6 0 1.488842 0.010763 -0.284703 11 6 0 1.554619 1.173936 0.327801 12 1 0 1.217791 -2.101661 -0.070348 13 1 0 0.740364 -1.172115 1.336371 14 1 0 1.936682 -0.108363 -1.256188 15 1 0 2.054311 2.018411 -0.108332 16 1 0 1.105575 1.332321 1.289382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 C 2.494764 1.316228 0.000000 4 H 1.084872 2.140502 3.316850 0.000000 5 H 1.084047 2.141797 2.680328 1.752384 0.000000 6 H 2.205164 1.076352 2.073471 2.428223 3.046984 7 H 3.479346 2.093206 1.073798 4.204306 3.740730 8 H 2.744998 2.090730 1.073017 3.695086 2.531355 9 C 1.563671 2.528555 3.340025 2.170611 2.171685 10 C 2.528555 3.031630 3.258268 3.452009 2.734178 11 C 3.340021 3.258260 3.177224 4.299220 3.679811 12 H 2.170611 3.452009 4.299224 2.440353 2.510621 13 H 2.171685 2.734178 3.679817 2.510621 3.055687 14 H 3.054036 3.758034 3.833269 3.960619 2.882042 15 H 4.251599 4.091085 3.712409 5.264486 4.415697 16 H 3.479711 3.079856 3.116855 4.321658 4.071174 6 7 8 9 10 6 H 0.000000 7 H 2.419624 0.000000 8 H 3.040762 1.823300 0.000000 9 C 3.054030 4.251603 3.479720 0.000000 10 C 3.758028 4.091091 3.079872 1.508024 0.000000 11 C 3.833255 3.712407 3.116864 2.494765 1.316229 12 H 3.960615 5.264489 4.321664 1.084872 2.140502 13 H 2.882035 4.415702 4.071184 1.084047 2.141798 14 H 4.616838 4.723409 3.366062 2.205164 1.076352 15 H 4.723396 4.113652 3.441985 3.479346 2.093206 16 H 3.366039 3.441973 3.396669 2.744999 2.090730 11 12 13 14 15 11 C 0.000000 12 H 3.316852 0.000000 13 H 2.680331 1.752384 0.000000 14 H 2.073470 2.428221 3.046983 0.000000 15 H 1.073798 4.204307 3.740732 2.419623 0.000000 16 H 1.073017 3.695090 2.531360 3.040762 1.823300 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): 4.7631014 3.0972199 2.1291072 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 224.8750076111 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686855785 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= 4.25D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402125 0.000916925 -0.001038629 2 6 -0.001207526 -0.000288633 -0.000273927 3 6 -0.004589383 -0.000621875 0.000019830 4 1 0.000055102 0.000059213 -0.000268880 5 1 0.000149767 0.000216004 -0.000036019 6 1 0.000006474 -0.000124203 -0.000012860 7 1 -0.000500343 -0.000200089 0.000027863 8 1 -0.000508452 0.000043674 -0.000004665 9 6 -0.000401799 0.000917094 0.001038654 10 6 0.001207366 -0.000289010 0.000273870 11 6 0.004589220 -0.000623450 -0.000019799 12 1 -0.000055080 0.000059237 0.000268888 13 1 -0.000149691 0.000216063 0.000036018 14 1 -0.000006542 -0.000124192 0.000012851 15 1 0.000500273 -0.000200249 -0.000027865 16 1 0.000508489 0.000043492 0.000004672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589383 RMS 0.001038105 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 = 0.010819158 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91329 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737636 -1.176942 -0.258486 2 6 0 -1.495611 0.008854 0.283430 3 6 0 -1.581114 1.171237 -0.328024 4 1 0 -1.216134 -2.099806 0.052185 5 1 0 -0.729878 -1.156618 -1.342356 6 1 0 -1.936374 -0.116796 1.257404 7 1 0 -2.089902 2.008379 0.111624 8 1 0 -1.139683 1.336229 -1.292207 9 6 0 0.737239 -1.177191 0.258495 10 6 0 1.495617 0.008345 -0.283428 11 6 0 1.581506 1.170705 0.328014 12 1 0 1.215424 -2.100219 -0.052170 13 1 0 0.729488 -1.156858 1.342365 14 1 0 1.936345 -0.117464 -1.257398 15 1 0 2.090578 2.007671 -0.111641 16 1 0 1.140123 1.335857 1.292192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 C 2.496044 1.316176 0.000000 4 H 1.084968 2.139633 3.313230 0.000000 5 H 1.084088 2.141927 2.678130 1.752368 0.000000 6 H 2.204270 1.076423 2.073360 2.429739 3.048871 7 H 3.480212 2.093035 1.073761 4.200498 3.739108 8 H 2.747044 2.090751 1.073188 3.690470 2.526805 9 C 1.562859 2.528428 3.351698 2.170127 2.171539 10 C 2.528428 3.044466 3.289465 3.451164 2.726040 11 C 3.351694 3.289458 3.229946 4.312669 3.680906 12 H 2.170127 3.451164 4.312673 2.433797 2.517770 13 H 2.171539 2.726040 3.680911 2.517770 3.055729 14 H 3.044749 3.764098 3.859664 3.947507 2.862832 15 H 4.261704 4.124573 3.771971 5.275657 4.413883 16 H 3.499249 3.118595 3.171330 4.346648 4.080463 6 7 8 9 10 6 H 0.000000 7 H 2.419246 0.000000 8 H 3.040809 1.823580 0.000000 9 C 3.044744 4.261708 3.499257 0.000000 10 C 3.764092 4.124578 3.118609 1.508083 0.000000 11 C 3.859651 3.771969 3.171338 2.496044 1.316176 12 H 3.947504 5.275660 4.346654 1.084968 2.139633 13 H 2.862825 4.413888 4.080472 1.084088 2.141927 14 H 4.617595 4.754376 3.402409 2.204270 1.076423 15 H 4.754365 4.186437 3.504163 3.480212 2.093035 16 H 3.402388 3.504153 3.446250 2.747044 2.090751 11 12 13 14 15 11 C 0.000000 12 H 3.313232 0.000000 13 H 2.678132 1.752367 0.000000 14 H 2.073360 2.429737 3.048870 0.000000 15 H 1.073761 4.200500 3.739110 2.419245 0.000000 16 H 1.073188 3.690474 2.526809 3.040809 1.823580 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): 4.7887634 3.0423580 2.1094242 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 224.4700554988 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.687550756 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= 4.25D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361360 0.000820222 -0.000947916 2 6 -0.001011008 -0.000224878 -0.000265384 3 6 -0.003980435 -0.000599254 0.000031740 4 1 0.000054361 0.000063046 -0.000245472 5 1 0.000134398 0.000195140 -0.000021044 6 1 0.000024004 -0.000101380 -0.000015768 7 1 -0.000423763 -0.000180297 0.000030916 8 1 -0.000458797 0.000028259 0.000001270 9 6 -0.000361079 0.000820376 0.000947931 10 6 0.001010882 -0.000225185 0.000265345 11 6 0.003980278 -0.000600610 -0.000031717 12 1 -0.000054338 0.000063070 0.000245477 13 1 -0.000134331 0.000195192 0.000021042 14 1 -0.000024059 -0.000101365 0.000015763 15 1 0.000423703 -0.000180434 -0.000030917 16 1 0.000458825 0.000028097 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980435 RMS 0.000903889 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 = 0.012981906 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22765 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735025 -1.171170 -0.264760 2 6 0 -1.502091 0.006510 0.282069 3 6 0 -1.607902 1.167756 -0.328248 4 1 0 -1.213664 -2.098125 0.033577 5 1 0 -0.718752 -1.140956 -1.348339 6 1 0 -1.934876 -0.125491 1.258855 7 1 0 -2.125391 1.997422 0.115317 8 1 0 -1.175110 1.339229 -1.295385 9 6 0 0.734630 -1.171417 0.264769 10 6 0 1.502096 0.005999 -0.282067 11 6 0 1.608293 1.167216 0.328238 12 1 0 1.212955 -2.098537 -0.033561 13 1 0 0.718367 -1.141191 1.348349 14 1 0 1.934843 -0.126159 -1.258849 15 1 0 2.126063 1.996703 -0.115333 16 1 0 1.175552 1.338845 1.295370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 C 2.497302 1.316121 0.000000 4 H 1.085056 2.138791 3.309429 0.000000 5 H 1.084123 2.142085 2.676065 1.752371 0.000000 6 H 2.203291 1.076493 2.073234 2.431612 3.050834 7 H 3.481027 2.092854 1.073727 4.196597 3.737691 8 H 2.749175 2.090793 1.073343 3.685516 2.522376 9 C 1.562142 2.527991 3.363162 2.169813 2.171489 10 C 2.527991 3.056697 3.320226 3.449974 2.717463 11 C 3.363158 3.320220 3.282511 4.325819 3.681535 12 H 2.169813 3.449974 4.325823 2.427548 2.525291 13 H 2.171489 2.717463 3.681540 2.525291 3.055722 14 H 3.034544 3.768892 3.884749 3.933461 2.842427 15 H 4.271249 4.157199 3.830794 5.286168 4.411143 16 H 3.519159 3.157795 3.226922 4.371869 4.089865 6 7 8 9 10 6 H 0.000000 7 H 2.418829 0.000000 8 H 3.040854 1.823823 0.000000 9 C 3.034540 4.271253 3.519167 0.000000 10 C 3.768887 4.157204 3.157808 1.508092 0.000000 11 C 3.884738 3.830792 3.226929 2.497303 1.316121 12 H 3.933458 5.286170 4.371874 1.085056 2.138791 13 H 2.842421 4.411147 4.089873 1.084123 2.142086 14 H 4.616662 4.783663 3.438096 2.203291 1.076493 15 H 4.783653 4.257707 3.566867 3.481027 2.092854 16 H 3.438078 3.566858 3.498231 2.749176 2.090794 11 12 13 14 15 11 C 0.000000 12 H 3.309431 0.000000 13 H 2.676067 1.752371 0.000000 14 H 2.073234 2.431610 3.050833 0.000000 15 H 1.073727 4.196599 3.737693 2.418829 0.000000 16 H 1.073343 3.685519 2.522380 3.040854 1.823823 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): 4.8157670 2.9892058 2.0902984 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 224.0827080947 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688155586 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= 4.25D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315869 0.000726805 -0.000835070 2 6 -0.000847627 -0.000158609 -0.000250020 3 6 -0.003438894 -0.000576718 0.000025309 4 1 0.000052999 0.000065179 -0.000217016 5 1 0.000116263 0.000172081 -0.000007223 6 1 0.000034671 -0.000079227 -0.000019221 7 1 -0.000358271 -0.000162370 0.000028735 8 1 -0.000410436 0.000013589 0.000006727 9 6 -0.000315627 0.000726941 0.000835079 10 6 0.000847533 -0.000158862 0.000249992 11 6 0.003438741 -0.000577886 -0.000025291 12 1 -0.000052977 0.000065202 0.000217019 13 1 -0.000116205 0.000172125 0.000007221 14 1 -0.000034714 -0.000079209 0.000019219 15 1 0.000358218 -0.000162487 -0.000028735 16 1 0.000410456 0.000013445 -0.000006725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438894 RMS 0.000783164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015493248 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54201 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732407 -1.165253 -0.271000 2 6 0 -1.508329 0.004310 0.280666 3 6 0 -1.634664 1.163979 -0.328622 4 1 0 -1.211071 -2.096161 0.015028 5 1 0 -0.707702 -1.125148 -1.354128 6 1 0 -1.932407 -0.133578 1.260530 7 1 0 -2.160315 1.986237 0.119047 8 1 0 -1.211349 1.341507 -1.299010 9 6 0 0.732015 -1.165499 0.271010 10 6 0 1.508333 0.003797 -0.280665 11 6 0 1.635054 1.163430 0.328612 12 1 0 1.210362 -2.096571 -0.015012 13 1 0 0.707323 -1.125378 1.354137 14 1 0 1.932370 -0.134244 -1.260525 15 1 0 2.160984 1.985507 -0.119063 16 1 0 1.211793 1.341110 1.298995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 C 2.498541 1.316064 0.000000 4 H 1.085136 2.137968 3.305456 0.000000 5 H 1.084151 2.142249 2.674139 1.752380 0.000000 6 H 2.202257 1.076563 2.073091 2.433790 3.052793 7 H 3.481802 2.092664 1.073697 4.192596 3.736448 8 H 2.751369 2.090854 1.073482 3.680252 2.518151 9 C 1.561508 2.527388 3.374492 2.169617 2.171517 10 C 2.527388 3.068443 3.350635 3.448538 2.708810 11 C 3.374488 3.350629 3.335118 4.338628 3.682079 12 H 2.169617 3.448538 4.338630 2.421619 2.532956 13 H 2.171517 2.708810 3.682084 2.532956 3.055650 14 H 3.023769 3.772649 3.908652 3.918848 2.821460 15 H 4.280430 4.189126 3.889186 5.296106 4.408051 16 H 3.539302 3.197358 3.283723 4.397007 4.099507 6 7 8 9 10 6 H 0.000000 7 H 2.418376 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.023765 4.280433 3.539308 0.000000 10 C 3.772645 4.189131 3.197369 1.508068 0.000000 11 C 3.908642 3.889185 3.283729 2.498541 1.316064 12 H 3.918846 5.296108 4.397012 1.085136 2.137968 13 H 2.821455 4.408055 4.099514 1.084151 2.142249 14 H 4.614350 4.811417 3.473082 2.202258 1.076563 15 H 4.811408 4.327854 3.630377 3.481802 2.092664 16 H 3.473066 3.630369 3.552640 2.751369 2.090854 11 12 13 14 15 11 C 0.000000 12 H 3.305457 0.000000 13 H 2.674141 1.752380 0.000000 14 H 2.073091 2.433788 3.052793 0.000000 15 H 1.073697 4.192597 3.736449 2.418376 0.000000 16 H 1.073482 3.680255 2.518153 3.040895 1.824034 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): 4.8442103 2.9374312 2.0715868 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 223.7092353954 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688678267 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= 4.26D-02 4.97D-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 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266666 0.000637286 -0.000707880 2 6 -0.000711411 -0.000091163 -0.000228889 3 6 -0.002954503 -0.000554466 0.000005225 4 1 0.000050448 0.000065053 -0.000185099 5 1 0.000096507 0.000147762 0.000004124 6 1 0.000040190 -0.000057816 -0.000022398 7 1 -0.000301750 -0.000145631 0.000022980 8 1 -0.000363737 -0.000000404 0.000011143 9 6 -0.000266457 0.000637402 0.000707885 10 6 0.000711348 -0.000091371 0.000228869 11 6 0.002954352 -0.000555468 -0.000005210 12 1 -0.000050426 0.000065075 0.000185101 13 1 -0.000096457 0.000147799 -0.000004126 14 1 -0.000040222 -0.000057797 0.000022397 15 1 0.000301703 -0.000145731 -0.000022980 16 1 0.000363749 -0.000000530 -0.000011144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954503 RMS 0.000674064 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 = 0.018292529 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85638 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729853 -1.159214 -0.277012 2 6 0 -1.514367 0.002342 0.279280 3 6 0 -1.661480 1.159859 -0.329310 4 1 0 -1.208357 -2.093881 -0.002942 5 1 0 -0.697074 -1.109478 -1.359548 6 1 0 -1.929093 -0.140802 1.262461 7 1 0 -2.194850 1.974844 0.122442 8 1 0 -1.248391 1.342834 -1.303225 9 6 0 0.729462 -1.159459 0.277021 10 6 0 1.514370 0.001826 -0.279279 11 6 0 1.661868 1.159300 0.329300 12 1 0 1.207650 -2.094290 0.002958 13 1 0 0.696700 -1.109704 1.359557 14 1 0 1.929053 -0.141467 -1.262456 15 1 0 2.195515 1.974101 -0.122458 16 1 0 1.248836 1.342425 1.303211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 C 2.499752 1.316005 0.000000 4 H 1.085211 2.137157 3.301311 0.000000 5 H 1.084174 2.142397 2.672331 1.752381 0.000000 6 H 2.201208 1.076631 2.072938 2.436231 3.054690 7 H 3.482542 2.092468 1.073669 4.188485 3.735327 8 H 2.753587 2.090929 1.073608 3.674690 2.514151 9 C 1.560947 2.526768 3.385776 2.169485 2.171604 10 C 2.526768 3.079810 3.380763 3.446968 2.700456 11 C 3.385772 3.380758 3.387980 4.351065 3.682957 12 H 2.169485 3.446968 4.351067 2.416014 2.540522 13 H 2.171604 2.700456 3.682961 2.540522 3.055510 14 H 3.012755 3.775549 3.931429 3.904054 2.800538 15 H 4.289444 4.220480 3.947428 5.305573 4.405216 16 H 3.559566 3.237213 3.341915 4.421768 4.109584 6 7 8 9 10 6 H 0.000000 7 H 2.417897 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.012752 4.289447 3.559572 0.000000 10 C 3.775545 4.220484 3.237223 1.508023 0.000000 11 C 3.931420 3.947427 3.341920 2.499752 1.316005 12 H 3.904051 5.305575 4.421772 1.085211 2.137157 13 H 2.800534 4.405219 4.109590 1.084174 2.142397 14 H 4.610911 4.837695 3.507272 2.201208 1.076631 15 H 4.837687 4.397191 3.695023 3.482542 2.092468 16 H 3.507258 3.695017 3.609661 2.753587 2.090929 11 12 13 14 15 11 C 0.000000 12 H 3.301313 0.000000 13 H 2.672333 1.752381 0.000000 14 H 2.072938 2.436230 3.054690 0.000000 15 H 1.073669 4.188486 3.735328 2.417897 0.000000 16 H 1.073608 3.674692 2.514153 3.040934 1.824212 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): 4.8741935 2.8867304 2.0531589 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 223.3459970774 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 0.000027 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689125949 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= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215818 0.000552000 -0.000574993 2 6 -0.000595320 -0.000023621 -0.000203547 3 6 -0.002519062 -0.000533009 -0.000023784 4 1 0.000046335 0.000062393 -0.000151599 5 1 0.000076427 0.000123200 0.000012091 6 1 0.000042545 -0.000037151 -0.000024948 7 1 -0.000252533 -0.000129463 0.000015324 8 1 -0.000319399 -0.000013820 0.000014409 9 6 -0.000215638 0.000552094 0.000574997 10 6 0.000595286 -0.000023792 0.000203532 11 6 0.002518912 -0.000533863 0.000023795 12 1 -0.000046314 0.000062413 0.000151601 13 1 -0.000076386 0.000123229 -0.000012093 14 1 -0.000042568 -0.000037131 0.000024948 15 1 0.000252491 -0.000129547 -0.000015324 16 1 0.000319405 -0.000013931 -0.000014411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519062 RMS 0.000575395 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 = 0.021397674 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17073 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727441 -1.153086 -0.282596 2 6 0 -1.520206 0.000710 0.277981 3 6 0 -1.688414 1.155340 -0.330502 4 1 0 -1.205562 -2.091260 -0.019795 5 1 0 -0.687221 -1.094247 -1.364442 6 1 0 -1.924925 -0.146833 1.264747 7 1 0 -2.229096 1.963287 0.125119 8 1 0 -1.286300 1.342911 -1.308255 9 6 0 0.727052 -1.153331 0.282605 10 6 0 1.520208 0.000193 -0.277980 11 6 0 1.688801 1.154773 0.330492 12 1 0 1.204855 -2.091668 0.019812 13 1 0 0.686852 -1.094469 1.364451 14 1 0 1.924882 -0.147496 -1.264743 15 1 0 2.229757 1.962534 -0.125135 16 1 0 1.286747 1.342489 1.308241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 C 2.500920 1.315948 0.000000 4 H 1.085281 2.136354 3.296984 0.000000 5 H 1.084192 2.142510 2.670592 1.752366 0.000000 6 H 2.200178 1.076696 2.072780 2.438920 3.056492 7 H 3.483244 2.092272 1.073642 4.184254 3.734258 8 H 2.755777 2.091019 1.073721 3.668812 2.510337 9 C 1.560449 2.526262 3.397107 2.169367 2.171733 10 C 2.526262 3.090827 3.410627 3.445382 2.692757 11 C 3.397104 3.410623 3.441292 4.363115 3.684613 12 H 2.169367 3.445382 4.363117 2.410742 2.547736 13 H 2.171733 2.692757 3.684616 2.547736 3.055312 14 H 3.001773 3.777644 3.952985 3.889446 2.780172 15 H 4.298477 4.251292 4.005721 5.314674 4.403243 16 H 3.579890 3.277315 3.401777 4.445888 4.120372 6 7 8 9 10 6 H 0.000000 7 H 2.417412 0.000000 8 H 3.040974 1.824360 0.000000 9 C 3.001770 4.298479 3.579895 0.000000 10 C 3.777641 4.251295 3.277323 1.507968 0.000000 11 C 3.952978 4.005720 3.401781 2.500919 1.315948 12 H 3.889444 5.314676 4.445892 1.085281 2.136354 13 H 2.780168 4.403246 4.120377 1.084192 2.142510 14 H 4.606445 4.862371 3.540466 2.200178 1.076696 15 H 4.862365 4.465870 3.761165 3.483244 2.092272 16 H 3.540454 3.761159 3.669689 2.755777 2.091019 11 12 13 14 15 11 C 0.000000 12 H 3.296985 0.000000 13 H 2.670593 1.752366 0.000000 14 H 2.072780 2.438919 3.056491 0.000000 15 H 1.073642 4.184255 3.734259 2.417412 0.000000 16 H 1.073721 3.668814 2.510339 3.040974 1.824360 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): 4.9057893 2.8368888 2.0349267 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 222.9901593669 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 0.000014 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689505482 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= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166022 0.000471233 -0.000444749 2 6 -0.000493025 0.000043351 -0.000176101 3 6 -0.002126692 -0.000513249 -0.000057083 4 1 0.000040546 0.000057194 -0.000118396 5 1 0.000057297 0.000099353 0.000016262 6 1 0.000043643 -0.000017168 -0.000027169 7 1 -0.000209458 -0.000113413 0.000007300 8 1 -0.000278351 -0.000026852 0.000017121 9 6 -0.000165869 0.000471307 0.000444752 10 6 0.000493020 0.000043211 0.000176089 11 6 0.002126543 -0.000513971 0.000057092 12 1 -0.000040527 0.000057211 0.000118398 13 1 -0.000057264 0.000099375 -0.000016264 14 1 -0.000043657 -0.000017148 0.000027170 15 1 0.000209422 -0.000113483 -0.000007299 16 1 0.000278351 -0.000026950 -0.000017124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126692 RMS 0.000486635 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 = 0.025010307 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48507 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725252 -1.146923 -0.287556 2 6 0 -1.525783 -0.000454 0.276853 3 6 0 -1.715499 1.150360 -0.332417 4 1 0 -1.202765 -2.088287 -0.034976 5 1 0 -0.678498 -1.079789 -1.368671 6 1 0 -1.919709 -0.151242 1.267559 7 1 0 -2.263033 1.951656 0.126692 8 1 0 -1.325225 1.341354 -1.314410 9 6 0 0.724866 -1.147167 0.287565 10 6 0 1.525784 -0.000973 -0.276853 11 6 0 1.715885 1.149784 0.332407 12 1 0 1.202060 -2.088694 0.034993 13 1 0 0.678134 -1.080008 1.368680 14 1 0 1.919663 -0.151903 -1.267555 15 1 0 2.263690 1.950891 -0.126708 16 1 0 1.325672 1.340919 1.314397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 C 2.502022 1.315894 0.000000 4 H 1.085348 2.135562 3.292446 0.000000 5 H 1.084207 2.142570 2.668850 1.752332 0.000000 6 H 2.199202 1.076760 2.072629 2.441874 3.058188 7 H 3.483901 2.092085 1.073615 4.179886 3.733165 8 H 2.757883 2.091122 1.073827 3.662565 2.506618 9 C 1.560002 2.525962 3.408576 2.169217 2.171886 10 C 2.525962 3.101395 3.440141 3.443888 2.686033 11 C 3.408573 3.440138 3.495195 4.374768 3.687511 12 H 2.169217 3.443888 4.374770 2.405843 2.554342 13 H 2.171886 2.686033 3.687513 2.554341 3.055085 14 H 2.990994 3.778787 3.973006 3.875357 2.760732 15 H 4.307680 4.281439 4.064125 5.323503 4.402723 16 H 3.600264 3.317616 3.463673 4.469145 4.132237 6 7 8 9 10 6 H 0.000000 7 H 2.416946 0.000000 8 H 3.041023 1.824480 0.000000 9 C 2.990991 4.307682 3.600268 0.000000 10 C 3.778784 4.281442 3.317622 1.507912 0.000000 11 C 3.973000 4.064125 3.463677 2.502022 1.315894 12 H 3.875355 5.323505 4.469148 1.085348 2.135562 13 H 2.760728 4.402725 4.132241 1.084207 2.142570 14 H 4.600824 4.885062 3.572297 2.199202 1.076760 15 H 4.885056 4.533810 3.829162 3.483901 2.092085 16 H 3.572287 3.829158 3.733347 2.757883 2.091122 11 12 13 14 15 11 C 0.000000 12 H 3.292447 0.000000 13 H 2.668851 1.752332 0.000000 14 H 2.072629 2.441873 3.058188 0.000000 15 H 1.073615 4.179886 3.733165 2.416946 0.000000 16 H 1.073827 3.662567 2.506619 3.041023 1.824480 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): 4.9390046 2.7878350 2.0168717 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 222.6403391247 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689823840 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119961 0.000395392 -0.000324186 2 6 -0.000400499 0.000109494 -0.000148966 3 6 -0.001773830 -0.000496581 -0.000090322 4 1 0.000033247 0.000049704 -0.000087139 5 1 0.000040176 0.000077016 0.000016734 6 1 0.000045026 0.000002312 -0.000030220 7 1 -0.000171931 -0.000097163 0.000000168 8 1 -0.000241583 -0.000039797 0.000020705 9 6 -0.000119833 0.000395447 0.000324188 10 6 0.000400520 0.000109383 0.000148957 11 6 0.001773682 -0.000497185 0.000090330 12 1 -0.000033230 0.000049718 0.000087140 13 1 -0.000040151 0.000077032 -0.000016736 14 1 -0.000045032 0.000002331 0.000030222 15 1 0.000171899 -0.000097221 -0.000000168 16 1 0.000241577 -0.000039882 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773830 RMS 0.000407890 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 = 0.029727084 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79936 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723373 -1.140806 -0.291696 2 6 0 -1.530951 -0.000987 0.275988 3 6 0 -1.742711 1.144852 -0.335291 4 1 0 -1.200096 -2.084960 -0.047902 5 1 0 -0.671262 -1.066490 -1.372112 6 1 0 -1.913044 -0.153479 1.271127 7 1 0 -2.296490 1.940091 0.126782 8 1 0 -1.365370 1.337689 -1.322078 9 6 0 0.722988 -1.141048 0.291706 10 6 0 1.530952 -0.001507 -0.275987 11 6 0 1.743096 1.144266 0.335281 12 1 0 1.199392 -2.085365 0.047919 13 1 0 0.670903 -1.066706 1.372121 14 1 0 1.912996 -0.154138 -1.271124 15 1 0 2.297144 1.939315 -0.126798 16 1 0 1.365817 1.337240 1.322065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 C 2.503034 1.315846 0.000000 4 H 1.085416 2.134786 3.287660 0.000000 5 H 1.084222 2.142567 2.667027 1.752278 0.000000 6 H 2.198305 1.076824 2.072500 2.445148 3.059791 7 H 3.484501 2.091912 1.073587 4.175360 3.731967 8 H 2.759852 2.091240 1.073928 3.655867 2.502871 9 C 1.559589 2.525911 3.420254 2.168999 2.172046 10 C 2.525911 3.111258 3.469081 3.442589 2.680564 11 C 3.420252 3.469078 3.549720 4.386013 3.692121 12 H 2.168999 3.442589 4.386014 2.401401 2.560067 13 H 2.172046 2.680564 3.692123 2.560067 3.054869 14 H 2.980475 3.778595 3.990909 3.862083 2.742440 15 H 4.317158 4.310605 4.122507 5.332138 4.404214 16 H 3.620725 3.358034 3.528001 4.491344 4.145624 6 7 8 9 10 6 H 0.000000 7 H 2.416526 0.000000 8 H 3.041092 1.824574 0.000000 9 C 2.980474 4.317160 3.620729 0.000000 10 C 3.778593 4.310608 3.358040 1.507858 0.000000 11 C 3.990903 4.122507 3.528004 2.503034 1.315846 12 H 3.862082 5.332140 4.491347 1.085416 2.134786 13 H 2.742437 4.404216 4.145628 1.084222 2.142567 14 H 4.593650 4.905070 3.602198 2.198305 1.076824 15 H 4.905065 4.600628 3.899315 3.484501 2.091912 16 H 3.602189 3.899311 3.801431 2.759852 2.091240 11 12 13 14 15 11 C 0.000000 12 H 3.287661 0.000000 13 H 2.667028 1.752278 0.000000 14 H 2.072500 2.445147 3.059791 0.000000 15 H 1.073587 4.175361 3.731968 2.416526 0.000000 16 H 1.073928 3.655869 2.502872 3.041093 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): 4.9737354 2.7396842 1.9990647 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 222.2970692457 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690088398 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079859 0.000325150 -0.000218316 2 6 -0.000316895 0.000174820 -0.000124533 3 6 -0.001458985 -0.000484721 -0.000119789 4 1 0.000024894 0.000040413 -0.000059086 5 1 0.000025771 0.000056794 0.000014115 6 1 0.000047713 0.000021544 -0.000036220 7 1 -0.000139817 -0.000080606 -0.000005267 8 1 -0.000210042 -0.000053079 0.000027572 9 6 -0.000079753 0.000325187 0.000218317 10 6 0.000316942 0.000174735 0.000124527 11 6 0.001458835 -0.000485220 0.000119795 12 1 -0.000024880 0.000040423 0.000059086 13 1 -0.000025752 0.000056804 -0.000014117 14 1 -0.000047712 0.000021564 0.000036224 15 1 0.000139791 -0.000080653 0.000005268 16 1 0.000210031 -0.000053154 -0.000027576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458985 RMS 0.000339846 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 = 0.036938549 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11360 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721887 -1.134852 -0.294824 2 6 0 -1.535484 -0.000700 0.275472 3 6 0 -1.769933 1.138757 -0.339359 4 1 0 -1.197725 -2.081296 -0.057960 5 1 0 -0.665863 -1.054802 -1.374653 6 1 0 -1.904369 -0.152899 1.275700 7 1 0 -2.329123 1.928798 0.125040 8 1 0 -1.406926 1.331383 -1.331661 9 6 0 0.721504 -1.135094 0.294833 10 6 0 1.535484 -0.001221 -0.275472 11 6 0 1.770316 1.138162 0.339349 12 1 0 1.197022 -2.081700 0.057977 13 1 0 0.665507 -1.055016 1.374662 14 1 0 1.904321 -0.153554 -1.275698 15 1 0 2.329773 1.928011 -0.125056 16 1 0 1.407372 1.330920 1.331649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 C 2.503933 1.315806 0.000000 4 H 1.085487 2.134043 3.282582 0.000000 5 H 1.084241 2.142495 2.665052 1.752212 0.000000 6 H 2.197509 1.076892 2.072405 2.448818 3.061323 7 H 3.485032 2.091759 1.073557 4.170660 3.730601 8 H 2.761635 2.091375 1.074031 3.648624 2.498980 9 C 1.559189 2.526107 3.432179 2.168686 2.172192 10 C 2.526107 3.119997 3.497058 3.441577 2.676595 11 C 3.432178 3.497055 3.604720 4.396821 3.698900 12 H 2.168686 3.441578 4.396822 2.397552 2.564623 13 H 2.172192 2.676595 3.698902 2.564622 3.054714 14 H 2.970190 3.776473 4.005863 3.849904 2.725415 15 H 4.326960 4.338267 4.180483 5.340626 4.408231 16 H 3.641317 3.398400 3.595060 4.512290 4.161015 6 7 8 9 10 6 H 0.000000 7 H 2.416174 0.000000 8 H 3.041197 1.824645 0.000000 9 C 2.970188 4.326961 3.641320 0.000000 10 C 3.776471 4.338269 3.398404 1.507806 0.000000 11 C 4.005858 4.180482 3.595063 2.503933 1.315806 12 H 3.849903 5.340627 4.512292 1.085487 2.134043 13 H 2.725413 4.408232 4.161018 1.084241 2.142495 14 H 4.584294 4.921413 3.629398 2.197509 1.076892 15 H 4.921409 4.665604 3.971748 3.485032 2.091759 16 H 3.629391 3.971745 3.874725 2.761635 2.091375 11 12 13 14 15 11 C 0.000000 12 H 3.282583 0.000000 13 H 2.665053 1.752212 0.000000 14 H 2.072405 2.448818 3.061323 0.000000 15 H 1.073557 4.170660 3.730601 2.416174 0.000000 16 H 1.074031 3.648625 2.498981 3.041197 1.824645 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): 5.0097194 2.6927667 1.9816731 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 221.9630079424 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000068 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690307057 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047109 0.000261415 -0.000130041 2 6 -0.000244316 0.000238933 -0.000104641 3 6 -0.001182274 -0.000479101 -0.000142817 4 1 0.000016286 0.000030189 -0.000035121 5 1 0.000014360 0.000039152 0.000009604 6 1 0.000052271 0.000040758 -0.000048144 7 1 -0.000113162 -0.000063931 -0.000008812 8 1 -0.000184559 -0.000067157 0.000040931 9 6 -0.000047025 0.000261439 0.000130042 10 6 0.000244389 0.000238870 0.000104635 11 6 0.001182123 -0.000479507 0.000142822 12 1 -0.000016276 0.000030196 0.000035122 13 1 -0.000014347 0.000039158 -0.000009604 14 1 -0.000052262 0.000040780 0.000048148 15 1 0.000113141 -0.000063969 0.000008813 16 1 0.000184542 -0.000067223 -0.000040936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182274 RMS 0.000283659 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 = 0.049289197 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42776 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720869 -1.129214 -0.296765 2 6 0 -1.539108 0.000598 0.275374 3 6 0 -1.796930 1.132047 -0.344801 4 1 0 -1.195844 -2.077334 -0.064561 5 1 0 -0.662609 -1.045218 -1.376202 6 1 0 -1.893096 -0.148842 1.281464 7 1 0 -2.360429 1.918035 0.121195 8 1 0 -1.449947 1.321931 -1.343461 9 6 0 0.720488 -1.129456 0.296774 10 6 0 1.539109 0.000075 -0.275373 11 6 0 1.797311 1.131443 0.344791 12 1 0 1.195142 -2.077738 0.064578 13 1 0 0.662256 -1.045431 1.376211 14 1 0 1.893049 -0.149494 -1.281461 15 1 0 2.361075 1.917238 -0.121211 16 1 0 1.450391 1.321454 1.343449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 C 2.504699 1.315775 0.000000 4 H 1.085565 2.133351 3.277189 0.000000 5 H 1.084267 2.142355 2.662885 1.752143 0.000000 6 H 2.196828 1.076967 2.072356 2.452962 3.062806 7 H 3.485481 2.091628 1.073527 4.165782 3.729030 8 H 2.763194 2.091530 1.074140 3.640764 2.494869 9 C 1.558781 2.526510 3.444329 2.168263 2.172304 10 C 2.526510 3.127098 3.523540 3.440936 2.674327 11 C 3.444328 3.523538 3.659795 4.407130 3.708218 12 H 2.168263 3.440936 4.407131 2.394471 2.567720 13 H 2.172304 2.674327 3.708219 2.567720 3.054676 14 H 2.960075 3.771732 4.016917 3.839098 2.709739 15 H 4.337058 4.363739 4.237396 5.348971 4.415180 16 H 3.662027 3.438393 3.664853 4.531756 4.178805 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041346 1.824701 0.000000 9 C 2.960074 4.337059 3.662029 0.000000 10 C 3.771731 4.363741 3.438397 1.507758 0.000000 11 C 4.016913 4.237396 3.664855 2.504699 1.315775 12 H 3.839097 5.348972 4.531757 1.085565 2.133351 13 H 2.709737 4.415181 4.178807 1.084267 2.142355 14 H 4.572032 4.932970 3.653020 2.196828 1.076967 15 H 4.932967 4.727723 4.046255 3.485481 2.091628 16 H 3.653015 4.046253 3.953662 2.763194 2.091530 11 12 13 14 15 11 C 0.000000 12 H 3.277189 0.000000 13 H 2.662885 1.752143 0.000000 14 H 2.072356 2.452962 3.062805 0.000000 15 H 1.073527 4.165783 3.729030 2.415907 0.000000 16 H 1.074140 3.640765 2.494869 3.041346 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): 5.0465131 2.6476184 1.9649478 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 221.6427305399 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690488161 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= 4.29D-02 4.97D-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= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022143 0.000205071 -0.000060473 2 6 -0.000186241 0.000300141 -0.000090050 3 6 -0.000944819 -0.000479803 -0.000158200 4 1 0.000008590 0.000020483 -0.000015874 5 1 0.000005772 0.000024469 0.000005131 6 1 0.000058821 0.000059832 -0.000069093 7 1 -0.000091816 -0.000047827 -0.000011038 8 1 -0.000165616 -0.000082156 0.000063999 9 6 -0.000022076 0.000205084 0.000060473 10 6 0.000186337 0.000300095 0.000090046 11 6 0.000944664 -0.000480129 0.000158204 12 1 -0.000008583 0.000020487 0.000015875 13 1 -0.000005764 0.000024471 -0.000005132 14 1 -0.000058805 0.000059856 0.000069097 15 1 0.000091801 -0.000047857 0.000011038 16 1 0.000165593 -0.000082216 -0.000064004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944819 RMS 0.000240603 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 = 0.070560279 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74184 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720365 -1.124047 -0.297415 2 6 0 -1.541584 0.003042 0.275706 3 6 0 -1.823368 1.124745 -0.351660 4 1 0 -1.194615 -2.073138 -0.067294 5 1 0 -0.661679 -1.038160 -1.376718 6 1 0 -1.878822 -0.140836 1.288426 7 1 0 -2.389851 1.908066 0.115143 8 1 0 -1.494233 1.309017 -1.357512 9 6 0 0.719986 -1.124288 0.297425 10 6 0 1.541586 0.002519 -0.275705 11 6 0 1.823747 1.124132 0.351650 12 1 0 1.193915 -2.073541 0.067312 13 1 0 0.661329 -1.038372 1.376727 14 1 0 1.878777 -0.141482 -1.288424 15 1 0 2.390494 1.907258 -0.115159 16 1 0 1.494673 1.308525 1.357500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 C 2.505319 1.315753 0.000000 4 H 1.085653 2.132735 3.271490 0.000000 5 H 1.084304 2.142158 2.660531 1.752082 0.000000 6 H 2.196274 1.077048 2.072354 2.457622 3.064249 7 H 3.485842 2.091519 1.073499 4.160752 3.727261 8 H 2.764503 2.091700 1.074255 3.632272 2.490533 9 C 1.558347 2.527062 3.456604 2.167725 2.172365 10 C 2.527062 3.132091 3.547968 3.440724 2.673877 11 C 3.456603 3.547967 3.714310 4.416850 3.720230 12 H 2.167725 3.440724 4.416851 2.392320 2.569137 13 H 2.172365 2.673877 3.720231 2.569137 3.054801 14 H 2.950096 3.763809 4.023274 3.829907 2.695504 15 H 4.347353 4.386349 4.292424 5.357131 4.425244 16 H 3.682736 3.477560 3.736897 4.549500 4.199135 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041540 1.824747 0.000000 9 C 2.950096 4.347353 3.682737 0.000000 10 C 3.763808 4.386350 3.477562 1.507713 0.000000 11 C 4.023272 4.292423 3.736899 2.505319 1.315753 12 H 3.829906 5.357132 4.549501 1.085653 2.132735 13 H 2.695503 4.425245 4.199136 1.084304 2.142158 14 H 4.556282 4.938809 3.672318 2.196274 1.077048 15 H 4.938806 4.785890 4.122189 3.485842 2.091519 16 H 3.672314 4.122187 4.037926 2.764503 2.091701 11 12 13 14 15 11 C 0.000000 12 H 3.271491 0.000000 13 H 2.660531 1.752082 0.000000 14 H 2.072354 2.457622 3.064249 0.000000 15 H 1.073499 4.160752 3.727261 2.415728 0.000000 16 H 1.074255 3.632273 2.490533 3.041540 1.824747 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): 5.0835588 2.6048731 1.9491654 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 221.3417239842 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690640059 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= 4.29D-02 4.97D-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= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004351 0.000156695 -0.000009308 2 6 -0.000144973 0.000354511 -0.000080310 3 6 -0.000747834 -0.000484347 -0.000166287 4 1 0.000003184 0.000013278 -0.000001738 5 1 -0.000000531 0.000013017 0.000003078 6 1 0.000066889 0.000077854 -0.000100267 7 1 -0.000075051 -0.000033524 -0.000013062 8 1 -0.000152866 -0.000097314 0.000097805 9 6 -0.000004300 0.000156701 0.000009308 10 6 0.000145090 0.000354476 0.000080306 11 6 0.000747675 -0.000484606 0.000166290 12 1 -0.000003179 0.000013279 0.000001738 13 1 0.000000536 0.000013018 -0.000003078 14 1 -0.000066866 0.000077880 0.000100272 15 1 0.000075040 -0.000033549 0.000013062 16 1 0.000152837 -0.000097369 -0.000097811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747834 RMS 0.000211109 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 = 0.103530206 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05588 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720365 -1.119455 -0.296797 2 6 0 -1.542797 0.006657 0.276406 3 6 0 -1.848921 1.116929 -0.359791 4 1 0 -1.194112 -2.068777 -0.066124 5 1 0 -0.663019 -1.033806 -1.376242 6 1 0 -1.861516 -0.128797 1.296349 7 1 0 -2.416980 1.899063 0.107029 8 1 0 -1.539350 1.292664 -1.373477 9 6 0 0.719987 -1.119696 0.296807 10 6 0 1.542800 0.006134 -0.276406 11 6 0 1.849297 1.116308 0.359782 12 1 0 1.193414 -2.069179 0.066142 13 1 0 0.662670 -1.034018 1.376250 14 1 0 1.861474 -0.129437 -1.296347 15 1 0 2.417621 1.898246 -0.107045 16 1 0 1.539785 1.292157 1.373466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 C 2.505798 1.315737 0.000000 4 H 1.085752 2.132213 3.265538 0.000000 5 H 1.084354 2.141919 2.658044 1.752036 0.000000 6 H 2.195847 1.077132 2.072388 2.462780 3.065645 7 H 3.486120 2.091431 1.073474 4.155615 3.725344 8 H 2.765555 2.091875 1.074373 3.623209 2.486047 9 C 1.557876 2.527703 3.468847 2.167083 2.172366 10 C 2.527703 3.134727 3.569957 3.440953 2.675210 11 C 3.468847 3.569956 3.767573 4.425890 3.734769 12 H 2.167083 3.440953 4.425891 2.391187 2.568815 13 H 2.172366 2.675210 3.734770 2.568815 3.055105 14 H 2.940260 3.752484 4.024624 3.822446 2.682784 15 H 4.357692 4.405685 4.344849 5.365031 4.438257 16 H 3.703232 3.515446 3.810277 4.565357 4.221770 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 2.940259 4.357692 3.703233 0.000000 10 C 3.752484 4.405685 3.515448 1.507676 0.000000 11 C 4.024622 4.344849 3.810278 2.505798 1.315737 12 H 3.822446 5.365031 4.565358 1.085752 2.132213 13 H 2.682783 4.438258 4.221771 1.084354 2.141919 14 H 4.536819 4.938567 3.686994 2.195847 1.077132 15 H 4.938566 4.839338 4.198595 3.486120 2.091431 16 H 3.686991 4.198593 4.126351 2.765555 2.091875 11 12 13 14 15 11 C 0.000000 12 H 3.265538 0.000000 13 H 2.658044 1.752036 0.000000 14 H 2.072388 2.462779 3.065645 0.000000 15 H 1.073474 4.155615 3.725345 2.415623 0.000000 16 H 1.074373 3.623210 2.486047 3.041762 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): 5.1203861 2.5650330 1.9345255 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 221.0645041243 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690770362 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= 4.30D-02 4.97D-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= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000007673 0.000116539 0.000025198 2 6 -0.000119664 0.000397067 -0.000074248 3 6 -0.000591161 -0.000488347 -0.000168424 4 1 0.000000961 0.000010146 0.000007368 5 1 -0.000005213 0.000004806 0.000005068 6 1 0.000075111 0.000093109 -0.000138954 7 1 -0.000061748 -0.000022357 -0.000015878 8 1 -0.000144684 -0.000110823 0.000139213 9 6 0.000007711 0.000116539 -0.000025198 10 6 0.000119797 0.000397038 0.000074245 11 6 0.000590998 -0.000488552 0.000168428 12 1 -0.000000957 0.000010146 -0.000007367 13 1 0.000005215 0.000004805 -0.000005068 14 1 -0.000075083 0.000093138 0.000138959 15 1 0.000061741 -0.000022378 0.000015878 16 1 0.000144650 -0.000110876 -0.000139219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591161 RMS 0.000193554 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 = 0.146688645 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36994 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720798 -1.115446 -0.295075 2 6 0 -1.542805 0.011338 0.277344 3 6 0 -1.873406 1.108703 -0.368890 4 1 0 -1.194288 -2.064302 -0.061461 5 1 0 -0.666322 -1.031996 -1.374901 6 1 0 -1.841528 -0.113081 1.304800 7 1 0 -2.441737 1.891035 0.097218 8 1 0 -1.584812 1.273240 -1.390730 9 6 0 0.720422 -1.115687 0.295085 10 6 0 1.542809 0.010814 -0.277344 11 6 0 1.873780 1.108073 0.368881 12 1 0 1.193591 -2.064704 0.061478 13 1 0 0.665973 -1.032209 1.374909 14 1 0 1.841491 -0.113714 -1.304798 15 1 0 2.442374 1.890210 -0.097234 16 1 0 1.585240 1.272717 1.390719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 C 2.506151 1.315723 0.000000 4 H 1.085861 2.131790 3.259397 0.000000 5 H 1.084414 2.141654 2.655504 1.752007 0.000000 6 H 2.195535 1.077209 2.072440 2.468370 3.066971 7 H 3.486324 2.091360 1.073453 4.150421 3.723351 8 H 2.766369 2.092040 1.074484 3.613675 2.481529 9 C 1.557371 2.528378 3.480907 2.166358 2.172306 10 C 2.528378 3.135074 3.589466 3.441571 2.678123 11 C 3.480907 3.589465 3.819124 4.434208 3.751371 12 H 2.166358 3.441571 4.434208 2.391043 2.566894 13 H 2.172306 2.678123 3.751372 2.566894 3.055563 14 H 2.930586 3.737950 4.021279 3.816626 2.671569 15 H 4.367926 4.421779 4.394373 5.372593 4.453730 16 H 3.723310 3.551809 3.883987 4.579334 4.246161 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 2.930585 4.367926 3.723311 0.000000 10 C 3.737949 4.421779 3.551810 1.507648 0.000000 11 C 4.021278 4.394373 3.883988 2.506151 1.315723 12 H 3.816626 5.372594 4.579334 1.085861 2.131790 13 H 2.671568 4.453731 4.246162 1.084414 2.141654 14 H 4.513826 4.932617 3.697374 2.195535 1.077209 15 H 4.932615 4.887980 4.274577 3.486324 2.091360 16 H 3.697372 4.274577 4.217308 2.766369 2.092040 11 12 13 14 15 11 C 0.000000 12 H 3.259397 0.000000 13 H 2.655504 1.752007 0.000000 14 H 2.072440 2.468369 3.066971 0.000000 15 H 1.073453 4.150421 3.723351 2.415571 0.000000 16 H 1.074484 3.613675 2.481529 3.041984 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): 5.1568438 2.5282401 1.9210595 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 220.8127557388 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690885203 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= 4.31D-02 4.97D-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= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015529 0.000084645 0.000046165 2 6 -0.000106661 0.000424964 -0.000070901 3 6 -0.000471694 -0.000488333 -0.000165979 4 1 0.000001634 0.000011050 0.000012223 5 1 -0.000008732 -0.000000540 0.000010695 6 1 0.000081609 0.000103968 -0.000179206 7 1 -0.000050997 -0.000014913 -0.000019613 8 1 -0.000138595 -0.000120725 0.000181828 9 6 0.000015557 0.000084642 -0.000046165 10 6 0.000106804 0.000424937 0.000070898 11 6 0.000471530 -0.000488496 0.000165982 12 1 -0.000001630 0.000011051 -0.000012223 13 1 0.000008731 -0.000000543 -0.000010695 14 1 -0.000081576 0.000103999 0.000179209 15 1 0.000050992 -0.000014930 0.000019613 16 1 0.000138557 -0.000120776 -0.000181832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488496 RMS 0.000184296 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193878444 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68409 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721560 -1.111940 -0.292498 2 6 0 -1.541796 0.016900 0.278359 3 6 0 -1.896845 1.100152 -0.378602 4 1 0 -1.195010 -2.059730 -0.054003 5 1 0 -0.671133 -1.032310 -1.372874 6 1 0 -1.819419 -0.094316 1.313287 7 1 0 -2.464374 1.883839 0.086167 8 1 0 -1.630268 1.251287 -1.408564 9 6 0 0.721185 -1.112181 0.292508 10 6 0 1.541802 0.016378 -0.278359 11 6 0 1.897216 1.099515 0.378592 12 1 0 1.194315 -2.060133 0.054020 13 1 0 0.670784 -1.032525 1.372883 14 1 0 1.819388 -0.094941 -1.313286 15 1 0 2.465010 1.883007 -0.086183 16 1 0 1.630690 1.250749 1.408553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 C 2.506404 1.315710 0.000000 4 H 1.085975 2.131460 3.253121 0.000000 5 H 1.084479 2.141371 2.652988 1.751987 0.000000 6 H 2.195314 1.077274 2.072496 2.474313 3.068201 7 H 3.486472 2.091303 1.073436 4.145199 3.721350 8 H 2.766983 2.092187 1.074582 3.603765 2.477101 9 C 1.556838 2.529052 3.492690 2.165576 2.172193 10 C 2.529052 3.133450 3.606786 3.442484 2.682310 11 C 3.492690 3.606786 3.868881 4.441828 3.769447 12 H 2.165576 3.442484 4.441828 2.391765 2.563658 13 H 2.172193 2.682310 3.769447 2.563658 3.056128 14 H 2.921080 3.720672 4.014009 3.812189 2.661748 15 H 4.377956 4.435057 4.441188 5.379773 4.471022 16 H 3.742854 3.586696 3.957285 4.591614 4.271660 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042187 1.824849 0.000000 9 C 2.921080 4.377956 3.742854 0.000000 10 C 3.720671 4.435058 3.586697 1.507629 0.000000 11 C 4.014008 4.441187 3.957285 2.506404 1.315710 12 H 3.812188 5.379773 4.591615 1.085975 2.131460 13 H 2.661748 4.471022 4.271661 1.084479 2.141371 14 H 4.487739 4.921855 3.704259 2.195314 1.077274 15 H 4.921854 4.932396 4.349605 3.486472 2.091303 16 H 3.704258 4.349605 4.309292 2.766983 2.092187 11 12 13 14 15 11 C 0.000000 12 H 3.253121 0.000000 13 H 2.652988 1.751987 0.000000 14 H 2.072496 2.474313 3.068201 0.000000 15 H 1.073436 4.145199 3.721350 2.415552 0.000000 16 H 1.074582 3.603765 2.477102 3.042187 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): 5.1931623 2.4942464 1.9086287 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 220.5849552493 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690988946 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= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020473 0.000060623 0.000057373 2 6 -0.000101691 0.000439401 -0.000069852 3 6 -0.000383116 -0.000483781 -0.000159888 4 1 0.000003976 0.000014452 0.000014085 5 1 -0.000011266 -0.000003682 0.000017958 6 1 0.000085006 0.000109914 -0.000215488 7 1 -0.000042373 -0.000010703 -0.000023613 8 1 -0.000132470 -0.000126124 0.000219906 9 6 0.000020494 0.000060617 -0.000057373 10 6 0.000101840 0.000439373 0.000069849 11 6 0.000382953 -0.000483913 0.000159892 12 1 -0.000003972 0.000014453 -0.000014085 13 1 0.000011265 -0.000003686 -0.000017958 14 1 -0.000084970 0.000109946 0.000215491 15 1 0.000042370 -0.000010717 0.000023613 16 1 0.000132430 -0.000126172 -0.000219909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483913 RMS 0.000179465 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 = 0.238466209 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99833 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722543 -1.108810 -0.289321 2 6 0 -1.540006 0.023152 0.279305 3 6 0 -1.919402 1.091332 -0.388615 4 1 0 -1.196118 -2.055053 -0.044496 5 1 0 -0.676994 -1.034244 -1.370339 6 1 0 -1.795760 -0.073164 1.321390 7 1 0 -2.485329 1.877254 0.074295 8 1 0 -1.675556 1.227341 -1.426374 9 6 0 0.722168 -1.109052 0.289330 10 6 0 1.540014 0.022630 -0.279306 11 6 0 1.919770 1.090688 0.388606 12 1 0 1.195424 -2.055456 0.044513 13 1 0 0.676645 -1.034460 1.370348 14 1 0 1.795736 -0.073781 -1.321389 15 1 0 2.485962 1.876415 -0.074311 16 1 0 1.675969 1.226788 1.426364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 C 2.506583 1.315700 0.000000 4 H 1.086088 2.131207 3.246736 0.000000 5 H 1.084544 2.141075 2.650553 1.751971 0.000000 6 H 2.195164 1.077324 2.072548 2.480544 3.069318 7 H 3.486576 2.091258 1.073421 4.139953 3.719390 8 H 2.767441 2.092316 1.074664 3.593544 2.472859 9 C 1.556286 2.529707 3.504168 2.164759 2.172039 10 C 2.529707 3.130267 3.622379 3.443591 2.687464 11 C 3.504168 3.622379 3.917054 4.448822 3.788457 12 H 2.164759 3.443591 4.448822 2.393198 2.559421 13 H 2.172039 2.687464 3.788457 2.559421 3.056748 14 H 2.911731 3.701188 4.003723 3.808816 2.653164 15 H 4.387744 4.446127 4.485797 5.386561 4.489534 16 H 3.761841 3.620356 4.029788 4.602477 4.297703 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042362 1.824864 0.000000 9 C 2.911730 4.387745 3.761842 0.000000 10 C 3.701187 4.446127 3.620357 1.507621 0.000000 11 C 4.003723 4.485797 4.029788 2.506583 1.315700 12 H 3.808816 5.386561 4.602477 1.086088 2.131207 13 H 2.653163 4.489534 4.297703 1.084544 2.141075 14 H 4.459049 4.907340 3.708612 2.195164 1.077324 15 H 4.907340 4.973512 4.423529 3.486576 2.091258 16 H 3.708611 4.423528 4.401231 2.767441 2.092316 11 12 13 14 15 11 C 0.000000 12 H 3.246737 0.000000 13 H 2.650553 1.751971 0.000000 14 H 2.072548 2.480544 3.069318 0.000000 15 H 1.073421 4.139953 3.719390 2.415550 0.000000 16 H 1.074664 3.593544 2.472859 3.042362 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): 5.2298154 2.4625824 1.8970035 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 220.3775759757 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084397 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= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023354 0.000043383 0.000062229 2 6 -0.000101540 0.000444087 -0.000070876 3 6 -0.000317459 -0.000476172 -0.000150824 4 1 0.000006750 0.000018599 0.000014159 5 1 -0.000012901 -0.000005313 0.000024908 6 1 0.000084986 0.000111562 -0.000245253 7 1 -0.000035652 -0.000008687 -0.000027146 8 1 -0.000125227 -0.000127373 0.000250937 9 6 0.000023368 0.000043375 -0.000062230 10 6 0.000101690 0.000444058 0.000070873 11 6 0.000317298 -0.000476281 0.000150828 12 1 -0.000006744 0.000018601 -0.000014159 13 1 0.000012899 -0.000005317 -0.000024908 14 1 -0.000084950 0.000111594 0.000245255 15 1 0.000035649 -0.000008699 0.000027146 16 1 0.000125185 -0.000127418 -0.000250939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476281 RMS 0.000176459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277135352 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31263 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723660 -1.105932 -0.285753 2 6 0 -1.537653 0.029932 0.280069 3 6 0 -1.941283 1.082268 -0.398700 4 1 0 -1.197475 -2.050247 -0.033570 5 1 0 -0.683530 -1.037344 -1.367444 6 1 0 -1.771026 -0.050180 1.328792 7 1 0 -2.505052 1.871060 0.061921 8 1 0 -1.720632 1.201827 -1.443721 9 6 0 0.723286 -1.106174 0.285762 10 6 0 1.537663 0.029411 -0.280070 11 6 0 1.941648 1.081616 0.398691 12 1 0 1.196783 -2.050651 0.033588 13 1 0 0.683180 -1.037563 1.367453 14 1 0 1.771009 -0.050789 -1.328792 15 1 0 2.505684 1.870214 -0.061937 16 1 0 1.721038 1.201259 1.443710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 C 2.506708 1.315696 0.000000 4 H 1.086199 2.131018 3.240250 0.000000 5 H 1.084606 2.140772 2.648238 1.751951 0.000000 6 H 2.195073 1.077358 2.072597 2.487019 3.070315 7 H 3.486649 2.091221 1.073407 4.134674 3.717505 8 H 2.767778 2.092432 1.074732 3.583044 2.468863 9 C 1.555726 2.530339 3.515352 2.163925 2.171857 10 C 2.530339 3.125911 3.636708 3.444810 2.693334 11 C 3.515351 3.636708 3.963960 4.455279 3.807990 12 H 2.163925 3.444810 4.455279 2.395200 2.554459 13 H 2.171857 2.693334 3.807990 2.554459 3.057378 14 H 2.902522 3.679972 3.991241 3.806223 2.645666 15 H 4.397295 4.455578 4.528772 5.392978 4.508805 16 H 3.780307 3.653099 4.101369 4.612197 4.323873 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042514 1.824869 0.000000 9 C 2.902521 4.397295 3.780307 0.000000 10 C 3.679972 4.455578 3.653099 1.507623 0.000000 11 C 3.991240 4.528772 4.101369 2.506708 1.315696 12 H 3.806223 5.392978 4.612198 1.086199 2.131018 13 H 2.645666 4.508806 4.323873 1.084606 2.140772 14 H 4.428179 4.890020 3.711310 2.195073 1.077358 15 H 4.890020 5.012267 4.496422 3.486649 2.091221 16 H 3.711309 4.496422 4.492477 2.767778 2.092432 11 12 13 14 15 11 C 0.000000 12 H 3.240250 0.000000 13 H 2.648238 1.751951 0.000000 14 H 2.072597 2.487019 3.070315 0.000000 15 H 1.073407 4.134674 3.717505 2.415558 0.000000 16 H 1.074732 3.583044 2.468863 3.042514 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): 5.2673384 2.4327505 1.8859481 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 220.1866373440 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691173208 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= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024757 0.000031352 0.000063173 2 6 -0.000104314 0.000442661 -0.000073620 3 6 -0.000267076 -0.000467019 -0.000139331 4 1 0.000009248 0.000022413 0.000013268 5 1 -0.000013759 -0.000005978 0.000030563 6 1 0.000081993 0.000109954 -0.000268573 7 1 -0.000030521 -0.000007917 -0.000029838 8 1 -0.000116614 -0.000125389 0.000275145 9 6 0.000024768 0.000031344 -0.000063174 10 6 0.000104464 0.000442629 0.000073616 11 6 0.000266918 -0.000467110 0.000139335 12 1 -0.000009240 0.000022415 -0.000013268 13 1 0.000013757 -0.000005982 -0.000030563 14 1 -0.000081957 0.000109984 0.000268574 15 1 0.000030518 -0.000007927 0.000029838 16 1 0.000116573 -0.000125431 -0.000275147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467110 RMS 0.000173981 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 = 0.309949632 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62695 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724849 -1.103203 -0.281950 2 6 0 -1.534908 0.037121 0.280572 3 6 0 -1.962674 1.072968 -0.408703 4 1 0 -1.198977 -2.045290 -0.021696 5 1 0 -0.690465 -1.041262 -1.364298 6 1 0 -1.745574 -0.025777 1.335282 7 1 0 -2.523922 1.865079 0.049265 8 1 0 -1.765508 1.175051 -1.460308 9 6 0 0.724476 -1.103445 0.281959 10 6 0 1.534921 0.036601 -0.280572 11 6 0 1.963036 1.072309 0.408694 12 1 0 1.198287 -2.045695 0.021713 13 1 0 0.690114 -1.041483 1.364307 14 1 0 1.745565 -0.026377 -1.335282 15 1 0 2.524551 1.864226 -0.049281 16 1 0 1.765904 1.174467 1.460298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 C 2.506791 1.315699 0.000000 4 H 1.086305 2.130880 3.233658 0.000000 5 H 1.084664 2.140465 2.646063 1.751925 0.000000 6 H 2.195032 1.077381 2.072645 2.493710 3.071188 7 H 3.486699 2.091191 1.073393 4.129346 3.715715 8 H 2.768021 2.092539 1.074787 3.572276 2.465152 9 C 1.555164 2.530951 3.526268 2.163089 2.171656 10 C 2.530951 3.120695 3.650157 3.446083 2.699739 11 C 3.526268 3.650157 4.009905 4.461277 3.827761 12 H 2.163089 3.446083 4.461277 2.397658 2.548980 13 H 2.171656 2.699739 3.827761 2.548980 3.057987 14 H 2.893442 3.657393 3.977203 3.804188 2.639143 15 H 4.406628 4.463892 4.570609 5.399051 4.528516 16 H 3.798297 3.685197 4.172022 4.621003 4.349890 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042648 1.824867 0.000000 9 C 2.893442 4.406628 3.798297 0.000000 10 C 3.657392 4.463892 3.685197 1.507636 0.000000 11 C 3.977203 4.570609 4.172022 2.506791 1.315699 12 H 3.804188 5.399051 4.621003 1.086305 2.130880 13 H 2.639143 4.528517 4.349891 1.084664 2.140465 14 H 4.395448 4.870636 3.713044 2.195032 1.077381 15 H 4.870636 5.049435 4.568432 3.486699 2.091191 16 H 3.713043 4.568432 4.582664 2.768021 2.092539 11 12 13 14 15 11 C 0.000000 12 H 3.233658 0.000000 13 H 2.646063 1.751925 0.000000 14 H 2.072645 2.493710 3.071188 0.000000 15 H 1.073393 4.129346 3.715715 2.415574 0.000000 16 H 1.074787 3.572276 2.465152 3.042648 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): 5.3062132 2.4043333 1.8752663 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 220.0086568175 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691256228 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= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000025097 0.000022934 0.000061663 2 6 -0.000109051 0.000437453 -0.000077589 3 6 -0.000225726 -0.000456972 -0.000125786 4 1 0.000011244 0.000025495 0.000011855 5 1 -0.000013997 -0.000006032 0.000034757 6 1 0.000076678 0.000105997 -0.000286650 7 1 -0.000026565 -0.000007768 -0.000031637 8 1 -0.000106720 -0.000121037 0.000293894 9 6 0.000025105 0.000022925 -0.000061663 10 6 0.000109199 0.000437418 0.000077586 11 6 0.000225572 -0.000457048 0.000125790 12 1 -0.000011235 0.000025498 -0.000011856 13 1 0.000013995 -0.000006037 -0.000034757 14 1 -0.000076643 0.000106025 0.000286650 15 1 0.000026562 -0.000007777 0.000031637 16 1 0.000106680 -0.000121076 -0.000293895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457048 RMS 0.000171471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338718358 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94129 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726067 -1.100546 -0.278019 2 6 0 -1.531901 0.044634 0.280759 3 6 0 -1.983720 1.063436 -0.418522 4 1 0 -1.200554 -2.040162 -0.009204 5 1 0 -0.697610 -1.045744 -1.360978 6 1 0 -1.719662 -0.000246 1.340716 7 1 0 -2.542223 1.859176 0.036469 8 1 0 -1.810201 1.147223 -1.475942 9 6 0 0.725695 -1.100788 0.278029 10 6 0 1.531916 0.044115 -0.280760 11 6 0 1.984079 1.062770 0.418513 12 1 0 1.199865 -2.040567 0.009221 13 1 0 0.697257 -1.045968 1.360987 14 1 0 1.719662 -0.000838 -1.340716 15 1 0 2.542850 1.858318 -0.036485 16 1 0 1.810587 1.146625 1.475932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 C 2.506840 1.315709 0.000000 4 H 1.086406 2.130786 3.226951 0.000000 5 H 1.084718 2.140156 2.644039 1.751889 0.000000 6 H 2.195039 1.077393 2.072694 2.500603 3.071939 7 H 3.486729 2.091169 1.073380 4.123955 3.714030 8 H 2.768181 2.092642 1.074834 3.561238 2.461743 9 C 1.554607 2.531550 3.536945 2.162258 2.171445 10 C 2.531550 3.114849 3.663017 3.447368 2.706557 11 C 3.536945 3.663017 4.055127 4.466880 3.847580 12 H 2.162258 3.447368 4.466880 2.400489 2.543134 13 H 2.171445 2.706557 3.847580 2.543134 3.058553 14 H 2.884488 3.633719 3.962090 3.802555 2.633522 15 H 4.415771 4.471431 4.611684 5.404809 4.548454 16 H 3.815853 3.716861 4.241774 4.629062 4.375568 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 2.884488 4.415771 3.815853 0.000000 10 C 3.633718 4.471431 3.716861 1.507661 0.000000 11 C 3.962090 4.611684 4.241774 2.506840 1.315709 12 H 3.802555 5.404809 4.629062 1.086406 2.130786 13 H 2.633522 4.548454 4.375568 1.084718 2.140156 14 H 4.361080 4.849737 3.714331 2.195039 1.077393 15 H 4.849737 5.085597 4.639692 3.486729 2.091169 16 H 3.714331 4.639692 4.671581 2.768181 2.092642 11 12 13 14 15 11 C 0.000000 12 H 3.226951 0.000000 13 H 2.644039 1.751889 0.000000 14 H 2.072694 2.500603 3.071939 0.000000 15 H 1.073380 4.123955 3.714030 2.415598 0.000000 16 H 1.074834 3.561238 2.461743 3.042769 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): 5.3468347 2.3770176 1.8648107 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 219.8409182584 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333716 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= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000024643 0.000016810 0.000058433 2 6 -0.000115329 0.000429522 -0.000082255 3 6 -0.000188717 -0.000445895 -0.000110347 4 1 0.000012752 0.000027803 0.000010108 5 1 -0.000013749 -0.000005677 0.000037677 6 1 0.000069582 0.000100279 -0.000300757 7 1 -0.000023367 -0.000007886 -0.000032621 8 1 -0.000095658 -0.000114893 0.000308593 9 6 0.000024649 0.000016801 -0.000058433 10 6 0.000115474 0.000429485 0.000082252 11 6 0.000188566 -0.000445958 0.000110351 12 1 -0.000012742 0.000027807 -0.000010109 13 1 0.000013747 -0.000005682 -0.000037676 14 1 -0.000069549 0.000100306 0.000300756 15 1 0.000023365 -0.000007894 0.000032621 16 1 0.000095619 -0.000114928 -0.000308593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445958 RMS 0.000168666 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 = 0.365978513 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25564 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727286 -1.097903 -0.274037 2 6 0 -1.528728 0.052412 0.280596 3 6 0 -2.004527 1.053670 -0.428090 4 1 0 -1.202154 -2.034849 0.003670 5 1 0 -0.704831 -1.050608 -1.357540 6 1 0 -1.693487 0.026200 1.344998 7 1 0 -2.560167 1.853254 0.023627 8 1 0 -1.854719 1.118495 -1.490496 9 6 0 0.726916 -1.098146 0.274046 10 6 0 1.528746 0.051894 -0.280596 11 6 0 2.004882 1.052998 0.428081 12 1 0 1.201468 -2.035254 -0.003653 13 1 0 0.704476 -1.050834 1.357548 14 1 0 1.693496 0.025617 -1.344998 15 1 0 2.560792 1.852390 -0.023643 16 1 0 1.855096 1.117882 1.490487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507698 0.000000 3 C 2.506859 1.315727 0.000000 4 H 1.086503 2.130726 3.220119 0.000000 5 H 1.084767 2.139848 2.642172 1.751842 0.000000 6 H 2.195091 1.077397 2.072747 2.507686 3.072566 7 H 3.486744 2.091155 1.073368 4.118487 3.712453 8 H 2.768266 2.092742 1.074873 3.549922 2.458643 9 C 1.554059 2.532145 3.547406 2.161441 2.171228 10 C 2.532145 3.108551 3.675504 3.448640 2.713703 11 C 3.547406 3.675504 4.099804 4.472136 3.867317 12 H 2.161441 3.448640 4.472136 2.403633 2.537028 13 H 2.171228 2.713703 3.867317 2.537028 3.059060 14 H 2.875663 3.609155 3.946262 3.801212 2.628762 15 H 4.424746 4.478466 4.652275 5.410280 4.568475 16 H 3.833007 3.748244 4.310655 4.636498 4.400776 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 2.875663 4.424746 3.833007 0.000000 10 C 3.609155 4.478466 3.748244 1.507698 0.000000 11 C 3.946262 4.652275 4.310656 2.506859 1.315727 12 H 3.801212 5.410280 4.636498 1.086503 2.130726 13 H 2.628762 4.568475 4.400776 1.084767 2.139848 14 H 4.325243 4.827736 3.715559 2.195091 1.077397 15 H 4.827736 5.121177 4.710307 3.486744 2.091155 16 H 3.715559 4.710307 4.759096 2.768266 2.092742 11 12 13 14 15 11 C 0.000000 12 H 3.220119 0.000000 13 H 2.642172 1.751842 0.000000 14 H 2.072747 2.507686 3.072566 0.000000 15 H 1.073368 4.118487 3.712453 2.415632 0.000000 16 H 1.074873 3.549922 2.458643 3.042882 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): 5.3895227 2.3505745 1.8544735 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 219.6813517883 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691405468 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= 4.35D-02 4.94D-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= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000023544 0.000012013 0.000053770 2 6 -0.000123023 0.000419103 -0.000087134 3 6 -0.000152628 -0.000433214 -0.000092971 4 1 0.000013852 0.000029395 0.000008084 5 1 -0.000013103 -0.000005018 0.000039553 6 1 0.000061047 0.000093112 -0.000311793 7 1 -0.000020583 -0.000008074 -0.000032867 8 1 -0.000083461 -0.000107260 0.000320257 9 6 0.000023549 0.000012004 -0.000053770 10 6 0.000123164 0.000419063 0.000087131 11 6 0.000152481 -0.000433265 0.000092975 12 1 -0.000013842 0.000029400 -0.000008084 13 1 0.000013102 -0.000005023 -0.000039552 14 1 -0.000061016 0.000093135 0.000311793 15 1 0.000020580 -0.000008081 0.000032867 16 1 0.000083425 -0.000107291 -0.000320257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433265 RMS 0.000165413 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 = 0.394449017 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56998 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728486 -1.095229 -0.270060 2 6 0 -1.525469 0.060406 0.280057 3 6 0 -2.025175 1.043672 -0.437361 4 1 0 -1.203745 -2.029337 0.016745 5 1 0 -0.712029 -1.055712 -1.354026 6 1 0 -1.667212 0.053393 1.348061 7 1 0 -2.577919 1.847235 0.010806 8 1 0 -1.899063 1.088984 -1.503881 9 6 0 0.728116 -1.095473 0.270069 10 6 0 1.525490 0.059889 -0.280057 11 6 0 2.025528 1.042993 0.437352 12 1 0 1.203060 -2.029744 -0.016728 13 1 0 0.711673 -1.055941 1.354035 14 1 0 1.667230 0.052819 -1.348062 15 1 0 2.578542 1.846365 -0.010822 16 1 0 1.899430 1.088356 1.503872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 C 2.506849 1.315753 0.000000 4 H 1.086594 2.130697 3.213153 0.000000 5 H 1.084811 2.139540 2.640463 1.751783 0.000000 6 H 2.195189 1.077392 2.072806 2.514950 3.073071 7 H 3.486744 2.091149 1.073356 4.112931 3.710986 8 H 2.768276 2.092840 1.074906 3.538319 2.455856 9 C 1.553522 2.532746 3.557670 2.160639 2.171010 10 C 2.532746 3.101947 3.687790 3.449881 2.721114 11 C 3.557670 3.687790 4.144070 4.477088 3.886877 12 H 2.160639 3.449881 4.477088 2.407037 2.530744 13 H 2.171010 2.721114 3.886877 2.530744 3.059497 14 H 2.866978 3.583875 3.930016 3.800075 2.624833 15 H 4.433578 4.485217 4.692597 5.415489 4.588475 16 H 3.849782 3.779463 4.378688 4.643409 4.425418 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042989 1.824848 0.000000 9 C 2.866978 4.433578 3.849782 0.000000 10 C 3.583875 4.485217 3.779463 1.507748 0.000000 11 C 3.930016 4.692597 4.378688 2.506849 1.315753 12 H 3.800075 5.415489 4.643409 1.086594 2.130697 13 H 2.624833 4.588475 4.425418 1.084811 2.139540 14 H 4.288075 4.804971 3.717037 2.195189 1.077392 15 H 4.804970 5.156506 4.780355 3.486744 2.091149 16 H 3.717037 4.780355 4.845114 2.768276 2.092840 11 12 13 14 15 11 C 0.000000 12 H 3.213153 0.000000 13 H 2.640463 1.751783 0.000000 14 H 2.072806 2.514950 3.073071 0.000000 15 H 1.073356 4.112931 3.710986 2.415679 0.000000 16 H 1.074906 3.538319 2.455856 3.042989 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): 5.4345518 2.3248282 1.8441713 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 219.5282840676 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691470893 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= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021872 0.000007872 0.000047725 2 6 -0.000132141 0.000406002 -0.000091805 3 6 -0.000114948 -0.000418189 -0.000073492 4 1 0.000014608 0.000030305 0.000005786 5 1 -0.000012108 -0.000004108 0.000040533 6 1 0.000051256 0.000084629 -0.000320198 7 1 -0.000017951 -0.000008205 -0.000032396 8 1 -0.000070096 -0.000098256 0.000329420 9 6 0.000021875 0.000007865 -0.000047725 10 6 0.000132278 0.000405958 0.000091802 11 6 0.000114807 -0.000418227 0.000073496 12 1 -0.000014598 0.000030310 -0.000005786 13 1 0.000012106 -0.000004112 -0.000040533 14 1 -0.000051228 0.000084649 0.000320197 15 1 0.000017948 -0.000008211 0.000032396 16 1 0.000070063 -0.000098282 -0.000329420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418227 RMS 0.000161613 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 = 0.427263621 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88433 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729650 -1.092483 -0.266138 2 6 0 -1.522199 0.068574 0.279123 3 6 0 -2.045738 1.033441 -0.446296 4 1 0 -1.205295 -2.023621 0.029861 5 1 0 -0.719115 -1.060928 -1.350479 6 1 0 -1.640996 0.081182 1.349859 7 1 0 -2.595629 1.841050 -0.001934 8 1 0 -1.943222 1.058798 -1.516030 9 6 0 0.729281 -1.092727 0.266147 10 6 0 1.522222 0.068058 -0.279124 11 6 0 2.046087 1.032755 0.446287 12 1 0 1.204612 -2.024028 -0.029844 13 1 0 0.718757 -1.061160 1.350488 14 1 0 1.641023 0.080616 -1.349860 15 1 0 2.596251 1.840173 0.001919 16 1 0 1.943580 1.058155 1.516021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 C 2.506811 1.315787 0.000000 4 H 1.086679 2.130689 3.206041 0.000000 5 H 1.084851 2.139234 2.638913 1.751710 0.000000 6 H 2.195334 1.077380 2.072869 2.522384 3.073452 7 H 3.486732 2.091152 1.073344 4.107276 3.709630 8 H 2.768212 2.092936 1.074935 3.526417 2.453382 9 C 1.552999 2.533367 3.567758 2.159856 2.170793 10 C 2.533367 3.095179 3.700034 3.451078 2.728736 11 C 3.567758 3.700034 4.188047 4.481777 3.906177 12 H 2.159856 3.451078 4.481777 2.410647 2.524354 13 H 2.170793 2.728736 3.906177 2.524354 3.059853 14 H 2.858444 3.558048 3.913632 3.799075 2.621712 15 H 4.442290 4.491885 4.732840 5.420464 4.608364 16 H 3.866198 3.810617 4.445892 4.649884 4.449413 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043090 1.824839 0.000000 9 C 2.858444 4.442290 3.866198 0.000000 10 C 3.558048 4.491885 3.810618 1.507812 0.000000 11 C 3.913632 4.732840 4.445892 2.506811 1.315787 12 H 3.799075 5.420464 4.649884 1.086679 2.130689 13 H 2.621712 4.608364 4.449413 1.084851 2.139234 14 H 4.249722 4.781762 3.719041 2.195334 1.077380 15 H 4.781762 5.191881 4.849900 3.486732 2.091152 16 H 3.719041 4.849900 4.929560 2.768212 2.092936 11 12 13 14 15 11 C 0.000000 12 H 3.206041 0.000000 13 H 2.638913 1.751710 0.000000 14 H 2.072869 2.522384 3.073452 0.000000 15 H 1.073344 4.107276 3.709630 2.415741 0.000000 16 H 1.074935 3.526417 2.453382 3.043090 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): 5.4821839 2.2996257 1.8338319 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 219.3801848287 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691529078 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= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000019655 0.000003920 0.000040266 2 6 -0.000142703 0.000389864 -0.000095908 3 6 -0.000073787 -0.000400063 -0.000051708 4 1 0.000015038 0.000030500 0.000003220 5 1 -0.000010780 -0.000002981 0.000040654 6 1 0.000040306 0.000074890 -0.000325966 7 1 -0.000015279 -0.000008174 -0.000031163 8 1 -0.000055499 -0.000087912 0.000336157 9 6 0.000019657 0.000003914 -0.000040266 10 6 0.000142835 0.000389817 0.000095905 11 6 0.000073652 -0.000400088 0.000051711 12 1 -0.000015027 0.000030505 -0.000003220 13 1 0.000010779 -0.000002985 -0.000040653 14 1 -0.000040281 0.000074906 0.000325965 15 1 0.000015276 -0.000008179 0.000031163 16 1 0.000055470 -0.000087934 -0.000336157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400088 RMS 0.000157224 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 = 0.468482444 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19867 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730759 -1.089620 -0.262327 2 6 0 -1.518998 0.076871 0.277779 3 6 0 -2.066291 1.022976 -0.454858 4 1 0 -1.206779 -2.017692 0.042848 5 1 0 -0.725994 -1.066122 -1.346949 6 1 0 -1.615012 0.109405 1.350359 7 1 0 -2.613457 1.834621 -0.014532 8 1 0 -1.987184 1.028047 -1.526890 9 6 0 0.730392 -1.089865 0.262336 10 6 0 1.519024 0.076356 -0.277780 11 6 0 2.066636 1.022282 0.454849 12 1 0 1.206098 -2.018100 -0.042831 13 1 0 0.725634 -1.066356 1.346958 14 1 0 1.615049 0.108848 -1.350360 15 1 0 2.614076 1.833739 0.014517 16 1 0 1.987530 1.027390 1.526881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 C 2.506746 1.315827 0.000000 4 H 1.086758 2.130697 3.198771 0.000000 5 H 1.084887 2.138932 2.637527 1.751621 0.000000 6 H 2.195523 1.077360 2.072938 2.529976 3.073709 7 H 3.486709 2.091165 1.073334 4.101506 3.708390 8 H 2.768075 2.093027 1.074958 3.514205 2.451229 9 C 1.552492 2.534022 3.577694 2.159090 2.170580 10 C 2.534022 3.088402 3.712402 3.452223 2.736510 11 C 3.577694 3.712402 4.231861 4.486250 3.925136 12 H 2.159090 3.452223 4.486250 2.414398 2.517929 13 H 2.170580 2.736510 3.925136 2.517929 3.060124 14 H 2.850081 3.531871 3.897412 3.798147 2.619361 15 H 4.450910 4.498688 4.773205 5.425243 4.628050 16 H 3.882279 3.841807 4.512291 4.656017 4.472684 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 2.850081 4.450910 3.882279 0.000000 10 C 3.531871 4.498688 3.841808 1.507892 0.000000 11 C 3.897412 4.773205 4.512291 2.506746 1.315827 12 H 3.798147 5.425243 4.656017 1.086758 2.130697 13 H 2.619361 4.628050 4.472684 1.084887 2.138932 14 H 4.210366 4.758465 3.721851 2.195523 1.077360 15 H 4.758465 5.227614 4.919010 3.486709 2.091165 16 H 3.721851 4.919010 5.012371 2.768075 2.093027 11 12 13 14 15 11 C 0.000000 12 H 3.198771 0.000000 13 H 2.637527 1.751621 0.000000 14 H 2.072938 2.529976 3.073709 0.000000 15 H 1.073334 4.101506 3.708390 2.415821 0.000000 16 H 1.074958 3.514205 2.451229 3.043185 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): 5.5327009 2.2748115 1.8233817 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 219.2354382210 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: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691578844 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= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016919 -0.000000202 0.000031405 2 6 -0.000154612 0.000370341 -0.000099138 3 6 -0.000027656 -0.000378130 -0.000027455 4 1 0.000015108 0.000029872 0.000000431 5 1 -0.000009132 -0.000001689 0.000039837 6 1 0.000028286 0.000063962 -0.000328677 7 1 -0.000012415 -0.000007864 -0.000029067 8 1 -0.000039635 -0.000076254 0.000340108 9 6 0.000016919 -0.000000208 -0.000031405 10 6 0.000154737 0.000370290 0.000099135 11 6 0.000027528 -0.000378139 0.000027459 12 1 -0.000015098 0.000029876 -0.000000432 13 1 0.000009131 -0.000001693 -0.000039837 14 1 -0.000028264 0.000063975 0.000328676 15 1 0.000012412 -0.000007868 0.000029068 16 1 0.000039610 -0.000076270 -0.000340108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378139 RMS 0.000152273 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 = 0.524360611 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51301 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 -0.00122 0.31439 3 -0.00464 0.62867 4 -0.00963 0.94295 5 -0.01550 1.25720 6 -0.02165 1.57144 7 -0.02765 1.88565 8 -0.03323 2.19981 9 -0.03820 2.51387 10 -0.04254 2.82782 11 -0.04628 3.14175 12 -0.04953 3.45581 13 -0.05239 3.77001 14 -0.05490 4.08429 15 -0.05711 4.39860 16 -0.05906 4.71292 17 -0.06078 5.02725 18 -0.06230 5.34159 19 -0.06363 5.65592 20 -0.06480 5.97026 21 -0.06583 6.28459 22 -0.06674 6.59894 23 -0.06753 6.91329 24 -0.06823 7.22765 25 -0.06883 7.54201 26 -0.06936 7.85638 27 -0.06980 8.17073 28 -0.07018 8.48507 29 -0.07050 8.79936 30 -0.07077 9.11360 31 -0.07098 9.42776 32 -0.07117 9.74184 33 -0.07132 10.05588 34 -0.07145 10.36994 35 -0.07156 10.68409 36 -0.07167 10.99833 37 -0.07176 11.31263 38 -0.07185 11.62695 39 -0.07193 11.94129 40 -0.07201 12.25564 41 -0.07208 12.56998 42 -0.07215 12.88433 43 -0.07221 13.19867 44 -0.07226 13.51301 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730759 -1.089620 -0.262327 2 6 0 -1.518998 0.076871 0.277779 3 6 0 -2.066291 1.022976 -0.454858 4 1 0 -1.206779 -2.017692 0.042848 5 1 0 -0.725994 -1.066122 -1.346949 6 1 0 -1.615012 0.109405 1.350359 7 1 0 -2.613457 1.834621 -0.014532 8 1 0 -1.987184 1.028047 -1.526890 9 6 0 0.730392 -1.089865 0.262336 10 6 0 1.519024 0.076356 -0.277780 11 6 0 2.066636 1.022282 0.454849 12 1 0 1.206098 -2.018100 -0.042831 13 1 0 0.725634 -1.066356 1.346958 14 1 0 1.615049 0.108848 -1.350360 15 1 0 2.614076 1.833739 0.014517 16 1 0 1.987530 1.027390 1.526881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 C 2.506746 1.315827 0.000000 4 H 1.086758 2.130697 3.198771 0.000000 5 H 1.084887 2.138932 2.637527 1.751621 0.000000 6 H 2.195523 1.077360 2.072938 2.529976 3.073709 7 H 3.486709 2.091165 1.073334 4.101506 3.708390 8 H 2.768075 2.093027 1.074958 3.514205 2.451229 9 C 1.552492 2.534022 3.577694 2.159090 2.170580 10 C 2.534022 3.088402 3.712402 3.452223 2.736510 11 C 3.577694 3.712402 4.231861 4.486250 3.925136 12 H 2.159090 3.452223 4.486250 2.414398 2.517929 13 H 2.170580 2.736510 3.925136 2.517929 3.060124 14 H 2.850081 3.531871 3.897412 3.798147 2.619361 15 H 4.450910 4.498688 4.773205 5.425243 4.628050 16 H 3.882279 3.841807 4.512291 4.656017 4.472684 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 2.850081 4.450910 3.882279 0.000000 10 C 3.531871 4.498688 3.841808 1.507892 0.000000 11 C 3.897412 4.773205 4.512291 2.506746 1.315827 12 H 3.798147 5.425243 4.656017 1.086758 2.130697 13 H 2.619361 4.628050 4.472684 1.084887 2.138932 14 H 4.210366 4.758465 3.721851 2.195523 1.077360 15 H 4.758465 5.227614 4.919010 3.486709 2.091165 16 H 3.721851 4.919010 5.012371 2.768075 2.093027 11 12 13 14 15 11 C 0.000000 12 H 3.198771 0.000000 13 H 2.637527 1.751621 0.000000 14 H 2.072938 2.529976 3.073709 0.000000 15 H 1.073334 4.101506 3.708390 2.415821 0.000000 16 H 1.074958 3.514205 2.451229 3.043185 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): 5.5327009 2.2748115 1.8233817 ********************************************************************** 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 -0.51982 -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 0.43687 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 1.11825 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 -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268844 -0.078620 0.387635 0.391173 -0.041344 2 C 0.268844 5.267896 0.548312 -0.048455 -0.049950 0.398272 3 C -0.078620 0.548312 5.185862 0.000915 0.001887 -0.040426 4 H 0.387635 -0.048455 0.000915 0.504488 -0.023300 -0.000441 5 H 0.391173 -0.049950 0.001887 -0.023300 0.500306 0.002264 6 H -0.041344 0.398272 -0.040426 -0.000441 0.002264 0.462423 7 H 0.002621 -0.051179 0.396277 -0.000063 0.000054 -0.002170 8 H -0.002003 -0.054759 0.399826 0.000067 0.002350 0.002328 9 C 0.246645 -0.091708 0.000742 -0.044728 -0.041275 -0.000211 10 C -0.091708 0.001075 0.000818 0.003914 -0.001501 0.000144 11 C 0.000742 0.000818 -0.000011 -0.000048 0.000118 0.000025 12 H -0.044728 0.003914 -0.000048 -0.001539 -0.000989 -0.000032 13 H -0.041275 -0.001501 0.000118 -0.000989 0.002894 0.001932 14 H -0.000211 0.000144 0.000025 -0.000032 0.001932 0.000013 15 H -0.000071 0.000007 0.000009 0.000001 0.000000 0.000000 16 H -0.000006 0.000060 0.000002 0.000000 0.000006 0.000032 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246645 -0.091708 0.000742 -0.044728 2 C -0.051179 -0.054759 -0.091708 0.001075 0.000818 0.003914 3 C 0.396277 0.399826 0.000742 0.000818 -0.000011 -0.000048 4 H -0.000063 0.000067 -0.044728 0.003914 -0.000048 -0.001539 5 H 0.000054 0.002350 -0.041275 -0.001501 0.000118 -0.000989 6 H -0.002170 0.002328 -0.000211 0.000144 0.000025 -0.000032 7 H 0.467699 -0.021811 -0.000071 0.000007 0.000009 0.000001 8 H -0.021811 0.471516 -0.000006 0.000060 0.000002 0.000000 9 C -0.000071 -0.000006 5.459646 0.268844 -0.078620 0.387635 10 C 0.000007 0.000060 0.268844 5.267896 0.548312 -0.048455 11 C 0.000009 0.000002 -0.078620 0.548312 5.185862 0.000915 12 H 0.000001 0.000000 0.387635 -0.048455 0.000915 0.504488 13 H 0.000000 0.000006 0.391173 -0.049950 0.001887 -0.023300 14 H 0.000000 0.000032 -0.041344 0.398272 -0.040426 -0.000441 15 H 0.000000 0.000000 0.002621 -0.051179 0.396277 -0.000063 16 H 0.000000 0.000000 -0.002003 -0.054759 0.399826 0.000067 13 14 15 16 1 C -0.041275 -0.000211 -0.000071 -0.000006 2 C -0.001501 0.000144 0.000007 0.000060 3 C 0.000118 0.000025 0.000009 0.000002 4 H -0.000989 -0.000032 0.000001 0.000000 5 H 0.002894 0.001932 0.000000 0.000006 6 H 0.001932 0.000013 0.000000 0.000032 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000006 0.000032 0.000000 0.000000 9 C 0.391173 -0.041344 0.002621 -0.002003 10 C -0.049950 0.398272 -0.051179 -0.054759 11 C 0.001887 -0.040426 0.396277 0.399826 12 H -0.023300 -0.000441 -0.000063 0.000067 13 H 0.500306 0.002264 0.000054 0.002350 14 H 0.002264 0.462423 -0.002170 0.002328 15 H 0.000054 -0.002170 0.467699 -0.021811 16 H 0.002350 0.002328 -0.021811 0.471516 Mulliken charges: 1 1 C -0.457340 2 C -0.191790 3 C -0.415688 4 H 0.222575 5 H 0.214034 6 H 0.217192 7 H 0.208625 8 H 0.202393 9 C -0.457340 10 C -0.191790 11 C -0.415688 12 H 0.222575 13 H 0.214034 14 H 0.217192 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025402 3 C -0.004671 9 C -0.020731 10 C 0.025402 11 C -0.004671 APT charges: 1 1 C -0.914512 2 C -0.480146 3 C -0.903152 4 H 0.501430 5 H 0.382132 6 H 0.423349 7 H 0.595984 8 H 0.394914 9 C -0.914512 10 C -0.480146 11 C -0.903152 12 H 0.501430 13 H 0.382132 14 H 0.423349 15 H 0.595984 16 H 0.394914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 2 C -0.056797 3 C 0.087747 9 C -0.030950 10 C -0.056797 11 C 0.087747 Electronic spatial extent (au): = 723.7011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1942 ZZ= -36.3209 XY= 0.0006 XZ= -0.5885 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5000 XY= 0.0006 XZ= -0.5885 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= -0.6044 ZZZ= 0.0000 XYY= -0.0027 XXY= 7.6816 XXZ= 0.0003 XZZ= 0.0002 YZZ= 1.1671 YYZ= -0.0003 XYZ= 0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1859 YYYY= -258.7930 ZZZZ= -99.8215 XXXY= 0.0479 XXXZ= -38.0140 YYYX= 0.0229 YYYZ= 0.0061 ZZZX= -28.6780 ZZZY= 0.0052 XXYY= -131.7670 XXZZ= -117.7556 YYZZ= -63.0247 XXYZ= 0.0026 YYXZ= -11.5308 ZZXY= 0.0092 N-N= 2.192354382210D+02 E-N=-9.767321622821D+02 KE= 2.312753285491D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.003 52.554 4.473 -0.001 52.013 This type of calculation cannot be archived. PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 12:56:49 2015.